vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.01 19:48:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = OPT_PMDAODA
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: OPT_PMDAODA
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.479 0.137 0.006- 26 1.36 23 1.52 2 1.55
2 0.510 0.160 0.010- 3 1.40 8 1.41 1 1.55
3 0.536 0.143 0.025- 5 1.39 2 1.40 4 1.54
4 0.524 0.107 0.034- 27 1.36 23 1.51 3 1.54
5 0.567 0.157 0.032- 30 1.09 3 1.39 6 1.40
6 0.570 0.191 0.022- 5 1.40 7 1.41 10 1.54
7 0.544 0.209 0.007- 8 1.41 6 1.41 9 1.55
8 0.513 0.194 1.000- 31 1.09 7 1.41 2 1.41
9 0.556 0.245 0.001- 28 1.36 24 1.51 7 1.55
10 0.601 0.213 0.026- 29 1.36 24 1.51 6 1.54
11 0.613 0.278 0.014- 16 1.40 12 1.40 24 1.51
12 0.599 0.310 0.007- 32 1.09 13 1.40 11 1.40
13 0.619 0.339 0.010- 33 1.09 12 1.40 14 1.40
14 0.653 0.336 0.018- 13 1.40 15 1.40 25 1.49
15 0.667 0.304 0.023- 34 1.09 16 1.40 14 1.40
16 0.648 0.276 0.021- 35 1.10 15 1.40 11 1.40
17 0.696 0.369 0.991- 22 1.40 18 1.40 25 1.50
18 0.689 0.391 0.965- 36 1.09 17 1.40 19 1.40
19 0.710 0.393 0.937- 37 1.09 20 1.40 18 1.40
20 0.738 0.373 0.935- 41 1.09 21 1.39 19 1.40
21 0.745 0.350 0.961- 38 1.09 20 1.39 22 1.40
22 0.724 0.348 0.988- 39 1.09 21 1.40 17 1.40
23 0.488 0.104 0.022- 40 1.07 4 1.51 1 1.52
24 0.591 0.248 0.014- 10 1.51 11 1.51 9 1.51
25 0.674 0.367 0.021- 14 1.49 17 1.50
26 0.449 0.144 0.991- 1 1.36
27 0.543 0.083 0.049- 4 1.36
28 0.538 0.270 0.987- 9 1.36
29 0.631 0.204 0.039- 10 1.36
30 0.587 0.143 0.044- 5 1.09
31 0.494 0.207 0.986- 8 1.09
32 0.573 0.312 0.000- 12 1.09
33 0.608 0.363 0.007- 13 1.09
34 0.694 0.302 0.027- 15 1.09
35 0.659 0.251 0.025- 16 1.10
36 0.667 0.408 0.967- 18 1.09
37 0.705 0.411 0.917- 19 1.09
38 0.767 0.334 0.959- 21 1.09
39 0.730 0.330 0.008- 22 1.09
40 0.473 0.082 0.025- 23 1.07
41 0.755 0.374 0.913- 20 1.09
LATTYP: Found a simple cubic cell.
ALAT = 40.0000000000
Lattice vectors:
A1 = ( 40.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 40.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 40.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 64000.0000
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
position of ions in fractional coordinates (direct lattice)
0.479174210 0.136869610 0.005893190
0.509777740 0.160180680 0.009610140
0.535737070 0.142676260 0.025428470
0.524123060 0.106875230 0.033679060
0.566671670 0.157171690 0.031956320
0.570357270 0.190604780 0.022235620
0.544210390 0.208755220 0.007311010
0.513386440 0.193788400 0.999526640
0.555858170 0.245191120 0.001189750
0.601154230 0.213403270 0.026324770
0.613382500 0.278428800 0.013650740
0.599350160 0.310015380 0.007449660
0.618978710 0.338745800 0.010420230
0.653016040 0.335854550 0.017993500
0.667406160 0.304197090 0.022705860
0.647518110 0.275584710 0.020990480
0.696303580 0.368635150 0.990850200
0.689291870 0.391452300 0.965352400
0.710248850 0.393270490 0.937352580
0.738278850 0.372618790 0.935204340
0.745232360 0.349897940 0.960650020
0.724278730 0.347881530 0.988478970
0.488478100 0.103660930 0.021782010
0.591409080 0.247664180 0.013876440
0.674073180 0.366549900 0.020863190
0.449488610 0.144491500 0.991069270
0.542627840 0.082662620 0.048852150
0.537555800 0.270391130 0.987260300
0.631438730 0.204375110 0.039136370
0.586815110 0.143299750 0.043796120
0.493605450 0.207307480 0.986468250
0.573108390 0.312100450 0.000211340
0.607782040 0.363442080 0.007049410
0.694165820 0.301940800 0.027378360
0.658570000 0.250893510 0.025385580
0.667382990 0.407581580 0.967071290
0.704838170 0.410969300 0.917460140
0.767194520 0.334008720 0.958987810
0.729535750 0.329866730 0.008126930
0.472679090 0.082223700 0.024567620
0.754573760 0.373979910 0.913448350
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.025000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.025000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.025000000 0.025000000 0.025000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 93
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2257 max aug-charges IRDMAX= 1726
dimension x,y,z NGX = 196 NGY = 196 NGZ = 196
dimension x,y,z NGXF= 392 NGYF= 392 NGZF= 392
support grid NGXF= 392 NGYF= 392 NGZF= 392
ions per type = 22 2 5 12
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.15, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 a.u.
SYSTEM = OPT_PMDAODA
POSCAR = OPT_PMDAODA
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 65.23 65.23 65.23*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.366E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 140.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.27E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 1560.98 10533.98
Fermi-wavevector in a.u.,A,eV,Ry = 0.212516 0.401596 0.614478 0.045163
Thomas-Fermi vector in A = 0.982991
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 23
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.47917421 0.13686961 0.00589319
0.50977774 0.16018068 0.00961014
0.53573707 0.14267626 0.02542847
0.52412306 0.10687523 0.03367906
0.56667167 0.15717169 0.03195632
0.57035727 0.19060478 0.02223562
0.54421039 0.20875522 0.00731101
0.51338644 0.19378840 0.99952664
0.55585817 0.24519112 0.00118975
0.60115423 0.21340327 0.02632477
0.61338250 0.27842880 0.01365074
0.59935016 0.31001538 0.00744966
0.61897871 0.33874580 0.01042023
0.65301604 0.33585455 0.01799350
0.66740616 0.30419709 0.02270586
0.64751811 0.27558471 0.02099048
0.69630358 0.36863515 0.99085020
0.68929187 0.39145230 0.96535240
0.71024885 0.39327049 0.93735258
0.73827885 0.37261879 0.93520434
0.74523236 0.34989794 0.96065002
0.72427873 0.34788153 0.98847897
0.48847810 0.10366093 0.02178201
0.59140908 0.24766418 0.01387644
0.67407318 0.36654990 0.02086319
0.44948861 0.14449150 0.99106927
0.54262784 0.08266262 0.04885215
0.53755580 0.27039113 0.98726030
0.63143873 0.20437511 0.03913637
0.58681511 0.14329975 0.04379612
0.49360545 0.20730748 0.98646825
0.57310839 0.31210045 0.00021134
0.60778204 0.36344208 0.00704941
0.69416582 0.30194080 0.02737836
0.65857000 0.25089351 0.02538558
0.66738299 0.40758158 0.96707129
0.70483817 0.41096930 0.91746014
0.76719452 0.33400872 0.95898781
0.72953575 0.32986673 0.00812693
0.47267909 0.08222370 0.02456762
0.75457376 0.37397991 0.91344835
position of ions in cartesian coordinates (Angst):
19.16696840 5.47478440 0.23572760
20.39110960 6.40722720 0.38440560
21.42948280 5.70705040 1.01713880
20.96492240 4.27500920 1.34716240
22.66686680 6.28686760 1.27825280
22.81429080 7.62419120 0.88942480
21.76841560 8.35020880 0.29244040
20.53545760 7.75153600 39.98106560
22.23432680 9.80764480 0.04759000
24.04616920 8.53613080 1.05299080
24.53530000 11.13715200 0.54602960
23.97400640 12.40061520 0.29798640
24.75914840 13.54983200 0.41680920
26.12064160 13.43418200 0.71974000
26.69624640 12.16788360 0.90823440
25.90072440 11.02338840 0.83961920
27.85214320 14.74540600 39.63400800
27.57167480 15.65809200 38.61409600
28.40995400 15.73081960 37.49410320
29.53115400 14.90475160 37.40817360
29.80929440 13.99591760 38.42600080
28.97114920 13.91526120 39.53915880
19.53912400 4.14643720 0.87128040
23.65636320 9.90656720 0.55505760
26.96292720 14.66199600 0.83452760
17.97954440 5.77966000 39.64277080
21.70511360 3.30650480 1.95408600
21.50223200 10.81564520 39.49041200
25.25754920 8.17500440 1.56545480
23.47260440 5.73199000 1.75184480
19.74421800 8.29229920 39.45873000
22.92433560 12.48401800 0.00845360
24.31128160 14.53768320 0.28197640
27.76663280 12.07763200 1.09513440
26.34280000 10.03574040 1.01542320
26.69531960 16.30326320 38.68285160
28.19352680 16.43877200 36.69840560
30.68778080 13.36034880 38.35951240
29.18143000 13.19466920 0.32507720
18.90716360 3.28894800 0.98270480
30.18295040 14.95919640 36.53793400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1162695
maximum and minimum number of plane-waves per node : 1162695 1162695
maximum number of plane-waves: 1162695
maximum index in each direction:
IXMAX= 65 IYMAX= 65 IZMAX= 65
IXMIN= -65 IYMIN= -65 IZMIN= -65
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 270 to avoid them
WARNING: aliasing errors must be expected set NGY to 270 to avoid them
WARNING: aliasing errors must be expected set NGZ to 270 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 3076397. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4434. kBytes
fftplans : 708090. kBytes
grid : 1756906. kBytes
one-center: 125. kBytes
wavefun : 576842. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX =131 NGY =131 NGZ =131
(NGX =392 NGY =392 NGZ =392)
gives a total of ****** points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 140.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2148
Maximum index for augmentation-charges 504 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.044
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.1479145E+04 (-0.1895825E+04)
number of electron 140.0000000 magnetization
augmentation part 140.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -25807.68952901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 487.47661206
PAW double counting = 4555.70619727 -4579.71497998
entropy T*S EENTRO = -0.00821018
eigenvalues EBANDS = -604.47014345
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1479.14465085 eV
energy without entropy = 1479.15286103 energy(sigma->0) = 1479.14738758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7545797E+03 (-0.7318274E+03)
number of electron 140.0000000 magnetization
augmentation part 140.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -25807.68952901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 487.47661206
PAW double counting = 4555.70619727 -4579.71497998
entropy T*S EENTRO = -0.29078037
eigenvalues EBANDS = -1358.76726430
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.56495981 eV
energy without entropy = 724.85574018 energy(sigma->0) = 724.66188660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7139847E+03 (-0.6789725E+03)
number of electron 140.0000000 magnetization
augmentation part 140.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -25807.68952901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 487.47661206
PAW double counting = 4555.70619727 -4579.71497998
entropy T*S EENTRO = 0.00383285
eigenvalues EBANDS = -2073.04656680
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.58027053 eV
energy without entropy = 10.57643768 energy(sigma->0) = 10.57899291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2863387E+03 (-0.2827303E+03)
number of electron 140.0000000 magnetization
augmentation part 140.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -25807.68952901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 487.47661206
PAW double counting = 4555.70619727 -4579.71497998
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2359.39306933
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -275.75846903 eV
energy without entropy = -275.77006485 energy(sigma->0) = -275.76233431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3414832E+02 (-0.3392520E+02)
number of electron 139.9999998 magnetization
augmentation part 6.2296415 magnetization
Broyden mixing:
rms(total) = 0.26699E+01 rms(broyden)= 0.26674E+01
rms(prec ) = 0.27249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -25807.68952901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 487.47661206
PAW double counting = 4555.70619727 -4579.71497998
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2393.54139211
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.90679158 eV
energy without entropy = -309.91838763 energy(sigma->0) = -309.91065693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1712168E+02 (-0.4856843E+01)
number of electron 140.0000003 magnetization
augmentation part 5.5691862 magnetization
Broyden mixing:
rms(total) = 0.14957E+01 rms(broyden)= 0.14946E+01
rms(prec ) = 0.15177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26010.42116841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 498.19282082
PAW double counting = 6903.41875503 -6929.84135400
entropy T*S EENTRO = 0.01342359
eigenvalues EBANDS = -2181.99229425
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -292.78511306 eV
energy without entropy = -292.79853665 energy(sigma->0) = -292.78958759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.3472268E+01 (-0.1320976E+01)
number of electron 140.0000002 magnetization
augmentation part 5.7257403 magnetization
Broyden mixing:
rms(total) = 0.75359E+00 rms(broyden)= 0.75332E+00
rms(prec ) = 0.76372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
0.8377 2.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26127.48516602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 503.20789083
PAW double counting = 9115.98462386 -9142.68030997
entropy T*S EENTRO = 0.01920096
eigenvalues EBANDS = -2066.20378896
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.31284515 eV
energy without entropy = -289.33204611 energy(sigma->0) = -289.31924547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8461978E+00 (-0.3025839E+00)
number of electron 140.0000003 magnetization
augmentation part 5.5722172 magnetization
Broyden mixing:
rms(total) = 0.28075E+00 rms(broyden)= 0.28057E+00
rms(prec ) = 0.28494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
2.2704 1.3971 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26218.16623515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 507.74824718
PAW double counting = 11098.38972799 -11125.59790393
entropy T*S EENTRO = 0.02687484
eigenvalues EBANDS = -1978.71206241
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.46664733 eV
energy without entropy = -288.49352217 energy(sigma->0) = -288.47560561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.8817508E-01 (-0.4058030E-01)
number of electron 140.0000002 magnetization
augmentation part 5.5577790 magnetization
Broyden mixing:
rms(total) = 0.10303E+00 rms(broyden)= 0.10296E+00
rms(prec ) = 0.10753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
2.2652 1.7503 0.8722 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26240.62028217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 508.56751736
PAW double counting = 11754.89252857 -11781.88998280
entropy T*S EENTRO = 0.02717768
eigenvalues EBANDS = -1957.20013504
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.37847224 eV
energy without entropy = -288.40564992 energy(sigma->0) = -288.38753147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1756454E-01 (-0.8029213E-02)
number of electron 140.0000002 magnetization
augmentation part 5.5779403 magnetization
Broyden mixing:
rms(total) = 0.37072E-01 rms(broyden)= 0.37015E-01
rms(prec ) = 0.43473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.2114 1.8669 0.8455 0.8455 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26249.82090918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 508.63363480
PAW double counting = 11857.04578014 -11883.93837842
entropy T*S EENTRO = 0.02714402
eigenvalues EBANDS = -1948.15288322
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.36090770 eV
energy without entropy = -288.38805172 energy(sigma->0) = -288.36995571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3067884E-02 (-0.1756326E-02)
number of electron 140.0000002 magnetization
augmentation part 5.5723041 magnetization
Broyden mixing:
rms(total) = 0.24219E-01 rms(broyden)= 0.24211E-01
rms(prec ) = 0.30181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
2.1581 2.1581 0.8263 0.8263 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26257.76104075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 508.76817180
PAW double counting = 11862.47667818 -11889.36626663
entropy T*S EENTRO = 0.02674383
eigenvalues EBANDS = -1940.34683040
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.35783982 eV
energy without entropy = -288.38458365 energy(sigma->0) = -288.36675443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2762630E-02 (-0.5863184E-03)
number of electron 140.0000002 magnetization
augmentation part 5.5701215 magnetization
Broyden mixing:
rms(total) = 0.16442E-01 rms(broyden)= 0.16437E-01
rms(prec ) = 0.21620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
2.4067 2.4067 1.2281 1.2281 0.8678 0.8678 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26266.25089381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 508.88233641
PAW double counting = 11859.93069756 -11886.80716649
entropy T*S EENTRO = 0.02676445
eigenvalues EBANDS = -1931.98704473
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.36060245 eV
energy without entropy = -288.38736690 energy(sigma->0) = -288.36952393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7187145E-02 (-0.3353135E-03)
number of electron 140.0000002 magnetization
augmentation part 5.5705577 magnetization
Broyden mixing:
rms(total) = 0.10341E-01 rms(broyden)= 0.10338E-01
rms(prec ) = 0.14403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
3.0991 2.5575 1.5709 1.2008 1.1760 0.8517 0.8517 0.7301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26275.14433946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 508.98560820
PAW double counting = 11850.79460149 -11877.65828243
entropy T*S EENTRO = 0.02656117
eigenvalues EBANDS = -1923.21664270
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.36778959 eV
energy without entropy = -288.39435076 energy(sigma->0) = -288.37664331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1283520E-01 (-0.3815621E-03)
number of electron 140.0000002 magnetization
augmentation part 5.5682095 magnetization
Broyden mixing:
rms(total) = 0.56640E-02 rms(broyden)= 0.56604E-02
rms(prec ) = 0.81147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
4.1712 2.3944 1.8041 1.4338 1.0197 1.0197 0.8565 0.8565 0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26285.84722941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.11254679
PAW double counting = 11839.07606194 -11865.93634751
entropy T*S EENTRO = 0.02649703
eigenvalues EBANDS = -1912.65685778
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.38062479 eV
energy without entropy = -288.40712181 energy(sigma->0) = -288.38945713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8934736E-02 (-0.1663590E-03)
number of electron 140.0000002 magnetization
augmentation part 5.5674096 magnetization
Broyden mixing:
rms(total) = 0.42281E-02 rms(broyden)= 0.42250E-02
rms(prec ) = 0.56774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
4.6046 2.4113 1.8391 1.5045 1.0729 1.0729 0.8696 0.8696 0.7731 0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26291.27011640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15768388
PAW double counting = 11834.94411298 -11861.80116651
entropy T*S EENTRO = 0.02649524
eigenvalues EBANDS = -1907.29127287
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.38955952 eV
energy without entropy = -288.41605477 energy(sigma->0) = -288.39839127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6875346E-02 (-0.3465644E-04)
number of electron 140.0000002 magnetization
augmentation part 5.5673787 magnetization
Broyden mixing:
rms(total) = 0.28538E-02 rms(broyden)= 0.28530E-02
rms(prec ) = 0.39407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
5.3526 2.5813 2.3622 1.7300 1.3374 0.9885 0.9885 0.8966 0.8966 0.7531
0.7531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26293.67789963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.16136949
PAW double counting = 11832.00238489 -11858.85764082
entropy T*S EENTRO = 0.02648983
eigenvalues EBANDS = -1904.89584278
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.39643487 eV
energy without entropy = -288.42292469 energy(sigma->0) = -288.40526481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8206095E-02 (-0.4578010E-04)
number of electron 140.0000002 magnetization
augmentation part 5.5672025 magnetization
Broyden mixing:
rms(total) = 0.17993E-02 rms(broyden)= 0.17989E-02
rms(prec ) = 0.23880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7220
5.8664 2.9448 2.2977 1.9183 1.2364 1.2364 0.9657 0.9657 0.8277 0.8277
0.8238 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26296.11994287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.16179948
PAW double counting = 11831.69829656 -11858.55303665
entropy T*S EENTRO = 0.02646930
eigenvalues EBANDS = -1902.46293095
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.40464096 eV
energy without entropy = -288.43111027 energy(sigma->0) = -288.41346407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3644285E-02 (-0.1117183E-04)
number of electron 140.0000002 magnetization
augmentation part 5.5672139 magnetization
Broyden mixing:
rms(total) = 0.12054E-02 rms(broyden)= 0.12051E-02
rms(prec ) = 0.16268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
6.7243 3.3694 2.3393 2.0599 1.3204 1.3204 1.3025 0.9807 0.9807 0.8447
0.8447 0.7606 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26296.97136108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15865378
PAW double counting = 11831.83971888 -11858.69428354
entropy T*S EENTRO = 0.02645747
eigenvalues EBANDS = -1901.61217491
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.40828525 eV
energy without entropy = -288.43474272 energy(sigma->0) = -288.41710441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3532878E-02 (-0.1467651E-04)
number of electron 140.0000002 magnetization
augmentation part 5.5670907 magnetization
Broyden mixing:
rms(total) = 0.67793E-03 rms(broyden)= 0.67767E-03
rms(prec ) = 0.91367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
7.4204 3.8075 2.2950 2.2950 1.7219 1.2595 1.2595 0.9884 0.9884 0.8280
0.8280 0.8458 0.8458 0.7380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26297.78930290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15693190
PAW double counting = 11832.70845267 -11859.56327096
entropy T*S EENTRO = 0.02644538
eigenvalues EBANDS = -1900.79577838
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41181813 eV
energy without entropy = -288.43826351 energy(sigma->0) = -288.42063325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1482607E-02 (-0.4191662E-05)
number of electron 140.0000002 magnetization
augmentation part 5.5670758 magnetization
Broyden mixing:
rms(total) = 0.46193E-03 rms(broyden)= 0.46174E-03
rms(prec ) = 0.60930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
7.9428 4.3854 2.4893 2.4893 1.6975 1.3256 1.3256 1.3781 0.9819 0.9819
0.8563 0.8563 0.7327 0.7835 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.06067433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15510641
PAW double counting = 11832.79000300 -11859.64492968
entropy T*S EENTRO = 0.02644724
eigenvalues EBANDS = -1900.52395753
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41330073 eV
energy without entropy = -288.43974798 energy(sigma->0) = -288.42211648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1101744E-02 (-0.3884664E-05)
number of electron 140.0000002 magnetization
augmentation part 5.5671130 magnetization
Broyden mixing:
rms(total) = 0.29384E-03 rms(broyden)= 0.29367E-03
rms(prec ) = 0.36847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9567
8.2072 4.9200 2.7465 2.4600 1.9234 1.6438 1.2900 1.2900 0.9785 0.9785
0.8143 0.8143 0.8610 0.8610 0.7381 0.7808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.17048585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15291270
PAW double counting = 11832.71710932 -11859.57185078
entropy T*S EENTRO = 0.02645332
eigenvalues EBANDS = -1900.41324533
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41440248 eV
energy without entropy = -288.44085580 energy(sigma->0) = -288.42322025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4096192E-03 (-0.7034135E-06)
number of electron 140.0000002 magnetization
augmentation part 5.5670622 magnetization
Broyden mixing:
rms(total) = 0.18139E-03 rms(broyden)= 0.18127E-03
rms(prec ) = 0.22997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
8.4995 5.1728 3.1258 2.4744 2.2336 1.6115 1.3082 1.3082 1.0022 1.0022
1.0428 1.0428 0.8197 0.8197 0.7433 0.8210 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.20903975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15249435
PAW double counting = 11832.63271258 -11859.48743690
entropy T*S EENTRO = 0.02645375
eigenvalues EBANDS = -1900.37470029
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41481210 eV
energy without entropy = -288.44126585 energy(sigma->0) = -288.42363002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2536410E-03 (-0.3619385E-06)
number of electron 140.0000002 magnetization
augmentation part 5.5670434 magnetization
Broyden mixing:
rms(total) = 0.11268E-03 rms(broyden)= 0.11257E-03
rms(prec ) = 0.14047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
8.6486 5.6697 3.3327 2.4058 2.4058 1.5506 1.5506 1.3337 1.3337 0.9881
0.9881 0.9346 0.9346 0.8454 0.8454 0.7386 0.8046 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.24934694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15246385
PAW double counting = 11832.41621124 -11859.27085425
entropy T*S EENTRO = 0.02645216
eigenvalues EBANDS = -1900.33469596
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41506574 eV
energy without entropy = -288.44151790 energy(sigma->0) = -288.42388313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1071388E-03 (-0.1770689E-06)
number of electron 140.0000002 magnetization
augmentation part 5.5670411 magnetization
Broyden mixing:
rms(total) = 0.85015E-04 rms(broyden)= 0.84979E-04
rms(prec ) = 0.10196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0298
8.8811 5.8771 3.7083 2.5636 2.1422 2.1422 1.5837 1.2785 1.2785 1.0987
1.0987 0.9905 0.9905 0.8196 0.8196 0.8773 0.8773 0.7414 0.7981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.25687050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15223129
PAW double counting = 11832.46759475 -11859.32223142
entropy T*S EENTRO = 0.02645177
eigenvalues EBANDS = -1900.32705292
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41517288 eV
energy without entropy = -288.44162465 energy(sigma->0) = -288.42399013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.7316544E-04 (-0.8836292E-07)
number of electron 140.0000002 magnetization
augmentation part 5.5670463 magnetization
Broyden mixing:
rms(total) = 0.43443E-04 rms(broyden)= 0.43404E-04
rms(prec ) = 0.54713E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0721
9.0111 6.3432 4.0577 2.7790 2.4685 2.1067 1.6123 1.3641 1.3641 1.2093
1.2093 0.9878 0.9878 0.9961 0.8242 0.8242 0.8753 0.8753 0.7414 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.26781090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15206253
PAW double counting = 11832.42230359 -11859.27691234
entropy T*S EENTRO = 0.02645228
eigenvalues EBANDS = -1900.31604536
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41524604 eV
energy without entropy = -288.44169832 energy(sigma->0) = -288.42406347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.3983319E-04 (-0.5361978E-07)
number of electron 140.0000002 magnetization
augmentation part 5.5670491 magnetization
Broyden mixing:
rms(total) = 0.27876E-04 rms(broyden)= 0.27848E-04
rms(prec ) = 0.33970E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0846
9.2024 6.5344 4.4820 2.8916 2.3679 2.0681 1.6885 1.6885 1.3373 1.3373
1.1550 1.1550 0.9892 0.9892 0.9270 0.9270 0.8272 0.8272 0.7411 0.8208
0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.27086953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15200114
PAW double counting = 11832.47295256 -11859.32756788
entropy T*S EENTRO = 0.02645260
eigenvalues EBANDS = -1900.31295892
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41528588 eV
energy without entropy = -288.44173847 energy(sigma->0) = -288.42410341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1614356E-04 (-0.2237205E-07)
number of electron 140.0000002 magnetization
augmentation part 5.5670488 magnetization
Broyden mixing:
rms(total) = 0.17217E-04 rms(broyden)= 0.17208E-04
rms(prec ) = 0.21344E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1264
9.3193 6.8331 4.8068 3.1460 2.4601 2.4601 1.7719 1.7719 1.3900 1.3900
1.2880 1.2880 0.9904 0.9904 1.0391 0.9084 0.9084 0.8265 0.8265 0.7413
0.8124 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.27294923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15199536
PAW double counting = 11832.45788128 -11859.31249577
entropy T*S EENTRO = 0.02645256
eigenvalues EBANDS = -1900.31089036
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41530202 eV
energy without entropy = -288.44175457 energy(sigma->0) = -288.42411954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1237866E-04 (-0.1320649E-07)
number of electron 140.0000002 magnetization
augmentation part 5.5670468 magnetization
Broyden mixing:
rms(total) = 0.97650E-05 rms(broyden)= 0.97566E-05
rms(prec ) = 0.11871E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1424
9.4087 7.1033 5.1007 3.5173 2.6019 2.3388 2.0799 1.5879 1.5879 1.3785
1.3785 1.1216 1.1216 1.0012 1.0012 1.0783 0.9213 0.9213 0.8260 0.8260
0.7415 0.8161 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.27264489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15198337
PAW double counting = 11832.47418175 -11859.32879956
entropy T*S EENTRO = 0.02645242
eigenvalues EBANDS = -1900.31119164
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41531440 eV
energy without entropy = -288.44176682 energy(sigma->0) = -288.42413187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4494322E-05 (-0.5925427E-08)
number of electron 140.0000002 magnetization
augmentation part 5.5670468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.39985720
Ewald energy TEWEN = 21349.63634479
-Hartree energ DENC = -26298.27244358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 509.15198206
PAW double counting = 11832.47481808 -11859.32943901
entropy T*S EENTRO = 0.02645234
eigenvalues EBANDS = -1900.31139293
atomic energy EATOM = 6076.80850216
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.41531889 eV
energy without entropy = -288.44177123 energy(sigma->0) = -288.42413634
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.8073 2 -61.0074 3 -60.9693 4 -62.7689 5 -60.6803
6 -60.9970 7 -61.0199 8 -60.7418 9 -62.8049 10 -62.7796
11 -60.7848 12 -59.4987 13 -59.4498 14 -60.6431 15 -59.4436
16 -59.4905 17 -60.3390 18 -59.0830 19 -59.0475 20 -58.9297
21 -59.0480 22 -59.0829 23 -75.9001 24 -76.1892 25 -81.1934
26 -80.9394 27 -80.9067 28 -80.9955 29 -80.9744 30 -43.4369
31 -43.4406 32 -42.4513 33 -42.6197 34 -42.7433 35 -42.4141
36 -42.3570 37 -42.3452 38 -42.3625 39 -42.5341 40 -45.2990
41 -42.2407
E-fermi : -6.1225 XC(G=0): -0.1255 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8884 2.00000
2 -25.7360 2.00000
3 -25.7000 2.00000
4 -25.3033 2.00000
5 -25.2354 2.00000
6 -23.9113 2.00000
7 -23.6293 2.00000
8 -22.9181 2.00000
9 -21.8551 2.00000
10 -21.4003 2.00000
11 -20.7204 2.00000
12 -20.3345 2.00000
13 -19.1567 2.00000
14 -19.1248 2.00000
15 -18.7176 2.00000
16 -18.4445 2.00000
17 -17.7211 2.00000
18 -17.6914 2.00000
19 -16.6257 2.00000
20 -15.8686 2.00000
21 -15.8107 2.00000
22 -15.5005 2.00000
23 -15.2091 2.00000
24 -14.9675 2.00000
25 -14.9114 2.00000
26 -14.5811 2.00000
27 -13.4390 2.00000
28 -13.2658 2.00000
29 -13.1999 2.00000
30 -13.1534 2.00000
31 -12.4030 2.00000
32 -12.1441 2.00000
33 -12.0169 2.00000
34 -11.9937 2.00000
35 -11.9231 2.00000
36 -11.9104 2.00000
37 -11.4575 2.00000
38 -11.4108 2.00000
39 -11.3780 2.00000
40 -11.2217 2.00000
41 -11.0842 2.00000
42 -10.9372 2.00000
43 -10.8632 2.00000
44 -10.7655 2.00000
45 -10.6321 2.00000
46 -10.5182 2.00000
47 -10.4170 2.00000
48 -10.1675 2.00000
49 -10.0633 2.00000
50 -9.9186 2.00000
51 -9.6934 2.00000
52 -9.5099 2.00000
53 -9.4516 2.00000
54 -9.1730 2.00000
55 -9.0259 2.00000
56 -8.7758 2.00000
57 -8.5618 2.00000
58 -8.0243 2.00000
59 -7.9162 2.00000
60 -7.8627 2.00000
61 -7.6080 2.00000
62 -7.3054 2.00000
63 -7.2281 2.00000
64 -7.0690 2.00000
65 -6.9513 2.00000
66 -6.8188 2.00001
67 -6.7770 2.00004
68 -6.5678 2.00719
69 -6.3145 2.04096
70 -6.2723 1.95181
71 -4.8805 -0.00000
72 -3.8617 -0.00000
73 -3.7759 -0.00000
74 -2.1099 -0.00000
75 -1.8977 -0.00000
76 -1.4640 -0.00000
77 -1.3841 -0.00000
78 -1.3082 -0.00000
79 -1.1004 -0.00000
80 -0.9536 -0.00000
81 -0.8912 -0.00000
82 -0.7774 0.00000
83 -0.6038 0.00000
84 -0.2730 0.00000
85 -0.2256 0.00000
86 -0.1664 0.00000
87 -0.0801 0.00000
88 -0.0430 0.00000
89 -0.0051 0.00000
90 0.0168 0.00000
91 0.0745 0.00000
92 0.0993 0.00000
93 0.1063 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.473 13.934 -0.003 0.001 0.000 0.009 -0.004 -0.001
13.934 18.537 -0.004 0.002 0.000 0.012 -0.005 -0.002
-0.003 -0.004 -4.603 0.001 0.003 9.024 -0.001 -0.007
0.001 0.002 0.001 -4.606 -0.001 -0.001 9.030 0.001
0.000 0.000 0.003 -0.001 -4.606 -0.007 0.001 9.026
0.009 0.012 9.024 -0.001 -0.007 -19.843 0.000 0.014
-0.004 -0.005 -0.001 9.030 0.001 0.000 -19.856 0.000
-0.001 -0.002 -0.007 0.001 9.026 0.014 0.000 -19.843
total augmentation occupancy for first ion, spin component: 1
6.175 -2.613 0.022 -0.060 -0.120 0.003 -0.019 -0.043
-2.613 1.261 0.041 0.030 0.106 0.001 0.013 0.031
0.022 0.041 1.353 -0.108 0.064 0.115 -0.022 -0.000
-0.060 0.030 -0.108 1.115 0.201 -0.022 0.077 0.034
-0.120 0.106 0.064 0.201 1.551 0.000 0.033 0.138
0.003 0.001 0.115 -0.022 0.000 0.011 -0.003 -0.001
-0.019 0.013 -0.022 0.077 0.033 -0.003 0.006 0.005
-0.043 0.031 -0.000 0.034 0.138 -0.001 0.005 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 9844.99617 11411.02619 93.61014 4509.81996 -3182.36668 696.90563
Hartree 10849.26116 12464.31009 2984.69865 4385.66522 -2425.81005 296.07964
E(xc) -548.15966 -548.80929 -556.82377 -0.63450 -3.65270 2.34603
Local -22214.07357-25425.96408 -4721.13448 -8931.94254 5550.03900 -958.64756
n-local -246.36395 -245.76812 -235.53523 2.67673 4.58307 -5.05539
augment 26.82114 28.86015 26.20743 2.09040 0.31596 -0.08988
Kinetic 2239.21606 2270.51647 2387.95038 34.07002 68.30455 -45.15316
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -46.9027875 -44.4287230 -19.6270245 1.7452924 11.4131518 -13.6147061
in kB -1.1741654 -1.1122296 -0.4913433 0.0436917 0.2857171 -0.3408308
external PRESSURE = -0.9259128 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+03 0.572E+02 0.277E+02 -.128E+03 -.537E+02 -.296E+02 -.290E+01 -.340E+01 0.628E-01 0.132E-04 -.254E-04 0.164E-04
0.128E+03 0.104E+02 0.468E+02 -.129E+03 -.957E+01 -.473E+02 -.670E+00 -.163E+01 0.208E+00 -.148E-04 -.259E-04 0.459E-05
-.273E+02 0.118E+03 -.491E+02 0.279E+02 -.119E+03 0.494E+02 -.147E+01 -.122E+01 -.122E+00 -.291E-04 -.184E-04 -.441E-05
0.140E+02 0.135E+03 -.423E+02 -.101E+02 -.135E+03 0.438E+02 -.232E+01 -.383E+01 0.481E+00 -.408E-04 0.158E-04 -.193E-04
-.137E+03 0.152E+03 -.999E+02 0.139E+03 -.154E+03 0.102E+03 -.260E+01 0.197E+01 -.167E+01 -.933E-05 0.142E-05 -.689E-05
-.627E+02 0.810E+02 -.437E+02 0.632E+02 -.818E+02 0.440E+02 0.572E+00 0.177E+01 -.110E+00 0.203E-05 0.103E-04 -.649E-05
0.104E+03 -.350E+02 0.477E+02 -.105E+03 0.353E+02 -.481E+02 0.143E+01 0.105E+01 -.297E-01 0.665E-05 0.500E-05 -.151E-05
0.194E+03 -.719E+02 0.104E+03 -.197E+03 0.736E+02 -.106E+03 0.272E+01 -.185E+01 0.183E+01 0.921E-06 -.105E-04 0.404E-05
0.965E+02 -.303E+02 0.445E+02 -.100E+03 0.301E+02 -.461E+02 0.218E+01 0.384E+01 -.805E-01 0.139E-04 0.133E-06 0.121E-05
-.569E+02 0.771E+02 -.438E+02 0.581E+02 -.808E+02 0.454E+02 0.290E+01 0.339E+01 0.733E-01 -.202E-05 0.112E-04 -.106E-04
-.153E+01 -.164E+02 -.423E+00 0.476E+01 0.211E+02 0.440E+00 -.436E+01 -.601E+01 0.656E-01 -.317E-04 -.411E-04 -.724E-05
0.159E+03 -.132E+03 0.333E+02 -.161E+03 0.133E+03 -.339E+02 0.263E+01 -.135E+01 0.666E+00 -.233E-04 -.298E-04 -.678E-05
0.134E+03 -.206E+03 0.329E+01 -.135E+03 0.208E+03 -.371E+01 0.110E+01 -.167E+01 0.529E+00 0.152E-04 0.256E-04 -.368E-05
-.103E+01 -.780E+02 -.738E+02 -.120E+01 0.746E+02 0.734E+02 0.337E+01 0.463E+01 0.588E+00 0.286E-04 0.337E-04 0.155E-05
-.185E+03 0.489E+02 -.899E+02 0.187E+03 -.490E+02 0.903E+02 -.188E+01 0.428E+00 -.479E+00 0.242E-04 0.255E-04 -.794E-06
-.155E+03 0.102E+03 -.515E+02 0.158E+03 -.104E+03 0.521E+02 -.211E+01 0.204E+01 -.631E+00 -.162E-04 -.298E-04 -.611E-05
-.641E+02 -.111E+03 -.142E+02 0.669E+02 0.111E+03 0.102E+02 -.350E+01 -.398E+00 0.508E+01 -.156E-04 -.654E-05 0.252E-04
0.700E+02 -.210E+03 0.727E+02 -.712E+02 0.211E+03 -.731E+02 0.957E+00 -.109E+01 0.641E+00 -.156E-04 -.142E-05 0.130E-04
-.167E+02 -.175E+03 0.188E+03 0.169E+02 0.176E+03 -.189E+03 -.508E-01 -.624E+00 0.127E+01 -.114E-04 -.203E-05 0.892E-06
-.170E+03 -.522E+02 0.191E+03 0.171E+03 0.524E+02 -.192E+03 -.690E+00 -.123E+00 0.762E+00 -.972E-05 -.414E-05 0.816E-06
-.232E+03 0.697E+02 0.593E+02 0.233E+03 -.701E+02 -.598E+02 -.102E+01 0.621E+00 0.547E+00 -.691E-05 -.977E-05 0.105E-04
-.184E+03 0.594E+02 -.690E+02 0.185E+03 -.601E+02 0.698E+02 -.909E+00 0.798E+00 -.637E+00 -.136E-04 -.841E-05 0.187E-04
0.199E+03 0.271E+03 -.243E+02 -.200E+03 -.271E+03 0.239E+02 0.202E+01 0.280E+01 0.159E+00 0.173E-04 0.389E-04 -.365E-05
-.199E+02 -.428E+02 -.394E+01 0.208E+02 0.446E+02 0.435E+01 -.174E+01 -.311E+01 -.603E+00 -.132E-04 -.186E-04 -.760E-05
-.378E+02 -.300E+03 -.271E+03 0.364E+02 0.327E+03 0.300E+03 0.112E+01 -.285E+02 -.312E+02 0.197E-04 0.122E-04 0.517E-05
0.408E+03 0.475E+01 0.163E+03 -.443E+03 0.483E+01 -.181E+03 0.416E+02 -.114E+02 0.211E+02 0.553E-04 -.267E-04 0.358E-04
-.142E+03 0.374E+03 -.182E+03 0.165E+03 -.403E+03 0.201E+03 -.267E+02 0.337E+02 -.214E+02 -.593E-04 0.602E-04 -.429E-04
0.314E+03 -.268E+03 0.194E+03 -.336E+03 0.297E+03 -.211E+03 0.263E+02 -.343E+02 0.196E+02 0.331E-04 -.258E-04 0.171E-04
-.356E+03 0.208E+03 -.188E+03 0.391E+03 -.219E+03 0.203E+03 -.418E+02 0.136E+02 -.181E+02 -.289E-04 0.165E-04 -.301E-04
-.670E+02 0.594E+02 -.438E+02 0.716E+02 -.626E+02 0.465E+02 -.446E+01 0.308E+01 -.262E+01 -.692E-05 0.423E-05 -.496E-05
0.783E+02 -.400E+02 0.472E+02 -.826E+02 0.430E+02 -.499E+02 0.431E+01 -.295E+01 0.286E+01 0.646E-05 -.622E-05 0.499E-05
0.750E+02 -.492E+02 0.204E+02 -.807E+02 0.495E+02 -.219E+02 0.569E+01 -.399E+00 0.162E+01 -.189E-05 -.576E-05 -.323E-06
0.528E+02 -.881E+02 0.580E+01 -.551E+02 0.933E+02 -.656E+01 0.234E+01 -.523E+01 0.678E+00 0.249E-05 0.362E-05 -.638E-06
-.869E+02 0.244E+02 -.339E+02 0.924E+02 -.249E+02 0.350E+02 -.569E+01 0.478E+00 -.991E+00 0.309E-05 0.440E-05 -.113E-05
-.687E+02 0.557E+02 -.164E+02 0.708E+02 -.608E+02 0.174E+02 -.231E+01 0.530E+01 -.980E+00 -.329E-05 -.517E-05 -.191E-05
0.545E+02 -.770E+02 0.131E+02 -.591E+02 0.804E+02 -.127E+02 0.463E+01 -.342E+01 -.375E+00 0.401E-06 -.276E-05 0.175E-05
0.700E+01 -.649E+02 0.706E+02 -.823E+01 0.688E+02 -.750E+02 0.114E+01 -.379E+01 0.427E+01 -.347E-05 -.439E-05 0.530E-05
-.847E+02 0.415E+02 0.137E+02 0.895E+02 -.450E+02 -.141E+02 -.472E+01 0.339E+01 0.373E+00 -.498E-05 -.764E-06 0.361E-05
-.601E+02 0.428E+02 -.513E+02 0.614E+02 -.466E+02 0.555E+02 -.115E+01 0.383E+01 -.419E+01 -.300E-05 0.294E-05 -.147E-05
0.683E+02 0.924E+02 -.111E+02 -.708E+02 -.959E+02 0.115E+02 0.373E+01 0.506E+01 -.662E+00 0.763E-05 0.136E-04 -.123E-05
-.600E+02 -.116E+02 0.739E+02 0.636E+02 0.119E+02 -.786E+02 -.346E+01 -.285E+00 0.462E+01 -.836E-05 -.253E-05 0.802E-05
-----------------------------------------------------------------------------------------------
0.559E+01 0.247E+02 0.167E+02 0.391E-12 -.256E-12 0.995E-13 -.564E+01 -.248E+02 -.167E+02 -.123E-03 -.265E-04 0.894E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.16697 5.47478 0.23573 -4.378528 0.031006 -1.781266
20.39111 6.40723 0.38441 -1.162118 -0.768542 -0.258088
21.42948 5.70705 1.01714 -0.875018 -1.522329 0.256702
20.96492 4.27501 1.34716 1.573896 -3.969415 1.987004
22.66687 6.28687 1.27825 0.295626 0.239816 -0.066395
22.81429 7.62419 0.88942 1.081305 1.015092 0.247478
21.76842 8.35021 0.29244 0.459129 1.273062 -0.380263
20.53546 7.75154 39.98107 0.136524 -0.174786 0.192460
22.23433 9.80764 0.04759 -1.678623 3.641186 -1.683010
24.04617 8.53613 1.05299 4.063139 -0.325233 1.608518
24.53530 11.13715 0.54603 -1.123975 -1.320682 0.082077
23.97401 12.40062 0.29799 -0.301794 -0.120409 0.074232
24.75915 13.54983 0.41681 0.328939 0.100121 0.109714
26.12064 13.43418 0.71974 1.145169 1.246397 0.113097
26.69625 12.16788 0.90823 -0.255478 0.314666 -0.045673
25.90072 11.02339 0.83962 0.166422 -0.407936 0.019868
27.85214 14.74541 39.63401 -0.702907 -0.162912 1.114630
27.57167 15.65809 38.61410 -0.243975 0.042768 0.215251
28.40995 15.73082 37.49410 0.108069 -0.167521 0.350192
29.53115 14.90475 37.40817 -0.054765 0.049470 -0.164978
29.80929 13.99592 38.42600 -0.152766 0.177339 0.064024
28.97115 13.91526 39.53916 -0.084579 0.015874 0.172671
19.53912 4.14644 0.87128 1.724701 2.400970 -0.261662
23.65636 9.90657 0.55506 -0.818817 -1.254021 -0.186917
26.96293 14.66200 0.83453 -0.300886 -1.788046 -2.166606
17.97954 5.77966 39.64277 6.239875 -1.835265 3.210396
21.70511 3.30650 1.95409 -4.090989 4.973080 -3.201245
21.50223 10.81565 39.49041 3.873064 -5.248298 2.942334
25.25755 8.17500 1.56545 -6.262937 1.899765 -2.661826
23.47260 5.73199 1.75184 0.110127 -0.054827 0.062378
19.74422 8.29230 39.45873 -0.020442 -0.003469 0.094886
22.92434 12.48402 0.00845 0.070563 -0.025541 0.121610
24.31128 14.53768 0.28198 0.067718 -0.076215 -0.079391
27.76663 12.07763 1.09513 -0.164461 -0.071494 0.125127
26.34280 10.03574 1.01542 -0.124264 0.226724 -0.002871
26.69532 16.30326 38.68285 -0.042461 -0.000380 0.075876
28.19353 16.43877 36.69841 -0.084573 0.108420 -0.086935
30.68778 13.36035 38.35951 0.115190 -0.145164 0.024858
29.18143 13.19467 0.32508 0.123327 0.061692 0.092013
18.90716 3.28895 0.98270 1.173082 1.592572 -0.248931
30.18295 14.95920 36.53793 0.068492 0.032465 -0.081340
-----------------------------------------------------------------------------------
total drift: -0.045963 -0.038642 0.017451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -288.4153188924 eV
energy without entropy= -288.4417712326 energy(sigma->0) = -288.42413634
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9530276E+02 (-0.3938467E+03)
number of electron 140.0000034 magnetization
augmentation part 7.1061911 magnetization
free energy = -0.193112559221E+03 energy without entropy= -0.193124641720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2571886E+02 (-0.3132057E+02)
number of electron 140.0000039 magnetization
augmentation part 7.1810100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9497
0.9497
free energy = -0.218831417966E+03 energy without entropy= -0.218843015258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4839116E+01 (-0.1270059E+01)
number of electron 140.0000039 magnetization
augmentation part 6.9333284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
0.9896 1.6145
free energy = -0.213992301899E+03 energy without entropy= -0.214003897856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.1265872E+01 (-0.5429442E+00)
number of electron 140.0000040 magnetization
augmentation part 6.8128535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
0.9244 1.4927 1.4927
free energy = -0.212726430181E+03 energy without entropy= -0.212738612977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.4674908E-01 (-0.7654836E-01)
number of electron 140.0000040 magnetization
augmentation part 6.8180295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.7856 1.0095 1.0095 1.2961
free energy = -0.212679681098E+03 energy without entropy= -0.212691451421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1394994E-01 (-0.8888482E-02)
number of electron 140.0000040 magnetization
augmentation part 6.8133311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
2.0968 0.9820 0.9820 1.3560 1.3560
free energy = -0.212665731159E+03 energy without entropy= -0.212677508322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4160820E-02 (-0.1698620E-02)
number of electron 140.0000040 magnetization
augmentation part 6.8051433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
2.1364 2.1364 0.9480 0.9480 1.1254 1.1254
free energy = -0.212661570339E+03 energy without entropy= -0.212673306183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3612894E-02 (-0.7687142E-03)
number of electron 140.0000040 magnetization
augmentation part 6.8074606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.5017 2.1131 1.2485 1.2485 0.9495 1.0422 1.0422
free energy = -0.212665183232E+03 energy without entropy= -0.212676874094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7565334E-02 (-0.4251546E-03)
number of electron 140.0000040 magnetization
augmentation part 6.8096948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.9230 1.9526 1.9526 1.1459 1.1459 1.0134 0.9678 0.9678
free energy = -0.212672748566E+03 energy without entropy= -0.212684434784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7879543E-02 (-0.1511843E-03)
number of electron 140.0000040 magnetization
augmentation part 6.8078945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
3.7162 2.2688 1.6284 1.2153 1.2153 0.9786 0.9786 1.0712 1.0712
free energy = -0.212680628109E+03 energy without entropy= -0.212692312589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6935721E-02 (-0.7437211E-04)
number of electron 140.0000040 magnetization
augmentation part 6.8077186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
4.4813 2.5274 1.8534 1.8534 1.1046 1.1046 0.9800 0.9800 1.0111 1.0111
free energy = -0.212687563830E+03 energy without entropy= -0.212699240714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6429856E-02 (-0.6606529E-04)
number of electron 140.0000040 magnetization
augmentation part 6.8079574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7999
5.6647 2.8445 1.8771 1.8771 1.0635 1.0635 1.2876 1.2876 0.9558 0.9558
0.9214
free energy = -0.212693993686E+03 energy without entropy= -0.212705663208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3543458E-02 (-0.2601183E-04)
number of electron 140.0000040 magnetization
augmentation part 6.8077928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
6.2397 3.2001 2.3398 1.6508 1.6508 1.0748 1.0748 1.0629 0.9600 0.9600
1.0254 1.0254
free energy = -0.212697537144E+03 energy without entropy= -0.212709203629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1834996E-02 (-0.7554461E-05)
number of electron 140.0000040 magnetization
augmentation part 6.8076284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
6.9189 3.3935 2.5816 1.7828 1.7828 1.1979 1.1979 1.0493 1.0493 0.9721
0.9721 0.9284 0.9284
free energy = -0.212699372139E+03 energy without entropy= -0.212711037908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.9980591E-03 (-0.2277098E-05)
number of electron 140.0000040 magnetization
augmentation part 6.8075965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
7.2904 3.9056 2.5376 2.3050 1.5630 1.5630 1.0637 1.0637 1.0013 1.0013
0.9990 0.9990 1.0458 1.0458
free energy = -0.212700370199E+03 energy without entropy= -0.212712035495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6859086E-03 (-0.1816893E-05)
number of electron 140.0000040 magnetization
augmentation part 6.8076356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
8.0458 4.2529 2.8345 2.3811 1.7429 1.5667 1.0662 1.0662 1.1698 1.1698
1.0101 1.0101 1.0833 0.9582 0.9215
free energy = -0.212701056107E+03 energy without entropy= -0.212712720695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3325326E-03 (-0.5693178E-06)
number of electron 140.0000040 magnetization
augmentation part 6.8076384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0665
8.4795 4.7525 2.8876 2.4982 2.0167 1.5931 1.3307 1.3307 1.0734 1.0734
1.0870 1.0870 0.9901 0.9901 0.9370 0.9370
free energy = -0.212701388640E+03 energy without entropy= -0.212713052928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1837474E-03 (-0.3771847E-06)
number of electron 140.0000040 magnetization
augmentation part 6.8076375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1369
8.7344 5.4474 3.2712 2.6389 2.0017 2.0017 1.3447 1.3447 1.0727 1.0727
1.3611 1.0563 1.0563 1.0332 0.9834 0.9834 0.9238
free energy = -0.212701572387E+03 energy without entropy= -0.212713236503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1127378E-03 (-0.2288147E-06)
number of electron 140.0000040 magnetization
augmentation part 6.8076323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1242
8.9379 5.7741 3.5281 2.6695 2.0204 1.8960 1.4677 1.4677 1.0731 1.0731
1.3031 1.0503 1.0503 1.0646 1.0646 0.9518 0.9518 0.8917
free energy = -0.212701685125E+03 energy without entropy= -0.212713349242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3083091E-04 (-0.7584405E-07)
number of electron 140.0000040 magnetization
augmentation part 6.8076304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1746
9.0284 6.1966 3.7692 2.7232 2.2982 1.9167 1.9167 1.4985 1.3586 1.3586
1.0713 1.0713 1.0528 1.0528 1.1493 0.9920 0.9920 0.9352 0.9352
free energy = -0.212701715956E+03 energy without entropy= -0.212713380121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2941686E-04 (-0.5264061E-07)
number of electron 140.0000040 magnetization
augmentation part 6.8076289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1687
9.2149 6.3679 4.2003 2.7491 2.4798 2.1634 1.7816 1.4777 1.4777 1.0732
1.0732 1.1034 1.1034 1.1340 1.1340 0.9563 0.9563 1.0039 1.0039 0.9192
free energy = -0.212701745373E+03 energy without entropy= -0.212713409615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.7494709E-05 (-0.1748891E-07)
number of electron 140.0000040 magnetization
augmentation part 6.8076289 magnetization
free energy = -0.212701752867E+03 energy without entropy= -0.212713417108E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -66.0055 2 -58.8093 3 -58.8054 4 -65.8260 5 -59.0368
6 -58.9156 7 -58.9326 8 -59.0655 9 -65.3512 10 -65.2475
11 -59.5668 12 -58.6803 13 -58.7295 14 -60.0558 15 -58.6992
16 -58.6684 17 -60.3108 18 -58.8532 19 -58.8708 20 -58.7489
21 -58.8603 22 -58.8245 23 -72.8504 24 -73.1134 25 -81.6404
26 -86.7976 27 -86.6016 28 -86.2275 29 -86.1313 30 -42.3396
31 -42.2310 32 -42.2069 33 -41.9625 34 -41.9860 35 -42.3347
36 -42.2101 37 -41.9141 38 -41.9893 39 -42.2510 40 -42.3335
41 -42.1102
E-fermi : -4.6192 XC(G=0): -0.1265 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.8762 2.00000
2 -33.7821 2.00000
3 -33.6781 2.00000
4 -33.6239 2.00000
5 -27.4777 2.00000
6 -22.0935 2.00000
7 -21.6196 2.00000
8 -21.1760 2.00000
9 -20.6822 2.00000
10 -20.2932 2.00000
11 -18.8923 2.00000
12 -18.5563 2.00000
13 -18.4322 2.00000
14 -18.4110 2.00000
15 -18.1579 2.00000
16 -17.5277 2.00000
17 -17.0364 2.00000
18 -16.5320 2.00000
19 -16.4679 2.00000
20 -16.4096 2.00000
21 -16.2859 2.00000
22 -16.0240 2.00000
23 -15.8850 2.00000
24 -15.7257 2.00000
25 -15.5358 2.00000
26 -15.1345 2.00000
27 -15.0731 2.00000
28 -14.7007 2.00000
29 -14.6828 2.00000
30 -14.4637 2.00000
31 -14.0854 2.00000
32 -13.4523 2.00000
33 -13.0938 2.00000
34 -13.0068 2.00000
35 -12.9217 2.00000
36 -12.7764 2.00000
37 -12.7301 2.00000
38 -12.5114 2.00000
39 -12.2738 2.00000
40 -11.6999 2.00000
41 -11.5340 2.00000
42 -11.3229 2.00000
43 -10.7746 2.00000
44 -10.7377 2.00000
45 -10.5696 2.00000
46 -10.5206 2.00000
47 -10.3680 2.00000
48 -10.1662 2.00000
49 -9.9446 2.00000
50 -9.8369 2.00000
51 -8.9986 2.00000
52 -8.9413 2.00000
53 -8.8620 2.00000
54 -8.8207 2.00000
55 -8.7718 2.00000
56 -8.5590 2.00000
57 -8.0184 2.00000
58 -7.2233 2.00000
59 -6.9232 2.00000
60 -6.8234 2.00000
61 -6.6423 2.00000
62 -6.4232 2.00000
63 -6.3404 2.00000
64 -6.3166 2.00000
65 -6.1059 2.00000
66 -6.0633 2.00000
67 -5.9767 2.00000
68 -5.6932 2.00000
69 -5.2283 2.00014
70 -4.7875 1.99986
71 -2.0459 -0.00000
72 -1.7097 -0.00000
73 -1.4343 -0.00000
74 -1.2345 -0.00000
75 -1.0346 -0.00000
76 -0.7870 -0.00000
77 -0.6694 -0.00000
78 -0.4709 -0.00000
79 -0.2997 -0.00000
80 -0.1897 -0.00000
81 -0.0647 -0.00000
82 -0.0315 -0.00000
83 0.0033 -0.00000
84 0.0285 -0.00000
85 0.0730 -0.00000
86 0.0965 -0.00000
87 0.1020 -0.00000
88 0.1071 -0.00000
89 0.1137 -0.00000
90 0.1239 -0.00000
91 0.1526 -0.00000
92 0.1611 -0.00000
93 0.1709 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.807 14.382 0.023 -0.041 -0.081 -0.089 0.158 0.311
14.382 19.139 0.030 -0.054 -0.107 -0.119 0.210 0.412
0.023 0.030 -4.643 0.037 0.074 9.036 -0.062 -0.126
-0.041 -0.054 0.037 -4.685 -0.116 -0.062 9.108 0.199
-0.081 -0.107 0.074 -0.116 -4.846 -0.126 0.199 9.381
-0.089 -0.119 9.036 -0.062 -0.126 -19.729 0.108 0.218
0.158 0.210 -0.062 9.108 0.199 0.108 -19.855 -0.342
0.311 0.412 -0.126 0.199 9.381 0.218 -0.342 -20.325
total augmentation occupancy for first ion, spin component: 1
20.714 -14.239 0.142 -0.168 -0.281 0.268 -0.447 -0.860
-14.239 10.835 0.065 -0.140 -0.291 -0.215 0.359 0.691
0.142 0.065 1.849 -0.141 -0.175 0.131 -0.014 -0.009
-0.168 -0.140 -0.141 1.865 0.382 -0.011 0.116 0.018
-0.281 -0.291 -0.175 0.382 2.445 -0.003 0.016 0.141
0.268 -0.215 0.131 -0.011 -0.003 0.016 -0.010 -0.017
-0.447 0.359 -0.014 0.116 0.016 -0.010 0.022 0.029
-0.860 0.691 -0.009 0.018 0.141 -0.017 0.029 0.062
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10384.66455 11731.45446 229.15107 4329.95877 -3415.33696 904.17283
Hartree 11165.62224 12843.02730 3173.44963 4550.08390 -2461.44916 252.66622
E(xc) -566.35447 -567.48910 -575.10056 -1.16089 -3.87503 2.49779
Local -22844.09790-26031.57300 -4999.82610 -9081.72867 5711.58986 -973.35247
n-local -284.06037 -274.48876 -264.70851 14.66053 10.30349 -13.79913
augment 21.98531 30.12515 31.72547 9.44537 5.98807 -7.77230
Kinetic 2361.12600 2385.52520 2477.10919 23.28931 55.43539 -23.04485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 240.2852153 117.9811030 73.2000616 -155.4516872 -97.3443301 141.3680911
in kB 6.0153051 2.9535414 1.8324919 -3.8915808 -2.4369200 3.5390117
external PRESSURE = 3.6004461 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.324E+02 0.117E+03 -.582E+02 0.179E+03 -.160E+03 0.133E+03 -.184E+01 0.781E+00 -.108E+01 0.292E-04 0.308E-04 0.295E-05
0.109E+03 -.869E+00 0.447E+02 -.112E+03 -.877E+00 -.452E+02 0.420E+01 0.278E+01 0.741E+00 0.655E-04 0.411E-04 0.136E-04
-.369E+02 0.930E+02 -.454E+02 0.370E+02 -.956E+02 0.464E+02 0.180E+01 0.513E+01 -.124E+01 0.128E-04 0.771E-04 -.218E-04
0.130E+03 0.149E+02 0.411E+02 -.225E+03 0.990E+02 -.115E+03 0.120E+01 -.105E+01 0.767E+00 0.719E-05 0.499E-04 -.153E-04
-.124E+03 0.151E+03 -.924E+02 0.122E+03 -.151E+03 0.918E+02 -.739E+00 0.492E+00 -.284E+00 -.347E-04 0.718E-04 -.365E-04
-.409E+02 0.906E+02 -.429E+02 0.427E+02 -.894E+02 0.431E+02 -.323E+01 -.209E+01 -.440E+00 -.615E-04 -.527E-04 -.912E-05
0.107E+03 -.129E+02 0.460E+02 -.106E+03 0.150E+02 -.465E+02 -.682E+00 -.389E+01 0.849E+00 -.244E-04 -.744E-04 0.104E-04
0.185E+03 -.676E+02 0.975E+02 -.185E+03 0.672E+02 -.972E+02 0.586E+00 -.219E-01 0.247E+00 0.784E-04 -.136E-04 0.366E-04
-.115E+02 0.977E+02 -.311E+02 0.928E+02 -.205E+03 0.911E+02 -.158E+01 0.222E+01 -.119E+01 -.115E-03 0.261E-04 -.558E-04
0.101E+03 0.148E+02 0.215E+02 -.229E+03 0.269E+02 -.753E+02 0.262E+01 -.761E+00 0.995E+00 0.655E-04 -.105E-03 0.453E-04
-.167E+02 -.377E+02 -.382E+01 0.185E+02 0.397E+02 0.389E+01 -.162E+01 -.243E+01 0.909E-01 0.697E-04 0.950E-04 -.920E-05
0.149E+03 -.138E+03 0.305E+02 -.149E+03 0.139E+03 -.302E+02 0.155E+01 -.752E+00 0.336E+00 -.205E-04 0.496E-04 -.255E-04
0.136E+03 -.196E+03 -.437E+00 -.135E+03 0.196E+03 -.893E-01 0.307E+00 -.105E+01 0.605E+00 -.237E-05 0.517E-04 -.230E-04
0.282E+02 -.479E+02 -.879E+02 -.346E+02 0.395E+02 0.875E+02 0.357E+01 0.482E+01 -.134E+00 0.105E-03 0.137E-03 -.872E-05
-.175E+03 0.545E+02 -.910E+02 0.175E+03 -.546E+02 0.913E+02 -.543E+00 -.173E+00 -.175E+00 0.668E-04 0.603E-05 -.652E-05
-.156E+03 0.926E+02 -.495E+02 0.156E+03 -.924E+02 0.492E+02 -.161E+01 0.149E+01 -.165E+00 0.651E-04 -.422E-05 0.541E-06
-.922E+02 -.128E+03 0.245E+01 0.975E+02 0.129E+03 -.977E+01 -.398E+01 -.823E+00 0.491E+01 -.597E-04 -.283E-05 0.932E-04
0.652E+02 -.211E+03 0.738E+02 -.661E+02 0.211E+03 -.737E+02 0.129E+01 -.893E+00 0.770E+00 -.107E-04 -.229E-05 0.169E-04
-.168E+02 -.177E+03 0.186E+03 0.166E+02 0.178E+03 -.187E+03 -.357E+00 -.176E+00 0.741E+00 -.482E-05 -.566E-05 0.593E-05
-.171E+03 -.511E+02 0.193E+03 0.171E+03 0.509E+02 -.194E+03 -.570E+00 -.136E+00 0.108E+01 -.684E-05 0.172E-06 0.778E-05
-.233E+03 0.679E+02 0.591E+02 0.234E+03 -.684E+02 -.595E+02 -.700E+00 0.305E+00 0.509E+00 -.106E-04 0.156E-06 0.105E-04
-.189E+03 0.555E+02 -.650E+02 0.189E+03 -.560E+02 0.657E+02 -.665E+00 0.890E+00 -.541E+00 -.103E-04 -.463E-05 0.196E-04
0.194E+03 0.261E+03 -.235E+02 -.192E+03 -.260E+03 0.232E+02 -.532E+01 -.746E+01 0.923E+00 0.480E-04 0.721E-04 -.872E-05
-.180E+02 -.366E+02 -.379E+00 0.155E+02 0.330E+02 0.433E+00 0.597E+01 0.853E+01 -.198E+00 -.227E-04 -.283E-04 -.898E-05
-.382E+02 -.313E+03 -.267E+03 0.365E+02 0.346E+03 0.299E+03 0.231E+01 -.313E+02 -.316E+02 0.655E-04 0.113E-03 0.557E-04
0.577E+03 -.400E+02 0.247E+03 -.799E+03 0.113E+03 -.364E+03 0.788E+02 -.299E+02 0.430E+02 0.585E-05 0.307E-04 0.137E-06
-.249E+03 0.509E+03 -.268E+03 0.400E+03 -.679E+03 0.383E+03 -.586E+02 0.604E+02 -.422E+02 0.319E-04 0.115E-04 0.532E-05
0.418E+03 -.392E+03 0.266E+03 -.553E+03 0.557E+03 -.363E+03 0.555E+02 -.631E+02 0.383E+02 -.795E-04 0.965E-04 -.633E-04
-.508E+03 0.264E+03 -.253E+03 0.710E+03 -.338E+03 0.340E+03 -.788E+02 0.323E+02 -.350E+02 0.131E-03 -.532E-04 0.465E-04
-.667E+02 0.603E+02 -.441E+02 0.710E+02 -.633E+02 0.467E+02 -.417E+01 0.301E+01 -.252E+01 -.464E-05 0.115E-04 -.561E-05
0.785E+02 -.403E+02 0.471E+02 -.824E+02 0.430E+02 -.496E+02 0.399E+01 -.275E+01 0.266E+01 0.126E-04 -.125E-05 0.592E-05
0.769E+02 -.511E+02 0.216E+02 -.831E+02 0.520E+02 -.232E+02 0.575E+01 -.485E+00 0.165E+01 -.907E-05 0.954E-05 -.766E-05
0.540E+02 -.877E+02 0.600E+01 -.564E+02 0.929E+02 -.684E+01 0.241E+01 -.514E+01 0.720E+00 0.440E-05 0.600E-05 -.515E-05
-.866E+02 0.259E+02 -.348E+02 0.918E+02 -.265E+02 0.358E+02 -.548E+01 0.576E+00 -.100E+01 0.100E-04 0.541E-05 -.470E-05
-.710E+02 0.577E+02 -.180E+02 0.742E+02 -.639E+02 0.192E+02 -.248E+01 0.559E+01 -.103E+01 0.148E-04 -.596E-05 0.174E-05
0.544E+02 -.781E+02 0.135E+02 -.595E+02 0.818E+02 -.132E+02 0.474E+01 -.352E+01 -.358E+00 0.469E-05 -.104E-04 0.469E-05
0.690E+01 -.640E+02 0.696E+02 -.793E+01 0.671E+02 -.731E+02 0.108E+01 -.351E+01 0.399E+01 0.572E-06 -.130E-04 0.130E-04
-.837E+02 0.409E+02 0.137E+02 0.878E+02 -.440E+02 -.140E+02 -.446E+01 0.324E+01 0.359E+00 -.142E-04 0.704E-05 0.301E-05
-.615E+02 0.429E+02 -.514E+02 0.629E+02 -.468E+02 0.558E+02 -.120E+01 0.385E+01 -.421E+01 -.841E-05 0.494E-05 -.326E-05
0.687E+02 0.932E+02 -.109E+02 -.703E+02 -.953E+02 0.111E+02 0.299E+01 0.408E+01 -.525E+00 0.856E-05 0.116E-04 -.127E-05
-.602E+02 -.116E+02 0.736E+02 0.637E+02 0.120E+02 -.783E+02 -.350E+01 -.274E+00 0.458E+01 -.106E-04 -.146E-05 0.134E-04
-----------------------------------------------------------------------------------------------
0.138E+01 0.212E+02 0.150E+02 0.206E-12 -.103E-12 -.142E-13 -.139E+01 -.211E+02 -.150E+02 0.394E-03 0.637E-03 0.927E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
18.95574 5.47628 0.14979 145.214420 -42.244774 74.159196
20.33505 6.37015 0.37195 1.497072 1.034400 0.221412
21.38727 5.63361 1.02952 1.836439 2.475899 -0.236992
21.04085 4.08351 1.44302 -93.085294 112.788475 -73.171646
22.68113 6.29844 1.27505 -2.099390 0.491691 -0.869889
22.86646 7.67316 0.90136 -1.404720 -0.866628 -0.176783
21.79057 8.41162 0.27410 -0.250811 -1.725388 0.358419
20.54204 7.74310 39.99035 1.072347 -0.395508 0.540421
22.15335 9.98331 -0.03360 79.802396 -104.805622 58.816368
24.24219 8.52044 1.13059 -124.994270 40.893225 -52.828758
24.48108 11.07344 0.54999 0.143565 -0.488165 0.152241
23.95945 12.39481 0.30157 1.514287 -0.577412 0.621905
24.77502 13.55466 0.42210 0.412399 -0.472623 0.078142
26.17589 13.49431 0.72520 -2.839053 -3.545688 -0.568231
26.68392 12.18306 0.90603 0.133125 -0.285205 0.145882
25.90875 11.00371 0.84058 -2.004979 1.640165 -0.441029
27.81823 14.73755 39.68778 1.320855 0.035048 -2.413313
27.55990 15.66016 38.62448 0.370818 -0.726585 0.824785
28.41517 15.72274 37.51100 -0.638905 0.787999 -0.214021
29.52851 14.90714 37.40021 0.221204 -0.317559 0.223473
29.80192 14.00447 38.42909 0.310683 -0.202925 0.119688
28.96707 13.91603 39.54749 -0.408678 0.375680 0.177550
19.62233 4.26227 0.85866 -4.229353 -5.885447 0.624791
23.61686 9.84607 0.54604 3.457076 4.831114 -0.143517
26.94841 14.57574 0.73000 0.668928 2.148271 0.645552
18.28057 5.69112 39.79765 -142.549121 42.797546 -73.346646
21.50775 3.54642 1.79965 92.446312 -110.124909 72.003728
21.68908 10.56245 39.63236 -79.492635 102.218221 -58.072643
24.95541 8.26665 1.43704 122.408646 -41.412123 52.105005
23.47792 5.72934 1.75485 0.170934 -0.007305 0.057802
19.74323 8.29213 39.46331 0.127981 -0.111142 0.179654
22.92774 12.48279 0.01432 -0.460040 0.399702 -0.001172
24.31455 14.53401 0.27815 -0.000381 0.045613 -0.117781
27.75870 12.07418 1.10117 -0.246412 -0.079285 0.064278
26.33681 10.04668 1.01528 0.700614 -0.630595 0.147963
26.69327 16.30324 38.68651 -0.321024 0.195013 0.015714
28.18945 16.44400 36.69421 0.046503 -0.371502 0.509196
30.69334 13.35335 38.36071 -0.380242 0.216868 0.083429
29.18738 13.19765 0.32952 0.147716 -0.076801 0.115080
18.96376 3.36578 0.97070 1.380541 1.938859 -0.306325
30.18625 14.96076 36.53401 0.000450 0.039403 -0.082930
-----------------------------------------------------------------------------------
total drift: -0.012467 0.037697 0.006970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -212.7017528675 eV
energy without entropy= -212.7134171078 energy(sigma->0) = -212.70564095
d Force =-0.1644089E+03[-0.345E+03, 0.159E+02] d Energy =-0.7571357E+02-0.887E+02
d Force =-0.1096966E+04[-0.152E+04,-0.676E+03] d Ewald =-0.9956396E+03-0.101E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 75.713566 1 .order 164.408899 -15.905700 344.723498
(g-gl).g = 0.159E+02 g.g = 0.159E+02 gl.gl = 0.000E+00
g(Force) = 0.159E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.04411 (harmonic = 0.04411) maximal distance =0.01327697
next E = -288.766083 (d E = -0.35076)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6964022E+02 (-0.3684878E+03)
number of electron 140.0000002 magnetization
augmentation part 5.2799819 magnetization
free energy = -0.282341968718E+03 energy without entropy= -0.282353879661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1464688E+02 (-0.2746803E+02)
number of electron 139.9999998 magnetization
augmentation part 6.0461486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
0.5987
free energy = -0.296988848066E+03 energy without entropy= -0.297000444196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6343312E+01 (-0.1823181E+01)
number of electron 139.9999999 magnetization
augmentation part 5.7475059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
0.8215 1.6861
free energy = -0.290645535872E+03 energy without entropy= -0.290657319081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9757194E+00 (-0.2105865E+01)
number of electron 140.0000002 magnetization
augmentation part 5.3400632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.0266 0.8695 0.8695
free energy = -0.289669816484E+03 energy without entropy= -0.289702105067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6387925E+00 (-0.6131944E+00)
number of electron 140.0000001 magnetization
augmentation part 5.6302051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.2341 1.0611 0.8856 0.8856
free energy = -0.289031023969E+03 energy without entropy= -0.289055696000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1437143E-01 (-0.6532758E-01)
number of electron 140.0000001 magnetization
augmentation part 5.5843663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
2.0851 1.7453 0.8726 0.8726 0.8433
free energy = -0.289045395395E+03 energy without entropy= -0.289071850071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8375453E-02 (-0.8584363E-02)
number of electron 140.0000000 magnetization
augmentation part 5.5893827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.0938 2.0938 0.8278 0.8278 0.8718 0.8718
free energy = -0.289053770848E+03 energy without entropy= -0.289079860405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2845599E-02 (-0.1156198E-02)
number of electron 140.0000000 magnetization
augmentation part 5.5924818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
2.3531 2.0803 0.8533 0.8533 1.0742 1.0742 0.8130
free energy = -0.289056616447E+03 energy without entropy= -0.289083044229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5693091E-02 (-0.7677331E-03)
number of electron 140.0000000 magnetization
augmentation part 5.5979729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.4793 2.0861 1.5032 1.0074 0.8244 0.8244 0.8082 0.8082
free energy = -0.289062309538E+03 energy without entropy= -0.289088705324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3575474E-02 (-0.1056626E-03)
number of electron 140.0000000 magnetization
augmentation part 5.5973833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.2644 2.2644 1.8934 0.8511 0.8511 1.0609 0.9135 0.9135 0.7020
free energy = -0.289065885012E+03 energy without entropy= -0.289092416628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3398663E-02 (-0.9312805E-04)
number of electron 140.0000000 magnetization
augmentation part 5.5960180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.6793 2.6793 1.9948 1.2872 0.8476 0.8476 0.9127 0.9127 0.8086 0.8086
free energy = -0.289069283675E+03 energy without entropy= -0.289095781126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4035621E-02 (-0.9349783E-04)
number of electron 140.0000000 magnetization
augmentation part 5.5945391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
3.0299 2.6002 1.9316 1.1044 1.1044 0.8801 0.8801 0.8597 0.8597 0.9213
0.7836
free energy = -0.289073319296E+03 energy without entropy= -0.289099828307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1551507E-02 (-0.1621522E-04)
number of electron 140.0000000 magnetization
augmentation part 5.5945012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
3.5801 2.3500 1.7483 1.7483 1.1358 1.0543 1.0543 0.8436 0.8436 0.8280
0.8280 0.7271
free energy = -0.289074870803E+03 energy without entropy= -0.289101386734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2235767E-02 (-0.2534384E-04)
number of electron 140.0000000 magnetization
augmentation part 5.5950350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
5.4271 2.5040 2.1685 2.1685 1.1143 1.1143 0.8496 0.8496 0.8472 0.8472
0.9489 0.8350 0.7297
free energy = -0.289077106570E+03 energy without entropy= -0.289103636588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1757968E-02 (-0.2662417E-04)
number of electron 140.0000000 magnetization
augmentation part 5.5954184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
6.1076 2.7575 2.1039 2.1039 1.2370 1.0941 1.0941 1.0316 0.8401 0.8401
0.8249 0.8249 0.7559 0.7559
free energy = -0.289078864537E+03 energy without entropy= -0.289105390494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5590908E-03 (-0.2966312E-05)
number of electron 140.0000000 magnetization
augmentation part 5.5952065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6741
6.6437 2.9039 2.3548 2.0948 2.0948 1.1593 1.1593 0.8393 0.8393 0.8395
0.8395 0.9359 0.8449 0.8449 0.7181
free energy = -0.289079423628E+03 energy without entropy= -0.289105946651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.6382582E-03 (-0.1673830E-05)
number of electron 140.0000000 magnetization
augmentation part 5.5950800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
7.2980 3.5626 2.5834 2.0464 2.0464 1.1197 1.1197 0.8292 0.8292 0.8442
0.8442 0.9365 0.9365 0.9241 0.9241 0.7280
free energy = -0.289080061886E+03 energy without entropy= -0.289106575462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2652520E-03 (-0.5660482E-06)
number of electron 140.0000000 magnetization
augmentation part 5.5951184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
7.6093 3.6664 2.6607 2.0485 1.7551 1.7551 1.1714 1.1714 0.8290 0.8290
0.8524 0.8524 0.9635 0.8433 0.8433 0.8359 0.7344
free energy = -0.289080327138E+03 energy without entropy= -0.289106837878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1580361E-03 (-0.2705789E-06)
number of electron 140.0000000 magnetization
augmentation part 5.5951948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8083
8.2622 4.4338 2.5290 2.2291 2.2291 1.5525 1.1337 1.1337 1.1598 0.8343
0.8343 0.8492 0.8492 0.9568 0.9568 0.9387 0.9387 0.7282
free energy = -0.289080485174E+03 energy without entropy= -0.289106997484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1389283E-03 (-0.2972817E-06)
number of electron 140.0000000 magnetization
augmentation part 5.5952074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
8.6970 4.8437 2.6989 2.6989 1.9767 1.6776 1.6776 1.1401 1.1401 0.8304
0.8304 0.8572 0.8572 1.0543 0.9102 0.9102 0.7290 0.9020 0.9020
free energy = -0.289080624103E+03 energy without entropy= -0.289107136879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.7350413E-04 (-0.1237174E-06)
number of electron 140.0000000 magnetization
augmentation part 5.5951978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
8.8554 5.4575 3.0617 2.3881 2.1433 2.1433 1.4368 1.4368 1.2012 1.0856
1.0856 0.8316 0.8316 0.8532 0.8532 0.8877 0.8877 0.7295 0.9005 0.8758
free energy = -0.289080697607E+03 energy without entropy= -0.289107210480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4081145E-04 (-0.7392577E-07)
number of electron 140.0000000 magnetization
augmentation part 5.5951970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
9.0187 6.0560 3.5044 2.5978 2.5978 1.8223 1.7376 1.7376 1.1359 1.1359
1.1600 0.8311 0.8311 0.8562 0.8562 0.9043 0.9043 0.7293 0.9386 0.9386
0.9089
free energy = -0.289080738418E+03 energy without entropy= -0.289107251180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2641122E-04 (-0.4061392E-07)
number of electron 140.0000000 magnetization
augmentation part 5.5951982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
9.1883 6.3778 3.9636 2.7682 2.3346 2.1460 2.1460 1.4786 1.4786 1.1162
1.1162 1.1173 0.8313 0.8313 0.8546 0.8546 0.9039 0.9039 0.7293 0.9367
0.9001 0.9001
free energy = -0.289080764830E+03 energy without entropy= -0.289107277618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.9200992E-05 (-0.1747609E-07)
number of electron 140.0000000 magnetization
augmentation part 5.5951982 magnetization
free energy = -0.289080774031E+03 energy without entropy= -0.289107286871E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.7812 2 -60.9485 3 -60.9107 4 -62.7416 5 -60.6367
6 -60.9418 7 -60.9652 8 -60.6966 9 -62.7864 10 -62.7606
11 -60.7546 12 -59.4795 13 -59.4323 14 -60.6304 15 -59.4242
16 -59.4714 17 -60.3157 18 -59.0560 19 -59.0206 20 -58.8976
21 -59.0215 22 -59.0540 23 -75.8061 24 -76.1005 25 -81.2054
26 -81.0050 27 -80.9698 28 -81.0619 29 -81.0405 30 -43.4081
31 -43.4072 32 -42.4506 33 -42.6018 34 -42.7191 35 -42.4195
36 -42.3370 37 -42.3096 38 -42.3304 39 -42.5094 40 -45.1983
41 -42.2155
E-fermi : -6.0892 XC(G=0): -0.1281 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0622 2.00000
2 -25.9395 2.00000
3 -25.7681 2.00000
4 -25.5947 2.00000
5 -25.5367 2.00000
6 -23.9491 2.00000
7 -23.6434 2.00000
8 -22.8422 2.00000
9 -21.8074 2.00000
10 -21.3662 2.00000
11 -20.6411 2.00000
12 -20.2684 2.00000
13 -19.1203 2.00000
14 -19.0860 2.00000
15 -18.6862 2.00000
16 -18.4090 2.00000
17 -17.6518 2.00000
18 -17.6203 2.00000
19 -16.5747 2.00000
20 -15.8251 2.00000
21 -15.7867 2.00000
22 -15.4316 2.00000
23 -15.1805 2.00000
24 -14.9403 2.00000
25 -14.8852 2.00000
26 -14.5420 2.00000
27 -13.4019 2.00000
28 -13.2417 2.00000
29 -13.1655 2.00000
30 -13.1058 2.00000
31 -12.3694 2.00000
32 -12.1009 2.00000
33 -11.9926 2.00000
34 -11.9718 2.00000
35 -11.9175 2.00000
36 -11.9019 2.00000
37 -11.4588 2.00000
38 -11.4064 2.00000
39 -11.3711 2.00000
40 -11.2167 2.00000
41 -11.1236 2.00000
42 -10.9355 2.00000
43 -10.9084 2.00000
44 -10.7852 2.00000
45 -10.6307 2.00000
46 -10.5730 2.00000
47 -10.3910 2.00000
48 -10.1548 2.00000
49 -10.0538 2.00000
50 -9.9286 2.00000
51 -9.8154 2.00000
52 -9.6654 2.00000
53 -9.4514 2.00000
54 -9.1560 2.00000
55 -9.0056 2.00000
56 -8.7652 2.00000
57 -8.5329 2.00000
58 -8.0094 2.00000
59 -7.9065 2.00000
60 -7.8847 2.00000
61 -7.6315 2.00000
62 -7.3833 2.00000
63 -7.2959 2.00000
64 -7.0676 2.00000
65 -6.9366 2.00000
66 -6.8615 2.00000
67 -6.8058 2.00000
68 -6.5393 2.00656
69 -6.2861 2.04691
70 -6.2373 1.94653
71 -4.7907 -0.00000
72 -3.7525 -0.00000
73 -3.6961 -0.00000
74 -2.0493 -0.00000
75 -1.8812 -0.00000
76 -1.4052 -0.00000
77 -1.3553 -0.00000
78 -1.2517 -0.00000
79 -1.0754 -0.00000
80 -0.8983 -0.00000
81 -0.8364 -0.00000
82 -0.7541 0.00000
83 -0.5873 0.00000
84 -0.2655 0.00000
85 -0.2133 0.00000
86 -0.1403 0.00000
87 -0.0776 0.00000
88 -0.0386 0.00000
89 0.0013 0.00000
90 0.0240 0.00000
91 0.0746 0.00000
92 0.1003 0.00000
93 0.1109 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.472 13.933 -0.003 0.001 -0.000 0.009 -0.003 0.001
13.933 18.536 -0.004 0.001 -0.000 0.012 -0.004 0.001
-0.003 -0.004 -4.601 0.001 0.004 9.019 -0.001 -0.007
0.001 0.001 0.001 -4.604 -0.002 -0.001 9.025 0.002
-0.000 -0.000 0.004 -0.002 -4.604 -0.007 0.002 9.023
0.009 0.012 9.019 -0.001 -0.007 -19.831 0.000 0.015
-0.003 -0.004 -0.001 9.025 0.002 0.000 -19.845 -0.001
0.001 0.001 -0.007 0.002 9.023 0.015 -0.001 -19.834
total augmentation occupancy for first ion, spin component: 1
6.395 -2.748 0.040 -0.100 -0.201 0.006 -0.026 -0.058
-2.748 1.340 0.029 0.054 0.154 -0.001 0.017 0.040
0.040 0.029 1.359 -0.112 0.052 0.116 -0.023 -0.002
-0.100 0.054 -0.112 1.131 0.216 -0.023 0.079 0.036
-0.201 0.154 0.052 0.216 1.586 -0.002 0.036 0.144
0.006 -0.001 0.116 -0.023 -0.002 0.011 -0.003 -0.001
-0.026 0.017 -0.023 0.079 0.036 -0.003 0.007 0.006
-0.058 0.040 -0.002 0.036 0.144 -0.001 0.006 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 9861.27260 11421.19683 97.36171 4506.00146 -3189.67567 702.17631
Hartree 10860.91688 12477.53012 2990.34893 4391.46915 -2427.90528 294.85482
E(xc) -548.54423 -549.22481 -557.22763 -0.67124 -3.67069 2.36691
Local -22240.86083-25449.45463 -4730.44502 -8935.58735 5558.51419 -961.61601
n-local -247.49759 -246.59638 -236.23574 3.07620 4.81991 -5.43065
augment 26.98236 28.98821 26.35984 2.03659 0.30811 -0.05845
Kinetic 2241.03054 2272.93346 2389.34619 34.85292 68.47091 -45.17139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -45.3004120 -43.2273518 -19.0918534 1.1777327 10.8614764 -12.8784570
in kB -1.1340515 -1.0821544 -0.4779459 0.0294834 0.2719064 -0.3223996
external PRESSURE = -0.8980506 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+03 0.584E+02 0.252E+02 -.122E+03 -.552E+02 -.267E+02 -.293E+01 -.326E+01 0.286E-03 -.686E-04 0.135E-04 -.324E-04
0.128E+03 0.102E+02 0.467E+02 -.128E+03 -.944E+01 -.471E+02 -.540E+00 -.149E+01 0.221E+00 -.626E-04 0.332E-05 -.259E-04
-.276E+02 0.118E+03 -.489E+02 0.281E+02 -.118E+03 0.493E+02 -.134E+01 -.104E+01 -.145E+00 0.140E-04 -.471E-04 0.204E-04
0.171E+02 0.130E+03 -.397E+02 -.136E+02 -.130E+03 0.409E+02 -.218E+01 -.379E+01 0.518E+00 0.278E-04 -.574E-04 0.304E-04
-.136E+03 0.152E+03 -.995E+02 0.139E+03 -.154E+03 0.101E+03 -.256E+01 0.191E+01 -.163E+01 0.470E-04 -.433E-04 0.305E-04
-.619E+02 0.812E+02 -.436E+02 0.624E+02 -.819E+02 0.440E+02 0.471E+00 0.165E+01 -.117E+00 0.390E-04 -.186E-04 0.184E-04
0.104E+03 -.343E+02 0.477E+02 -.105E+03 0.345E+02 -.480E+02 0.136E+01 0.916E+00 -.501E-02 -.422E-04 -.189E-05 -.161E-04
0.194E+03 -.716E+02 0.104E+03 -.196E+03 0.733E+02 -.105E+03 0.265E+01 -.179E+01 0.178E+01 -.587E-04 0.161E-04 -.302E-04
0.935E+02 -.260E+02 0.421E+02 -.969E+02 0.252E+02 -.434E+02 0.204E+01 0.385E+01 -.146E+00 -.115E-03 0.256E-04 -.500E-04
-.518E+02 0.755E+02 -.418E+02 0.522E+02 -.791E+02 0.431E+02 0.295E+01 0.326E+01 0.120E+00 0.236E-04 -.781E-04 0.290E-04
-.215E+01 -.173E+02 -.574E+00 0.536E+01 0.219E+02 0.599E+00 -.426E+01 -.589E+01 0.622E-01 0.926E-05 0.194E-05 0.129E-04
0.158E+03 -.132E+03 0.332E+02 -.161E+03 0.133E+03 -.338E+02 0.260E+01 -.134E+01 0.654E+00 -.246E-04 -.223E-05 0.595E-05
0.134E+03 -.205E+03 0.314E+01 -.135E+03 0.207E+03 -.356E+01 0.107E+01 -.165E+01 0.532E+00 0.704E-05 0.301E-04 0.922E-05
0.148E+00 -.768E+02 -.743E+02 -.250E+01 0.732E+02 0.738E+02 0.337E+01 0.464E+01 0.577E+00 0.820E-05 0.157E-04 0.869E-05
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-.651E+02 -.111E+03 -.135E+02 0.681E+02 0.112E+03 0.937E+01 -.354E+01 -.421E+00 0.509E+01 0.199E-04 0.100E-04 -.262E-04
0.698E+02 -.210E+03 0.728E+02 -.710E+02 0.211E+03 -.732E+02 0.959E+00 -.109E+01 0.656E+00 0.216E-04 -.190E-04 0.109E-04
-.167E+02 -.175E+03 0.188E+03 0.168E+02 0.176E+03 -.189E+03 -.693E-01 -.596E+00 0.124E+01 0.114E-04 -.114E-04 0.116E-04
-.170E+03 -.522E+02 0.191E+03 0.171E+03 0.523E+02 -.192E+03 -.684E+00 -.125E+00 0.775E+00 -.483E-05 -.637E-06 0.109E-04
-.232E+03 0.696E+02 0.593E+02 0.233E+03 -.701E+02 -.598E+02 -.997E+00 0.599E+00 0.549E+00 -.104E-04 0.161E-04 -.101E-04
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0.199E+03 0.270E+03 -.243E+02 -.199E+03 -.271E+03 0.238E+02 0.176E+01 0.243E+01 0.186E+00 -.530E-04 -.674E-04 0.335E-06
-.197E+02 -.423E+02 -.378E+01 0.205E+02 0.440E+02 0.418E+01 -.145E+01 -.268E+01 -.583E+00 -.801E-05 -.888E-04 0.314E-04
-.378E+02 -.301E+03 -.271E+03 0.364E+02 0.328E+03 0.300E+03 0.112E+01 -.287E+02 -.312E+02 0.426E-04 0.587E-04 -.143E-04
0.414E+03 0.357E+01 0.166E+03 -.451E+03 0.661E+01 -.185E+03 0.429E+02 -.119E+02 0.218E+02 -.861E-04 -.261E-04 -.272E-04
-.146E+03 0.379E+03 -.185E+03 0.170E+03 -.409E+03 0.205E+03 -.276E+02 0.347E+02 -.221E+02 -.467E-05 -.881E-04 0.240E-04
0.317E+03 -.272E+03 0.197E+03 -.341E+03 0.302E+03 -.214E+03 0.272E+02 -.354E+02 0.202E+02 -.103E-03 0.504E-04 -.464E-04
-.361E+03 0.209E+03 -.190E+03 0.398E+03 -.222E+03 0.206E+03 -.430E+02 0.141E+02 -.186E+02 -.751E-05 -.383E-04 0.103E-04
-.670E+02 0.595E+02 -.438E+02 0.715E+02 -.626E+02 0.465E+02 -.445E+01 0.308E+01 -.262E+01 -.477E-05 -.247E-05 -.122E-05
0.783E+02 -.401E+02 0.472E+02 -.826E+02 0.430E+02 -.499E+02 0.430E+01 -.294E+01 0.286E+01 -.114E-05 -.650E-05 0.170E-05
0.751E+02 -.493E+02 0.205E+02 -.808E+02 0.497E+02 -.220E+02 0.569E+01 -.402E+00 0.163E+01 -.144E-04 -.129E-05 -.901E-06
0.529E+02 -.881E+02 0.581E+01 -.551E+02 0.933E+02 -.657E+01 0.235E+01 -.523E+01 0.680E+00 -.484E-05 0.106E-04 0.159E-05
-.869E+02 0.245E+02 -.339E+02 0.924E+02 -.250E+02 0.350E+02 -.568E+01 0.482E+00 -.991E+00 0.855E-05 0.641E-06 0.386E-05
-.688E+02 0.558E+02 -.165E+02 0.710E+02 -.609E+02 0.175E+02 -.232E+01 0.532E+01 -.983E+00 0.162E-06 -.115E-04 0.374E-05
0.545E+02 -.770E+02 0.131E+02 -.592E+02 0.805E+02 -.127E+02 0.464E+01 -.342E+01 -.374E+00 0.240E-05 0.224E-05 -.153E-05
0.700E+01 -.649E+02 0.706E+02 -.822E+01 0.688E+02 -.749E+02 0.114E+01 -.378E+01 0.426E+01 0.617E-06 0.540E-05 -.400E-05
-.846E+02 0.415E+02 0.137E+02 0.894E+02 -.450E+02 -.141E+02 -.471E+01 0.339E+01 0.373E+00 0.530E-05 -.153E-05 -.129E-05
-.601E+02 0.428E+02 -.513E+02 0.614E+02 -.466E+02 0.556E+02 -.116E+01 0.383E+01 -.419E+01 0.390E-05 0.246E-05 -.176E-05
0.683E+02 0.924E+02 -.111E+02 -.708E+02 -.958E+02 0.115E+02 0.370E+01 0.502E+01 -.657E+00 -.264E-04 -.349E-04 0.373E-05
-.601E+02 -.116E+02 0.739E+02 0.636E+02 0.119E+02 -.786E+02 -.346E+01 -.284E+00 0.462E+01 0.928E-06 0.776E-06 0.359E-06
-----------------------------------------------------------------------------------------------
0.550E+01 0.247E+02 0.167E+02 -.242E-12 0.124E-13 -.284E-13 -.554E+01 -.248E+02 -.167E+02 -.409E-03 -.360E-03 -.575E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.15765 5.47485 0.23194 -3.649406 0.007649 -1.485494
20.38864 6.40559 0.38386 -1.047970 -0.730815 -0.221863
21.42762 5.70381 1.01769 -0.764935 -1.351567 0.234413
20.96827 4.26656 1.35139 1.284935 -3.312181 1.647360
22.66750 6.28738 1.27811 0.163935 0.237451 -0.106853
22.81659 7.62635 0.88995 0.974500 0.954969 0.221858
21.76939 8.35292 0.29163 0.451508 1.154287 -0.341232
20.53575 7.75116 39.98148 0.173328 -0.185449 0.206633
22.23076 9.81539 0.04401 -1.410622 3.049613 -1.421075
24.05481 8.53544 1.05641 3.400317 -0.266193 1.357003
24.53291 11.13434 0.54620 -1.054421 -1.276391 0.086576
23.97336 12.40036 0.29814 -0.224347 -0.137955 0.097649
24.75985 13.55005 0.41704 0.328103 0.067347 0.114206
26.12308 13.43683 0.71998 1.027562 1.126620 0.075452
26.69570 12.16855 0.90814 -0.238902 0.277916 -0.039287
25.90108 11.02252 0.83966 0.066544 -0.322410 -0.000682
27.85065 14.74506 39.63638 -0.619300 -0.161482 0.965984
27.57116 15.65818 38.61455 -0.220052 -0.004711 0.260439
28.41018 15.73046 37.49485 0.088366 -0.131049 0.317186
29.53104 14.90486 37.40782 -0.048115 0.034566 -0.143552
29.80897 13.99629 38.42614 -0.130888 0.166713 0.055006
28.97097 13.91529 39.53953 -0.114920 0.042654 0.179022
19.54279 4.15155 0.87072 1.460146 2.041402 -0.224254
23.65462 9.90390 0.55466 -0.649333 -1.012396 -0.182999
26.96229 14.65819 0.82992 -0.305863 -1.691390 -2.053934
17.99282 5.77575 39.64960 5.664450 -1.736939 2.943571
21.69641 3.31709 1.94727 -3.781539 4.485951 -2.928989
21.51047 10.80448 39.49667 3.593122 -4.784405 2.709859
25.24422 8.17905 1.55979 -5.725229 1.784315 -2.443041
23.47284 5.73187 1.75198 0.110394 -0.051094 0.060729
19.74417 8.29229 39.45893 -0.011033 -0.010178 0.101083
22.92449 12.48396 0.00871 0.052786 -0.007785 0.116838
24.31143 14.53752 0.28181 0.065220 -0.072136 -0.081135
27.76628 12.07748 1.09540 -0.169810 -0.071358 0.121735
26.34254 10.03622 1.01542 -0.091746 0.197073 0.002165
26.69523 16.30326 38.68301 -0.054990 0.008532 0.073400
28.19335 16.43900 36.69822 -0.078356 0.086024 -0.058376
30.68803 13.36004 38.35957 0.092187 -0.128644 0.027573
29.18169 13.19480 0.32527 0.125202 0.055203 0.093780
18.90966 3.29234 0.98218 1.203755 1.635464 -0.255417
30.18310 14.95927 36.53776 0.065414 0.032780 -0.081337
-----------------------------------------------------------------------------------
total drift: -0.038184 -0.033792 0.012121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -289.0807740305 eV
energy without entropy= -289.1072868710 energy(sigma->0) = -289.08961164
d Force = 0.1579637E+03[-0.136E+02, 0.330E+03] d Energy = 0.7637902E+02 0.816E+02
d Force = 0.1057160E+04[ 0.663E+03, 0.145E+04] d Ewald = 0.9654411E+03 0.917E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4935965E+00 (-0.5247221E+00)
number of electron 140.0000008 magnetization
augmentation part 5.6193316 magnetization
free energy = -0.289574361311E+03 energy without entropy= -0.289601080251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1398971E-01 (-0.1910715E-01)
number of electron 140.0000008 magnetization
augmentation part 5.6195563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
0.9746
free energy = -0.289588351016E+03 energy without entropy= -0.289614996695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1450157E-02 (-0.4515241E-03)
number of electron 140.0000008 magnetization
augmentation part 5.6218188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
0.9765 1.8024
free energy = -0.289586900859E+03 energy without entropy= -0.289613492584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3961178E-03 (-0.2779599E-03)
number of electron 140.0000008 magnetization
augmentation part 5.6209852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
2.0654 0.9891 0.9891
free energy = -0.289587296977E+03 energy without entropy= -0.289613872062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5317445E-04 (-0.2758949E-04)
number of electron 140.0000008 magnetization
augmentation part 5.6207695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
2.3797 1.1945 1.1945 0.8501
free energy = -0.289587350151E+03 energy without entropy= -0.289613934244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3352450E-04 (-0.4765423E-05)
number of electron 140.0000008 magnetization
augmentation part 5.6206935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.3639 0.9139 1.0624 1.3541 1.3541
free energy = -0.289587383676E+03 energy without entropy= -0.289613977025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4398933E-04 (-0.7797126E-06)
number of electron 140.0000008 magnetization
augmentation part 5.6207782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
2.5194 1.7233 1.3726 1.1034 1.1034 0.8263
free energy = -0.289587427665E+03 energy without entropy= -0.289614023126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.4634725E-04 (-0.4077866E-06)
number of electron 140.0000008 magnetization
augmentation part 5.6207632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
2.3932 2.3932 1.2559 1.2559 0.8557 0.9858 0.9858
free energy = -0.289587474012E+03 energy without entropy= -0.289614071904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.4713752E-04 (-0.2723191E-06)
number of electron 140.0000008 magnetization
augmentation part 5.6207852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
3.3105 2.3226 1.5787 1.5787 0.8343 1.0207 1.0268 1.0268
free energy = -0.289587521150E+03 energy without entropy= -0.289614121784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5875944E-04 (-0.4052998E-06)
number of electron 140.0000008 magnetization
augmentation part 5.6207856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6111
3.8093 2.4573 1.6321 1.6321 1.0989 1.0989 0.8181 0.9766 0.9766
free energy = -0.289587579909E+03 energy without entropy= -0.289614182449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.3098561E-04 (-0.1732626E-06)
number of electron 140.0000008 magnetization
augmentation part 5.6208028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
4.6225 2.5104 2.0497 1.4346 1.4346 1.0947 1.0947 0.8151 1.0158 0.9463
free energy = -0.289587610895E+03 energy without entropy= -0.289614213169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2831377E-04 (-0.1446243E-06)
number of electron 140.0000008 magnetization
augmentation part 5.6207984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
5.7211 2.7270 2.0995 2.0995 1.1943 1.1943 1.1366 1.1366 1.0362 0.8903
0.8076
free energy = -0.289587639209E+03 energy without entropy= -0.289614241605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1769798E-04 (-0.8575262E-07)
number of electron 140.0000008 magnetization
augmentation part 5.6207996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
6.3245 2.8808 2.3995 1.8465 1.2676 1.2676 1.2497 1.0244 1.0244 0.8710
0.8710 0.7752
free energy = -0.289587656907E+03 energy without entropy= -0.289614259656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6213600E-05 (-0.3680677E-07)
number of electron 140.0000008 magnetization
augmentation part 5.6207996 magnetization
free energy = -0.289587663120E+03 energy without entropy= -0.289614265819E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.7585 2 -60.8953 3 -60.8578 4 -62.7180 5 -60.5975
6 -60.8918 7 -60.9157 8 -60.6560 9 -62.7703 10 -62.7439
11 -60.7281 12 -59.4628 13 -59.4170 14 -60.6193 15 -59.4073
16 -59.4548 17 -60.2954 18 -59.0324 19 -58.9972 20 -58.8695
21 -58.9985 22 -59.0288 23 -75.7221 24 -76.0215 25 -81.2156
26 -81.0666 27 -81.0291 28 -81.1239 29 -81.1023 30 -43.3824
31 -43.3775 32 -42.4501 33 -42.5862 34 -42.6981 35 -42.4244
36 -42.3194 37 -42.2789 38 -42.3025 39 -42.4879 40 -45.1096
41 -42.1933
E-fermi : -6.0591 XC(G=0): -0.1269 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2411 2.00000
2 -26.1411 2.00000
3 -25.8560 2.00000
4 -25.8268 2.00000
5 -25.8070 2.00000
6 -23.9619 2.00000
7 -23.6394 2.00000
8 -22.7740 2.00000
9 -21.7662 2.00000
10 -21.3366 2.00000
11 -20.5716 2.00000
12 -20.2100 2.00000
13 -19.0917 2.00000
14 -19.0506 2.00000
15 -18.6590 2.00000
16 -18.3778 2.00000
17 -17.5921 2.00000
18 -17.5564 2.00000
19 -16.5292 2.00000
20 -15.7892 2.00000
21 -15.7649 2.00000
22 -15.3709 2.00000
23 -15.1556 2.00000
24 -14.9162 2.00000
25 -14.8619 2.00000
26 -14.5078 2.00000
27 -13.3823 2.00000
28 -13.2252 2.00000
29 -13.1247 2.00000
30 -13.0642 2.00000
31 -12.3435 2.00000
32 -12.0648 2.00000
33 -11.9972 2.00000
34 -11.9556 2.00000
35 -11.8944 2.00000
36 -11.8877 2.00000
37 -11.4695 2.00000
38 -11.4053 2.00000
39 -11.3709 2.00000
40 -11.2097 2.00000
41 -11.1661 2.00000
42 -10.9794 2.00000
43 -10.9195 2.00000
44 -10.7835 2.00000
45 -10.6360 2.00000
46 -10.6007 2.00000
47 -10.3683 2.00000
48 -10.1479 2.00000
49 -10.0445 2.00000
50 -9.9552 2.00000
51 -9.9124 2.00000
52 -9.8059 2.00000
53 -9.4548 2.00000
54 -9.1415 2.00000
55 -8.9875 2.00000
56 -8.7562 2.00000
57 -8.5078 2.00000
58 -8.0160 2.00000
59 -7.9063 2.00000
60 -7.8751 2.00000
61 -7.6343 2.00000
62 -7.4497 2.00000
63 -7.3539 2.00000
64 -7.0690 2.00000
65 -6.9300 2.00000
66 -6.8893 2.00000
67 -6.8245 2.00000
68 -6.5144 2.00592
69 -6.2613 2.05243
70 -6.2057 1.94165
71 -4.7101 -0.00000
72 -3.6616 -0.00000
73 -3.6180 -0.00000
74 -1.9989 -0.00000
75 -1.8668 -0.00000
76 -1.3629 -0.00000
77 -1.3288 -0.00000
78 -1.1886 -0.00000
79 -1.0531 -0.00000
80 -0.8462 -0.00000
81 -0.7839 -0.00000
82 -0.7335 0.00000
83 -0.5686 0.00000
84 -0.2556 0.00000
85 -0.1973 0.00000
86 -0.1191 0.00000
87 -0.0769 0.00000
88 -0.0317 0.00000
89 0.0053 0.00000
90 0.0377 0.00000
91 0.0761 0.00000
92 0.0990 0.00000
93 0.1121 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.472 13.932 -0.003 0.001 -0.001 0.008 -0.002 0.003
13.932 18.535 -0.004 0.001 -0.001 0.011 -0.003 0.004
-0.003 -0.004 -4.599 0.001 0.004 9.014 -0.001 -0.008
0.001 0.001 0.001 -4.602 -0.002 -0.001 9.021 0.003
-0.001 -0.001 0.004 -0.002 -4.604 -0.008 0.003 9.020
0.008 0.011 9.014 -0.001 -0.008 -19.820 0.001 0.015
-0.002 -0.003 -0.001 9.021 0.003 0.001 -19.835 -0.002
0.003 0.004 -0.008 0.003 9.020 0.015 -0.002 -19.826
total augmentation occupancy for first ion, spin component: 1
6.609 -2.879 0.057 -0.138 -0.279 0.010 -0.033 -0.072
-2.879 1.415 0.017 0.078 0.201 -0.003 0.021 0.048
0.057 0.017 1.365 -0.115 0.041 0.117 -0.023 -0.004
-0.138 0.078 -0.115 1.147 0.230 -0.023 0.082 0.039
-0.279 0.201 0.041 0.230 1.620 -0.004 0.038 0.150
0.010 -0.003 0.117 -0.023 -0.004 0.011 -0.003 -0.002
-0.033 0.021 -0.023 0.082 0.038 -0.003 0.007 0.006
-0.072 0.048 -0.004 0.039 0.150 -0.002 0.006 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 9875.59952 11430.12167 100.68225 4502.54858 -3196.09127 706.87557
Hartree 10871.07205 12489.08865 2995.35989 4396.54049 -2429.68522 293.75577
E(xc) -548.89726 -549.60412 -557.59658 -0.70233 -3.68582 2.38430
Local -22264.17198-25469.94974 -4738.69748 -8938.76322 5565.81136 -964.15174
n-local -248.50470 -247.32743 -236.86400 3.43996 5.02288 -5.76383
augment 27.11748 29.09863 26.49619 1.99282 0.30445 -0.03589
Kinetic 2242.77704 2275.16010 2390.68975 35.47808 68.58731 -45.14715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -43.6079962 -42.0123704 -18.5301196 0.5343821 10.2636926 -12.0829817
in kB -1.0916835 -1.0517386 -0.4638834 0.0133777 0.2569415 -0.3024856
external PRESSURE = -0.8691018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+03 0.596E+02 0.229E+02 -.116E+03 -.565E+02 -.240E+02 -.293E+01 -.315E+01 -.444E-01 -.306E-04 -.120E-04 -.146E-04
0.127E+03 0.999E+01 0.466E+02 -.127E+03 -.931E+01 -.470E+02 -.423E+00 -.138E+01 0.233E+00 -.197E-03 -.981E-04 -.557E-04
-.278E+02 0.117E+03 -.488E+02 0.284E+02 -.117E+03 0.492E+02 -.124E+01 -.871E+00 -.168E+00 -.599E-04 -.226E-03 0.430E-04
0.199E+02 0.127E+03 -.374E+02 -.169E+02 -.126E+03 0.382E+02 -.206E+01 -.374E+01 0.542E+00 -.176E-05 -.512E-04 0.879E-05
-.135E+03 0.152E+03 -.991E+02 0.138E+03 -.153E+03 0.101E+03 -.252E+01 0.186E+01 -.159E+01 0.168E-03 -.114E-03 0.863E-04
-.611E+02 0.814E+02 -.436E+02 0.616E+02 -.821E+02 0.439E+02 0.380E+00 0.154E+01 -.124E+00 0.194E-03 0.121E-03 0.181E-04
0.104E+03 -.336E+02 0.476E+02 -.105E+03 0.338E+02 -.479E+02 0.130E+01 0.795E+00 0.160E-01 0.394E-04 0.202E-03 -.646E-04
0.194E+03 -.714E+02 0.103E+03 -.196E+03 0.730E+02 -.105E+03 0.259E+01 -.174E+01 0.173E+01 -.159E-03 0.835E-04 -.112E-03
0.907E+02 -.222E+02 0.400E+02 -.938E+02 0.208E+02 -.410E+02 0.193E+01 0.384E+01 -.194E+00 0.368E-04 0.393E-04 -.131E-04
-.472E+02 0.742E+02 -.400E+02 0.469E+02 -.775E+02 0.410E+02 0.298E+01 0.316E+01 0.154E+00 0.360E-04 0.455E-04 -.787E-05
-.269E+01 -.180E+02 -.704E+00 0.587E+01 0.226E+02 0.735E+00 -.418E+01 -.579E+01 0.606E-01 0.395E-04 0.553E-04 -.856E-05
0.158E+03 -.133E+03 0.331E+02 -.160E+03 0.134E+03 -.336E+02 0.257E+01 -.133E+01 0.644E+00 0.101E-03 0.474E-04 0.158E-06
0.134E+03 -.205E+03 0.301E+01 -.135E+03 0.207E+03 -.343E+01 0.104E+01 -.164E+01 0.535E+00 0.114E-03 0.220E-04 -.150E-04
0.117E+01 -.757E+02 -.747E+02 -.362E+01 0.721E+02 0.742E+02 0.338E+01 0.465E+01 0.566E+00 0.564E-04 0.627E-06 -.419E-04
-.185E+03 0.493E+02 -.900E+02 0.186E+03 -.495E+02 0.904E+02 -.180E+01 0.373E+00 -.450E+00 0.352E-04 0.110E-03 -.346E-04
-.155E+03 0.101E+03 -.513E+02 0.158E+03 -.103E+03 0.519E+02 -.212E+01 0.201E+01 -.605E+00 0.461E-04 0.117E-03 -.148E-04
-.661E+02 -.112E+03 -.129E+02 0.691E+02 0.112E+03 0.863E+01 -.357E+01 -.441E+00 0.510E+01 0.241E-04 -.373E-04 -.283E-04
0.696E+02 -.210E+03 0.728E+02 -.708E+02 0.211E+03 -.732E+02 0.962E+00 -.108E+01 0.667E+00 0.339E-04 -.536E-04 0.746E-05
-.167E+02 -.175E+03 0.188E+03 0.168E+02 0.176E+03 -.189E+03 -.843E-01 -.572E+00 0.122E+01 0.725E-05 -.451E-04 0.578E-04
-.170E+03 -.521E+02 0.191E+03 0.171E+03 0.523E+02 -.192E+03 -.679E+00 -.126E+00 0.785E+00 -.427E-04 -.354E-05 0.589E-04
-.232E+03 0.696E+02 0.592E+02 0.233E+03 -.700E+02 -.598E+02 -.980E+00 0.580E+00 0.551E+00 -.639E-04 0.171E-04 0.374E-04
-.185E+03 0.591E+02 -.687E+02 0.185E+03 -.598E+02 0.695E+02 -.899E+00 0.784E+00 -.608E+00 -.284E-04 0.700E-05 -.157E-04
0.199E+03 0.270E+03 -.242E+02 -.199E+03 -.270E+03 0.238E+02 0.153E+01 0.211E+01 0.210E+00 0.693E-04 0.693E-04 -.147E-04
-.195E+02 -.420E+02 -.365E+01 0.202E+02 0.434E+02 0.403E+01 -.119E+01 -.230E+01 -.566E+00 -.172E-04 -.378E-04 -.445E-05
-.378E+02 -.301E+03 -.271E+03 0.363E+02 0.328E+03 0.301E+03 0.112E+01 -.289E+02 -.313E+02 0.267E-04 -.118E-03 -.108E-03
0.419E+03 0.249E+01 0.168E+03 -.458E+03 0.823E+01 -.188E+03 0.440E+02 -.124E+02 0.224E+02 0.164E-03 0.484E-05 0.638E-04
-.149E+03 0.383E+03 -.188E+03 0.174E+03 -.415E+03 0.208E+03 -.285E+02 0.356E+02 -.227E+02 -.611E-04 0.148E-03 -.849E-04
0.320E+03 -.276E+03 0.199E+03 -.345E+03 0.308E+03 -.217E+03 0.280E+02 -.362E+02 0.208E+02 0.129E-03 -.198E-03 0.804E-04
-.366E+03 0.211E+03 -.192E+03 0.405E+03 -.224E+03 0.209E+03 -.441E+02 0.146E+02 -.191E+02 -.210E-03 0.566E-04 -.918E-04
-.670E+02 0.595E+02 -.438E+02 0.715E+02 -.626E+02 0.465E+02 -.444E+01 0.308E+01 -.262E+01 0.509E-04 -.407E-04 0.290E-04
0.783E+02 -.401E+02 0.471E+02 -.826E+02 0.430E+02 -.499E+02 0.429E+01 -.293E+01 0.285E+01 -.483E-04 0.256E-04 -.340E-04
0.752E+02 -.494E+02 0.205E+02 -.809E+02 0.498E+02 -.220E+02 0.570E+01 -.404E+00 0.163E+01 0.214E-04 0.152E-04 0.795E-07
0.529E+02 -.881E+02 0.582E+01 -.552E+02 0.932E+02 -.658E+01 0.235E+01 -.523E+01 0.682E+00 0.188E-04 -.765E-05 -.396E-05
-.869E+02 0.245E+02 -.339E+02 0.923E+02 -.251E+02 0.351E+02 -.567E+01 0.486E+00 -.992E+00 -.607E-05 0.179E-04 -.107E-04
-.689E+02 0.559E+02 -.165E+02 0.712E+02 -.610E+02 0.175E+02 -.233E+01 0.533E+01 -.986E+00 0.125E-04 0.249E-04 0.735E-07
0.545E+02 -.771E+02 0.132E+02 -.592E+02 0.805E+02 -.127E+02 0.464E+01 -.342E+01 -.374E+00 0.177E-04 -.213E-04 0.694E-06
0.700E+01 -.649E+02 0.705E+02 -.820E+01 0.687E+02 -.748E+02 0.113E+01 -.376E+01 0.425E+01 0.461E-05 -.207E-04 0.259E-04
-.846E+02 0.415E+02 0.137E+02 0.894E+02 -.449E+02 -.141E+02 -.470E+01 0.338E+01 0.373E+00 -.255E-04 0.106E-04 0.870E-05
-.602E+02 0.428E+02 -.513E+02 0.615E+02 -.466E+02 0.556E+02 -.116E+01 0.382E+01 -.419E+01 -.110E-04 0.115E-04 -.168E-04
0.683E+02 0.925E+02 -.111E+02 -.707E+02 -.958E+02 0.114E+02 0.367E+01 0.499E+01 -.652E+00 -.190E-04 -.286E-04 0.193E-05
-.601E+02 -.116E+02 0.739E+02 0.636E+02 0.119E+02 -.786E+02 -.346E+01 -.284E+00 0.462E+01 -.184E-04 -.164E-05 0.271E-04
-----------------------------------------------------------------------------------------------
0.543E+01 0.247E+02 0.166E+02 -.355E-13 -.121E-12 0.711E-13 -.545E+01 -.248E+02 -.166E+02 0.448E-03 0.136E-03 -.241E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.14965 5.47491 0.22868 -2.921976 -0.034830 -1.179487
20.38651 6.40419 0.38338 -0.949098 -0.697724 -0.191135
21.42602 5.70103 1.01815 -0.670215 -1.204020 0.214048
20.97115 4.25931 1.35502 0.972457 -2.666807 1.304767
22.66804 6.28782 1.27799 0.052137 0.236384 -0.141245
22.81857 7.62821 0.89040 0.881683 0.901797 0.199445
21.77023 8.35524 0.29094 0.446114 1.052909 -0.309102
20.53600 7.75084 39.98183 0.204569 -0.193935 0.218819
22.22769 9.82204 0.04093 -1.123341 2.461312 -1.151331
24.06224 8.53484 1.05935 2.738008 -0.187590 1.102077
24.53086 11.13193 0.54635 -0.996482 -1.237876 0.091206
23.97281 12.40014 0.29828 -0.157962 -0.153750 0.118071
24.76045 13.55023 0.41724 0.325795 0.039024 0.117692
26.12517 13.43911 0.72019 0.925016 1.019287 0.042296
26.69524 12.16913 0.90805 -0.224655 0.247972 -0.033571
25.90138 11.02178 0.83970 -0.018169 -0.247962 -0.017686
27.84936 14.74476 39.63842 -0.545688 -0.159701 0.838135
27.57071 15.65826 38.61495 -0.199583 -0.045464 0.298315
28.41038 15.73016 37.49549 0.072480 -0.099977 0.289076
29.53094 14.90495 37.40752 -0.042331 0.021605 -0.125166
29.80869 13.99662 38.42625 -0.112055 0.157613 0.047086
28.97081 13.91532 39.53984 -0.141402 0.065667 0.184644
19.54594 4.15593 0.87025 1.231558 1.729419 -0.191875
23.65313 9.90161 0.55432 -0.501586 -0.801598 -0.179715
26.96174 14.65493 0.82596 -0.308870 -1.606248 -1.955543
18.00422 5.77240 39.65547 5.061049 -1.626884 2.660854
21.68894 3.32617 1.94143 -3.448304 3.979708 -2.635033
21.51755 10.79489 39.50205 3.295405 -4.302741 2.460906
25.23278 8.18252 1.55493 -5.164854 1.656158 -2.216754
23.47304 5.73177 1.75209 0.110613 -0.047872 0.059261
19.74414 8.29229 39.45911 -0.003261 -0.015751 0.106200
22.92461 12.48392 0.00893 0.037096 0.007676 0.112571
24.31155 14.53738 0.28166 0.062894 -0.068472 -0.082716
27.76598 12.07735 1.09563 -0.174568 -0.071136 0.118663
26.34231 10.03664 1.01541 -0.063642 0.171219 0.006525
26.69515 16.30326 38.68315 -0.065927 0.016268 0.071174
28.19319 16.43920 36.69806 -0.073301 0.067072 -0.034204
30.68824 13.35977 38.35961 0.072391 -0.114464 0.029764
29.18192 13.19491 0.32544 0.126647 0.049664 0.095202
18.91180 3.29525 0.98172 1.228734 1.670938 -0.260789
30.18322 14.95932 36.53761 0.062623 0.033111 -0.081443
-----------------------------------------------------------------------------------
total drift: -0.025135 -0.032047 0.011746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -289.5876631204 eV
energy without entropy= -289.6142658186 energy(sigma->0) = -289.59653069
d Force = 0.5060728E+00[ 0.474E+00, 0.538E+00] d Energy = 0.5068891E+00-0.816E-03
d Force =-0.2657475E+02[-0.269E+02,-0.263E+02] d Ewald =-0.2657255E+02-0.220E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1363056E+00 (-0.2731819E+02)
number of electron 140.0000018 magnetization
augmentation part 5.8381503 magnetization
free energy = -0.289723962523E+03 energy without entropy= -0.289750220529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8115284E+00 (-0.1035471E+01)
number of electron 140.0000021 magnetization
augmentation part 5.8738870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
1.0339
free energy = -0.290535490955E+03 energy without entropy= -0.290558240004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1322889E+00 (-0.3637130E-01)
number of electron 140.0000021 magnetization
augmentation part 5.8497623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
1.0205 1.7490
free energy = -0.290403202054E+03 energy without entropy= -0.290421329864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.2660204E-01 (-0.1360265E-01)
number of electron 140.0000021 magnetization
augmentation part 5.8527966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.1477 1.0027 1.0027
free energy = -0.290376600011E+03 energy without entropy= -0.290390310528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8407569E-03 (-0.2473487E-02)
number of electron 140.0000021 magnetization
augmentation part 5.8446262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.2789 1.1838 1.1838 0.8835
free energy = -0.290377440768E+03 energy without entropy= -0.290390092693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2204398E-03 (-0.3369154E-03)
number of electron 140.0000021 magnetization
augmentation part 5.8434000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
2.2558 1.5470 0.9778 1.1152 1.1152
free energy = -0.290377661208E+03 energy without entropy= -0.290389995874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8342597E-03 (-0.6542242E-04)
number of electron 140.0000021 magnetization
augmentation part 5.8453907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.4184 2.1001 1.1813 1.1813 0.9104 0.9104
free energy = -0.290378495467E+03 energy without entropy= -0.290390614395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1094689E-02 (-0.2441578E-04)
number of electron 140.0000021 magnetization
augmentation part 5.8450559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
2.8512 2.1527 1.2456 1.1085 1.1085 0.9489 0.9489
free energy = -0.290379590156E+03 energy without entropy= -0.290391570340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1063539E-02 (-0.2121494E-04)
number of electron 140.0000021 magnetization
augmentation part 5.8449314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
3.1905 2.3684 1.4236 1.4236 1.0116 1.0116 0.8985 0.8985
free energy = -0.290380653695E+03 energy without entropy= -0.290392556113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1211842E-02 (-0.1181381E-04)
number of electron 140.0000021 magnetization
augmentation part 5.8450843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
3.9160 2.3797 1.5873 1.5873 0.9606 1.0114 1.0114 0.9693 0.9693
free energy = -0.290381865537E+03 energy without entropy= -0.290393715488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7104790E-03 (-0.7949366E-05)
number of electron 140.0000021 magnetization
augmentation part 5.8450654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
4.2827 2.3944 1.6568 1.6568 1.1116 1.1116 0.9431 0.9431 0.9609 0.7665
free energy = -0.290382576016E+03 energy without entropy= -0.290394398993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4642008E-03 (-0.2218344E-05)
number of electron 140.0000021 magnetization
augmentation part 5.8450533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
4.6325 2.4394 1.8057 1.8057 1.4817 0.9743 0.9743 1.0200 1.0200 0.9709
0.9709
free energy = -0.290383040216E+03 energy without entropy= -0.290394852748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4406845E-03 (-0.1439404E-05)
number of electron 140.0000021 magnetization
augmentation part 5.8450275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
5.8949 2.9896 2.2488 1.8289 1.2749 1.0948 1.0948 0.9677 0.9719 0.9719
0.9348 0.9348
free energy = -0.290383480901E+03 energy without entropy= -0.290395286913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3014261E-03 (-0.1013464E-05)
number of electron 140.0000021 magnetization
augmentation part 5.8450145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
6.4665 3.0201 2.3346 1.8547 1.5258 1.5258 1.0877 1.0877 0.9673 0.9673
0.9547 0.9421 0.9421
free energy = -0.290383782327E+03 energy without entropy= -0.290395583482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1788109E-03 (-0.4605068E-06)
number of electron 140.0000021 magnetization
augmentation part 5.8450088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
7.3097 3.4248 2.6255 2.1237 1.4663 1.4663 1.1467 1.1467 0.9630 0.9630
0.9801 0.9801 0.8814 0.9266
free energy = -0.290383961138E+03 energy without entropy= -0.290395760589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1027585E-03 (-0.2725608E-06)
number of electron 140.0000021 magnetization
augmentation part 5.8450020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
7.5984 4.0243 2.6593 2.1592 1.8192 1.3775 1.3775 0.9860 0.9860 1.0682
1.0682 0.9944 0.9172 0.9293 0.9293
free energy = -0.290384063897E+03 energy without entropy= -0.290395863302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5918859E-04 (-0.1223260E-06)
number of electron 140.0000021 magnetization
augmentation part 5.8449948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
8.0928 4.4841 2.7713 2.1837 1.6711 1.5017 1.5017 1.4299 1.0510 1.0510
0.9562 0.9562 1.0326 0.9543 0.9543 0.8056
free energy = -0.290384123085E+03 energy without entropy= -0.290395923614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3113117E-04 (-0.7768728E-07)
number of electron 140.0000021 magnetization
augmentation part 5.8449917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9841
8.3032 4.9004 2.8055 2.3123 1.7744 1.7744 1.4742 1.4742 1.1100 1.1100
0.9646 0.9646 0.9569 0.9569 0.9990 0.9990 0.8502
free energy = -0.290384154216E+03 energy without entropy= -0.290395955355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1444035E-04 (-0.2961411E-07)
number of electron 140.0000021 magnetization
augmentation part 5.8449937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
8.5976 5.3818 3.2753 2.5714 1.9947 1.5318 1.5318 1.4452 1.4452 1.1190
1.1190 0.9604 0.9604 0.9583 0.9583 1.0327 0.9069 0.8524
free energy = -0.290384168657E+03 energy without entropy= -0.290395969915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1362455E-04 (-0.2436474E-07)
number of electron 140.0000021 magnetization
augmentation part 5.8449972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
8.5896 5.7435 3.3954 2.6758 2.1677 1.5258 1.5258 1.6413 1.6413 1.1507
1.1507 0.9765 0.9765 1.0034 1.0034 0.9441 0.9441 0.9618 0.8237
free energy = -0.290384182281E+03 energy without entropy= -0.290395983662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4448181E-05 (-0.9014137E-08)
number of electron 140.0000021 magnetization
augmentation part 5.8449972 magnetization
free energy = -0.290384186729E+03 energy without entropy= -0.290395988260E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.5576 2 -60.3634 3 -60.3310 4 -62.5114 5 -60.1865
6 -60.3784 7 -60.4037 8 -60.2352 9 -62.5602 10 -62.5311
11 -60.3613 12 -59.2081 13 -59.1881 14 -60.4181 15 -59.1757
16 -59.1999 17 -60.3640 18 -59.0468 19 -59.0378 20 -58.9260
21 -59.0310 22 -59.0417 23 -74.9751 24 -75.2400 25 -81.2818
26 -81.6206 27 -81.5616 28 -81.6184 29 -81.5921 30 -43.0929
31 -43.0591 32 -42.3373 33 -42.3846 34 -42.4799 35 -42.3534
36 -42.3394 37 -42.2357 38 -42.2722 39 -42.4709 40 -44.3633
41 -42.2443
E-fermi : -5.6755 XC(G=0): -0.1250 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.0538 2.00000
2 -27.9819 2.00000
3 -27.9448 2.00000
4 -27.8763 2.00000
5 -26.2618 2.00000
6 -23.5867 2.00000
7 -23.2481 2.00000
8 -22.1472 2.00000
9 -21.4571 2.00000
10 -21.2142 2.00000
11 -19.9570 2.00000
12 -19.6681 2.00000
13 -18.8244 2.00000
14 -18.7857 2.00000
15 -18.6364 2.00000
16 -18.2104 2.00000
17 -17.0488 2.00000
18 -16.9792 2.00000
19 -16.0728 2.00000
20 -15.5490 2.00000
21 -15.5177 2.00000
22 -15.1141 2.00000
23 -14.8456 2.00000
24 -14.7485 2.00000
25 -14.6578 2.00000
26 -14.1508 2.00000
27 -13.4205 2.00000
28 -13.1982 2.00000
29 -12.7796 2.00000
30 -12.6774 2.00000
31 -12.2846 2.00000
32 -12.1282 2.00000
33 -12.0037 2.00000
34 -11.9300 2.00000
35 -11.7987 2.00000
36 -11.6618 2.00000
37 -11.5829 2.00000
38 -11.5779 2.00000
39 -11.4509 2.00000
40 -11.4251 2.00000
41 -11.3138 2.00000
42 -11.1463 2.00000
43 -10.9823 2.00000
44 -10.9427 2.00000
45 -10.8260 2.00000
46 -10.7733 2.00000
47 -10.7672 2.00000
48 -10.4916 2.00000
49 -10.2902 2.00000
50 -10.1425 2.00000
51 -9.8941 2.00000
52 -9.8412 2.00000
53 -9.4303 2.00000
54 -9.0458 2.00000
55 -8.9886 2.00000
56 -8.7960 2.00000
57 -8.4393 2.00000
58 -8.0264 2.00000
59 -7.7758 2.00000
60 -7.7395 2.00000
61 -7.5706 2.00000
62 -7.5135 2.00000
63 -7.2387 2.00000
64 -7.1002 2.00000
65 -6.9431 2.00000
66 -6.7929 2.00000
67 -6.6694 2.00000
68 -6.4926 2.00000
69 -6.2409 2.00047
70 -5.8436 1.99952
71 -3.9627 -0.00000
72 -3.0569 -0.00000
73 -2.6739 -0.00000
74 -1.7243 -0.00000
75 -1.6223 -0.00000
76 -1.3033 -0.00000
77 -1.2689 -0.00000
78 -0.8828 -0.00000
79 -0.6173 -0.00000
80 -0.4898 -0.00000
81 -0.3449 0.00000
82 -0.2273 0.00000
83 -0.2222 0.00000
84 -0.1432 0.00000
85 -0.1366 0.00000
86 -0.0553 0.00000
87 0.0061 0.00000
88 0.0140 0.00000
89 0.0516 0.00000
90 0.0760 0.00000
91 0.0977 0.00000
92 0.1064 0.00000
93 0.1133 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.471 13.931 -0.002 -0.002 -0.006 0.003 0.009 0.024
13.931 18.533 -0.002 -0.003 -0.008 0.004 0.011 0.032
-0.002 -0.002 -4.578 0.002 0.008 8.964 -0.004 -0.014
-0.002 -0.003 0.002 -4.585 -0.009 -0.004 8.976 0.014
-0.006 -0.008 0.008 -0.009 -4.595 -0.014 0.014 8.991
0.003 0.004 8.964 -0.004 -0.014 -19.703 0.005 0.025
0.009 0.011 -0.004 8.976 0.014 0.005 -19.726 -0.020
0.024 0.032 -0.014 0.014 8.991 0.025 -0.020 -19.744
total augmentation occupancy for first ion, spin component: 1
8.942 -4.274 0.263 -0.538 -1.084 0.046 -0.101 -0.207
-4.274 2.215 -0.118 0.323 0.687 -0.026 0.061 0.127
0.263 -0.118 1.436 -0.142 -0.049 0.126 -0.027 -0.019
-0.538 0.323 -0.142 1.300 0.348 -0.027 0.107 0.057
-1.084 0.687 -0.049 0.348 1.924 -0.018 0.057 0.199
0.046 -0.026 0.126 -0.027 -0.018 0.012 -0.004 -0.004
-0.101 0.061 -0.027 0.107 0.057 -0.004 0.010 0.010
-0.207 0.127 -0.019 0.057 0.199 -0.004 0.010 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 9987.47656 11498.98111 127.19351 4472.76555 -3245.64002 745.38780
Hartree 10948.07168 12579.91461 3034.90305 4435.77914 -2440.95528 286.46259
E(xc) -552.08821 -552.97467 -560.86632 -0.90899 -3.78297 2.48010
Local -22437.10964-25626.00888 -4804.38879 -8963.85521 5616.84796 -982.18725
n-local -256.09309 -252.70286 -242.15773 6.39506 6.61275 -8.06510
augment 27.69516 29.71337 27.54935 1.95622 0.50135 -0.18914
Kinetic 2260.43555 2295.24866 2405.39637 37.83639 68.10817 -43.94049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2121326 -26.4287898 -10.9706879 -10.0318420 1.6919625 -0.0514881
in kB -0.5059909 -0.6616189 -0.2746404 -0.2511373 0.0423566 -0.0012890
external PRESSURE = -0.4807501 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.781E+02 0.707E+02 0.333E+01 -.691E+02 -.698E+02 -.324E-01 -.247E+01 -.235E+01 -.168E+00 -.491E-04 -.354E-04 -.334E-05
0.122E+03 0.800E+01 0.459E+02 -.123E+03 -.793E+01 -.462E+02 0.545E+00 -.469E+00 0.333E+00 -.695E-04 -.330E-04 -.104E-04
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0.445E+02 0.969E+02 -.182E+02 -.469E+02 -.886E+02 0.145E+02 -.148E+01 -.295E+01 0.471E+00 -.237E-04 -.498E-04 0.114E-04
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0.104E+03 -.284E+02 0.471E+02 -.104E+03 0.289E+02 -.474E+02 0.813E+00 -.251E+00 0.202E+00 0.109E-04 0.649E-04 -.144E-04
0.191E+03 -.700E+02 0.101E+03 -.192E+03 0.711E+02 -.103E+03 0.207E+01 -.133E+01 0.134E+01 -.509E-04 0.410E-04 -.305E-04
0.674E+02 0.891E+01 0.226E+02 -.654E+02 -.172E+02 -.197E+02 0.128E+01 0.333E+01 -.353E+00 0.234E-04 0.235E-04 -.217E-05
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0.155E+03 -.134E+03 0.323E+02 -.157E+03 0.135E+03 -.326E+02 0.231E+01 -.120E+01 0.580E+00 -.633E-04 -.318E-04 -.980E-05
0.135E+03 -.202E+03 0.202E+01 -.135E+03 0.204E+03 -.249E+01 0.847E+00 -.144E+01 0.566E+00 -.271E-04 0.107E-04 -.469E-05
0.838E+01 -.683E+02 -.778E+02 -.119E+02 0.634E+02 0.773E+02 0.351E+01 0.478E+01 0.332E+00 0.230E-04 0.246E-04 -.380E-05
-.182E+03 0.509E+02 -.902E+02 0.183E+03 -.510E+02 0.906E+02 -.139E+01 0.234E+00 -.397E+00 0.218E-04 -.147E-04 0.836E-05
-.156E+03 0.985E+02 -.507E+02 0.157E+03 -.100E+03 0.510E+02 -.202E+01 0.187E+01 -.513E+00 -.956E-05 -.625E-04 0.126E-04
-.733E+02 -.116E+03 -.821E+01 0.767E+02 0.117E+03 0.332E+01 -.366E+01 -.555E+00 0.497E+01 0.150E-04 0.111E-05 -.333E-04
0.683E+02 -.210E+03 0.732E+02 -.694E+02 0.211E+03 -.734E+02 0.111E+01 -.103E+01 0.665E+00 0.351E-04 -.455E-04 0.665E-05
-.168E+02 -.176E+03 0.187E+03 0.168E+02 0.176E+03 -.188E+03 -.138E+00 -.473E+00 0.108E+01 0.616E-05 -.503E-04 0.529E-04
-.170E+03 -.518E+02 0.192E+03 0.171E+03 0.519E+02 -.192E+03 -.653E+00 -.126E+00 0.884E+00 -.462E-04 -.628E-05 0.533E-04
-.232E+03 0.691E+02 0.593E+02 0.233E+03 -.695E+02 -.597E+02 -.913E+00 0.526E+00 0.522E+00 -.556E-04 0.327E-04 0.339E-05
-.186E+03 0.580E+02 -.675E+02 0.187E+03 -.587E+02 0.683E+02 -.812E+00 0.837E+00 -.644E+00 -.267E-04 0.374E-04 -.341E-04
0.197E+03 0.267E+03 -.240E+02 -.197E+03 -.267E+03 0.237E+02 -.258E+00 -.391E+00 0.400E+00 0.130E-04 0.218E-04 -.269E-05
-.185E+02 -.396E+02 -.270E+01 0.183E+02 0.398E+02 0.299E+01 0.661E+00 0.478E+00 -.454E+00 -.248E-04 -.301E-04 -.527E-05
-.378E+02 -.304E+03 -.270E+03 0.362E+02 0.333E+03 0.301E+03 0.149E+01 -.297E+02 -.320E+02 0.323E-04 0.170E-04 -.797E-04
0.462E+03 -.686E+01 0.189E+03 -.518E+03 0.230E+02 -.218E+03 0.519E+02 -.158E+02 0.269E+02 0.906E-04 -.376E-05 0.438E-04
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0.345E+03 -.307E+03 0.216E+03 -.380E+03 0.352E+03 -.242E+03 0.337E+02 -.424E+02 0.246E+02 0.271E-04 -.617E-04 0.160E-04
-.403E+03 0.223E+03 -.208E+03 0.458E+03 -.242E+03 0.232E+03 -.519E+02 0.180E+02 -.226E+02 -.699E-04 0.615E-06 -.212E-04
-.669E+02 0.597E+02 -.439E+02 0.713E+02 -.628E+02 0.466E+02 -.437E+01 0.306E+01 -.260E+01 0.134E-04 -.798E-05 0.877E-05
0.783E+02 -.401E+02 0.471E+02 -.825E+02 0.430E+02 -.498E+02 0.421E+01 -.289E+01 0.280E+01 -.126E-04 0.975E-05 -.740E-05
0.757E+02 -.500E+02 0.208E+02 -.815E+02 0.505E+02 -.224E+02 0.573E+01 -.418E+00 0.164E+01 -.201E-04 -.621E-05 -.530E-05
0.532E+02 -.880E+02 0.588E+01 -.555E+02 0.931E+02 -.667E+01 0.237E+01 -.520E+01 0.692E+00 -.892E-05 0.610E-05 -.207E-05
-.868E+02 0.249E+02 -.342E+02 0.922E+02 -.255E+02 0.353E+02 -.561E+01 0.513E+00 -.996E+00 0.578E-05 -.444E-05 0.289E-05
-.696E+02 0.564E+02 -.170E+02 0.721E+02 -.618E+02 0.180E+02 -.237E+01 0.542E+01 -.100E+01 0.944E-06 -.210E-04 0.469E-05
0.545E+02 -.774E+02 0.133E+02 -.593E+02 0.809E+02 -.129E+02 0.467E+01 -.345E+01 -.371E+00 0.143E-04 -.179E-04 0.232E-05
0.697E+01 -.646E+02 0.703E+02 -.812E+01 0.682E+02 -.743E+02 0.112E+01 -.369E+01 0.417E+01 0.305E-05 -.188E-04 0.204E-04
-.843E+02 0.413E+02 0.137E+02 0.889E+02 -.447E+02 -.141E+02 -.463E+01 0.334E+01 0.368E+00 -.212E-04 0.121E-04 0.257E-05
-.606E+02 0.429E+02 -.513E+02 0.619E+02 -.467E+02 0.556E+02 -.117E+01 0.384E+01 -.420E+01 -.882E-05 0.106E-04 -.106E-04
0.685E+02 0.927E+02 -.110E+02 -.706E+02 -.956E+02 0.113E+02 0.349E+01 0.475E+01 -.617E+00 0.219E-04 0.299E-04 -.380E-05
-.601E+02 -.116E+02 0.738E+02 0.636E+02 0.119E+02 -.785E+02 -.347E+01 -.281E+00 0.461E+01 -.170E-04 -.225E-05 0.223E-04
-----------------------------------------------------------------------------------------------
0.408E+01 0.241E+02 0.173E+02 -.156E-12 0.103E-12 0.185E-12 -.405E+01 -.241E+02 -.173E+02 -.251E-03 -.201E-03 0.157E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.09315 5.47531 0.20570 6.539369 -1.425924 3.125279
20.37152 6.39427 0.38005 -0.244959 -0.401229 -0.000233
21.41473 5.68138 1.02147 -0.003952 -0.173670 0.070521
20.99146 4.20809 1.38066 -3.875496 5.357113 -3.287396
22.67185 6.29091 1.27713 -0.677830 0.259782 -0.373321
22.83252 7.64131 0.89360 0.229673 0.487778 0.055763
21.77616 8.37167 0.28603 0.347241 0.289933 -0.083416
20.53776 7.74859 39.98431 0.438078 -0.248837 0.308109
22.20603 9.86903 0.01922 3.313227 -4.962021 2.565907
24.11467 8.53065 1.08011 -5.833777 1.559059 -2.344895
24.51635 11.11489 0.54741 -0.554742 -0.916705 0.120488
23.96892 12.39859 0.29924 0.323402 -0.342484 0.283686
24.76469 13.55152 0.41866 0.420275 -0.119063 0.095347
26.13995 13.45520 0.72165 0.005479 -0.057946 -0.219980
26.69194 12.17319 0.90746 -0.132346 0.138274 0.017609
25.90353 11.01651 0.83995 -0.693357 0.261015 -0.159411
27.84029 14.74266 39.65280 -0.247281 -0.152903 0.069993
27.56756 15.65881 38.61773 -0.023190 -0.242163 0.420485
28.41178 15.72800 37.50001 -0.175009 0.193702 0.147814
29.53023 14.90559 37.40539 0.052271 -0.086181 -0.030049
29.80672 13.99891 38.42708 0.019346 0.031274 0.093983
28.96972 13.91553 39.54207 -0.181042 0.134511 0.159109
19.56820 4.18692 0.86687 -0.409156 -0.514473 0.044080
23.64256 9.88543 0.55191 0.523088 0.658463 -0.162535
26.95785 14.63185 0.79800 -0.040012 -0.710509 -1.262413
18.08475 5.74872 39.69690 -3.707727 0.337109 -1.575172
21.63614 3.39035 1.90011 1.694281 -3.175726 1.736860
21.56753 10.72716 39.54002 -1.352652 2.508322 -1.210495
25.15196 8.20703 1.52058 2.885044 -0.494526 1.101820
23.47446 5.73107 1.75290 0.116959 -0.027396 0.051688
19.74387 8.29224 39.46033 0.047635 -0.051569 0.138442
22.92553 12.48359 0.01050 -0.084592 0.120960 0.091806
24.31242 14.53640 0.28064 0.043579 -0.038498 -0.093917
27.76386 12.07643 1.09724 -0.201808 -0.076680 0.104649
26.34070 10.03956 1.01537 0.143118 -0.024980 0.039746
26.69460 16.30326 38.68413 -0.139970 0.063161 0.056396
28.19210 16.44060 36.69694 -0.036464 -0.069582 0.132417
30.68972 13.35790 38.35993 -0.067390 -0.013116 0.045410
29.18351 13.19571 0.32663 0.127014 0.014690 0.099699
18.92694 3.31580 0.97851 1.371521 1.877098 -0.291765
30.18411 14.95974 36.53656 0.042148 0.033939 -0.082109
-----------------------------------------------------------------------------------
total drift: 0.038854 -0.010472 0.004669
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -290.3841867294 eV
energy without entropy= -290.3959882596 energy(sigma->0) = -290.38812057
d Force = 0.2853527E+00[-0.278E+01, 0.335E+01] d Energy = 0.7965236E+00-0.511E+00
d Force =-0.2082558E+03[-0.227E+03,-0.190E+03] d Ewald =-0.2072496E+03-0.101E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2872613E+00 (-0.5746496E+01)
number of electron 140.0000050 magnetization
augmentation part 5.7459999 magnetization
free energy = -0.290671443620E+03 energy without entropy= -0.290683541474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.1398742E+00 (-0.2301674E+00)
number of electron 140.0000049 magnetization
augmentation part 5.7417912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
1.0488
free energy = -0.290811317842E+03 energy without entropy= -0.290823988615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3245754E-01 (-0.7388533E-02)
number of electron 140.0000049 magnetization
augmentation part 5.7291482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
0.8970 1.9625
free energy = -0.290778860306E+03 energy without entropy= -0.290792127056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8730683E-03 (-0.4822996E-02)
number of electron 140.0000049 magnetization
augmentation part 5.7295875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.2140 0.9902 0.9902
free energy = -0.290777987237E+03 energy without entropy= -0.290791867158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4649476E-03 (-0.5795049E-03)
number of electron 140.0000049 magnetization
augmentation part 5.7347087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
2.3208 0.9806 1.1442 1.1442
free energy = -0.290778452185E+03 energy without entropy= -0.290792611575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5666372E-03 (-0.8082197E-04)
number of electron 140.0000049 magnetization
augmentation part 5.7337925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
2.3765 1.6676 1.0791 1.0145 1.0145
free energy = -0.290779018822E+03 energy without entropy= -0.290793336274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5427952E-03 (-0.1335467E-04)
number of electron 140.0000049 magnetization
augmentation part 5.7339608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
2.5635 1.9058 1.4017 0.9453 1.0426 1.0426
free energy = -0.290779561617E+03 energy without entropy= -0.290794041436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4425194E-03 (-0.5921486E-05)
number of electron 140.0000049 magnetization
augmentation part 5.7338883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
2.6017 2.3596 1.3153 1.3153 0.9549 0.9549 0.8450
free energy = -0.290780004137E+03 energy without entropy= -0.290794673911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2933853E-03 (-0.3334286E-05)
number of electron 140.0000049 magnetization
augmentation part 5.7337530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
3.1033 2.2968 1.5127 1.5127 0.9976 0.9976 0.9023 1.0553
free energy = -0.290780297522E+03 energy without entropy= -0.290795122728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3257591E-03 (-0.3246973E-05)
number of electron 140.0000049 magnetization
augmentation part 5.7337924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
3.8802 2.5078 1.6789 1.6789 0.8763 1.0166 1.0166 0.9554 0.9554
free energy = -0.290780623281E+03 energy without entropy= -0.290795646782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1997456E-03 (-0.2751208E-05)
number of electron 140.0000049 magnetization
augmentation part 5.7337183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6721
4.6646 2.5221 1.9044 1.3206 1.3206 1.2769 1.0016 1.0016 0.9115 0.7970
free energy = -0.290780823027E+03 energy without entropy= -0.290796025958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1168824E-03 (-0.1407453E-05)
number of electron 140.0000049 magnetization
augmentation part 5.7336801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7772
5.7528 2.6380 2.3670 1.5458 1.5458 0.9835 0.8643 0.9674 0.9674 0.9585
0.9585
free energy = -0.290780939909E+03 energy without entropy= -0.290796289765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6840715E-04 (-0.9276981E-06)
number of electron 140.0000049 magnetization
augmentation part 5.7337202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
6.7186 2.7409 2.3000 1.7853 1.0807 1.0807 1.3404 0.9660 0.9660 1.0169
0.8589 0.7650
free energy = -0.290781008316E+03 energy without entropy= -0.290796473295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3165518E-04 (-0.4200956E-06)
number of electron 140.0000049 magnetization
augmentation part 5.7337265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7620
7.0445 2.7917 2.2498 1.9509 1.1529 1.1529 1.2182 1.0652 0.9620 0.9620
0.8891 0.7332 0.7332
free energy = -0.290781039971E+03 energy without entropy= -0.290796574445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2356535E-04 (-0.1893259E-06)
number of electron 140.0000049 magnetization
augmentation part 5.7337227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
9.5099 3.5514 2.5993 2.0926 1.7424 1.0628 1.0628 1.2333 0.9725 0.9725
1.0414 0.8728 0.8618 0.8618
free energy = -0.290781063537E+03 energy without entropy= -0.290796652274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3012358E-04 (-0.3296427E-06)
number of electron 140.0000049 magnetization
augmentation part 5.7337178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9626
9.7827 3.6162 2.6088 2.0632 1.6910 1.0745 1.0745 1.2502 1.1175 0.9737
0.9737 0.8742 0.8172 0.8172 0.7050
free energy = -0.290781093660E+03 energy without entropy= -0.290796811220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3916575E-05 (-0.2829916E-06)
number of electron 140.0000049 magnetization
augmentation part 5.7337178 magnetization
free energy = -0.290781097577E+03 energy without entropy= -0.290796841011E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.6347 2 -60.6171 3 -60.5818 4 -62.5910 5 -60.3800
6 -60.6219 7 -60.6469 8 -60.4331 9 -62.6426 10 -62.6146
11 -60.5236 12 -59.3195 13 -59.2852 14 -60.5023 15 -59.2757
16 -59.3111 17 -60.3430 18 -59.0516 19 -59.0362 20 -58.9175
21 -59.0308 22 -59.0506 23 -75.3303 24 -75.6074 25 -81.2282
26 -81.3213 27 -81.2729 28 -81.3479 29 -81.3249 30 -43.2272
31 -43.2067 32 -42.3819 33 -42.4707 34 -42.5757 35 -42.3789
36 -42.3394 37 -42.2690 38 -42.2986 39 -42.4888 40 -44.7125
41 -42.2359
E-fermi : -5.8502 XC(G=0): -0.1298 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.0841 2.00000
2 -27.0771 2.00000
3 -26.9121 2.00000
4 -26.8958 2.00000
5 -26.0481 2.00000
6 -23.8076 2.00000
7 -23.4721 2.00000
8 -22.4380 2.00000
9 -21.5658 2.00000
10 -21.3103 2.00000
11 -20.2379 2.00000
12 -19.9197 2.00000
13 -18.9305 2.00000
14 -18.8882 2.00000
15 -18.6631 2.00000
16 -18.3144 2.00000
17 -17.2997 2.00000
18 -17.2441 2.00000
19 -16.2831 2.00000
20 -15.6425 2.00000
21 -15.6167 2.00000
22 -15.1421 2.00000
23 -15.0796 2.00000
24 -14.8318 2.00000
25 -14.7627 2.00000
26 -14.3210 2.00000
27 -13.3899 2.00000
28 -13.1637 2.00000
29 -12.9032 2.00000
30 -12.8500 2.00000
31 -12.3057 2.00000
32 -12.0485 2.00000
33 -11.9391 2.00000
34 -11.8614 2.00000
35 -11.8070 2.00000
36 -11.6751 2.00000
37 -11.5614 2.00000
38 -11.4803 2.00000
39 -11.3684 2.00000
40 -11.3075 2.00000
41 -11.2450 2.00000
42 -11.1752 2.00000
43 -10.8511 2.00000
44 -10.7752 2.00000
45 -10.7233 2.00000
46 -10.5453 2.00000
47 -10.4390 2.00000
48 -10.3763 2.00000
49 -10.3364 2.00000
50 -10.1131 2.00000
51 -9.9569 2.00000
52 -9.8964 2.00000
53 -9.4465 2.00000
54 -9.0774 2.00000
55 -9.0025 2.00000
56 -8.7883 2.00000
57 -8.4834 2.00000
58 -8.0366 2.00000
59 -7.8605 2.00000
60 -7.7057 2.00000
61 -7.6375 2.00000
62 -7.5000 2.00000
63 -7.4586 2.00000
64 -7.0802 2.00000
65 -6.9591 2.00000
66 -6.8455 2.00000
67 -6.7592 2.00000
68 -6.5204 2.00002
69 -6.2580 2.01408
70 -6.0125 1.98590
71 -4.3170 -0.00000
72 -3.3255 -0.00000
73 -3.1406 -0.00000
74 -1.7952 -0.00000
75 -1.7576 -0.00000
76 -1.3350 -0.00000
77 -1.3065 -0.00000
78 -0.9566 -0.00000
79 -0.7834 -0.00000
80 -0.6624 -0.00000
81 -0.5410 -0.00000
82 -0.5281 -0.00000
83 -0.4652 0.00000
84 -0.2383 0.00000
85 -0.1661 0.00000
86 -0.0689 0.00000
87 -0.0202 0.00000
88 -0.0084 0.00000
89 0.0049 0.00000
90 0.0666 0.00000
91 0.0843 0.00000
92 0.0985 0.00000
93 0.1052 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.469 13.928 -0.002 -0.000 -0.003 0.006 0.003 0.012
13.928 18.530 -0.003 -0.001 -0.004 0.008 0.004 0.016
-0.002 -0.003 -4.588 0.001 0.006 8.988 -0.002 -0.010
-0.000 -0.001 0.001 -4.593 -0.005 -0.002 8.998 0.008
-0.003 -0.004 0.006 -0.005 -4.598 -0.010 0.008 9.003
0.006 0.008 8.988 -0.002 -0.010 -19.760 0.002 0.019
0.003 0.004 -0.002 8.998 0.008 0.002 -19.780 -0.010
0.012 0.016 -0.010 0.008 9.003 0.019 -0.010 -19.781
total augmentation occupancy for first ion, spin component: 1
7.692 -3.530 0.151 -0.328 -0.662 0.027 -0.067 -0.139
-3.530 1.790 -0.045 0.195 0.432 -0.014 0.041 0.087
0.151 -0.045 1.397 -0.129 -0.005 0.121 -0.025 -0.012
-0.328 0.195 -0.129 1.221 0.291 -0.025 0.094 0.049
-0.662 0.432 -0.005 0.291 1.773 -0.012 0.049 0.176
0.027 -0.014 0.121 -0.025 -0.012 0.012 -0.004 -0.003
-0.067 0.041 -0.025 0.094 0.049 -0.004 0.009 0.008
-0.139 0.087 -0.012 0.049 0.176 -0.003 0.008 0.021
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 9934.26224 11466.40771 114.45616 4487.54237 -3222.19047 726.67878
Hartree 10912.31367 12537.59959 3015.93234 4417.44033 -2435.95451 290.22957
E(xc) -550.48740 -551.29649 -559.23487 -0.82076 -3.74269 2.44172
Local -22357.31677-25553.56940 -4773.11531 -8951.83370 5593.83645 -974.57646
n-local -252.56427 -250.20177 -239.67028 5.02525 5.90816 -7.02808
augment 27.56523 29.49396 27.07796 1.87304 0.33811 -0.01042
Kinetic 2251.06812 2285.04263 2397.81650 37.10395 68.50339 -44.79407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -33.7593275 -35.1238985 -15.3376443 -3.6695150 6.6984376 -7.0589611
in kB -0.8451317 -0.8792924 -0.3839629 -0.0918627 0.1676888 -0.1767142
external PRESSURE = -0.7027957 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.966E+02 0.651E+02 0.129E+02 -.927E+02 -.629E+02 -.121E+02 -.278E+01 -.271E+01 -.153E+00 0.562E-05 0.579E-04 -.189E-04
0.124E+03 0.901E+01 0.462E+02 -.125E+03 -.865E+01 -.465E+02 0.675E-01 -.913E+00 0.282E+00 -.278E-03 0.309E-04 -.105E-03
-.288E+02 0.114E+03 -.483E+02 0.293E+02 -.114E+03 0.487E+02 -.812E+00 -.207E+00 -.265E+00 0.452E-04 -.227E-03 0.938E-04
0.323E+02 0.111E+03 -.276E+02 -.316E+02 -.107E+03 0.264E+02 -.171E+01 -.340E+01 0.551E+00 0.264E-04 0.259E-04 -.446E-05
-.133E+03 0.151E+03 -.979E+02 0.135E+03 -.153E+03 0.990E+02 -.233E+01 0.165E+01 -.142E+01 0.461E-03 0.436E-04 0.162E-03
-.582E+02 0.823E+02 -.434E+02 0.588E+02 -.827E+02 0.437E+02 -.184E-01 0.108E+01 -.154E+00 0.508E-03 0.455E-03 0.743E-04
0.104E+03 -.308E+02 0.473E+02 -.104E+03 0.312E+02 -.476E+02 0.104E+01 0.253E+00 0.113E+00 0.201E-03 0.629E-03 -.897E-04
0.192E+03 -.706E+02 0.102E+03 -.194E+03 0.719E+02 -.104E+03 0.232E+01 -.153E+01 0.153E+01 -.140E-03 0.406E-03 -.156E-03
0.789E+02 -.602E+01 0.311E+02 -.797E+02 0.164E+01 -.303E+02 0.154E+01 0.364E+01 -.320E+00 0.141E-03 0.113E-03 0.777E-04
-.278E+02 0.681E+02 -.323E+02 0.239E+02 -.703E+02 0.317E+02 0.294E+01 0.272E+01 0.236E+00 0.718E-05 0.205E-03 0.379E-04
-.477E+01 -.209E+02 -.120E+01 0.785E+01 0.252E+02 0.126E+01 -.382E+01 -.534E+01 0.592E-01 -.488E-03 -.454E-03 0.251E-03
0.156E+03 -.134E+03 0.326E+02 -.158E+03 0.135E+03 -.330E+02 0.243E+01 -.127E+01 0.615E+00 -.595E-03 -.730E-03 0.281E-03
0.134E+03 -.203E+03 0.246E+01 -.135E+03 0.205E+03 -.292E+01 0.925E+00 -.154E+01 0.556E+00 -.109E-02 -.103E-02 0.460E-03
0.506E+01 -.717E+02 -.763E+02 -.807E+01 0.674E+02 0.758E+02 0.345E+01 0.472E+01 0.416E+00 -.171E-02 -.155E-02 0.860E-03
-.183E+03 0.502E+02 -.901E+02 0.184E+03 -.503E+02 0.905E+02 -.157E+01 0.291E+00 -.430E+00 -.139E-02 -.116E-02 0.761E-03
-.156E+03 0.997E+02 -.510E+02 0.157E+03 -.102E+03 0.514E+02 -.207E+01 0.193E+01 -.559E+00 -.910E-03 -.694E-03 0.391E-03
-.700E+02 -.114E+03 -.103E+02 0.732E+02 0.115E+03 0.574E+01 -.361E+01 -.513E+00 0.499E+01 -.151E-02 -.707E-03 0.149E-02
0.689E+02 -.210E+03 0.730E+02 -.700E+02 0.211E+03 -.733E+02 0.106E+01 -.104E+01 0.655E+00 -.996E-03 -.161E-03 0.667E-03
-.168E+02 -.176E+03 0.188E+03 0.168E+02 0.176E+03 -.189E+03 -.106E+00 -.516E+00 0.114E+01 -.726E-03 0.166E-03 0.178E-03
-.170E+03 -.520E+02 0.191E+03 0.171E+03 0.520E+02 -.192E+03 -.666E+00 -.125E+00 0.842E+00 -.124E-03 -.183E-03 -.322E-06
-.232E+03 0.693E+02 0.593E+02 0.233E+03 -.698E+02 -.597E+02 -.946E+00 0.555E+00 0.530E+00 -.193E-03 -.682E-03 0.659E-03
-.185E+03 0.585E+02 -.680E+02 0.186E+03 -.592E+02 0.688E+02 -.844E+00 0.812E+00 -.644E+00 -.773E-03 -.819E-03 0.979E-03
0.198E+03 0.268E+03 -.241E+02 -.198E+03 -.269E+03 0.237E+02 0.583E+00 0.784E+00 0.311E+00 0.716E-04 0.130E-03 -.337E-04
-.189E+02 -.406E+02 -.313E+01 0.192E+02 0.414E+02 0.346E+01 -.211E+00 -.828E+00 -.504E+00 -.283E-03 -.257E-03 0.122E-03
-.377E+02 -.303E+03 -.271E+03 0.363E+02 0.331E+03 0.301E+03 0.130E+01 -.294E+02 -.318E+02 -.196E-02 -.131E-02 0.183E-02
0.442E+03 -.223E+01 0.179E+03 -.488E+03 0.155E+02 -.203E+03 0.483E+02 -.141E+02 0.248E+02 0.288E-03 0.162E-04 0.128E-03
-.162E+03 0.401E+03 -.199E+03 0.192E+03 -.439E+03 0.223E+03 -.318E+02 0.388E+02 -.250E+02 -.998E-04 0.282E-03 -.129E-03
0.333E+03 -.292E+03 0.208E+03 -.363E+03 0.330E+03 -.230E+03 0.310E+02 -.396E+02 0.228E+02 0.301E-03 -.523E-03 0.363E-03
-.385E+03 0.217E+03 -.200E+03 0.432E+03 -.233E+03 0.221E+03 -.484E+02 0.164E+02 -.210E+02 -.708E-03 0.150E-03 -.108E-03
-.669E+02 0.596E+02 -.439E+02 0.714E+02 -.627E+02 0.465E+02 -.441E+01 0.307E+01 -.261E+01 0.697E-04 0.191E-04 0.232E-04
0.783E+02 -.401E+02 0.471E+02 -.825E+02 0.430E+02 -.498E+02 0.424E+01 -.291E+01 0.282E+01 -.275E-05 0.614E-04 -.701E-05
0.755E+02 -.497E+02 0.207E+02 -.812E+02 0.502E+02 -.222E+02 0.572E+01 -.411E+00 0.163E+01 -.726E-04 -.139E-03 0.636E-04
0.531E+02 -.880E+02 0.585E+01 -.554E+02 0.932E+02 -.663E+01 0.236E+01 -.522E+01 0.687E+00 -.272E-03 -.289E-03 0.145E-03
-.868E+02 0.247E+02 -.341E+02 0.923E+02 -.253E+02 0.352E+02 -.564E+01 0.500E+00 -.994E+00 -.429E-03 -.347E-03 0.249E-03
-.693E+02 0.561E+02 -.168E+02 0.717E+02 -.615E+02 0.178E+02 -.235E+01 0.538E+01 -.994E+00 -.208E-03 -.965E-04 0.863E-04
0.545E+02 -.772E+02 0.132E+02 -.592E+02 0.807E+02 -.128E+02 0.466E+01 -.344E+01 -.373E+00 -.409E-03 0.607E-04 0.171E-03
0.698E+01 -.647E+02 0.704E+02 -.816E+01 0.684E+02 -.745E+02 0.113E+01 -.372E+01 0.421E+01 -.172E-03 0.196E-03 -.185E-03
-.845E+02 0.414E+02 0.137E+02 0.891E+02 -.448E+02 -.141E+02 -.466E+01 0.336E+01 0.370E+00 0.180E-03 -.286E-03 0.853E-04
-.604E+02 0.428E+02 -.513E+02 0.617E+02 -.467E+02 0.556E+02 -.117E+01 0.383E+01 -.419E+01 -.206E-03 -.345E-03 0.377E-03
0.684E+02 0.926E+02 -.110E+02 -.706E+02 -.957E+02 0.114E+02 0.357E+01 0.486E+01 -.633E+00 0.131E-04 0.233E-04 -.560E-05
-.601E+02 -.116E+02 0.739E+02 0.636E+02 0.119E+02 -.785E+02 -.347E+01 -.282E+00 0.461E+01 0.172E-03 -.174E-04 -.264E-03
-----------------------------------------------------------------------------------------------
0.473E+01 0.245E+02 0.172E+02 0.711E-13 -.149E-12 0.000E+00 -.470E+01 -.245E+02 -.172E+02 -.132E-01 -.893E-02 0.997E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.11877 5.47513 0.21612 1.104750 -0.485959 0.595712
20.37832 6.39877 0.38156 -0.566228 -0.554823 -0.081289
21.41985 5.69029 1.01996 -0.309267 -0.647274 0.136029
20.98225 4.23131 1.36904 -0.963234 0.806314 -0.627270
22.67012 6.28951 1.27752 -0.358363 0.244864 -0.271266
22.82619 7.63537 0.89215 0.524858 0.684310 0.119149
21.77347 8.36422 0.28825 0.401941 0.638906 -0.182753
20.53696 7.74961 39.98318 0.330526 -0.224718 0.267899
22.21585 9.84773 0.02906 0.674461 -0.730437 0.402349
24.09090 8.53255 1.07070 -0.918759 0.458535 -0.350337
24.52293 11.12261 0.54693 -0.738826 -1.053532 0.110603
23.97068 12.39929 0.29880 0.101797 -0.258425 0.211289
24.76277 13.55093 0.41802 0.382481 -0.053532 0.096937
26.13325 13.44790 0.72099 0.437988 0.458233 -0.118250
26.69343 12.17135 0.90773 -0.175660 0.189584 -0.004190
25.90256 11.01890 0.83984 -0.396440 0.024900 -0.095637
27.84441 14.74361 39.64628 -0.426877 -0.161738 0.438599
27.56899 15.65856 38.61647 -0.105008 -0.159147 0.358978
28.41114 15.72898 37.49796 -0.069476 0.069548 0.212617
29.53055 14.90530 37.40636 0.016238 -0.043289 -0.073575
29.80761 13.99787 38.42671 -0.036429 0.087562 0.072104
28.97022 13.91544 39.54106 -0.154961 0.099920 0.169438
19.55811 4.17287 0.86840 0.338063 0.507363 -0.063355
23.64735 9.89276 0.55300 0.044776 -0.023840 -0.170164
26.95961 14.64231 0.81068 -0.147052 -1.128239 -1.565189
18.04824 5.75946 39.67811 1.464667 -0.874196 0.943267
21.66008 3.36125 1.91885 -1.383052 1.019756 -0.852791
21.54487 10.75787 39.52280 1.424177 -1.466417 0.952456
25.18860 8.19592 1.53615 -1.845754 0.810431 -0.859189
23.47382 5.73139 1.75253 0.113034 -0.036260 0.054873
19.74399 8.29226 39.45977 0.025692 -0.036330 0.125157
22.92511 12.48374 0.00979 -0.028091 0.068399 0.103622
24.31203 14.53684 0.28110 0.052525 -0.052686 -0.088906
27.76482 12.07684 1.09651 -0.189992 -0.074748 0.111730
26.34143 10.03824 1.01539 0.047434 0.066522 0.024224
26.69485 16.30326 38.68369 -0.106273 0.040376 0.063795
28.19260 16.43997 36.69745 -0.052029 -0.008369 0.058128
30.68905 13.35875 38.35979 -0.004989 -0.058892 0.038224
29.18279 13.19535 0.32609 0.125464 0.030488 0.097645
18.92008 3.30648 0.97996 1.315091 1.794168 -0.279085
30.18370 14.95955 36.53704 0.050794 0.032674 -0.081579
-----------------------------------------------------------------------------------
total drift: 0.013850 -0.008950 -0.006507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -290.7810975770 eV
energy without entropy= -290.7968410112 energy(sigma->0) = -290.78634539
d Force = 0.4562281E+00[-0.346E+00, 0.126E+01] d Energy = 0.3969108E+00 0.593E-01
d Force = 0.9863175E+02[ 0.945E+02, 0.103E+03] d Ewald = 0.9852552E+02 0.106E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3880884E-01 (-0.2638132E+00)
number of electron 140.0000048 magnetization
augmentation part 5.7537226 magnetization
free energy = -0.290819902505E+03 energy without entropy= -0.290835205521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6104254E-02 (-0.9704720E-02)
number of electron 140.0000048 magnetization
augmentation part 5.7560667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
1.1234
free energy = -0.290826006758E+03 energy without entropy= -0.290840820777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1111437E-02 (-0.3189475E-03)
number of electron 140.0000048 magnetization
augmentation part 5.7570752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
0.9769 1.9688
free energy = -0.290824895321E+03 energy without entropy= -0.290839322186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1245218E-04 (-0.1810897E-03)
number of electron 140.0000048 magnetization
augmentation part 5.7569079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.1915 1.0973 1.0973
free energy = -0.290824907773E+03 energy without entropy= -0.290838993033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1184431E-04 (-0.2532972E-04)
number of electron 140.0000048 magnetization
augmentation part 5.7561378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.3017 0.9493 1.2166 1.2166
free energy = -0.290824919618E+03 energy without entropy= -0.290838868657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2015949E-04 (-0.2885572E-05)
number of electron 140.0000048 magnetization
augmentation part 5.7563479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
2.3935 1.0243 1.0243 1.3370 1.3370
free energy = -0.290824939777E+03 energy without entropy= -0.290838812586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2966489E-04 (-0.3943804E-06)
number of electron 140.0000048 magnetization
augmentation part 5.7563006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.5193 2.2285 0.9851 0.9851 1.2259 1.2259
free energy = -0.290824969442E+03 energy without entropy= -0.290838764939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.4246456E-04 (-0.6289217E-06)
number of electron 140.0000048 magnetization
augmentation part 5.7563180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
2.9857 2.3685 1.3470 1.3470 0.9130 0.9649 0.9649
free energy = -0.290825011906E+03 energy without entropy= -0.290838704742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3585004E-04 (-0.7336005E-06)
number of electron 140.0000048 magnetization
augmentation part 5.7563572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
3.3445 2.3354 1.4222 1.4222 0.9363 0.9363 0.9481 0.9481
free energy = -0.290825047757E+03 energy without entropy= -0.290838663718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2707422E-04 (-0.4062244E-06)
number of electron 140.0000048 magnetization
augmentation part 5.7563549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
4.2301 2.4021 1.4627 1.4627 1.2711 1.2711 0.9038 1.0025 1.0025
free energy = -0.290825074831E+03 energy without entropy= -0.290838645134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2678335E-04 (-0.3057013E-06)
number of electron 140.0000048 magnetization
augmentation part 5.7563526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
5.5824 2.5736 1.9848 1.3698 1.3698 1.0757 1.0757 1.0061 1.0061 0.8913
free energy = -0.290825101614E+03 energy without entropy= -0.290838626109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2071941E-04 (-0.1923585E-06)
number of electron 140.0000048 magnetization
augmentation part 5.7563464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8294
6.1520 2.6699 1.9765 1.9765 1.1960 1.1960 1.0559 1.0559 0.9973 0.9237
0.9237
free energy = -0.290825122334E+03 energy without entropy= -0.290838618013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1226887E-04 (-0.1174474E-06)
number of electron 140.0000048 magnetization
augmentation part 5.7563469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
6.6812 2.7553 2.2421 2.2421 1.1173 1.1173 1.1544 1.1544 1.0136 0.8585
0.8187 0.8187
free energy = -0.290825134602E+03 energy without entropy= -0.290838617467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.8128304E-05 (-0.5193393E-07)
number of electron 140.0000048 magnetization
augmentation part 5.7563469 magnetization
free energy = -0.290825142731E+03 energy without entropy= -0.290838619221E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.6121 2 -60.5600 3 -60.5252 4 -62.5679 5 -60.3350
6 -60.5661 7 -60.5911 8 -60.3871 9 -62.6162 10 -62.5880
11 -60.4788 12 -59.2878 13 -59.2576 14 -60.4769 15 -59.2478
16 -59.2795 17 -60.3607 18 -59.0621 19 -59.0490 20 -58.9350
21 -59.0429 22 -59.0604 23 -75.2530 24 -75.5218 25 -81.2405
26 -81.3753 27 -81.3247 28 -81.3931 29 -81.3695 30 -43.1950
31 -43.1716 32 -42.3656 33 -42.4474 34 -42.5516 35 -42.3668
36 -42.3480 37 -42.2717 38 -42.3026 39 -42.4930 40 -44.6361
41 -42.2499
E-fermi : -5.8059 XC(G=0): -0.1262 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2749 2.00000
2 -27.2555 2.00000
3 -27.1236 2.00000
4 -27.0929 2.00000
5 -26.0953 2.00000
6 -23.7582 2.00000
7 -23.4255 2.00000
8 -22.3714 2.00000
9 -21.5368 2.00000
10 -21.3005 2.00000
11 -20.1729 2.00000
12 -19.8621 2.00000
13 -18.9014 2.00000
14 -18.8631 2.00000
15 -18.6680 2.00000
16 -18.2997 2.00000
17 -17.2418 2.00000
18 -17.1830 2.00000
19 -16.2331 2.00000
20 -15.6179 2.00000
21 -15.5909 2.00000
22 -15.1442 2.00000
23 -15.0238 2.00000
24 -14.8210 2.00000
25 -14.7356 2.00000
26 -14.2812 2.00000
27 -13.3997 2.00000
28 -13.1592 2.00000
29 -12.8664 2.00000
30 -12.8076 2.00000
31 -12.3044 2.00000
32 -12.0596 2.00000
33 -11.9328 2.00000
34 -11.8643 2.00000
35 -11.7716 2.00000
36 -11.6350 2.00000
37 -11.5917 2.00000
38 -11.5024 2.00000
39 -11.3814 2.00000
40 -11.3195 2.00000
41 -11.2851 2.00000
42 -11.1742 2.00000
43 -10.8390 2.00000
44 -10.7771 2.00000
45 -10.7376 2.00000
46 -10.5426 2.00000
47 -10.5316 2.00000
48 -10.4825 2.00000
49 -10.3320 2.00000
50 -10.1134 2.00000
51 -9.9385 2.00000
52 -9.8839 2.00000
53 -9.4417 2.00000
54 -9.0711 2.00000
55 -9.0077 2.00000
56 -8.7971 2.00000
57 -8.4806 2.00000
58 -8.0339 2.00000
59 -7.8434 2.00000
60 -7.6800 2.00000
61 -7.6465 2.00000
62 -7.5135 2.00000
63 -7.4113 2.00000
64 -7.0840 2.00000
65 -6.9593 2.00000
66 -6.8343 2.00000
67 -6.7358 2.00000
68 -6.5242 2.00000
69 -6.2641 2.00559
70 -5.9718 1.99441
71 -4.2383 -0.00000
72 -3.2633 -0.00000
73 -3.0404 -0.00000
74 -1.7748 -0.00000
75 -1.7246 -0.00000
76 -1.3344 -0.00000
77 -1.3076 -0.00000
78 -0.9354 -0.00000
79 -0.6953 -0.00000
80 -0.6460 -0.00000
81 -0.5266 -0.00000
82 -0.4693 0.00000
83 -0.3955 0.00000
84 -0.2362 0.00000
85 -0.1580 0.00000
86 -0.0679 0.00000
87 -0.0086 0.00000
88 0.0068 0.00000
89 0.0092 0.00000
90 0.0708 0.00000
91 0.0886 0.00000
92 0.1017 0.00000
93 0.1101 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.469 13.928 -0.002 -0.001 -0.004 0.006 0.004 0.014
13.928 18.530 -0.003 -0.001 -0.005 0.007 0.005 0.019
-0.002 -0.003 -4.586 0.002 0.006 8.983 -0.002 -0.011
-0.001 -0.001 0.002 -4.591 -0.006 -0.002 8.993 0.009
-0.004 -0.005 0.006 -0.006 -4.597 -0.011 0.009 9.000
0.006 0.007 8.983 -0.002 -0.011 -19.748 0.003 0.020
0.004 0.005 -0.002 8.993 0.009 0.003 -19.768 -0.011
0.014 0.019 -0.011 0.009 9.000 0.020 -0.011 -19.772
total augmentation occupancy for first ion, spin component: 1
7.934 -3.675 0.173 -0.370 -0.746 0.031 -0.074 -0.153
-3.675 1.872 -0.060 0.220 0.482 -0.016 0.045 0.095
0.173 -0.060 1.404 -0.132 -0.014 0.122 -0.026 -0.013
-0.370 0.220 -0.132 1.236 0.303 -0.025 0.097 0.051
-0.746 0.482 -0.014 0.303 1.804 -0.013 0.051 0.181
0.031 -0.016 0.122 -0.025 -0.013 0.012 -0.004 -0.003
-0.074 0.045 -0.026 0.097 0.051 -0.004 0.009 0.008
-0.153 0.095 -0.013 0.051 0.181 -0.003 0.008 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 9945.36477 11473.23044 117.09470 4484.54907 -3227.10021 730.52532
Hartree 10919.97981 12546.75994 3019.82774 4421.36629 -2437.02133 289.60073
E(xc) -550.81076 -551.63755 -559.56502 -0.84100 -3.75204 2.45037
Local -22374.41551-25569.13726 -4779.65057 -8954.34309 5598.81195 -976.40108
n-local -253.31136 -250.73279 -240.21607 5.32459 6.06753 -7.24304
augment 27.61931 29.55359 27.18375 1.87112 0.35894 -0.02914
Kinetic 2252.85296 2287.07999 2399.36421 37.29842 68.42911 -44.68906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.3209211 -33.4837715 -14.5614044 -4.7745938 5.7939381 -5.7859023
in kB -0.7840886 -0.8382334 -0.3645305 -0.1195273 0.1450456 -0.1448444
external PRESSURE = -0.6622842 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.927E+02 0.662E+02 0.109E+02 -.879E+02 -.642E+02 -.971E+01 -.273E+01 -.264E+01 -.162E+00 0.671E-04 0.644E-04 0.677E-05
0.124E+03 0.881E+01 0.461E+02 -.125E+03 -.851E+01 -.465E+02 0.164E+00 -.823E+00 0.293E+00 0.691E-04 0.860E-04 0.399E-05
-.289E+02 0.113E+03 -.482E+02 0.294E+02 -.114E+03 0.486E+02 -.734E+00 -.772E-01 -.284E+00 0.614E-04 0.937E-04 -.141E-05
0.348E+02 0.108E+03 -.257E+02 -.346E+02 -.103E+03 0.240E+02 -.165E+01 -.332E+01 0.538E+00 0.450E-04 0.760E-04 -.736E-05
-.133E+03 0.151E+03 -.976E+02 0.135E+03 -.153E+03 0.987E+02 -.230E+01 0.161E+01 -.139E+01 0.774E-05 0.244E-04 0.449E-05
-.577E+02 0.825E+02 -.434E+02 0.583E+02 -.829E+02 0.437E+02 -.979E-01 0.993E+00 -.161E+00 0.133E-04 0.938E-05 0.108E-04
0.104E+03 -.303E+02 0.473E+02 -.104E+03 0.307E+02 -.476E+02 0.994E+00 0.148E+00 0.131E+00 0.522E-05 0.191E-04 0.164E-05
0.192E+03 -.705E+02 0.102E+03 -.194E+03 0.717E+02 -.103E+03 0.226E+01 -.149E+01 0.149E+01 0.125E-04 0.231E-04 0.143E-05
0.765E+02 -.291E+01 0.293E+02 -.768E+02 -.217E+01 -.282E+02 0.148E+01 0.358E+01 -.331E+00 0.113E-03 0.468E-04 0.187E-04
-.240E+02 0.668E+02 -.308E+02 0.193E+02 -.688E+02 0.299E+02 0.291E+01 0.264E+01 0.242E+00 0.158E-04 0.115E-03 -.382E-04
-.515E+01 -.214E+02 -.129E+01 0.821E+01 0.257E+02 0.135E+01 -.375E+01 -.525E+01 0.584E-01 0.160E-03 0.172E-03 -.674E-04
0.156E+03 -.134E+03 0.326E+02 -.158E+03 0.135E+03 -.329E+02 0.240E+01 -.125E+01 0.609E+00 0.253E-03 0.101E-03 -.638E-04
0.134E+03 -.203E+03 0.236E+01 -.135E+03 0.205E+03 -.283E+01 0.910E+00 -.151E+01 0.557E+00 0.178E-03 0.625E-04 -.123E-03
0.575E+01 -.710E+02 -.767E+02 -.888E+01 0.666E+02 0.761E+02 0.347E+01 0.474E+01 0.392E+00 0.138E-03 0.678E-04 -.164E-03
-.183E+03 0.503E+02 -.901E+02 0.184E+03 -.504E+02 0.905E+02 -.152E+01 0.281E+00 -.425E+00 0.139E-03 0.126E-03 -.157E-03
-.156E+03 0.994E+02 -.509E+02 0.157E+03 -.101E+03 0.513E+02 -.206E+01 0.192E+01 -.550E+00 0.102E-03 0.227E-03 -.124E-03
-.707E+02 -.115E+03 -.982E+01 0.739E+02 0.115E+03 0.522E+01 -.362E+01 -.519E+00 0.497E+01 0.208E-03 0.133E-03 -.144E-03
0.687E+02 -.210E+03 0.730E+02 -.699E+02 0.211E+03 -.733E+02 0.108E+01 -.104E+01 0.653E+00 0.130E-03 0.114E-03 -.831E-04
-.168E+02 -.176E+03 0.188E+03 0.168E+02 0.176E+03 -.188E+03 -.110E+00 -.511E+00 0.113E+01 0.744E-04 0.117E-03 -.873E-04
-.170E+03 -.519E+02 0.191E+03 0.171E+03 0.520E+02 -.192E+03 -.665E+00 -.124E+00 0.853E+00 0.129E-03 0.657E-04 -.907E-04
-.232E+03 0.692E+02 0.593E+02 0.233E+03 -.697E+02 -.597E+02 -.942E+00 0.554E+00 0.527E+00 0.167E-03 0.396E-04 -.470E-04
-.185E+03 0.584E+02 -.679E+02 0.186E+03 -.591E+02 0.687E+02 -.835E+00 0.824E+00 -.651E+00 0.169E-03 0.110E-03 -.811E-04
0.198E+03 0.268E+03 -.241E+02 -.198E+03 -.268E+03 0.237E+02 0.405E+00 0.534E+00 0.329E+00 0.271E-04 0.263E-04 0.248E-06
-.188E+02 -.404E+02 -.304E+01 0.190E+02 0.411E+02 0.336E+01 -.313E-01 -.559E+00 -.494E+00 0.147E-03 0.187E-03 -.335E-04
-.377E+02 -.303E+03 -.271E+03 0.363E+02 0.332E+03 0.301E+03 0.136E+01 -.294E+02 -.318E+02 0.349E-03 0.233E-03 -.250E-03
0.446E+03 -.317E+01 0.181E+03 -.494E+03 0.170E+02 -.206E+03 0.491E+02 -.145E+02 0.253E+02 -.162E-03 0.165E-03 -.118E-03
-.164E+03 0.405E+03 -.201E+03 0.196E+03 -.444E+03 0.226E+03 -.324E+02 0.393E+02 -.254E+02 0.231E-03 -.103E-03 0.116E-03
0.335E+03 -.295E+03 0.210E+03 -.366E+03 0.334E+03 -.232E+03 0.316E+02 -.402E+02 0.232E+02 0.809E-04 0.115E-03 -.188E-04
-.389E+03 0.219E+03 -.202E+03 0.437E+03 -.235E+03 0.223E+03 -.491E+02 0.167E+02 -.213E+02 0.112E-03 0.107E-03 -.224E-04
-.669E+02 0.596E+02 -.439E+02 0.714E+02 -.627E+02 0.465E+02 -.440E+01 0.307E+01 -.261E+01 0.837E-05 -.487E-06 0.486E-05
0.783E+02 -.401E+02 0.471E+02 -.825E+02 0.430E+02 -.498E+02 0.424E+01 -.290E+01 0.282E+01 -.481E-05 0.100E-04 -.552E-05
0.755E+02 -.498E+02 0.207E+02 -.813E+02 0.502E+02 -.223E+02 0.572E+01 -.412E+00 0.164E+01 0.755E-04 0.215E-04 -.755E-05
0.531E+02 -.880E+02 0.586E+01 -.554E+02 0.932E+02 -.664E+01 0.236E+01 -.521E+01 0.688E+00 0.638E-04 0.979E-05 -.335E-04
-.868E+02 0.248E+02 -.341E+02 0.923E+02 -.254E+02 0.352E+02 -.563E+01 0.503E+00 -.995E+00 0.383E-04 0.455E-04 -.450E-04
-.694E+02 0.562E+02 -.168E+02 0.718E+02 -.615E+02 0.178E+02 -.235E+01 0.539E+01 -.996E+00 0.217E-04 0.705E-04 -.291E-04
0.545E+02 -.773E+02 0.132E+02 -.592E+02 0.808E+02 -.128E+02 0.466E+01 -.344E+01 -.372E+00 0.363E-04 0.358E-04 -.303E-04
0.698E+01 -.647E+02 0.704E+02 -.815E+01 0.684E+02 -.745E+02 0.113E+01 -.372E+01 0.420E+01 0.192E-04 0.312E-04 -.299E-04
-.844E+02 0.414E+02 0.137E+02 0.891E+02 -.448E+02 -.141E+02 -.465E+01 0.336E+01 0.369E+00 0.467E-04 0.873E-05 -.187E-04
-.605E+02 0.429E+02 -.513E+02 0.618E+02 -.467E+02 0.556E+02 -.117E+01 0.384E+01 -.420E+01 0.534E-04 0.269E-04 -.259E-04
0.684E+02 0.926E+02 -.110E+02 -.706E+02 -.957E+02 0.114E+02 0.356E+01 0.483E+01 -.630E+00 -.991E-05 -.166E-04 0.172E-05
-.601E+02 -.116E+02 0.738E+02 0.636E+02 0.119E+02 -.785E+02 -.347E+01 -.282E+00 0.461E+01 0.391E-04 0.131E-04 -.363E-04
-----------------------------------------------------------------------------------------------
0.454E+01 0.244E+02 0.173E+02 0.249E-12 -.355E-13 0.711E-13 -.452E+01 -.244E+02 -.173E+02 0.343E-02 0.288E-02 -.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.11324 5.47516 0.21387 2.084952 -0.637609 1.043055
20.37685 6.39780 0.38124 -0.497018 -0.525079 -0.062610
21.41875 5.68837 1.02029 -0.244035 -0.545315 0.122622
20.98423 4.22630 1.37154 -1.470285 1.636203 -1.105093
22.67049 6.28981 1.27744 -0.429420 0.247551 -0.293931
22.82756 7.63665 0.89246 0.460166 0.641379 0.105300
21.77405 8.36583 0.28777 0.391310 0.564701 -0.161294
20.53713 7.74939 39.98343 0.353754 -0.229713 0.276560
22.21373 9.85232 0.02694 1.142482 -1.500601 0.791976
24.09603 8.53214 1.07273 -1.807751 0.647741 -0.709321
24.52151 11.12095 0.54704 -0.692012 -1.016340 0.113212
23.97030 12.39914 0.29890 0.150237 -0.283333 0.228254
24.76318 13.55106 0.41816 0.397977 -0.066081 0.094190
26.13469 13.44948 0.72113 0.339475 0.335355 -0.141334
26.69311 12.17174 0.90767 -0.167309 0.185494 0.001112
25.90277 11.01838 0.83986 -0.468253 0.073719 -0.110827
27.84352 14.74341 39.64768 -0.405335 -0.161118 0.373465
27.56868 15.65862 38.61674 -0.084767 -0.171033 0.363938
28.41128 15.72876 37.49840 -0.100663 0.101146 0.201155
29.53048 14.90536 37.40615 0.026066 -0.052318 -0.066268
29.80742 13.99809 38.42679 -0.024809 0.071136 0.084028
28.97011 13.91546 39.54128 -0.152346 0.101501 0.163026
19.56029 4.17590 0.86807 0.176606 0.286911 -0.040500
23.64632 9.89118 0.55276 0.140831 0.113064 -0.168862
26.95924 14.64006 0.80794 -0.110428 -1.029487 -1.506905
18.05611 5.75714 39.68216 0.552626 -0.668761 0.501935
21.65492 3.36753 1.91481 -0.846569 0.277141 -0.396543
21.54976 10.75125 39.52652 0.935374 -0.754522 0.568639
25.18070 8.19832 1.53279 -1.001443 0.583463 -0.511632
23.47396 5.73132 1.75261 0.113593 -0.034234 0.054082
19.74397 8.29226 39.45989 0.030602 -0.039808 0.128257
22.92520 12.48370 0.00995 -0.040178 0.079623 0.101851
24.31211 14.53675 0.28100 0.050314 -0.049742 -0.089972
27.76461 12.07675 1.09667 -0.192737 -0.075776 0.110613
26.34128 10.03852 1.01539 0.067645 0.047220 0.027433
26.69480 16.30326 38.68378 -0.113562 0.044798 0.062294
28.19249 16.44010 36.69734 -0.048854 -0.022126 0.074146
30.68919 13.35857 38.35982 -0.018691 -0.048913 0.039856
29.18294 13.19543 0.32621 0.125129 0.027188 0.097925
18.92156 3.30849 0.97965 1.328472 1.813729 -0.282088
30.18379 14.95959 36.53694 0.048853 0.032843 -0.081745
-----------------------------------------------------------------------------------
total drift: 0.024024 -0.005140 -0.004956
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -290.8251427307 eV
energy without entropy= -290.8386192210 energy(sigma->0) = -290.82963489
d Force = 0.4352848E-01[ 0.124E-01, 0.746E-01] d Energy = 0.4404515E-01-0.517E-03
d Force =-0.2056404E+02[-0.207E+02,-0.204E+02] d Ewald =-0.2056307E+02-0.972E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9982105E-03 (-0.9660865E-02)
number of electron 140.0000046 magnetization
augmentation part 5.7601597 magnetization
free energy = -0.290826132813E+03 energy without entropy= -0.290839553999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2283714E-03 (-0.3595513E-03)
number of electron 140.0000046 magnetization
augmentation part 5.7606873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
1.1281
free energy = -0.290826361184E+03 energy without entropy= -0.290839731088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.3993588E-04 (-0.1201527E-04)
number of electron 140.0000046 magnetization
augmentation part 5.7608833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
0.9709 1.9810
free energy = -0.290826321248E+03 energy without entropy= -0.290839653046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9304877E-06 (-0.6762559E-05)
number of electron 140.0000046 magnetization
augmentation part 5.7608833 magnetization
free energy = -0.290826320318E+03 energy without entropy= -0.290839622546E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.6071 2 -60.5510 3 -60.5164 4 -62.5628 5 -60.3286
6 -60.5575 7 -60.5826 8 -60.3804 9 -62.6116 10 -62.5834
11 -60.4736 12 -59.2849 13 -59.2553 14 -60.4748 15 -59.2453
16 -59.2766 17 -60.3622 18 -59.0624 19 -59.0496 20 -58.9358
21 -59.0435 22 -59.0606 23 -75.2389 24 -75.5076 25 -81.2434
26 -81.3871 27 -81.3361 28 -81.4042 29 -81.3805 30 -43.1914
31 -43.1675 32 -42.3654 33 -42.4455 34 -42.5492 35 -42.3674
36 -42.3484 37 -42.2706 38 -42.3018 39 -42.4927 40 -44.6239
41 -42.2505
E-fermi : -5.8001 XC(G=0): -0.1246 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3131 2.00000
2 -27.2913 2.00000
3 -27.1649 2.00000
4 -27.1325 2.00000
5 -26.1048 2.00000
6 -23.7508 2.00000
7 -23.4176 2.00000
8 -22.3610 2.00000
9 -21.5330 2.00000
10 -21.2979 2.00000
11 -20.1627 2.00000
12 -19.8533 2.00000
13 -18.8982 2.00000
14 -18.8599 2.00000
15 -18.6675 2.00000
16 -18.2965 2.00000
17 -17.2323 2.00000
18 -17.1734 2.00000
19 -16.2251 2.00000
20 -15.6151 2.00000
21 -15.5877 2.00000
22 -15.1436 2.00000
23 -15.0152 2.00000
24 -14.8188 2.00000
25 -14.7319 2.00000
26 -14.2756 2.00000
27 -13.4017 2.00000
28 -13.1601 2.00000
29 -12.8615 2.00000
30 -12.8010 2.00000
31 -12.3040 2.00000
32 -12.0632 2.00000
33 -11.9342 2.00000
34 -11.8673 2.00000
35 -11.7667 2.00000
36 -11.6309 2.00000
37 -11.5981 2.00000
38 -11.5072 2.00000
39 -11.3863 2.00000
40 -11.3215 2.00000
41 -11.2939 2.00000
42 -11.1743 2.00000
43 -10.8380 2.00000
44 -10.7778 2.00000
45 -10.7419 2.00000
46 -10.5612 2.00000
47 -10.5332 2.00000
48 -10.5039 2.00000
49 -10.3309 2.00000
50 -10.1154 2.00000
51 -9.9371 2.00000
52 -9.8833 2.00000
53 -9.4427 2.00000
54 -9.0707 2.00000
55 -9.0078 2.00000
56 -8.7981 2.00000
57 -8.4796 2.00000
58 -8.0351 2.00000
59 -7.8415 2.00000
60 -7.6815 2.00000
61 -7.6446 2.00000
62 -7.5177 2.00000
63 -7.4037 2.00000
64 -7.0858 2.00000
65 -6.9598 2.00000
66 -6.8335 2.00000
67 -6.7335 2.00000
68 -6.5237 2.00000
69 -6.2640 2.00500
70 -5.9663 1.99500
71 -4.2248 -0.00000
72 -3.2536 -0.00000
73 -3.0222 -0.00000
74 -1.7730 -0.00000
75 -1.7200 -0.00000
76 -1.3338 -0.00000
77 -1.3067 -0.00000
78 -0.9346 -0.00000
79 -0.6810 -0.00000
80 -0.6436 -0.00000
81 -0.5251 -0.00000
82 -0.4584 0.00000
83 -0.3839 0.00000
84 -0.2364 0.00000
85 -0.1582 0.00000
86 -0.0714 0.00000
87 -0.0141 0.00000
88 0.0074 0.00000
89 0.0102 0.00000
90 0.0721 0.00000
91 0.0892 0.00000
92 0.1027 0.00000
93 0.1111 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.469 13.928 -0.002 -0.001 -0.004 0.006 0.004 0.015
13.928 18.530 -0.003 -0.001 -0.005 0.007 0.005 0.020
-0.002 -0.003 -4.585 0.002 0.006 8.982 -0.002 -0.011
-0.001 -0.001 0.002 -4.590 -0.006 -0.002 8.992 0.009
-0.004 -0.005 0.006 -0.006 -4.597 -0.011 0.009 8.999
0.006 0.007 8.982 -0.002 -0.011 -19.745 0.003 0.021
0.004 0.005 -0.002 8.992 0.009 0.003 -19.765 -0.012
0.015 0.020 -0.011 0.009 8.999 0.021 -0.012 -19.770
total augmentation occupancy for first ion, spin component: 1
7.980 -3.702 0.177 -0.378 -0.762 0.032 -0.075 -0.156
-3.702 1.888 -0.062 0.225 0.492 -0.017 0.046 0.097
0.177 -0.062 1.406 -0.133 -0.016 0.122 -0.026 -0.014
-0.378 0.225 -0.133 1.239 0.305 -0.025 0.097 0.051
-0.762 0.492 -0.016 0.305 1.810 -0.013 0.051 0.182
0.032 -0.017 0.122 -0.025 -0.013 0.012 -0.004 -0.003
-0.075 0.046 -0.026 0.097 0.051 -0.004 0.009 0.008
-0.156 0.097 -0.014 0.051 0.182 -0.003 0.008 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 9947.50724 11474.54538 117.60499 4483.96605 -3228.04658 731.27103
Hartree 10921.43262 12548.48744 3020.58256 4422.12692 -2437.22590 289.44630
E(xc) -550.87322 -551.70319 -559.62934 -0.84459 -3.75390 2.45220
Local -22377.67795-25572.10144 -4780.90806 -8954.84137 5599.75749 -976.71769
n-local -253.45481 -250.83313 -240.31621 5.38075 6.09618 -7.28525
augment 27.62952 29.56526 27.20450 1.87167 0.36355 -0.03359
Kinetic 2253.20799 2287.47288 2399.65074 37.33270 68.41503 -44.65791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.8287472 -33.1669523 -14.4109670 -5.0078655 5.6058715 -5.5249108
in kB -0.7717675 -0.8303022 -0.3607644 -0.1253670 0.1403375 -0.1383107
external PRESSURE = -0.6542780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.920E+02 0.664E+02 0.105E+02 -.870E+02 -.645E+02 -.923E+01 -.271E+01 -.262E+01 -.163E+00 -.313E-02 -.617E-03 -.116E-02
0.124E+03 0.877E+01 0.461E+02 -.125E+03 -.848E+01 -.465E+02 0.184E+00 -.803E+00 0.294E+00 -.647E-02 -.443E-02 -.981E-03
-.290E+02 0.113E+03 -.482E+02 0.295E+02 -.113E+03 0.486E+02 -.718E+00 -.493E-01 -.288E+00 -.278E-02 -.738E-02 0.147E-02
0.353E+02 0.108E+03 -.253E+02 -.352E+02 -.103E+03 0.235E+02 -.164E+01 -.330E+01 0.535E+00 0.316E-03 -.318E-02 0.108E-02
-.133E+03 0.151E+03 -.976E+02 0.134E+03 -.153E+03 0.987E+02 -.229E+01 0.160E+01 -.138E+01 0.231E-02 -.163E-02 0.139E-02
-.576E+02 0.825E+02 -.434E+02 0.582E+02 -.829E+02 0.437E+02 -.114E+00 0.975E+00 -.162E+00 0.560E-02 0.386E-02 0.771E-03
0.104E+03 -.302E+02 0.473E+02 -.104E+03 0.306E+02 -.476E+02 0.984E+00 0.126E+00 0.135E+00 0.140E-02 0.639E-02 -.139E-02
0.192E+03 -.705E+02 0.102E+03 -.194E+03 0.717E+02 -.103E+03 0.225E+01 -.148E+01 0.148E+01 -.250E-02 0.122E-02 -.129E-02
0.761E+02 -.232E+01 0.290E+02 -.763E+02 -.291E+01 -.278E+02 0.147E+01 0.357E+01 -.332E+00 -.116E-02 0.253E-02 -.140E-02
-.233E+02 0.666E+02 -.305E+02 0.184E+02 -.685E+02 0.295E+02 0.290E+01 0.263E+01 0.243E+00 0.296E-02 -.232E-03 0.972E-03
-.522E+01 -.215E+02 -.131E+01 0.827E+01 0.258E+02 0.137E+01 -.374E+01 -.523E+01 0.583E-01 -.101E-02 -.171E-02 -.162E-03
0.156E+03 -.134E+03 0.325E+02 -.158E+03 0.135E+03 -.329E+02 0.240E+01 -.125E+01 0.607E+00 -.202E-02 0.165E-03 -.751E-03
0.134E+03 -.203E+03 0.235E+01 -.135E+03 0.205E+03 -.281E+01 0.907E+00 -.151E+01 0.558E+00 0.617E-03 0.236E-02 -.320E-03
0.588E+01 -.708E+02 -.767E+02 -.904E+01 0.664E+02 0.762E+02 0.348E+01 0.474E+01 0.389E+00 0.307E-02 0.352E-02 -.360E-03
-.183E+03 0.504E+02 -.901E+02 0.184E+03 -.505E+02 0.905E+02 -.151E+01 0.280E+00 -.424E+00 0.243E-02 0.123E-02 0.648E-04
-.156E+03 0.994E+02 -.509E+02 0.157E+03 -.101E+03 0.513E+02 -.205E+01 0.192E+01 -.548E+00 0.115E-02 -.183E-02 0.445E-03
-.709E+02 -.115E+03 -.973E+01 0.741E+02 0.115E+03 0.512E+01 -.362E+01 -.521E+00 0.497E+01 0.805E-03 0.102E-02 0.347E-04
0.687E+02 -.210E+03 0.731E+02 -.699E+02 0.211E+03 -.733E+02 0.108E+01 -.104E+01 0.653E+00 0.540E-03 0.505E-03 0.242E-03
-.168E+02 -.176E+03 0.188E+03 0.168E+02 0.176E+03 -.188E+03 -.111E+00 -.510E+00 0.113E+01 0.645E-03 0.313E-03 -.320E-03
-.170E+03 -.519E+02 0.191E+03 0.171E+03 0.520E+02 -.192E+03 -.664E+00 -.124E+00 0.855E+00 0.551E-03 0.395E-03 -.478E-03
-.232E+03 0.692E+02 0.593E+02 0.233E+03 -.697E+02 -.597E+02 -.941E+00 0.553E+00 0.526E+00 0.598E-03 0.576E-03 -.405E-03
-.185E+03 0.584E+02 -.679E+02 0.186E+03 -.591E+02 0.687E+02 -.834E+00 0.825E+00 -.651E+00 0.539E-03 0.116E-02 -.140E-04
0.198E+03 0.268E+03 -.241E+02 -.198E+03 -.268E+03 0.237E+02 0.369E+00 0.484E+00 0.333E+00 0.440E-02 0.587E-02 -.795E-03
-.188E+02 -.403E+02 -.302E+01 0.189E+02 0.410E+02 0.334E+01 0.562E-02 -.504E+00 -.492E+00 -.399E-02 -.574E-02 -.301E-03
-.377E+02 -.303E+03 -.271E+03 0.363E+02 0.332E+03 0.301E+03 0.137E+01 -.294E+02 -.318E+02 0.269E-02 0.313E-02 -.910E-03
0.447E+03 -.335E+01 0.182E+03 -.496E+03 0.173E+02 -.207E+03 0.492E+02 -.145E+02 0.254E+02 0.995E-02 -.323E-02 0.501E-02
-.164E+03 0.406E+03 -.202E+03 0.196E+03 -.445E+03 0.227E+03 -.325E+02 0.394E+02 -.255E+02 -.704E-02 0.779E-02 -.550E-02
0.336E+03 -.296E+03 0.210E+03 -.367E+03 0.335E+03 -.233E+03 0.317E+02 -.403E+02 0.233E+02 0.538E-02 -.940E-02 0.423E-02
-.390E+03 0.219E+03 -.202E+03 0.438E+03 -.235E+03 0.223E+03 -.493E+02 0.168E+02 -.214E+02 -.103E-01 0.198E-02 -.408E-02
-.669E+02 0.596E+02 -.439E+02 0.714E+02 -.627E+02 0.466E+02 -.440E+01 0.307E+01 -.260E+01 0.865E-03 -.665E-03 0.531E-03
0.783E+02 -.401E+02 0.471E+02 -.825E+02 0.430E+02 -.498E+02 0.423E+01 -.290E+01 0.282E+01 -.832E-03 0.455E-03 -.473E-03
0.755E+02 -.498E+02 0.207E+02 -.813E+02 0.503E+02 -.223E+02 0.572E+01 -.412E+00 0.164E+01 -.940E-03 -.598E-04 -.322E-03
0.531E+02 -.880E+02 0.586E+01 -.554E+02 0.932E+02 -.664E+01 0.236E+01 -.521E+01 0.688E+00 -.105E-03 0.813E-03 -.143E-03
-.868E+02 0.248E+02 -.341E+02 0.923E+02 -.254E+02 0.352E+02 -.563E+01 0.504E+00 -.995E+00 0.809E-03 0.195E-03 0.603E-04
-.694E+02 0.562E+02 -.168E+02 0.718E+02 -.616E+02 0.178E+02 -.235E+01 0.539E+01 -.996E+00 0.302E-03 -.880E-03 0.194E-03
0.545E+02 -.773E+02 0.132E+02 -.592E+02 0.808E+02 -.128E+02 0.466E+01 -.344E+01 -.372E+00 0.203E-03 0.156E-03 -.261E-04
0.698E+01 -.647E+02 0.704E+02 -.815E+01 0.684E+02 -.745E+02 0.113E+01 -.372E+01 0.420E+01 0.109E-03 0.648E-04 -.647E-04
-.844E+02 0.414E+02 0.137E+02 0.891E+02 -.448E+02 -.141E+02 -.465E+01 0.335E+01 0.369E+00 0.151E-03 0.799E-04 -.857E-04
-.605E+02 0.429E+02 -.513E+02 0.618E+02 -.467E+02 0.556E+02 -.117E+01 0.384E+01 -.420E+01 0.311E-03 0.323E-03 -.990E-04
0.684E+02 0.926E+02 -.110E+02 -.706E+02 -.957E+02 0.114E+02 0.355E+01 0.483E+01 -.629E+00 0.365E-04 0.455E-04 -.244E-04
-.601E+02 -.116E+02 0.738E+02 0.636E+02 0.119E+02 -.785E+02 -.347E+01 -.282E+00 0.461E+01 0.418E-04 0.500E-04 -.627E-05
-----------------------------------------------------------------------------------------------
0.451E+01 0.244E+02 0.173E+02 -.256E-12 0.515E-12 0.114E-12 -.449E+01 -.244E+02 -.173E+02 0.652E-02 0.521E-02 -.538E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.11219 5.47517 0.21344 2.281974 -0.669338 1.133921
20.37657 6.39761 0.38118 -0.484242 -0.518201 -0.060131
21.41854 5.68800 1.02035 -0.231119 -0.524952 0.119700
20.98461 4.22535 1.37202 -1.573803 1.802369 -1.201244
22.67057 6.28987 1.27742 -0.443168 0.247882 -0.298310
22.82782 7.63689 0.89252 0.447544 0.633085 0.102992
21.77416 8.36614 0.28768 0.389015 0.549548 -0.156997
20.53717 7.74935 39.98347 0.358983 -0.230415 0.278969
22.21332 9.85320 0.02653 1.236583 -1.655400 0.870194
24.09700 8.53206 1.07312 -1.987023 0.685669 -0.781620
24.52124 11.12063 0.54706 -0.683904 -1.010437 0.113679
23.97023 12.39911 0.29892 0.159392 -0.286863 0.231136
24.76326 13.55108 0.41818 0.399391 -0.069008 0.094036
26.13497 13.44978 0.72115 0.322108 0.314772 -0.145642
26.69305 12.17182 0.90766 -0.164766 0.184562 0.002087
25.90281 11.01828 0.83987 -0.480702 0.083428 -0.113492
27.84335 14.74337 39.64795 -0.397712 -0.160762 0.357934
27.56862 15.65863 38.61679 -0.081157 -0.174692 0.366348
28.41131 15.72872 37.49848 -0.105141 0.106242 0.198306
29.53047 14.90537 37.40611 0.027504 -0.054249 -0.064466
29.80738 13.99814 38.42680 -0.022529 0.068718 0.084815
28.97009 13.91546 39.54132 -0.153444 0.102944 0.162316
19.56070 4.17648 0.86801 0.145287 0.244121 -0.036108
23.64612 9.89088 0.55272 0.160450 0.141047 -0.168483
26.95916 14.63963 0.80742 -0.106075 -1.011900 -1.493055
18.05761 5.75670 39.68294 0.363289 -0.625508 0.410098
21.65393 3.36872 1.91403 -0.734212 0.122789 -0.301170
21.55069 10.74998 39.52722 0.833550 -0.607145 0.488929
25.17919 8.19877 1.53215 -0.826739 0.536381 -0.439678
23.47398 5.73130 1.75263 0.113542 -0.033915 0.053843
19.74396 8.29226 39.45992 0.031516 -0.040625 0.128830
22.92522 12.48370 0.00998 -0.042422 0.081595 0.101358
24.31213 14.53673 0.28098 0.049975 -0.049405 -0.090179
27.76458 12.07674 1.09670 -0.193362 -0.075926 0.110279
26.34125 10.03858 1.01539 0.071411 0.043449 0.028043
26.69479 16.30326 38.68380 -0.114995 0.045644 0.061962
28.19247 16.44013 36.69732 -0.048238 -0.024819 0.077211
30.68922 13.35853 38.35982 -0.021326 -0.047117 0.040115
29.18297 13.19544 0.32623 0.125204 0.026452 0.097976
18.92184 3.30887 0.97959 1.330874 1.817195 -0.282661
30.18381 14.95960 36.53692 0.048488 0.032788 -0.081842
-----------------------------------------------------------------------------------
total drift: 0.027255 -0.000150 -0.003707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -290.8263203179 eV
energy without entropy= -290.8396225463 energy(sigma->0) = -290.83075439
d Force = 0.1156660E-02[-0.591E-04, 0.237E-02] d Energy = 0.1177587E-02-0.209E-04
d Force =-0.3968088E+01[-0.397E+01,-0.396E+01] d Ewald =-0.3968081E+01-0.702E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2626984E+00 (-0.2325288E+02)
number of electron 140.0000038 magnetization
augmentation part 5.8452007 magnetization
free energy = -0.291089019628E+03 energy without entropy= -0.291102577001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5388152E+00 (-0.6977328E+00)
number of electron 140.0000037 magnetization
augmentation part 5.8574967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
0.8346
free energy = -0.291627834858E+03 energy without entropy= -0.291641421981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.7548744E-01 (-0.2809047E-01)
number of electron 140.0000036 magnetization
augmentation part 5.8699532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
0.9217 1.6084
free energy = -0.291552347416E+03 energy without entropy= -0.291565020939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.8997320E-02 (-0.1461659E-01)
number of electron 140.0000035 magnetization
augmentation part 5.8617368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.1786 0.8894 0.8894
free energy = -0.291561344736E+03 energy without entropy= -0.291573749893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3866859E-02 (-0.1396749E-02)
number of electron 140.0000036 magnetization
augmentation part 5.8592351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
2.3864 1.0274 1.0274 0.8618
free energy = -0.291565211596E+03 energy without entropy= -0.291577775429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5677277E-03 (-0.3924140E-03)
number of electron 140.0000036 magnetization
augmentation part 5.8604767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.5019 1.2270 1.2270 0.8637 0.8637
free energy = -0.291565779323E+03 energy without entropy= -0.291578382547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3304455E-03 (-0.5453224E-04)
number of electron 140.0000036 magnetization
augmentation part 5.8600419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
2.5174 1.3752 1.3752 0.8504 0.9123 0.9123
free energy = -0.291566109769E+03 energy without entropy= -0.291578688089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3081852E-03 (-0.1355740E-04)
number of electron 140.0000036 magnetization
augmentation part 5.8599539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
2.5320 1.8712 1.1309 0.9278 0.9278 0.9938 0.9938
free energy = -0.291566417954E+03 energy without entropy= -0.291579010562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3409794E-03 (-0.7020020E-05)
number of electron 140.0000036 magnetization
augmentation part 5.8601627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
2.4719 2.4719 1.3313 1.3313 0.8897 0.8897 0.9450 0.9450
free energy = -0.291566758934E+03 energy without entropy= -0.291579356920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3749132E-03 (-0.1841965E-05)
number of electron 140.0000036 magnetization
augmentation part 5.8601208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
3.0301 2.5769 1.4459 1.4459 0.9737 0.9737 0.9050 0.8987 0.8987
free energy = -0.291567133847E+03 energy without entropy= -0.291579725538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2751190E-03 (-0.1572030E-05)
number of electron 140.0000036 magnetization
augmentation part 5.8600958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
3.4891 2.5630 1.8379 1.3596 0.9709 0.9709 1.1245 1.1245 0.9030 0.9030
free energy = -0.291567408966E+03 energy without entropy= -0.291579994010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2623951E-03 (-0.1291339E-05)
number of electron 140.0000036 magnetization
augmentation part 5.8601174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
4.0610 2.3869 2.3869 1.4182 1.4182 0.9813 0.9813 0.9078 0.9078 0.9596
0.9596
free energy = -0.291567671361E+03 energy without entropy= -0.291580250368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1246026E-03 (-0.5127915E-06)
number of electron 140.0000036 magnetization
augmentation part 5.8600961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
5.5002 2.5135 2.5135 1.5525 1.5525 1.1016 1.1016 0.9554 0.9554 0.9276
0.8968 0.8968
free energy = -0.291567795964E+03 energy without entropy= -0.291580373013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1001630E-03 (-0.4815055E-06)
number of electron 140.0000036 magnetization
augmentation part 5.8600854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7689
6.1959 2.7787 2.5997 1.7177 1.5594 1.2237 1.2237 0.9596 0.9596 0.9316
0.9316 0.9575 0.9575
free energy = -0.291567896127E+03 energy without entropy= -0.291580471648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4779971E-04 (-0.1751838E-06)
number of electron 140.0000036 magnetization
augmentation part 5.8600867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
6.8478 3.1587 2.5432 1.9942 1.4889 1.4889 0.9606 0.9606 1.1311 1.1311
0.9188 0.9188 0.9298 0.9298
free energy = -0.291567943926E+03 energy without entropy= -0.291580519185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.2756024E-04 (-0.1094013E-06)
number of electron 140.0000036 magnetization
augmentation part 5.8600873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
7.5766 3.5838 2.4770 2.4770 1.5585 1.5585 1.2729 1.2729 0.9651 0.9651
0.9628 0.9628 0.9301 0.8842 0.8842
free energy = -0.291567971486E+03 energy without entropy= -0.291580546629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1594770E-04 (-0.5361856E-07)
number of electron 140.0000036 magnetization
augmentation part 5.8600867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.9835 4.2552 2.4566 2.4566 1.8516 1.6133 1.3485 1.3485 0.9624 0.9624
1.0911 1.0911 0.9103 0.9103 0.9510 0.9082
free energy = -0.291567987434E+03 energy without entropy= -0.291580562418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.9427281E-05 (-0.2890077E-07)
number of electron 140.0000036 magnetization
augmentation part 5.8600867 magnetization
free energy = -0.291567996861E+03 energy without entropy= -0.291580571724E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.5320 2 -60.5943 3 -60.5623 4 -62.4799 5 -60.4679
6 -60.6085 7 -60.6310 8 -60.5123 9 -62.5355 10 -62.4999
11 -60.5301 12 -59.2967 13 -59.2387 14 -60.5818 15 -59.2063
16 -59.2743 17 -60.4758 18 -59.0537 19 -59.0515 20 -58.9353
21 -59.0387 22 -59.0392 23 -75.6779 24 -75.7682 25 -81.7210
26 -81.0548 27 -80.9871 28 -81.2453 29 -81.2063 30 -42.8810
31 -42.9575 32 -42.2019 33 -42.3664 34 -42.5069 35 -42.1940
36 -42.3007 37 -42.2433 38 -42.2432 39 -42.4551 40 -45.7007
41 -42.2524
E-fermi : -5.7760 XC(G=0): -0.1254 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.5103 2.00000
2 -27.2876 2.00000
3 -27.2274 2.00000
4 -27.1546 2.00000
5 -26.7583 2.00000
6 -24.3724 2.00000
7 -24.3166 2.00000
8 -22.5007 2.00000
9 -21.5567 2.00000
10 -21.2798 2.00000
11 -20.6403 2.00000
12 -19.7542 2.00000
13 -19.2138 2.00000
14 -18.7338 2.00000
15 -18.5832 2.00000
16 -18.4856 2.00000
17 -17.6489 2.00000
18 -17.5595 2.00000
19 -16.5682 2.00000
20 -16.1418 2.00000
21 -15.7824 2.00000
22 -15.2681 2.00000
23 -15.2572 2.00000
24 -14.9347 2.00000
25 -14.8953 2.00000
26 -14.3716 2.00000
27 -13.7843 2.00000
28 -13.6808 2.00000
29 -13.3420 2.00000
30 -12.8209 2.00000
31 -12.4648 2.00000
32 -12.2811 2.00000
33 -12.0515 2.00000
34 -12.0184 2.00000
35 -11.9689 2.00000
36 -11.8878 2.00000
37 -11.5873 2.00000
38 -11.4705 2.00000
39 -11.4571 2.00000
40 -11.2216 2.00000
41 -11.1661 2.00000
42 -11.0703 2.00000
43 -11.0126 2.00000
44 -10.8343 2.00000
45 -10.8250 2.00000
46 -10.6239 2.00000
47 -10.4353 2.00000
48 -10.3438 2.00000
49 -10.2828 2.00000
50 -10.1694 2.00000
51 -9.9411 2.00000
52 -9.6485 2.00000
53 -9.4027 2.00000
54 -9.0786 2.00000
55 -9.0081 2.00000
56 -8.8480 2.00000
57 -8.4276 2.00000
58 -8.0671 2.00000
59 -7.8709 2.00000
60 -7.6798 2.00000
61 -7.5898 2.00000
62 -7.4032 2.00000
63 -7.3314 2.00000
64 -7.1400 2.00000
65 -6.8455 2.00000
66 -6.7691 2.00000
67 -6.6342 2.00000
68 -6.4642 2.00001
69 -6.2701 2.00264
70 -5.9432 1.99734
71 -4.4023 -0.00000
72 -3.4733 -0.00000
73 -3.0910 -0.00000
74 -1.7910 -0.00000
75 -1.6872 -0.00000
76 -1.3608 -0.00000
77 -1.3249 -0.00000
78 -0.8248 -0.00000
79 -0.6090 -0.00000
80 -0.4736 -0.00000
81 -0.4247 0.00000
82 -0.3137 0.00000
83 -0.2310 0.00000
84 -0.1521 0.00000
85 -0.0922 0.00000
86 -0.0414 0.00000
87 -0.0004 0.00000
88 0.0099 0.00000
89 0.0624 0.00000
90 0.0823 0.00000
91 0.0964 0.00000
92 0.1046 0.00000
93 0.1129 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.468 13.927 -0.003 0.000 -0.002 0.009 -0.000 0.007
13.927 18.528 -0.004 0.000 -0.002 0.011 -0.000 0.010
-0.003 -0.004 -4.581 0.002 0.005 8.969 -0.003 -0.010
0.000 0.000 0.002 -4.584 -0.006 -0.003 8.975 0.009
-0.002 -0.002 0.005 -0.006 -4.590 -0.010 0.009 8.983
0.009 0.011 8.969 -0.003 -0.010 -19.713 0.004 0.018
-0.000 -0.000 -0.003 8.975 0.009 0.004 -19.727 -0.012
0.007 0.010 -0.010 0.009 8.983 0.018 -0.012 -19.733
total augmentation occupancy for first ion, spin component: 1
8.483 -3.980 0.074 -0.235 -0.513 0.013 -0.052 -0.117
-3.980 2.023 0.005 0.137 0.341 -0.005 0.032 0.075
0.074 0.005 1.522 -0.150 0.016 0.140 -0.029 -0.009
-0.235 0.137 -0.150 1.271 0.290 -0.029 0.101 0.049
-0.513 0.341 0.016 0.290 1.839 -0.008 0.049 0.185
0.013 -0.005 0.140 -0.029 -0.008 0.014 -0.004 -0.003
-0.052 0.032 -0.029 0.101 0.049 -0.004 0.010 0.008
-0.117 0.075 -0.009 0.049 0.185 -0.003 0.008 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10061.63495 11636.84236 101.72071 4647.56995 -3269.81097 688.89617
Hartree 11020.44235 12674.97853 3043.02357 4513.23013 -2463.40936 264.53101
E(xc) -552.79267 -553.53264 -561.70080 -0.55093 -3.79054 2.34251
Local -22588.84812-25855.62447 -4790.78684 -9197.99957 5666.53183 -913.05717
n-local -258.17424 -255.45699 -243.99249 5.58853 6.50376 -7.63217
augment 27.83890 29.87147 27.32900 1.86239 0.38581 0.08026
Kinetic 2267.80340 2295.90608 2412.01571 23.53501 65.86380 -37.50263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6955772 -25.6158010 -10.9912851 -6.7644906 2.2743243 -2.3420165
in kB -0.5180935 -0.6412665 -0.2751561 -0.1693424 0.0569355 -0.0586301
external PRESSURE = -0.4781720 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 0.574E+02 0.210E+02 -.107E+03 -.545E+02 -.213E+02 -.267E+01 -.289E+01 -.299E-01 0.118E-04 0.323E-07 -.627E-05
0.116E+03 -.980E+01 0.506E+02 -.115E+03 0.110E+02 -.508E+02 0.982E+00 -.596E+00 0.612E+00 0.178E-04 -.673E-05 -.776E-05
-.445E+02 0.995E+02 -.500E+02 0.453E+02 -.985E+02 0.500E+02 -.828E+00 0.716E+00 -.677E+00 0.351E-05 0.429E-05 -.180E-04
0.199E+02 0.120E+03 -.355E+02 -.175E+02 -.118E+03 0.355E+02 -.186E+01 -.332E+01 0.475E+00 0.107E-04 -.497E-05 -.559E-05
-.131E+03 0.150E+03 -.949E+02 0.133E+03 -.151E+03 0.962E+02 -.184E+01 0.134E+01 -.989E+00 -.250E-04 -.112E-05 -.283E-04
-.482E+02 0.101E+03 -.486E+02 0.475E+02 -.102E+03 0.487E+02 -.930E+00 0.591E+00 -.515E+00 -.162E-04 -.164E-04 -.179E-04
0.118E+03 -.154E+02 0.511E+02 -.119E+03 0.143E+02 -.512E+02 0.992E+00 -.591E+00 0.545E+00 0.486E-05 -.317E-04 -.665E-05
0.189E+03 -.687E+02 0.994E+02 -.192E+03 0.701E+02 -.101E+03 0.194E+01 -.128E+01 0.114E+01 0.239E-04 -.333E-04 0.164E-05
0.810E+02 -.418E+01 0.315E+02 -.816E+02 -.828E-01 -.307E+02 0.154E+01 0.370E+01 -.389E+00 -.691E-05 -.298E-04 -.991E-05
-.273E+02 0.695E+02 -.351E+02 0.236E+02 -.714E+02 0.345E+02 0.301E+01 0.262E+01 0.159E+00 -.156E-04 -.251E-04 -.115E-04
-.140E+02 -.361E+02 -.331E+01 0.180E+02 0.420E+02 0.342E+01 -.357E+01 -.492E+01 -.675E-01 -.461E-05 -.208E-04 -.169E-04
0.152E+03 -.138E+03 0.300E+02 -.154E+03 0.139E+03 -.303E+02 0.212E+01 -.130E+01 0.534E+00 0.106E-04 -.533E-04 -.416E-05
0.139E+03 -.199E+03 0.692E+00 -.140E+03 0.200E+03 -.129E+01 0.422E+00 -.150E+01 0.568E+00 -.142E-04 -.583E-04 -.174E-04
0.177E+02 -.583E+02 -.837E+02 -.222E+02 0.519E+02 0.831E+02 0.379E+01 0.499E+01 0.166E+00 -.277E-04 -.635E-04 -.279E-04
-.179E+03 0.556E+02 -.927E+02 0.180E+03 -.560E+02 0.931E+02 -.145E+01 -.638E-01 -.410E+00 -.326E-04 -.416E-04 -.249E-04
-.157E+03 0.935E+02 -.502E+02 0.159E+03 -.953E+02 0.506E+02 -.193E+01 0.157E+01 -.342E+00 -.360E-04 -.189E-04 -.303E-04
-.863E+02 -.123E+03 0.326E-01 0.911E+02 0.123E+03 -.644E+01 -.398E+01 -.837E+00 0.516E+01 0.173E-04 -.256E-04 -.545E-04
0.655E+02 -.213E+03 0.752E+02 -.667E+02 0.214E+03 -.756E+02 0.105E+01 -.669E+00 0.416E+00 0.136E-04 -.931E-05 -.442E-04
-.177E+02 -.177E+03 0.186E+03 0.178E+02 0.177E+03 -.187E+03 -.428E-01 -.640E+00 0.104E+01 0.175E-04 -.892E-05 -.339E-04
-.169E+03 -.520E+02 0.193E+03 0.170E+03 0.521E+02 -.193E+03 -.689E+00 -.588E-02 0.102E+01 0.124E-04 -.126E-04 -.318E-04
-.233E+03 0.680E+02 0.583E+02 0.234E+03 -.685E+02 -.586E+02 -.913E+00 0.468E+00 0.492E+00 0.156E-04 -.199E-04 -.343E-04
-.190E+03 0.564E+02 -.662E+02 0.191E+03 -.570E+02 0.669E+02 -.576E+00 0.668E+00 -.646E+00 0.193E-04 -.247E-04 -.385E-04
0.208E+03 0.282E+03 -.253E+02 -.209E+03 -.282E+03 0.248E+02 0.178E+01 0.224E+01 0.167E+00 0.865E-05 -.163E-05 -.535E-05
-.261E+02 -.488E+02 0.719E+00 0.261E+02 0.491E+02 -.902E+00 -.567E+00 -.104E+01 0.138E+00 -.445E-05 -.247E-04 -.134E-04
-.349E+02 -.307E+03 -.268E+03 0.323E+02 0.338E+03 0.301E+03 0.233E+01 -.305E+02 -.317E+02 -.340E-04 -.601E-04 -.502E-04
0.454E+03 -.117E+01 0.183E+03 -.501E+03 0.142E+02 -.207E+03 0.480E+02 -.137E+02 0.244E+02 0.308E-04 -.408E-05 0.116E-05
-.165E+03 0.412E+03 -.204E+03 0.195E+03 -.449E+03 0.228E+03 -.313E+02 0.383E+02 -.247E+02 0.556E-05 0.258E-05 -.144E-04
0.344E+03 -.306E+03 0.215E+03 -.376E+03 0.348E+03 -.239E+03 0.316E+02 -.410E+02 0.233E+02 0.677E-05 -.410E-04 -.795E-05
-.401E+03 0.223E+03 -.207E+03 0.452E+03 -.240E+03 0.228E+03 -.497E+02 0.167E+02 -.212E+02 -.314E-04 -.146E-04 -.245E-04
-.662E+02 0.592E+02 -.436E+02 0.697E+02 -.616E+02 0.457E+02 -.407E+01 0.284E+01 -.243E+01 -.763E-05 -.270E-06 -.763E-05
0.783E+02 -.399E+02 0.468E+02 -.819E+02 0.424E+02 -.491E+02 0.406E+01 -.277E+01 0.268E+01 0.612E-05 -.868E-05 0.640E-06
0.755E+02 -.511E+02 0.209E+02 -.809E+02 0.516E+02 -.223E+02 0.558E+01 -.457E+00 0.162E+01 -.237E-06 -.112E-04 0.693E-06
0.539E+02 -.875E+02 0.600E+01 -.562E+02 0.923E+02 -.679E+01 0.239E+01 -.506E+01 0.713E+00 -.530E-05 -.563E-05 -.188E-05
-.868E+02 0.257E+02 -.348E+02 0.922E+02 -.264E+02 0.359E+02 -.559E+01 0.568E+00 -.102E+01 0.426E-06 -.989E-05 -.258E-05
-.707E+02 0.558E+02 -.174E+02 0.731E+02 -.608E+02 0.184E+02 -.238E+01 0.524E+01 -.100E+01 -.591E-05 -.662E-05 -.624E-05
0.541E+02 -.779E+02 0.139E+02 -.587E+02 0.813E+02 -.135E+02 0.457E+01 -.344E+01 -.274E+00 0.333E-07 0.248E-05 -.763E-05
0.686E+01 -.644E+02 0.704E+02 -.804E+01 0.680E+02 -.744E+02 0.109E+01 -.365E+01 0.421E+01 0.497E-05 0.136E-05 -.819E-05
-.841E+02 0.413E+02 0.138E+02 0.885E+02 -.446E+02 -.141E+02 -.458E+01 0.333E+01 0.382E+00 0.521E-05 -.521E-05 -.704E-05
-.615E+02 0.429E+02 -.513E+02 0.628E+02 -.466E+02 0.555E+02 -.124E+01 0.382E+01 -.413E+01 0.629E-05 -.867E-05 -.335E-05
0.739E+02 0.100E+03 -.117E+02 -.787E+02 -.107E+03 0.125E+02 0.455E+01 0.619E+01 -.789E+00 0.647E-05 0.651E-05 -.867E-06
-.599E+02 -.118E+02 0.736E+02 0.634E+02 0.121E+02 -.783E+02 -.347E+01 -.302E+00 0.459E+01 0.417E-05 -.240E-05 -.841E-05
-----------------------------------------------------------------------------------------------
0.241E+01 0.246E+02 0.169E+02 0.426E-13 0.682E-12 -.142E-13 -.238E+01 -.246E+02 -.168E+02 -.326E-05 -.694E-03 -.636E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.18276 5.44783 0.25060 -0.763354 0.083149 -0.321694
20.35051 6.37224 0.37734 1.735690 0.634715 0.476550
21.40440 5.65836 1.02663 -0.000090 1.786872 -0.651500
20.92828 4.27837 1.33319 0.518356 -0.717203 0.453872
22.65392 6.30133 1.26481 0.543906 -0.242948 0.323336
22.85194 7.66829 0.89807 -1.724704 -0.698623 -0.365373
21.79258 8.39547 0.27921 0.040817 -1.643609 0.499843
20.55264 7.73895 39.99596 -0.290767 0.201860 -0.201391
22.25524 9.80447 0.05337 0.996570 -0.564964 0.448030
24.03689 8.55852 1.04952 -0.678426 0.770716 -0.414486
24.48717 11.07210 0.55216 0.451310 0.933803 0.040555
23.97518 12.38668 0.30881 -0.036078 -0.236050 0.218078
24.78142 13.54878 0.42263 -0.350897 -0.331419 -0.031542
26.15428 13.46932 0.71577 -0.667744 -1.426411 -0.393651
26.68492 12.18107 0.90751 -0.367766 -0.405499 -0.018538
25.88393 11.01955 0.83531 -0.176007 -0.194199 0.085300
27.82328 14.73590 39.66857 0.858785 -0.298689 -1.243963
27.56399 15.65167 38.63299 -0.101306 0.142112 -0.028412
28.40756 15.73220 37.50849 0.052329 -0.100628 0.263496
29.53131 14.90340 37.40259 -0.227582 0.109741 0.134029
29.80565 14.00190 38.43063 -0.030917 0.004884 0.176508
28.96334 13.91977 39.54891 0.064538 0.026400 0.011192
19.57582 4.19924 0.86514 1.299018 1.924512 -0.267440
23.64837 9.89003 0.54480 -0.492870 -0.801489 -0.045052
26.95321 14.58856 0.73458 -0.256677 0.679958 0.347542
18.10562 5.72126 39.71681 0.746361 -0.684992 0.600498
21.60207 3.40014 1.88469 -1.059359 0.538445 -0.562528
21.60548 10.69721 39.56292 -0.189922 0.657570 -0.261456
25.11201 8.23089 1.49997 0.587809 0.080672 0.180270
23.47923 5.72962 1.75517 -0.536981 0.409893 -0.331374
19.74515 8.29057 39.46571 0.410340 -0.283602 0.364637
22.92385 12.48692 0.01479 0.218157 0.118052 0.173179
24.31454 14.53430 0.27686 0.129650 -0.262889 -0.077243
27.75576 12.07324 1.10190 -0.224997 -0.128583 0.070997
26.34352 10.04156 1.01652 -0.010695 0.263319 -0.013775
26.68984 16.30513 38.68675 -0.031645 -0.070660 0.088595
28.19004 16.43968 36.70003 -0.085808 -0.041010 0.192330
30.68896 13.35583 38.36160 -0.152236 0.049537 0.086953
29.18877 13.19686 0.33074 0.080291 0.049896 0.054719
18.98275 3.39200 0.96665 -0.274812 -0.352318 -0.013269
30.18616 14.96112 36.53312 -0.002290 0.019680 -0.047820
-----------------------------------------------------------------------------------
total drift: 0.030434 -0.036256 0.010484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.5679968614 eV
energy without entropy= -291.5805717244 energy(sigma->0) = -291.57218848
d Force = 0.6866805E+00[-0.363E+00, 0.174E+01] d Energy = 0.7416765E+00-0.550E-01
d Force =-0.2606377E+03[-0.268E+03,-0.253E+03] d Ewald =-0.2605400E+03-0.977E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.741677 1 .order -0.686680 -1.736515 0.363154
(g-gl).g = 0.205E+01 g.g = 0.204E+01 gl.gl = 0.159E+02
g(Force) = 0.204E+01 g(Stress)= 0.000E+00 ortho =-0.118E-01
gamma = 0.12900
trial = 0.85187
opt step = 0.72185 (harmonic = 0.70453) maximal distance =0.07043588
next E = -291.595516 (d E = -0.76920)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1609302E-01 (-0.5453124E+00)
number of electron 140.0000031 magnetization
augmentation part 5.8478090 magnetization
free energy = -0.291584080452E+03 energy without entropy= -0.291596736587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1203579E-01 (-0.1814259E-01)
number of electron 140.0000031 magnetization
augmentation part 5.8479169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
0.7891
free energy = -0.291596116244E+03 energy without entropy= -0.291608801413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2009782E-02 (-0.7939710E-03)
number of electron 140.0000032 magnetization
augmentation part 5.8430990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
0.8327 1.6429
free energy = -0.291594106462E+03 energy without entropy= -0.291606873361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1038365E-02 (-0.4132055E-03)
number of electron 140.0000032 magnetization
augmentation part 5.8432212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.1962 0.8655 0.8655
free energy = -0.291595144827E+03 energy without entropy= -0.291607935581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9899349E-04 (-0.5062447E-04)
number of electron 140.0000032 magnetization
augmentation part 5.8441135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
2.3928 0.8645 0.9783 0.9783
free energy = -0.291595243821E+03 energy without entropy= -0.291608006878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2499991E-04 (-0.1064925E-04)
number of electron 140.0000032 magnetization
augmentation part 5.8439916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
2.4805 1.1838 1.1838 0.8709 0.8709
free energy = -0.291595268821E+03 energy without entropy= -0.291608034906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1752469E-04 (-0.1002535E-05)
number of electron 140.0000032 magnetization
augmentation part 5.8440200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
2.5015 1.6638 0.9141 0.9141 0.8442 1.1615
free energy = -0.291595286345E+03 energy without entropy= -0.291608055342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1802527E-04 (-0.5201351E-06)
number of electron 140.0000032 magnetization
augmentation part 5.8440735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
2.5170 1.8294 1.2371 0.8955 0.8955 0.9845 0.9845
free energy = -0.291595304371E+03 energy without entropy= -0.291608072697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1565391E-04 (-0.2754276E-06)
number of electron 140.0000032 magnetization
augmentation part 5.8440580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
2.5164 1.8437 1.8437 1.0407 0.8895 0.8895 0.9659 0.9659
free energy = -0.291595320024E+03 energy without entropy= -0.291608087950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1669518E-04 (-0.1519838E-06)
number of electron 140.0000032 magnetization
augmentation part 5.8440637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
2.4992 2.4992 1.7427 1.2675 1.0103 1.0103 0.8685 0.8919 0.8919
free energy = -0.291595336720E+03 energy without entropy= -0.291608105484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1397270E-04 (-0.9919170E-07)
number of electron 140.0000032 magnetization
augmentation part 5.8440671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
3.1608 2.4926 1.8112 1.8112 1.0010 1.0010 0.9921 0.9921 0.9383 0.9383
free energy = -0.291595350692E+03 energy without entropy= -0.291608121101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1463115E-04 (-0.1049885E-06)
number of electron 140.0000032 magnetization
augmentation part 5.8440650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
4.1025 2.5487 2.0838 1.4334 1.4334 1.0110 1.0110 0.9610 0.9610 0.9647
0.9647
free energy = -0.291595365324E+03 energy without entropy= -0.291608137939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.9497551E-05 (-0.7074892E-07)
number of electron 140.0000032 magnetization
augmentation part 5.8440650 magnetization
free energy = -0.291595374821E+03 energy without entropy= -0.291608148303E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.5438 2 -60.5868 3 -60.5540 4 -62.4924 5 -60.4449
6 -60.5993 7 -60.6225 8 -60.4906 9 -62.5470 10 -62.5128
11 -60.5206 12 -59.2936 13 -59.2403 14 -60.5622 15 -59.2113
16 -59.2733 17 -60.4550 18 -59.0543 19 -59.0503 20 -58.9348
21 -59.0386 22 -59.0417 23 -75.6090 24 -75.7281 25 -81.6385
26 -81.1044 27 -81.0386 28 -81.2696 29 -81.2328 30 -42.9261
31 -42.9885 32 -42.2261 33 -42.3777 34 -42.5127 35 -42.2200
36 -42.3073 37 -42.2468 38 -42.2515 39 -42.4601 40 -45.5170
41 -42.2516
E-fermi : -5.7832 XC(G=0): -0.1243 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4710 2.00000
2 -27.2117 2.00000
3 -27.1560 2.00000
4 -27.0989 2.00000
5 -26.8168 2.00000
6 -24.2758 2.00000
7 -24.1909 2.00000
8 -22.4792 2.00000
9 -21.5475 2.00000
10 -21.2767 2.00000
11 -20.5686 2.00000
12 -19.7684 2.00000
13 -19.1532 2.00000
14 -18.7533 2.00000
15 -18.5952 2.00000
16 -18.4461 2.00000
17 -17.5833 2.00000
18 -17.5116 2.00000
19 -16.5178 2.00000
20 -16.0469 2.00000
21 -15.7479 2.00000
22 -15.2364 2.00000
23 -15.1879 2.00000
24 -14.9216 2.00000
25 -14.8952 2.00000
26 -14.3626 2.00000
27 -13.6954 2.00000
28 -13.6310 2.00000
29 -13.2583 2.00000
30 -12.8186 2.00000
31 -12.4519 2.00000
32 -12.2175 2.00000
33 -12.0099 2.00000
34 -11.9567 2.00000
35 -11.9184 2.00000
36 -11.8994 2.00000
37 -11.5658 2.00000
38 -11.5041 2.00000
39 -11.4295 2.00000
40 -11.2547 2.00000
41 -11.1755 2.00000
42 -11.0901 2.00000
43 -10.9915 2.00000
44 -10.8326 2.00000
45 -10.8277 2.00000
46 -10.6097 2.00000
47 -10.4470 2.00000
48 -10.3692 2.00000
49 -10.2752 2.00000
50 -10.1833 2.00000
51 -9.9344 2.00000
52 -9.6874 2.00000
53 -9.4080 2.00000
54 -9.0761 2.00000
55 -9.0065 2.00000
56 -8.8413 2.00000
57 -8.4362 2.00000
58 -8.0612 2.00000
59 -7.8768 2.00000
60 -7.6415 2.00000
61 -7.5999 2.00000
62 -7.4294 2.00000
63 -7.3803 2.00000
64 -7.1277 2.00000
65 -6.8723 2.00000
66 -6.7836 2.00000
67 -6.6486 2.00000
68 -6.4728 2.00001
69 -6.2675 2.00326
70 -5.9501 1.99673
71 -4.3756 -0.00000
72 -3.4383 -0.00000
73 -3.0804 -0.00000
74 -1.7877 -0.00000
75 -1.6921 -0.00000
76 -1.3545 -0.00000
77 -1.3219 -0.00000
78 -0.8303 -0.00000
79 -0.6147 -0.00000
80 -0.4838 -0.00000
81 -0.4621 -0.00000
82 -0.3386 0.00000
83 -0.2364 0.00000
84 -0.1513 0.00000
85 -0.1275 0.00000
86 -0.0529 0.00000
87 -0.0002 0.00000
88 0.0115 0.00000
89 0.0594 0.00000
90 0.0815 0.00000
91 0.0974 0.00000
92 0.1065 0.00000
93 0.1141 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.468 13.927 -0.003 0.000 -0.002 0.008 0.001 0.008
13.927 18.528 -0.004 0.000 -0.003 0.011 0.001 0.011
-0.003 -0.004 -4.582 0.002 0.005 8.971 -0.003 -0.010
0.000 0.000 0.002 -4.585 -0.006 -0.003 8.978 0.009
-0.002 -0.003 0.005 -0.006 -4.591 -0.010 0.009 8.986
0.008 0.011 8.971 -0.003 -0.010 -19.719 0.004 0.019
0.001 0.001 -0.003 8.978 0.009 0.004 -19.734 -0.012
0.008 0.011 -0.010 0.009 8.986 0.019 -0.012 -19.740
total augmentation occupancy for first ion, spin component: 1
8.394 -3.931 0.089 -0.257 -0.550 0.016 -0.056 -0.123
-3.931 1.997 -0.005 0.150 0.363 -0.007 0.034 0.078
0.089 -0.005 1.502 -0.147 0.011 0.137 -0.028 -0.010
-0.257 0.150 -0.147 1.266 0.293 -0.028 0.101 0.049
-0.550 0.363 0.011 0.293 1.834 -0.009 0.049 0.185
0.016 -0.007 0.137 -0.028 -0.009 0.014 -0.004 -0.003
-0.056 0.034 -0.028 0.101 0.049 -0.004 0.010 0.008
-0.123 0.078 -0.010 0.049 0.185 -0.003 0.008 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10043.68962 11611.58568 104.13472 4622.21101 -3263.12420 695.40399
Hartree 11005.04862 12655.45949 3039.37551 4499.32279 -2459.34039 268.31005
E(xc) -552.47988 -553.23297 -561.36389 -0.59604 -3.78421 2.35935
Local -22555.96897-25811.86984 -4788.98543 -9160.67328 5656.03548 -922.78681
n-local -257.42736 -254.73631 -243.40624 5.54633 6.43419 -7.57557
augment 27.81595 29.83091 27.31515 1.86890 0.38082 0.06320
Kinetic 2265.34453 2294.42554 2409.95755 25.69533 66.28584 -38.63592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.5776575 -27.1376509 -11.5727681 -6.6249523 2.8875316 -2.8617085
in kB -0.5652095 -0.6793645 -0.2897129 -0.1658492 0.0722865 -0.0716401
external PRESSURE = -0.5114290 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 0.589E+02 0.194E+02 -.104E+03 -.561E+02 -.194E+02 -.265E+01 -.286E+01 -.375E-01 -.240E-03 0.254E-04 -.979E-04
0.117E+03 -.683E+01 0.499E+02 -.116E+03 0.789E+01 -.500E+02 0.844E+00 -.632E+00 0.560E+00 -.446E-04 0.757E-04 -.342E-04
-.420E+02 0.102E+03 -.497E+02 0.427E+02 -.101E+03 0.498E+02 -.811E+00 0.586E+00 -.612E+00 0.101E-03 -.157E-04 0.483E-04
0.223E+02 0.118E+03 -.339E+02 -.203E+02 -.115E+03 0.336E+02 -.185E+01 -.330E+01 0.468E+00 0.120E-03 -.207E-03 0.119E-03
-.131E+03 0.150E+03 -.953E+02 0.133E+03 -.152E+03 0.966E+02 -.190E+01 0.138E+01 -.105E+01 0.113E-03 -.925E-04 0.767E-04
-.497E+02 0.980E+02 -.477E+02 0.491E+02 -.991E+02 0.479E+02 -.791E+00 0.653E+00 -.459E+00 0.407E-04 -.114E-03 0.525E-04
0.115E+03 -.177E+02 0.505E+02 -.116E+03 0.169E+02 -.506E+02 0.986E+00 -.468E+00 0.476E+00 -.108E-03 -.726E-05 -.321E-04
0.190E+03 -.689E+02 0.998E+02 -.192E+03 0.704E+02 -.101E+03 0.199E+01 -.131E+01 0.119E+01 -.120E-03 0.638E-04 -.549E-04
0.803E+02 -.389E+01 0.312E+02 -.808E+02 -.535E+00 -.303E+02 0.153E+01 0.366E+01 -.375E+00 -.205E-03 0.192E-03 -.139E-03
-.267E+02 0.691E+02 -.344E+02 0.228E+02 -.710E+02 0.337E+02 0.297E+01 0.263E+01 0.166E+00 0.251E-03 -.148E-03 0.113E-03
-.126E+02 -.338E+02 -.299E+01 0.164E+02 0.393E+02 0.309E+01 -.360E+01 -.498E+01 -.468E-01 0.356E-04 0.225E-04 -.754E-04
0.152E+03 -.137E+03 0.303E+02 -.154E+03 0.138E+03 -.307E+02 0.216E+01 -.129E+01 0.545E+00 -.487E-04 -.425E-04 -.129E-03
0.138E+03 -.200E+03 0.961E+00 -.139E+03 0.201E+03 -.154E+01 0.496E+00 -.150E+01 0.565E+00 -.101E-03 -.156E-03 -.194E-03
0.158E+02 -.602E+02 -.825E+02 -.201E+02 0.542E+02 0.819E+02 0.374E+01 0.496E+01 0.203E+00 -.153E-03 -.281E-03 -.199E-03
-.180E+03 0.548E+02 -.923E+02 0.181E+03 -.551E+02 0.927E+02 -.146E+01 -.118E-01 -.414E+00 -.632E-04 -.185E-03 -.148E-03
-.157E+03 0.944E+02 -.503E+02 0.159E+03 -.962E+02 0.507E+02 -.195E+01 0.162E+01 -.372E+00 0.730E-05 -.966E-04 -.831E-04
-.838E+02 -.121E+03 -.144E+01 0.883E+02 0.122E+03 -.466E+01 -.393E+01 -.789E+00 0.514E+01 0.488E-06 -.164E-03 -.282E-03
0.660E+02 -.213E+03 0.749E+02 -.672E+02 0.213E+03 -.753E+02 0.106E+01 -.725E+00 0.452E+00 -.500E-04 -.145E-03 -.189E-03
-.175E+02 -.177E+03 0.186E+03 0.176E+02 0.177E+03 -.187E+03 -.525E-01 -.620E+00 0.105E+01 -.351E-04 -.789E-04 -.116E-03
-.169E+03 -.520E+02 0.192E+03 0.170E+03 0.521E+02 -.193E+03 -.685E+00 -.237E-01 0.996E+00 -.126E-04 -.651E-04 -.813E-04
-.233E+03 0.682E+02 0.584E+02 0.234E+03 -.687E+02 -.588E+02 -.916E+00 0.481E+00 0.497E+00 -.627E-05 -.111E-03 -.996E-04
-.189E+03 0.567E+02 -.665E+02 0.190E+03 -.574E+02 0.672E+02 -.616E+00 0.690E+00 -.648E+00 -.330E-04 -.149E-03 -.174E-03
0.207E+03 0.280E+03 -.251E+02 -.207E+03 -.280E+03 0.246E+02 0.155E+01 0.195E+01 0.194E+00 -.194E-03 -.269E-03 0.260E-04
-.249E+02 -.475E+02 0.105E+00 0.250E+02 0.478E+02 -.207E+00 -.470E+00 -.949E+00 0.382E-01 0.597E-04 0.621E-04 -.268E-04
-.354E+02 -.306E+03 -.269E+03 0.330E+02 0.337E+03 0.301E+03 0.218E+01 -.304E+02 -.318E+02 -.102E-03 -.237E-03 -.233E-03
0.453E+03 -.148E+01 0.183E+03 -.500E+03 0.147E+02 -.207E+03 0.482E+02 -.139E+02 0.246E+02 -.465E-03 0.136E-03 -.227E-03
-.165E+03 0.411E+03 -.203E+03 0.195E+03 -.449E+03 0.228E+03 -.315E+02 0.385E+02 -.248E+02 0.325E-03 -.394E-03 0.260E-03
0.343E+03 -.304E+03 0.215E+03 -.375E+03 0.346E+03 -.238E+03 0.316E+02 -.409E+02 0.233E+02 -.345E-03 0.284E-03 -.220E-03
-.399E+03 0.223E+03 -.206E+03 0.449E+03 -.239E+03 0.228E+03 -.496E+02 0.167E+02 -.213E+02 0.379E-03 -.280E-03 0.170E-03
-.663E+02 0.593E+02 -.436E+02 0.700E+02 -.618E+02 0.458E+02 -.412E+01 0.287E+01 -.245E+01 0.439E-04 -.356E-04 0.282E-04
0.783E+02 -.400E+02 0.468E+02 -.820E+02 0.425E+02 -.492E+02 0.408E+01 -.279E+01 0.270E+01 -.477E-04 0.264E-04 -.229E-04
0.755E+02 -.509E+02 0.208E+02 -.809E+02 0.514E+02 -.223E+02 0.560E+01 -.451E+00 0.162E+01 -.245E-04 -.623E-05 -.320E-04
0.538E+02 -.875E+02 0.598E+01 -.561E+02 0.924E+02 -.677E+01 0.238E+01 -.508E+01 0.709E+00 -.305E-04 -.472E-04 -.562E-04
-.868E+02 0.256E+02 -.347E+02 0.922E+02 -.263E+02 0.358E+02 -.560E+01 0.558E+00 -.102E+01 -.158E-04 -.567E-04 -.375E-04
-.705E+02 0.559E+02 -.173E+02 0.729E+02 -.609E+02 0.183E+02 -.238E+01 0.526E+01 -.999E+00 0.103E-04 -.367E-04 -.843E-05
0.541E+02 -.778E+02 0.138E+02 -.588E+02 0.812E+02 -.134E+02 0.459E+01 -.344E+01 -.289E+00 -.192E-04 -.360E-04 -.575E-04
0.688E+01 -.644E+02 0.704E+02 -.805E+01 0.681E+02 -.744E+02 0.110E+01 -.366E+01 0.421E+01 -.107E-04 -.629E-05 -.328E-04
-.841E+02 0.413E+02 0.138E+02 0.886E+02 -.446E+02 -.141E+02 -.459E+01 0.333E+01 0.380E+00 0.112E-04 -.339E-04 -.187E-04
-.613E+02 0.429E+02 -.513E+02 0.627E+02 -.466E+02 0.555E+02 -.123E+01 0.382E+01 -.414E+01 -.222E-05 -.493E-04 -.448E-04
0.730E+02 0.991E+02 -.116E+02 -.774E+02 -.105E+03 0.123E+02 0.438E+01 0.596E+01 -.761E+00 -.377E-04 -.551E-04 0.660E-05
-.600E+02 -.118E+02 0.737E+02 0.634E+02 0.121E+02 -.783E+02 -.347E+01 -.299E+00 0.460E+01 0.449E-05 -.963E-05 -.179E-04
-----------------------------------------------------------------------------------------------
0.277E+01 0.247E+02 0.170E+02 -.149E-12 -.338E-13 0.568E-13 -.275E+01 -.247E+02 -.170E+02 -.101E-02 -.273E-02 -.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.17198 5.45200 0.24493 -0.250028 -0.050774 -0.074310
20.35449 6.37611 0.37792 1.367785 0.427772 0.395044
21.40656 5.66288 1.02567 -0.054314 1.401852 -0.528327
20.93688 4.27028 1.33912 0.156326 -0.298851 0.172784
22.65646 6.29958 1.26674 0.398136 -0.170644 0.229267
22.84826 7.66350 0.89722 -1.360757 -0.469114 -0.291425
21.78977 8.39099 0.28051 0.105464 -1.274470 0.392984
20.55028 7.74054 39.99405 -0.190836 0.134344 -0.127188
22.24885 9.81191 0.04928 1.039806 -0.764924 0.525332
24.04606 8.55448 1.05312 -0.918677 0.754816 -0.482636
24.49237 11.07951 0.55138 0.257946 0.615317 0.049757
23.97443 12.38858 0.30730 -0.003094 -0.243823 0.222102
24.77865 13.54913 0.42195 -0.235407 -0.294271 -0.014522
26.15133 13.46634 0.71659 -0.486842 -1.121501 -0.366216
26.68616 12.17966 0.90753 -0.339001 -0.316564 -0.017511
25.88681 11.01936 0.83600 -0.221381 -0.149292 0.055332
27.82634 14.73704 39.66543 0.627694 -0.294331 -0.960365
27.56470 15.65274 38.63051 -0.097979 0.093211 0.032558
28.40813 15.73167 37.50696 0.029330 -0.069703 0.254018
29.53118 14.90370 37.40312 -0.189359 0.085435 0.103999
29.80591 14.00133 38.43004 -0.029322 0.014068 0.163222
28.96437 13.91912 39.54775 0.029596 0.037799 0.033644
19.57351 4.19576 0.86557 1.105584 1.638461 -0.226806
23.64803 9.89016 0.54601 -0.386809 -0.648206 -0.063681
26.95412 14.59635 0.74569 -0.225132 0.397495 0.043875
18.09830 5.72667 39.71164 0.705607 -0.681620 0.582242
21.60998 3.39534 1.88917 -1.021210 0.490367 -0.532482
21.59712 10.70526 39.55747 -0.022211 0.444480 -0.139157
25.12227 8.22599 1.50488 0.355439 0.154089 0.077176
23.47843 5.72988 1.75478 -0.444757 0.347232 -0.276541
19.74497 8.29083 39.46483 0.355146 -0.248296 0.330357
22.92406 12.48643 0.01405 0.178938 0.113103 0.162415
24.31417 14.53467 0.27749 0.117752 -0.230777 -0.079473
27.75710 12.07377 1.10110 -0.219750 -0.120461 0.077039
26.34317 10.04111 1.01635 0.002531 0.230058 -0.007075
26.69059 16.30485 38.68630 -0.044080 -0.052872 0.084397
28.19041 16.43975 36.69962 -0.079822 -0.038532 0.174873
30.68900 13.35624 38.36133 -0.132360 0.035126 0.079838
29.18789 13.19664 0.33005 0.087354 0.046383 0.061330
18.97346 3.37931 0.96863 0.027070 0.055874 -0.062912
30.18580 14.96089 36.53370 0.005625 0.021744 -0.052961
-----------------------------------------------------------------------------------
total drift: 0.021518 -0.033067 0.008485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.5953748211 eV
energy without entropy= -291.6081483029 energy(sigma->0) = -291.59963265
d Force = 0.2763769E-01[-0.154E-03, 0.554E-01] d Energy = 0.2737796E-01 0.260E-03
d Force = 0.4078802E+02[ 0.406E+02, 0.410E+02] d Ewald = 0.4078767E+02 0.351E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5443645E+00 (-0.2148252E+02)
number of electron 140.0000097 magnetization
augmentation part 5.9104667 magnetization
free energy = -0.291051000787E+03 energy without entropy= -0.291064146901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4875512E+00 (-0.6571213E+00)
number of electron 140.0000094 magnetization
augmentation part 5.8957764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
0.8592
free energy = -0.291538551956E+03 energy without entropy= -0.291550773252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.7647251E-01 (-0.2456250E-01)
number of electron 140.0000094 magnetization
augmentation part 5.9229704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
0.9452 1.5220
free energy = -0.291462079446E+03 energy without entropy= -0.291474692585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3578355E-02 (-0.1446561E-01)
number of electron 140.0000095 magnetization
augmentation part 5.9154241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
2.2089 0.8842 0.8842
free energy = -0.291458501091E+03 energy without entropy= -0.291471767870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3922811E-02 (-0.1839637E-02)
number of electron 140.0000095 magnetization
augmentation part 5.9121573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.3726 1.0570 1.0570 0.8486
free energy = -0.291462423902E+03 energy without entropy= -0.291475594090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1533764E-03 (-0.3860492E-03)
number of electron 140.0000095 magnetization
augmentation part 5.9116610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.3654 0.8927 0.8927 1.1840 1.1840
free energy = -0.291462577278E+03 energy without entropy= -0.291475646901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2221684E-03 (-0.6320945E-04)
number of electron 140.0000095 magnetization
augmentation part 5.9111333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.4421 1.3442 1.3442 0.9699 1.0184 1.0184
free energy = -0.291462799447E+03 energy without entropy= -0.291475933228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4631699E-03 (-0.1284322E-04)
number of electron 140.0000095 magnetization
augmentation part 5.9114656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
2.4232 1.9862 1.1608 1.1608 0.9873 0.9367 0.9367
free energy = -0.291463262617E+03 energy without entropy= -0.291476429726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3780165E-03 (-0.6526868E-05)
number of electron 140.0000095 magnetization
augmentation part 5.9114201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
2.5712 1.9433 1.7306 1.0692 1.0692 1.0770 0.8961 0.8961
free energy = -0.291463640633E+03 energy without entropy= -0.291476829379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4847706E-03 (-0.3583063E-05)
number of electron 140.0000095 magnetization
augmentation part 5.9114200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
3.2143 2.5217 1.4989 1.4989 1.0828 1.0828 0.9001 0.8858 0.8858
free energy = -0.291464125404E+03 energy without entropy= -0.291477340855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4462509E-03 (-0.4373771E-05)
number of electron 140.0000095 magnetization
augmentation part 5.9113921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
4.3093 2.4959 1.7914 1.7914 1.0718 1.0718 1.0425 0.9494 0.9018 0.9018
free energy = -0.291464571655E+03 energy without entropy= -0.291477819708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3746272E-03 (-0.3769935E-05)
number of electron 140.0000095 magnetization
augmentation part 5.9113937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
4.9584 2.5475 1.8918 1.7526 1.0803 1.0803 1.2162 0.9797 0.9797 0.8912
0.8912
free energy = -0.291464946282E+03 energy without entropy= -0.291478217985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1412961E-03 (-0.9174536E-06)
number of electron 140.0000095 magnetization
augmentation part 5.9113938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
5.0648 2.5570 1.8486 1.8486 1.0636 1.0636 1.0615 1.0615 1.0460 0.9265
0.9265 0.8007
free energy = -0.291465087578E+03 energy without entropy= -0.291478359814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.5014015E-04 (-0.1866928E-06)
number of electron 140.0000095 magnetization
augmentation part 5.9113867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7786
6.2713 2.7295 2.4282 2.0606 1.1183 1.1183 1.2773 1.2773 0.9077 0.9077
0.9369 1.0441 1.0441
free energy = -0.291465137718E+03 energy without entropy= -0.291478409036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1270966E-03 (-0.5903277E-06)
number of electron 140.0000095 magnetization
augmentation part 5.9113846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
6.5077 2.8984 2.4781 1.6489 1.6489 1.1273 1.1273 1.0509 1.0509 0.8774
0.8774 0.9572 0.9738 0.9738
free energy = -0.291465264814E+03 energy without entropy= -0.291478535910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1327920E-04 (-0.9849441E-07)
number of electron 140.0000095 magnetization
augmentation part 5.9113800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7457
6.8671 2.9780 2.4370 1.4317 1.4317 1.6269 1.6269 1.2477 1.0698 1.0698
0.8860 0.8860 0.8601 0.8831 0.8831
free energy = -0.291465278094E+03 energy without entropy= -0.291478550437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3355593E-04 (-0.9361716E-07)
number of electron 140.0000095 magnetization
augmentation part 5.9113808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8115
7.2798 3.6968 2.5156 2.1893 1.7847 1.3429 1.3429 1.0955 1.0955 1.2209
0.8970 0.8970 0.9516 0.8782 0.8984 0.8984
free energy = -0.291465311650E+03 energy without entropy= -0.291478586216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2579382E-04 (-0.6731823E-07)
number of electron 140.0000095 magnetization
augmentation part 5.9113798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8353
7.7173 4.2253 2.4829 2.4829 1.2933 1.2933 1.5361 1.5361 1.0667 1.0667
0.9937 0.9937 0.8858 0.8833 0.8833 0.9296 0.9296
free energy = -0.291465337443E+03 energy without entropy= -0.291478611828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 19) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1008230E-04 (-0.2502582E-07)
number of electron 140.0000095 magnetization
augmentation part 5.9113793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8972
8.1445 4.5920 2.5220 2.5220 1.8955 1.8955 1.3758 1.3758 1.1162 1.1162
1.0543 1.0543 0.9247 0.9247 1.0129 0.8877 0.8877 0.8474
free energy = -0.291465347526E+03 energy without entropy= -0.291478621340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 20) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.9322743E-05 (-0.1591048E-07)
number of electron 140.0000095 magnetization
augmentation part 5.9113793 magnetization
free energy = -0.291465356848E+03 energy without entropy= -0.291478629626E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4553 2 -60.3139 3 -60.2851 4 -62.4365 5 -60.2800
6 -60.4036 7 -60.4270 8 -60.3237 9 -62.3498 10 -62.3268
11 -60.6632 12 -59.3569 13 -59.2793 14 -60.5846 15 -59.2570
16 -59.3452 17 -60.4386 18 -59.0627 19 -59.0660 20 -58.9642
21 -59.0679 22 -59.0627 23 -75.8937 24 -76.2215 25 -81.5337
26 -81.1025 27 -81.1353 28 -80.6634 29 -80.6783 30 -43.0751
31 -43.0622 32 -42.1925 33 -42.4304 34 -42.5287 35 -42.2517
36 -42.3978 37 -42.1924 38 -42.2760 39 -42.5084 40 -45.3489
41 -42.2005
E-fermi : -5.9263 XC(G=0): -0.1246 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8725 2.00000
2 -27.4142 2.00000
3 -27.0401 2.00000
4 -26.9418 2.00000
5 -26.1469 2.00000
6 -25.0283 2.00000
7 -24.6130 2.00000
8 -22.7220 2.00000
9 -21.8030 2.00000
10 -21.4275 2.00000
11 -20.8013 2.00000
12 -19.6176 2.00000
13 -19.3814 2.00000
14 -18.8483 2.00000
15 -18.6770 2.00000
16 -18.5448 2.00000
17 -17.7613 2.00000
18 -17.4808 2.00000
19 -16.8863 2.00000
20 -16.1891 2.00000
21 -15.9756 2.00000
22 -15.4363 2.00000
23 -15.2929 2.00000
24 -15.0995 2.00000
25 -15.0327 2.00000
26 -14.4255 2.00000
27 -13.7820 2.00000
28 -13.6636 2.00000
29 -13.3836 2.00000
30 -12.7553 2.00000
31 -12.5988 2.00000
32 -12.4347 2.00000
33 -12.3616 2.00000
34 -11.9909 2.00000
35 -11.9143 2.00000
36 -11.7520 2.00000
37 -11.5750 2.00000
38 -11.5038 2.00000
39 -11.4023 2.00000
40 -11.2640 2.00000
41 -11.1149 2.00000
42 -11.0503 2.00000
43 -10.9038 2.00000
44 -10.8513 2.00000
45 -10.6699 2.00000
46 -10.5186 2.00000
47 -10.4052 2.00000
48 -10.2662 2.00000
49 -10.2056 2.00000
50 -10.1328 2.00000
51 -9.9098 2.00000
52 -9.7935 2.00000
53 -9.4079 2.00000
54 -9.0984 2.00000
55 -9.0128 2.00000
56 -8.8375 2.00000
57 -8.4839 2.00000
58 -8.0740 2.00000
59 -7.9570 2.00000
60 -7.7315 2.00000
61 -7.4125 2.00000
62 -7.3950 2.00000
63 -7.1402 2.00000
64 -6.9558 2.00000
65 -6.7903 2.00000
66 -6.7049 2.00000
67 -6.5248 2.00019
68 -6.4631 2.00098
69 -6.4099 2.00331
70 -6.0927 1.99551
71 -4.0425 -0.00000
72 -3.3648 -0.00000
73 -2.9009 -0.00000
74 -1.8277 -0.00000
75 -1.7091 -0.00000
76 -1.3910 -0.00000
77 -1.3056 -0.00000
78 -0.8349 -0.00000
79 -0.6560 -0.00000
80 -0.5252 0.00000
81 -0.2385 0.00000
82 -0.1790 0.00000
83 -0.1352 0.00000
84 -0.0967 0.00000
85 -0.0284 0.00000
86 -0.0089 0.00000
87 0.0086 0.00000
88 0.0356 0.00000
89 0.0516 0.00000
90 0.0747 0.00000
91 0.0982 0.00000
92 0.1044 0.00000
93 0.1108 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.470 13.930 -0.004 0.000 -0.003 0.013 0.000 0.012
13.930 18.531 -0.005 0.000 -0.004 0.017 0.000 0.016
-0.004 -0.005 -4.573 0.004 0.008 8.948 -0.006 -0.014
0.000 0.000 0.004 -4.576 -0.009 -0.006 8.954 0.013
-0.003 -0.004 0.008 -0.009 -4.585 -0.014 0.013 8.967
0.013 0.017 8.948 -0.006 -0.014 -19.660 0.008 0.024
0.000 0.000 -0.006 8.954 0.013 0.008 -19.674 -0.019
0.012 0.016 -0.014 0.013 8.967 0.024 -0.019 -19.689
total augmentation occupancy for first ion, spin component: 1
9.691 -4.702 -0.107 -0.250 -0.719 -0.017 -0.054 -0.150
-4.702 2.436 0.109 0.146 0.463 0.011 0.034 0.094
-0.107 0.109 1.627 -0.192 -0.039 0.154 -0.035 -0.018
-0.250 0.146 -0.192 1.349 0.333 -0.035 0.114 0.056
-0.719 0.463 -0.039 0.333 1.945 -0.018 0.056 0.203
-0.017 0.011 0.154 -0.035 -0.018 0.016 -0.005 -0.004
-0.054 0.034 -0.035 0.114 0.056 -0.005 0.011 0.009
-0.150 0.094 -0.018 0.056 0.203 -0.004 0.009 0.026
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10159.97318 11747.90879 99.77876 4664.25926 -3309.51187 710.30864
Hartree 11098.55907 12778.84446 3065.70665 4565.50981 -2479.09246 258.53416
E(xc) -554.63779 -555.41331 -563.64591 -0.66956 -3.84970 2.40614
Local -22759.44528-26068.81321 -4813.82647 -9277.81804 5717.20482 -921.54961
n-local -260.90292 -258.18767 -246.20270 5.29845 6.74468 -7.83506
augment 27.55378 29.59533 27.16823 1.99736 0.41560 0.01936
Kinetic 2280.72156 2308.60986 2423.38128 27.65701 65.38712 -37.57008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7785437 -16.0558861 -6.2402992 -13.7657142 -2.7018096 4.3135437
in kB -0.1696942 -0.4019434 -0.1562198 -0.3446112 -0.0676372 0.1079853
external PRESSURE = -0.2426191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 0.444E+02 0.247E+02 -.102E+03 -.398E+02 -.247E+02 -.211E+01 -.296E+01 0.220E+00 0.218E-04 -.348E-04 0.224E-04
0.125E+03 -.142E+02 0.560E+02 -.126E+03 0.163E+02 -.573E+02 0.463E+00 -.729E-01 0.251E+00 -.252E-04 -.142E-04 -.104E-05
-.525E+02 0.106E+03 -.551E+02 0.549E+02 -.107E+03 0.563E+02 -.693E-01 0.332E+00 -.268E+00 -.154E-04 -.286E-04 0.824E-05
0.113E+02 0.111E+03 -.360E+02 -.872E+01 -.106E+03 0.349E+02 -.204E+01 -.284E+01 0.218E+00 -.430E-04 -.247E-05 -.131E-04
-.139E+03 0.156E+03 -.996E+02 0.141E+03 -.157E+03 0.101E+03 -.242E+01 0.188E+01 -.133E+01 -.327E-05 0.262E-04 -.703E-05
-.583E+02 0.106E+03 -.558E+02 0.590E+02 -.108E+03 0.569E+02 0.278E+00 0.968E+00 -.288E+00 -.954E-05 -.972E-05 0.570E-06
0.127E+03 -.223E+02 0.584E+02 -.129E+03 0.220E+02 -.594E+02 0.935E+00 0.478E+00 0.290E+00 -.175E-04 -.133E-04 -.117E-05
0.197E+03 -.753E+02 0.104E+03 -.199E+03 0.765E+02 -.105E+03 0.252E+01 -.144E+01 0.138E+01 0.207E-04 0.133E-04 0.601E-05
0.103E+03 -.185E+02 0.449E+02 -.108E+03 0.171E+02 -.464E+02 0.188E+01 0.421E+01 -.437E+00 -.830E-04 -.629E-04 -.806E-05
-.455E+02 0.853E+02 -.479E+02 0.454E+02 -.903E+02 0.495E+02 0.341E+01 0.301E+01 0.926E-01 -.280E-04 -.952E-04 0.186E-04
-.974E+01 -.315E+02 -.463E+01 0.139E+02 0.372E+02 0.484E+01 -.385E+01 -.562E+01 -.152E+00 0.214E-04 0.492E-04 0.126E-05
0.154E+03 -.140E+03 0.275E+02 -.156E+03 0.142E+03 -.280E+02 0.215E+01 -.120E+01 0.509E+00 -.149E-04 -.224E-04 0.128E-04
0.141E+03 -.203E+03 0.994E-02 -.142E+03 0.204E+03 -.603E+00 0.424E+00 -.175E+01 0.484E+00 -.390E-04 -.262E-04 0.128E-04
0.955E+01 -.643E+02 -.795E+02 -.134E+02 0.593E+02 0.789E+02 0.366E+01 0.532E+01 0.215E+00 0.916E-05 0.373E-04 0.105E-04
-.184E+03 0.569E+02 -.951E+02 0.185E+03 -.578E+02 0.957E+02 -.132E+01 -.100E+00 -.521E+00 -.326E-04 -.285E-04 0.318E-05
-.159E+03 0.942E+02 -.511E+02 0.161E+03 -.963E+02 0.517E+02 -.189E+01 0.185E+01 -.364E+00 -.351E-04 -.140E-04 -.622E-05
-.823E+02 -.117E+03 -.219E+01 0.860E+02 0.118E+03 -.322E+01 -.434E+01 -.603E+00 0.539E+01 -.720E-04 -.297E-04 0.660E-04
0.678E+02 -.217E+03 0.745E+02 -.690E+02 0.218E+03 -.752E+02 0.140E+01 -.860E+00 0.421E-01 0.116E-04 -.527E-04 0.236E-04
-.184E+02 -.179E+03 0.186E+03 0.183E+02 0.180E+03 -.187E+03 -.806E-01 -.503E+00 0.702E+00 -.453E-05 -.439E-04 0.311E-04
-.171E+03 -.512E+02 0.195E+03 0.171E+03 0.511E+02 -.195E+03 -.497E+00 -.615E-01 0.110E+01 -.429E-04 -.114E-04 0.244E-04
-.235E+03 0.672E+02 0.589E+02 0.236E+03 -.676E+02 -.594E+02 -.877E+00 0.467E+00 0.357E+00 -.564E-04 0.170E-04 0.359E-05
-.194E+03 0.585E+02 -.702E+02 0.195E+03 -.596E+02 0.709E+02 -.467E+00 0.511E+00 -.873E+00 -.601E-04 0.172E-04 -.867E-05
0.216E+03 0.294E+03 -.265E+02 -.219E+03 -.299E+03 0.266E+02 0.142E+01 0.190E+01 0.115E+00 0.227E-04 0.149E-04 0.463E-05
-.424E+02 -.698E+02 0.465E+01 0.456E+02 0.743E+02 -.532E+01 -.293E+01 -.396E+01 0.651E+00 0.236E-04 0.316E-04 0.765E-05
-.300E+02 -.304E+03 -.262E+03 0.259E+02 0.335E+03 0.292E+03 0.375E+01 -.308E+02 -.300E+02 0.983E-05 -.246E-05 0.347E-04
0.474E+03 -.458E-01 0.190E+03 -.527E+03 0.138E+02 -.216E+03 0.506E+02 -.136E+02 0.253E+02 0.737E-04 0.127E-04 0.207E-04
-.171E+03 0.432E+03 -.214E+03 0.205E+03 -.475E+03 0.241E+03 -.326E+02 0.411E+02 -.261E+02 -.267E-04 0.651E-04 -.328E-04
0.340E+03 -.297E+03 0.211E+03 -.368E+03 0.332E+03 -.231E+03 0.295E+02 -.377E+02 0.214E+02 0.332E-04 -.375E-04 0.349E-04
-.392E+03 0.223E+03 -.204E+03 0.436E+03 -.238E+03 0.222E+03 -.462E+02 0.161E+02 -.197E+02 -.718E-04 0.298E-04 -.387E-04
-.680E+02 0.606E+02 -.447E+02 0.726E+02 -.637E+02 0.474E+02 -.443E+01 0.308E+01 -.263E+01 -.696E-05 0.538E-05 -.374E-05
0.800E+02 -.412E+02 0.475E+02 -.845E+02 0.442E+02 -.503E+02 0.433E+01 -.297E+01 0.283E+01 0.711E-05 -.296E-05 0.425E-05
0.760E+02 -.520E+02 0.210E+02 -.815E+02 0.526E+02 -.225E+02 0.560E+01 -.576E+00 0.166E+01 0.277E-05 -.749E-05 0.654E-05
0.538E+02 -.878E+02 0.630E+01 -.560E+02 0.926E+02 -.711E+01 0.234E+01 -.509E+01 0.747E+00 -.200E-05 -.144E-04 0.676E-05
-.870E+02 0.253E+02 -.353E+02 0.921E+02 -.260E+02 0.364E+02 -.551E+01 0.537E+00 -.104E+01 -.194E-04 -.354E-05 -.629E-06
-.719E+02 0.562E+02 -.177E+02 0.744E+02 -.614E+02 0.188E+02 -.255E+01 0.529E+01 -.103E+01 -.115E-04 -.121E-05 -.424E-05
0.544E+02 -.783E+02 0.138E+02 -.591E+02 0.817E+02 -.134E+02 0.461E+01 -.348E+01 -.245E+00 0.226E-05 -.106E-04 0.540E-05
0.696E+01 -.643E+02 0.704E+02 -.810E+01 0.677E+02 -.742E+02 0.110E+01 -.358E+01 0.417E+01 -.208E-05 -.657E-05 0.107E-05
-.842E+02 0.415E+02 0.140E+02 0.887E+02 -.448E+02 -.143E+02 -.458E+01 0.336E+01 0.410E+00 -.384E-05 -.931E-06 -.220E-05
-.617E+02 0.428E+02 -.518E+02 0.630E+02 -.465E+02 0.560E+02 -.129E+01 0.380E+01 -.409E+01 -.143E-04 0.548E-05 -.374E-05
0.732E+02 0.998E+02 -.114E+02 -.765E+02 -.104E+03 0.119E+02 0.395E+01 0.543E+01 -.679E+00 0.216E-04 0.273E-04 -.295E-05
-.597E+02 -.117E+02 0.732E+02 0.629E+02 0.120E+02 -.774E+02 -.340E+01 -.281E+00 0.446E+01 -.654E-05 -.513E-05 -.192E-06
-----------------------------------------------------------------------------------------------
-.886E+00 0.205E+02 0.168E+02 -.568E-13 0.409E-13 0.128E-12 0.861E+00 -.205E+02 -.168E+02 -.466E-03 -.230E-03 0.237E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.20320 5.43403 0.26365 2.121913 1.610589 0.266418
20.39378 6.37835 0.39142 -0.898550 1.939757 -0.973949
21.39614 5.70144 1.00829 2.339846 -0.294970 0.936018
20.91024 4.28931 1.32334 0.562281 3.043548 -0.874986
22.66261 6.29946 1.26851 -0.575246 0.360453 -0.251082
22.80812 7.66313 0.88884 1.029620 -1.443788 0.825504
21.80472 8.35733 0.29122 -1.742823 0.208366 -0.676020
20.55171 7.73983 39.99627 0.427246 -0.202240 0.200312
22.31473 9.75301 0.08587 -2.972771 2.823177 -1.952368
23.97438 8.59999 1.02013 3.330573 -2.017798 1.668989
24.48277 11.07571 0.55635 0.254096 0.073818 0.057577
23.97719 12.37161 0.32192 -0.540370 0.415176 0.002562
24.77986 13.53606 0.42396 -0.609629 -0.457722 -0.108723
26.14320 13.43306 0.69886 -0.169170 0.338830 -0.397841
26.66792 12.17245 0.90674 0.238448 -1.050901 0.066236
25.86698 11.01415 0.83555 0.173324 -0.244328 0.170513
27.83964 14.72095 39.63919 -0.636991 0.076787 -0.021157
27.55810 15.65239 38.64126 0.256291 0.160442 -0.567624
28.40711 15.73092 37.52292 -0.196974 0.311691 -0.144985
29.52413 14.90596 37.40521 0.225991 -0.181512 0.140227
29.80373 14.00408 38.43878 0.081176 0.101055 -0.154269
28.96161 13.92314 39.55351 0.864487 -0.582833 -0.159925
19.62638 4.27432 0.85486 -1.827291 -2.573759 0.304389
23.63393 9.86383 0.53886 0.297662 0.541266 -0.014243
26.94167 14.58240 0.70494 -0.343790 0.021513 0.200272
18.15442 5.67884 39.75460 -2.319287 0.106996 -0.918445
21.53904 3.43320 1.85083 1.110927 -2.448745 1.301260
21.62820 10.69218 39.57275 1.638126 -2.028720 1.148631
25.09723 8.25086 1.48918 -2.184520 0.868810 -0.932473
23.46377 5.74273 1.74525 0.156381 -0.048632 0.078088
19.75981 8.27995 39.48137 -0.100995 0.077637 0.011227
22.93039 12.49281 0.02333 0.144191 -0.031726 0.186886
24.32027 14.52405 0.27191 0.131915 -0.301661 -0.062134
27.74320 12.06693 1.10720 -0.389536 -0.135553 0.023463
26.34460 10.05202 1.01673 -0.076502 -0.000524 0.020151
26.68595 16.30383 38.69138 -0.086998 -0.083748 0.165715
28.18581 16.43796 36.70817 -0.041152 -0.110767 0.303234
30.68357 13.35606 38.36555 -0.099802 0.043643 0.091405
29.19475 13.19931 0.33513 -0.011687 0.123547 0.029599
19.01007 3.43003 0.95857 0.668199 0.977596 -0.194091
30.18740 14.96264 36.52938 -0.228611 0.015228 0.205639
-----------------------------------------------------------------------------------
total drift: -0.025865 -0.038713 -0.013190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.4653568485 eV
energy without entropy= -291.4786296264 energy(sigma->0) = -291.46978111
d Force =-0.1816281E+00[-0.139E+01, 0.103E+01] d Energy =-0.1300180E+00-0.516E-01
d Force =-0.2483308E+03[-0.256E+03,-0.241E+03] d Ewald =-0.2482507E+03-0.801E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.130018 1 .order 0.181628 -1.026729 1.389986
(g-gl).g = 0.123E+01 g.g = 0.124E+01 gl.gl = 0.204E+01
g(Force) = 0.124E+01 g(Stress)= 0.000E+00 ortho = 0.118E-02
gamma = 0.60181
trial = 0.82586
opt step = 0.37712 (harmonic = 0.35086) maximal distance =0.03587301
next E = -291.834710 (d E = -0.23934)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2361924E+00 (-0.6371287E+01)
number of electron 140.0000051 magnetization
augmentation part 5.8736606 magnetization
free energy = -0.291701539900E+03 energy without entropy= -0.291714823002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1533297E+00 (-0.2285470E+00)
number of electron 140.0000052 magnetization
augmentation part 5.8945373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
0.7305
free energy = -0.291854869632E+03 energy without entropy= -0.291868462557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2591513E-01 (-0.8628923E-02)
number of electron 140.0000052 magnetization
augmentation part 5.8731120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
0.8914 1.5611
free energy = -0.291828954502E+03 energy without entropy= -0.291842431622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2754107E-02 (-0.6471779E-02)
number of electron 140.0000052 magnetization
augmentation part 5.8670223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
2.1340 0.8878 0.8878
free energy = -0.291831708608E+03 energy without entropy= -0.291844976124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1007523E-02 (-0.9316034E-03)
number of electron 140.0000052 magnetization
augmentation part 5.8722133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
2.3957 0.9798 0.9798 0.9503
free energy = -0.291832716131E+03 energy without entropy= -0.291846168292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2322888E-03 (-0.1758424E-03)
number of electron 140.0000052 magnetization
augmentation part 5.8729271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
2.3698 0.9820 0.9820 1.1284 1.1284
free energy = -0.291832948420E+03 energy without entropy= -0.291846519911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1165439E-03 (-0.2138421E-04)
number of electron 140.0000052 magnetization
augmentation part 5.8725376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
2.4700 1.5659 1.3412 0.9259 0.9259 0.8303
free energy = -0.291833064964E+03 energy without entropy= -0.291846629897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1472227E-03 (-0.4856657E-05)
number of electron 140.0000052 magnetization
augmentation part 5.8724682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
2.5149 1.8902 1.2177 0.9794 0.9794 0.8978 0.8978
free energy = -0.291833212187E+03 energy without entropy= -0.291846810940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1333265E-03 (-0.2307061E-05)
number of electron 140.0000052 magnetization
augmentation part 5.8726085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
2.6756 2.1085 1.2018 1.2018 0.9771 0.9771 0.9895 0.9895
free energy = -0.291833345513E+03 energy without entropy= -0.291846981003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1796471E-03 (-0.1462647E-05)
number of electron 140.0000052 magnetization
augmentation part 5.8726855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
2.6711 2.6711 1.4888 1.4888 1.0098 1.0098 0.8592 0.9112 0.9112
free energy = -0.291833525160E+03 energy without entropy= -0.291847192265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1367381E-03 (-0.1090369E-05)
number of electron 140.0000052 magnetization
augmentation part 5.8726925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
3.5365 2.5242 1.7545 1.1245 1.1245 1.2540 0.9464 0.9464 0.8719 0.8719
free energy = -0.291833661898E+03 energy without entropy= -0.291847354204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.1085646E-03 (-0.8543390E-06)
number of electron 140.0000052 magnetization
augmentation part 5.8726682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6084
4.4198 2.6228 1.7809 1.7809 1.1228 1.1228 0.9072 0.9983 0.9983 0.9691
0.9691
free energy = -0.291833770463E+03 energy without entropy= -0.291847483909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.9310555E-04 (-0.5227263E-06)
number of electron 140.0000052 magnetization
augmentation part 5.8726562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
5.3751 2.6151 2.0146 2.0146 1.1804 1.1804 0.9813 0.9813 1.0801 0.9492
0.9492 0.8684
free energy = -0.291833863568E+03 energy without entropy= -0.291847591870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.4810678E-04 (-0.2644001E-06)
number of electron 140.0000052 magnetization
augmentation part 5.8726614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7490
6.1522 2.6957 2.1088 2.1088 1.5419 1.2733 1.0664 1.0664 0.9861 0.9861
0.8886 0.9311 0.9311
free energy = -0.291833911675E+03 energy without entropy= -0.291847647014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3290476E-04 (-0.1588271E-06)
number of electron 140.0000052 magnetization
augmentation part 5.8726644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
7.0335 3.2192 2.3824 2.0193 1.8796 1.1131 1.1131 0.9894 0.9894 1.1063
1.1063 0.8720 0.9651 0.9651
free energy = -0.291833944580E+03 energy without entropy= -0.291847683703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1929887E-04 (-0.8119053E-07)
number of electron 140.0000052 magnetization
augmentation part 5.8726674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
7.5543 3.6665 2.5216 1.8210 1.7383 1.7383 1.3620 1.0655 1.0655 0.9783
0.9783 0.9346 0.9346 0.8735 0.9760
free energy = -0.291833963879E+03 energy without entropy= -0.291847704694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.9983330E-05 (-0.3830672E-07)
number of electron 140.0000052 magnetization
augmentation part 5.8726674 magnetization
free energy = -0.291833973862E+03 energy without entropy= -0.291847714976E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.5019 2 -60.4644 3 -60.4336 4 -62.4639 5 -60.3719
6 -60.5084 7 -60.5318 8 -60.4167 9 -62.4538 10 -62.4264
11 -60.5894 12 -59.3253 13 -59.2609 14 -60.5755 15 -59.2345
16 -59.3094 17 -60.4417 18 -59.0535 19 -59.0524 20 -58.9420
21 -59.0472 22 -59.0463 23 -75.7354 24 -75.9553 25 -81.5923
26 -81.1016 27 -81.0778 28 -80.9852 29 -80.9755 30 -42.9925
31 -43.0214 32 -42.2128 33 -42.4042 34 -42.5214 35 -42.2371
36 -42.3454 37 -42.2177 38 -42.2586 39 -42.4786 40 -45.4356
41 -42.2227
E-fermi : -5.8676 XC(G=0): -0.1258 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4711 2.00000
2 -27.1644 2.00000
3 -27.0885 2.00000
4 -27.0277 2.00000
5 -26.7156 2.00000
6 -24.5764 2.00000
7 -24.4929 2.00000
8 -22.5888 2.00000
9 -21.6629 2.00000
10 -21.3453 2.00000
11 -20.6707 2.00000
12 -19.7024 2.00000
13 -19.2547 2.00000
14 -18.7980 2.00000
15 -18.6287 2.00000
16 -18.4917 2.00000
17 -17.6619 2.00000
18 -17.4537 2.00000
19 -16.6740 2.00000
20 -16.1085 2.00000
21 -15.8531 2.00000
22 -15.3328 2.00000
23 -15.2323 2.00000
24 -15.0141 2.00000
25 -14.9649 2.00000
26 -14.3904 2.00000
27 -13.7526 2.00000
28 -13.6474 2.00000
29 -13.3160 2.00000
30 -12.7885 2.00000
31 -12.4427 2.00000
32 -12.3404 2.00000
33 -12.1463 2.00000
34 -11.9796 2.00000
35 -11.9238 2.00000
36 -11.8331 2.00000
37 -11.5399 2.00000
38 -11.5313 2.00000
39 -11.4142 2.00000
40 -11.2047 2.00000
41 -11.1959 2.00000
42 -11.0188 2.00000
43 -10.9950 2.00000
44 -10.8382 2.00000
45 -10.6838 2.00000
46 -10.5086 2.00000
47 -10.4716 2.00000
48 -10.3119 2.00000
49 -10.2433 2.00000
50 -10.1932 2.00000
51 -10.0264 2.00000
52 -9.7484 2.00000
53 -9.3923 2.00000
54 -9.0846 2.00000
55 -9.0063 2.00000
56 -8.8361 2.00000
57 -8.4581 2.00000
58 -8.0265 2.00000
59 -7.9582 2.00000
60 -7.7110 2.00000
61 -7.5122 2.00000
62 -7.3983 2.00000
63 -7.2188 2.00000
64 -7.1185 2.00000
65 -6.8393 2.00000
66 -6.6991 2.00000
67 -6.6403 2.00000
68 -6.4898 2.00010
69 -6.3195 2.00634
70 -6.0332 1.99356
71 -4.2231 -0.00000
72 -3.4044 -0.00000
73 -3.0084 -0.00000
74 -1.8038 -0.00000
75 -1.7038 -0.00000
76 -1.3586 -0.00000
77 -1.3212 -0.00000
78 -0.8277 -0.00000
79 -0.6283 -0.00000
80 -0.4979 0.00000
81 -0.2980 0.00000
82 -0.2368 0.00000
83 -0.2313 0.00000
84 -0.1621 0.00000
85 -0.0958 0.00000
86 -0.0319 0.00000
87 0.0027 0.00000
88 0.0088 0.00000
89 0.0496 0.00000
90 0.0775 0.00000
91 0.0972 0.00000
92 0.1032 0.00000
93 0.1113 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.469 13.928 -0.003 0.000 -0.003 0.010 0.000 0.010
13.928 18.529 -0.004 0.000 -0.003 0.013 0.001 0.013
-0.003 -0.004 -4.578 0.003 0.006 8.961 -0.004 -0.011
0.000 0.000 0.003 -4.581 -0.007 -0.004 8.968 0.011
-0.003 -0.003 0.006 -0.007 -4.588 -0.011 0.011 8.978
0.010 0.013 8.961 -0.004 -0.011 -19.693 0.006 0.021
0.000 0.001 -0.004 8.968 0.011 0.006 -19.708 -0.015
0.010 0.013 -0.011 0.011 8.978 0.021 -0.015 -19.717
total augmentation occupancy for first ion, spin component: 1
8.951 -4.262 0.004 -0.256 -0.628 0.002 -0.056 -0.136
-4.262 2.185 0.045 0.149 0.409 0.000 0.034 0.086
0.004 0.045 1.556 -0.166 -0.010 0.144 -0.031 -0.013
-0.256 0.149 -0.166 1.302 0.310 -0.031 0.106 0.052
-0.628 0.409 -0.010 0.310 1.882 -0.013 0.052 0.192
0.002 0.000 0.144 -0.031 -0.013 0.015 -0.005 -0.003
-0.056 0.034 -0.031 0.106 0.052 -0.005 0.010 0.009
-0.136 0.086 -0.013 0.052 0.192 -0.003 0.009 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10095.94994 11673.20955 101.76101 4641.65418 -3283.91397 701.71879
Hartree 11047.33581 12711.22643 3050.98832 4529.25899 -2468.43905 263.88416
E(xc) -553.41419 -554.17727 -562.35640 -0.63011 -3.81417 2.38119
Local -22648.12399-25928.34203 -4799.51510 -9213.83960 5683.95007 -922.14873
n-local -258.99663 -256.30107 -244.64057 5.42583 6.57409 -7.70160
augment 27.72371 29.74449 27.24555 1.91797 0.38370 0.05788
Kinetic 2271.86669 2300.47900 2415.69734 26.74417 65.97548 -38.25053
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2588175 -22.7610380 -9.4199930 -9.4685774 0.7161430 -0.0588432
in kB -0.4070236 -0.5698003 -0.2358203 -0.2370366 0.0179279 -0.0014731
external PRESSURE = -0.4042147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 0.525E+02 0.216E+02 -.103E+03 -.489E+02 -.216E+02 -.241E+01 -.295E+01 0.929E-01 -.476E-04 -.533E-04 0.251E-05
0.120E+03 -.101E+02 0.526E+02 -.121E+03 0.115E+02 -.532E+02 0.695E+00 -.401E+00 0.438E+00 -.619E-04 -.648E-04 -.612E-05
-.466E+02 0.104E+03 -.521E+02 0.481E+02 -.103E+03 0.526E+02 -.507E+00 0.479E+00 -.471E+00 -.179E-04 -.925E-04 0.193E-04
0.175E+02 0.115E+03 -.348E+02 -.152E+02 -.111E+03 0.341E+02 -.196E+01 -.311E+01 0.351E+00 -.251E-04 -.501E-04 0.616E-05
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0.121E+03 -.197E+02 0.540E+02 -.122E+03 0.191E+02 -.545E+02 0.983E+00 -.644E-01 0.407E+00 -.610E-05 0.174E-04 -.125E-04
0.193E+03 -.718E+02 0.102E+03 -.195E+03 0.732E+02 -.103E+03 0.223E+01 -.137E+01 0.128E+01 -.775E-04 -.298E-04 -.263E-04
0.906E+02 -.108E+02 0.375E+02 -.931E+02 0.793E+01 -.377E+02 0.174E+01 0.390E+01 -.380E+00 0.469E-04 0.555E-04 -.378E-05
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0.153E+03 -.139E+03 0.290E+02 -.155E+03 0.140E+03 -.295E+02 0.216E+01 -.125E+01 0.528E+00 0.561E-04 0.662E-04 -.675E-05
0.140E+03 -.201E+03 0.544E+00 -.141E+03 0.202E+03 -.113E+01 0.464E+00 -.162E+01 0.528E+00 0.619E-04 0.520E-04 -.121E-04
0.130E+02 -.621E+02 -.812E+02 -.170E+02 0.565E+02 0.806E+02 0.370E+01 0.512E+01 0.216E+00 0.290E-06 -.296E-04 -.192E-04
-.182E+03 0.558E+02 -.936E+02 0.183E+03 -.564E+02 0.940E+02 -.140E+01 -.462E-01 -.462E+00 0.555E-04 0.568E-04 -.475E-05
-.158E+03 0.943E+02 -.507E+02 0.160E+03 -.962E+02 0.512E+02 -.192E+01 0.173E+01 -.368E+00 0.650E-04 0.615E-04 0.496E-05
-.831E+02 -.119E+03 -.185E+01 0.873E+02 0.120E+03 -.394E+01 -.412E+01 -.701E+00 0.527E+01 0.653E-04 -.161E-05 -.866E-04
0.669E+02 -.215E+03 0.748E+02 -.680E+02 0.216E+03 -.753E+02 0.121E+01 -.786E+00 0.268E+00 0.286E-04 -.125E-04 -.140E-04
-.179E+02 -.178E+03 0.186E+03 0.179E+02 0.179E+03 -.187E+03 -.681E-01 -.566E+00 0.894E+00 0.161E-04 -.125E-04 0.527E-04
-.170E+03 -.516E+02 0.193E+03 0.170E+03 0.516E+02 -.194E+03 -.601E+00 -.414E-01 0.105E+01 -.180E-04 0.236E-04 0.634E-04
-.234E+03 0.678E+02 0.587E+02 0.235E+03 -.682E+02 -.591E+02 -.896E+00 0.472E+00 0.433E+00 -.373E-04 0.316E-04 0.288E-04
-.191E+03 0.575E+02 -.681E+02 0.192E+03 -.584E+02 0.688E+02 -.552E+00 0.610E+00 -.746E+00 0.744E-05 0.248E-05 -.222E-04
0.211E+03 0.287E+03 -.257E+02 -.213E+03 -.289E+03 0.256E+02 0.153E+01 0.198E+01 0.148E+00 -.280E-04 -.426E-04 0.101E-04
-.326E+02 -.573E+02 0.210E+01 0.340E+02 0.594E+02 -.245E+01 -.159E+01 -.232E+01 0.315E+00 0.400E-04 0.556E-04 -.628E-05
-.329E+02 -.305E+03 -.266E+03 0.298E+02 0.336E+03 0.297E+03 0.289E+01 -.306E+02 -.310E+02 -.827E-05 -.504E-04 -.650E-04
0.462E+03 -.887E+00 0.186E+03 -.512E+03 0.143E+02 -.211E+03 0.493E+02 -.138E+02 0.249E+02 -.885E-04 -.338E-04 -.147E-04
-.168E+03 0.420E+03 -.208E+03 0.200E+03 -.460E+03 0.234E+03 -.320E+02 0.396E+02 -.254E+02 -.971E-05 -.442E-04 0.114E-04
0.341E+03 -.301E+03 0.213E+03 -.371E+03 0.339E+03 -.235E+03 0.307E+02 -.394E+02 0.224E+02 0.113E-04 0.746E-04 -.239E-04
-.396E+03 0.223E+03 -.205E+03 0.443E+03 -.239E+03 0.225E+03 -.480E+02 0.164E+02 -.206E+02 0.115E-03 0.193E-04 0.318E-04
-.671E+02 0.599E+02 -.441E+02 0.712E+02 -.626E+02 0.465E+02 -.426E+01 0.296E+01 -.253E+01 0.111E-04 -.241E-04 0.103E-04
0.791E+02 -.405E+02 0.471E+02 -.831E+02 0.433E+02 -.497E+02 0.419E+01 -.287E+01 0.276E+01 -.289E-04 0.159E-05 -.135E-04
0.758E+02 -.514E+02 0.209E+02 -.812E+02 0.520E+02 -.224E+02 0.560E+01 -.508E+00 0.164E+01 -.226E-05 0.243E-04 -.688E-05
0.538E+02 -.877E+02 0.613E+01 -.560E+02 0.925E+02 -.692E+01 0.237E+01 -.509E+01 0.726E+00 0.460E-05 0.715E-05 -.614E-05
-.869E+02 0.255E+02 -.350E+02 0.922E+02 -.261E+02 0.361E+02 -.556E+01 0.549E+00 -.103E+01 0.121E-04 0.538E-05 -.906E-06
-.711E+02 0.560E+02 -.175E+02 0.736E+02 -.612E+02 0.185E+02 -.246E+01 0.528E+01 -.101E+01 0.258E-04 0.539E-05 0.560E-05
0.543E+02 -.780E+02 0.138E+02 -.589E+02 0.814E+02 -.134E+02 0.460E+01 -.346E+01 -.269E+00 0.905E-05 -.103E-04 -.871E-08
0.691E+01 -.644E+02 0.704E+02 -.807E+01 0.679E+02 -.743E+02 0.110E+01 -.362E+01 0.419E+01 0.850E-05 -.924E-05 0.231E-04
-.842E+02 0.414E+02 0.139E+02 0.886E+02 -.447E+02 -.142E+02 -.458E+01 0.334E+01 0.394E+00 -.201E-04 0.153E-04 0.947E-05
-.615E+02 0.428E+02 -.516E+02 0.628E+02 -.466E+02 0.557E+02 -.126E+01 0.381E+01 -.412E+01 -.503E-05 0.708E-06 -.616E-05
0.731E+02 0.994E+02 -.115E+02 -.769E+02 -.105E+03 0.121E+02 0.418E+01 0.571E+01 -.723E+00 -.121E-05 0.187E-05 0.669E-07
-.598E+02 -.118E+02 0.734E+02 0.632E+02 0.121E+02 -.779E+02 -.343E+01 -.291E+00 0.453E+01 -.730E-05 0.916E-05 0.233E-04
-----------------------------------------------------------------------------------------------
0.115E+01 0.228E+02 0.168E+02 0.462E-12 -.190E-12 0.142E-13 -.114E+01 -.229E+02 -.168E+02 0.287E-03 -.470E-05 -.111E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.18624 5.44379 0.25347 0.807810 0.573835 0.120591
20.37243 6.37714 0.38409 0.429663 1.039962 -0.165331
21.40180 5.68049 1.01773 0.924287 0.683095 0.077861
20.92471 4.27897 1.33191 0.277331 1.125343 -0.294483
22.65927 6.29953 1.26755 -0.031675 0.059009 0.018322
22.82993 7.66333 0.89339 -0.375062 -0.849173 0.156902
21.79660 8.37562 0.28540 -0.642510 -0.669750 -0.034241
20.55093 7.74021 39.99507 0.082481 -0.015692 0.018657
22.27893 9.78501 0.06598 -0.707410 0.992952 -0.610821
24.01333 8.57526 1.03806 1.068420 -0.370155 0.474225
24.48799 11.07777 0.55365 0.250583 0.367835 0.053368
23.97569 12.38083 0.31397 -0.242674 0.050339 0.122984
24.77920 13.54316 0.42287 -0.407808 -0.371680 -0.056516
26.14762 13.45114 0.70849 -0.331174 -0.463834 -0.375175
26.67783 12.17637 0.90717 -0.079849 -0.637510 0.015002
25.87776 11.01698 0.83580 -0.041952 -0.187305 0.106668
27.83241 14.72969 39.65345 0.069934 -0.129217 -0.530113
27.56168 15.65258 38.63542 0.063076 0.118975 -0.237441
28.40767 15.73133 37.51425 -0.071106 0.100979 0.071619
29.52796 14.90473 37.40408 -0.002397 -0.035488 0.122046
29.80492 14.00258 38.43403 0.020265 0.054844 0.015648
28.96311 13.92095 39.55038 0.391543 -0.233527 -0.057938
19.59765 4.23164 0.86068 -0.181838 -0.167776 -0.006046
23.64159 9.87814 0.54274 -0.168538 -0.245609 -0.036397
26.94843 14.58998 0.72708 -0.289191 0.217207 0.113494
18.12392 5.70483 39.73126 -0.573958 -0.332234 -0.057320
21.57759 3.41263 1.87166 -0.107906 -0.725522 0.232074
21.61131 10.69929 39.56445 0.842564 -0.831480 0.532170
25.11084 8.23735 1.49771 -0.940876 0.518901 -0.443164
23.47174 5.73575 1.75043 -0.182738 0.175235 -0.122136
19.75175 8.28586 39.47238 0.154958 -0.104739 0.189404
22.92695 12.48934 0.01829 0.161234 0.046946 0.172373
24.31696 14.52982 0.27494 0.124246 -0.262958 -0.071634
27.75076 12.07065 1.10389 -0.298379 -0.126980 0.052455
26.34383 10.04609 1.01653 -0.033789 0.123061 0.005836
26.68847 16.30438 38.68862 -0.063789 -0.066775 0.122001
28.18831 16.43893 36.70352 -0.062434 -0.072168 0.233903
30.68652 13.35616 38.36326 -0.117614 0.038934 0.085165
29.19102 13.19786 0.33237 0.042486 0.081545 0.047341
18.99018 3.40247 0.96404 0.346691 0.511922 -0.128357
30.18653 14.96169 36.53173 -0.102907 0.018654 0.067005
-----------------------------------------------------------------------------------
total drift: 0.008927 -0.036298 -0.003787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.8339738621 eV
energy without entropy= -291.8477149757 energy(sigma->0) = -291.83855423
d Force = 0.3778374E+00[ 0.409E-03, 0.755E+00] d Energy = 0.3686170E+00 0.922E-02
d Force = 0.1367513E+03[ 0.135E+03, 0.139E+03] d Ewald = 0.1367378E+03 0.135E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2802981E+00 (-0.1349812E+02)
number of electron 140.0000038 magnetization
augmentation part 5.9495811 magnetization
free energy = -0.291553665818E+03 energy without entropy= -0.291567631152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2649008E+00 (-0.3804025E+00)
number of electron 140.0000037 magnetization
augmentation part 5.9264051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
free energy = -0.291818566627E+03 energy without entropy= -0.291831293667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.4372219E-01 (-0.1365282E-01)
number of electron 140.0000037 magnetization
augmentation part 5.9442259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
0.9030 1.8573
free energy = -0.291774844438E+03 energy without entropy= -0.291788455606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1885961E-02 (-0.1033110E-01)
number of electron 140.0000038 magnetization
augmentation part 5.9445158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.1680 0.9057 0.9057
free energy = -0.291776730399E+03 energy without entropy= -0.291790839789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1321610E-02 (-0.1637350E-02)
number of electron 140.0000037 magnetization
augmentation part 5.9399039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
2.3896 0.8084 1.0830 1.0830
free energy = -0.291778052009E+03 energy without entropy= -0.291791666767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1208254E-03 (-0.2625489E-03)
number of electron 140.0000037 magnetization
augmentation part 5.9378608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
2.2873 0.9202 1.0624 1.1970 1.1970
free energy = -0.291778172834E+03 energy without entropy= -0.291791690314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1455978E-03 (-0.6959026E-04)
number of electron 140.0000037 magnetization
augmentation part 5.9386131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.4984 1.4073 1.4073 0.8308 0.9248 0.9248
free energy = -0.291778318432E+03 energy without entropy= -0.291791914992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1925644E-03 (-0.9850191E-05)
number of electron 140.0000037 magnetization
augmentation part 5.9386397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
2.4775 1.8257 1.0724 1.0724 0.8808 1.0135 1.0135
free energy = -0.291778510997E+03 energy without entropy= -0.291792097361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2260878E-03 (-0.5416561E-05)
number of electron 140.0000037 magnetization
augmentation part 5.9383781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.5685 2.0316 1.2565 1.2565 0.9224 0.9224 0.9353 0.9353
free energy = -0.291778737084E+03 energy without entropy= -0.291792292293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2745216E-03 (-0.2165644E-05)
number of electron 140.0000037 magnetization
augmentation part 5.9384126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
2.5229 2.5229 1.4396 1.4396 0.9817 0.9817 0.8472 0.9506 0.9506
free energy = -0.291779011606E+03 energy without entropy= -0.291792567939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2807664E-03 (-0.2585197E-05)
number of electron 140.0000037 magnetization
augmentation part 5.9384403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
3.7069 2.4905 1.6469 1.6469 0.9946 0.9946 0.9116 0.9116 0.9945 0.9945
free energy = -0.291779292372E+03 energy without entropy= -0.291792856754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2768519E-03 (-0.2468498E-05)
number of electron 140.0000037 magnetization
augmentation part 5.9384604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
5.1392 2.5304 1.8814 1.7903 1.0294 1.0294 1.2110 1.0071 1.0071 0.8750
1.0047
free energy = -0.291779569224E+03 energy without entropy= -0.291793138473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1506285E-03 (-0.1705266E-05)
number of electron 140.0000037 magnetization
augmentation part 5.9384104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6084
5.4383 2.5303 1.8462 1.5741 1.5741 1.0261 1.0261 0.9760 0.9760 1.0400
0.8646 0.4287
free energy = -0.291779719853E+03 energy without entropy= -0.291793281891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2957711E-04 (-0.2851430E-06)
number of electron 140.0000037 magnetization
augmentation part 5.9383951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
5.4560 2.4817 2.0552 1.5629 1.5629 1.0164 1.0164 0.9981 0.9981 0.8804
0.9333 0.7779 0.7779
free energy = -0.291779749430E+03 energy without entropy= -0.291793310026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2518948E-04 (-0.8789928E-07)
number of electron 140.0000037 magnetization
augmentation part 5.9383965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
6.2620 2.4462 2.4462 1.4963 1.4963 1.5636 1.5636 1.0071 1.0071 1.0232
1.0232 0.8827 0.8827 0.7962
free energy = -0.291779774619E+03 energy without entropy= -0.291793335253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6711514E-04 (-0.2345387E-06)
number of electron 140.0000037 magnetization
augmentation part 5.9384086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
6.6909 2.8173 2.5343 1.6798 1.6798 1.2456 1.2456 1.0083 1.0083 1.1205
1.1205 0.9959 0.9959 0.8458 0.8458
free energy = -0.291779841734E+03 energy without entropy= -0.291793403133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2166994E-04 (-0.6142907E-07)
number of electron 140.0000037 magnetization
augmentation part 5.9384089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
7.3431 2.9214 2.2703 2.2703 1.5425 1.5425 1.4649 1.4649 1.0094 1.0094
1.0200 1.0200 0.9388 0.8647 0.8647 0.8382
free energy = -0.291779863404E+03 energy without entropy= -0.291793423740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1699759E-04 (-0.5707734E-07)
number of electron 140.0000037 magnetization
augmentation part 5.9383981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
7.7177 3.4474 2.4279 1.4429 1.4429 1.9510 1.7085 1.7085 0.9876 0.9876
1.0054 1.0054 1.0642 1.0642 0.9115 0.8808 0.7930
free energy = -0.291779880402E+03 energy without entropy= -0.291793439203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 19) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1290742E-04 (-0.3868433E-07)
number of electron 140.0000037 magnetization
augmentation part 5.9383958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.7648 4.1763 2.5540 2.1827 1.4942 1.4942 1.7815 1.2713 1.2713 1.2173
0.9912 0.9912 1.0290 1.0290 0.9217 0.9217 0.8320 0.8320
free energy = -0.291779893309E+03 energy without entropy= -0.291793453110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 20) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.6626863E-05 (-0.2619549E-07)
number of electron 140.0000037 magnetization
augmentation part 5.9383958 magnetization
free energy = -0.291779899936E+03 energy without entropy= -0.291793460389E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3399 2 -60.3445 3 -60.3237 4 -62.3132 5 -60.1949
6 -60.2995 7 -60.3213 8 -60.2319 9 -62.4098 10 -62.3692
11 -60.6141 12 -59.3461 13 -59.2730 14 -60.5390 15 -59.2640
16 -59.3310 17 -60.4136 18 -59.0717 19 -59.0674 20 -58.9733
21 -59.0697 22 -59.0809 23 -75.8296 24 -75.8299 25 -81.3986
26 -80.8044 27 -80.7864 28 -81.1853 29 -81.1324 30 -43.1748
31 -43.1481 32 -42.4150 33 -42.4710 34 -42.6216 35 -42.4288
36 -42.4185 37 -42.2689 38 -42.3070 39 -42.6065 40 -45.6315
41 -42.2071
E-fermi : -5.9052 XC(G=0): -0.1241 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8526 2.00000
2 -27.5143 2.00000
3 -27.2992 2.00000
4 -26.6370 2.00000
5 -26.5852 2.00000
6 -24.6619 2.00000
7 -24.6133 2.00000
8 -22.8480 2.00000
9 -21.8250 2.00000
10 -21.4548 2.00000
11 -20.6161 2.00000
12 -19.9275 2.00000
13 -19.2667 2.00000
14 -18.9741 2.00000
15 -18.7760 2.00000
16 -18.4749 2.00000
17 -17.6975 2.00000
18 -17.2842 2.00000
19 -16.6314 2.00000
20 -16.0460 2.00000
21 -15.9294 2.00000
22 -15.4151 2.00000
23 -15.3425 2.00000
24 -15.1098 2.00000
25 -14.9873 2.00000
26 -14.5014 2.00000
27 -13.6720 2.00000
28 -13.6180 2.00000
29 -13.3284 2.00000
30 -12.7327 2.00000
31 -12.4875 2.00000
32 -12.4253 2.00000
33 -12.2470 2.00000
34 -12.0065 2.00000
35 -11.9679 2.00000
36 -11.8123 2.00000
37 -11.7812 2.00000
38 -11.5625 2.00000
39 -11.3832 2.00000
40 -11.2908 2.00000
41 -11.1617 2.00000
42 -10.9925 2.00000
43 -10.9449 2.00000
44 -10.8294 2.00000
45 -10.6938 2.00000
46 -10.6050 2.00000
47 -10.5240 2.00000
48 -10.3825 2.00000
49 -10.2551 2.00000
50 -10.1948 2.00000
51 -10.1722 2.00000
52 -9.7968 2.00000
53 -9.5535 2.00000
54 -9.1295 2.00000
55 -9.0547 2.00000
56 -8.8635 2.00000
57 -8.5342 2.00000
58 -8.0934 2.00000
59 -7.7945 2.00000
60 -7.6839 2.00000
61 -7.6317 2.00000
62 -7.3190 2.00000
63 -7.1938 2.00000
64 -7.1066 2.00000
65 -6.8057 2.00000
66 -6.6958 2.00000
67 -6.5999 2.00001
68 -6.5491 2.00005
69 -6.3618 2.00577
70 -6.0709 1.99416
71 -3.9306 -0.00000
72 -3.1396 -0.00000
73 -2.6923 -0.00000
74 -1.7962 -0.00000
75 -1.6678 -0.00000
76 -1.3606 -0.00000
77 -1.3274 -0.00000
78 -0.7826 -0.00000
79 -0.6360 -0.00000
80 -0.4672 0.00000
81 -0.2612 0.00000
82 -0.1848 0.00000
83 -0.1791 0.00000
84 -0.1171 0.00000
85 -0.0367 0.00000
86 -0.0142 0.00000
87 0.0083 0.00000
88 0.0252 0.00000
89 0.0607 0.00000
90 0.0789 0.00000
91 0.1016 0.00000
92 0.1129 0.00000
93 0.1155 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.460 13.915 -0.004 0.001 -0.002 0.014 -0.002 0.007
13.915 18.512 -0.006 0.001 -0.002 0.018 -0.003 0.009
-0.004 -0.006 -4.570 0.003 0.006 8.945 -0.004 -0.011
0.001 0.001 0.003 -4.572 -0.006 -0.004 8.950 0.009
-0.002 -0.002 0.006 -0.006 -4.579 -0.011 0.009 8.958
0.014 0.018 8.945 -0.004 -0.011 -19.659 0.006 0.020
-0.002 -0.003 -0.004 8.950 0.009 0.006 -19.671 -0.013
0.007 0.009 -0.011 0.009 8.958 0.020 -0.013 -19.679
total augmentation occupancy for first ion, spin component: 1
8.930 -4.248 -0.182 -0.148 -0.536 -0.031 -0.037 -0.120
-4.248 2.177 0.160 0.084 0.356 0.019 0.023 0.076
-0.182 0.160 1.599 -0.178 -0.000 0.150 -0.032 -0.011
-0.148 0.084 -0.178 1.297 0.296 -0.032 0.106 0.050
-0.536 0.356 -0.000 0.296 1.858 -0.011 0.050 0.189
-0.031 0.019 0.150 -0.032 -0.011 0.016 -0.005 -0.003
-0.037 0.023 -0.032 0.106 0.050 -0.005 0.010 0.008
-0.120 0.076 -0.011 0.050 0.189 -0.003 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10171.82641 11777.85083 90.82883 4679.22246 -3311.68555 711.12087
Hartree 11107.57655 12804.38838 3062.87725 4583.15831 -2477.69631 255.12970
E(xc) -555.39278 -556.16102 -564.39422 -0.68806 -3.84906 2.41003
Local -22778.21095-26121.11678 -4803.33829 -9309.99685 5716.87127 -918.06123
n-local -262.15206 -259.16278 -246.99047 5.63565 6.99197 -8.08997
augment 27.58197 29.44064 27.26263 1.85299 0.37374 0.04972
Kinetic 2285.52354 2312.09890 2427.47515 27.54662 64.89278 -37.07788
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8474708 -11.2619616 -4.8792623 -13.2688908 -4.1011625 5.4812380
in kB -0.0462496 -0.2819322 -0.1221476 -0.3321737 -0.1026686 0.1372174
external PRESSURE = -0.1501098 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.358E+02 0.302E+02 -.109E+03 -.309E+02 -.312E+02 -.273E+01 -.343E+01 0.162E+00 0.954E-04 -.897E-06 0.451E-04
0.129E+03 -.372E+01 0.538E+02 -.130E+03 0.462E+01 -.545E+02 0.413E-01 -.123E+01 0.450E+00 0.388E-04 0.314E-04 0.115E-04
-.443E+02 0.114E+03 -.538E+02 0.455E+02 -.114E+03 0.545E+02 -.113E+01 -.525E+00 -.317E+00 0.351E-04 0.375E-04 0.437E-05
-.199E+00 0.115E+03 -.413E+02 0.427E+01 -.112E+03 0.418E+02 -.236E+01 -.371E+01 0.405E+00 -.185E-04 0.754E-04 -.338E-04
-.146E+03 0.159E+03 -.104E+03 0.148E+03 -.161E+03 0.105E+03 -.230E+01 0.164E+01 -.125E+01 -.137E-04 0.112E-04 -.582E-05
-.636E+02 0.915E+02 -.537E+02 0.650E+02 -.919E+02 0.544E+02 -.470E-01 0.110E+01 -.444E+00 -.610E-04 -.572E-04 -.204E-06
0.115E+03 -.323E+02 0.569E+02 -.116E+03 0.333E+02 -.576E+02 0.109E+01 0.180E+00 0.403E+00 -.232E-04 -.613E-04 0.178E-04
0.202E+03 -.796E+02 0.108E+03 -.205E+03 0.814E+02 -.110E+03 0.222E+01 -.140E+01 0.128E+01 0.237E-04 0.235E-06 0.179E-04
0.878E+02 0.747E+01 0.333E+02 -.886E+02 -.142E+02 -.318E+02 0.164E+01 0.369E+01 -.364E+00 -.203E-04 -.436E-04 0.843E-05
-.184E+02 0.797E+02 -.375E+02 0.126E+02 -.829E+02 0.366E+02 0.301E+01 0.268E+01 0.550E-01 -.568E-04 -.297E-04 -.764E-05
-.659E+01 -.280E+02 -.470E+01 0.990E+01 0.327E+02 0.482E+01 -.380E+01 -.551E+01 -.108E+00 -.491E-04 -.584E-04 0.868E-06
0.156E+03 -.139E+03 0.259E+02 -.159E+03 0.141E+03 -.263E+02 0.219E+01 -.119E+01 0.439E+00 -.217E-04 -.266E-04 -.603E-05
0.139E+03 -.206E+03 -.364E+00 -.139E+03 0.207E+03 -.129E+00 0.714E+00 -.156E+01 0.407E+00 -.445E-04 -.866E-04 -.176E-04
0.326E+01 -.667E+02 -.736E+02 -.659E+01 0.620E+02 0.730E+02 0.356E+01 0.522E+01 0.440E+00 -.179E-03 -.301E-03 -.388E-04
-.187E+03 0.520E+02 -.948E+02 0.188E+03 -.524E+02 0.953E+02 -.136E+01 0.388E+00 -.655E+00 -.475E-04 -.587E-04 -.814E-05
-.159E+03 0.961E+02 -.522E+02 0.161E+03 -.982E+02 0.527E+02 -.171E+01 0.186E+01 -.365E+00 -.163E-04 -.175E-04 0.626E-05
-.778E+02 -.111E+03 -.404E+01 0.813E+02 0.111E+03 -.769E+00 -.418E+01 -.483E+00 0.549E+01 0.222E-03 0.255E-04 -.282E-03
0.693E+02 -.218E+03 0.721E+02 -.705E+02 0.219E+03 -.725E+02 0.132E+01 -.109E+01 0.195E+00 0.706E-04 0.108E-04 -.802E-04
-.204E+02 -.179E+03 0.186E+03 0.206E+02 0.180E+03 -.188E+03 0.807E-02 -.579E+00 0.675E+00 0.337E-04 0.387E-05 -.185E-04
-.170E+03 -.519E+02 0.195E+03 0.171E+03 0.519E+02 -.196E+03 -.541E+00 0.153E-01 0.108E+01 0.827E-05 0.126E-04 0.475E-05
-.236E+03 0.663E+02 0.597E+02 0.237E+03 -.668E+02 -.603E+02 -.791E+00 0.370E+00 0.378E+00 0.207E-04 0.328E-04 -.281E-04
-.191E+03 0.584E+02 -.738E+02 0.192E+03 -.593E+02 0.746E+02 -.928E+00 0.758E+00 -.949E+00 0.651E-04 0.329E-04 -.763E-04
0.214E+03 0.293E+03 -.266E+02 -.216E+03 -.297E+03 0.267E+02 0.222E+01 0.308E+01 -.896E-02 0.454E-04 0.383E-04 0.288E-05
-.397E+02 -.651E+02 0.500E+01 0.425E+02 0.689E+02 -.568E+01 -.207E+01 -.277E+01 0.690E+00 -.664E-04 -.693E-04 -.111E-05
-.296E+02 -.303E+03 -.259E+03 0.256E+02 0.333E+03 0.289E+03 0.378E+01 -.307E+02 -.298E+02 0.171E-04 -.112E-03 -.218E-03
0.465E+03 0.806E+01 0.183E+03 -.513E+03 0.232E+01 -.206E+03 0.492E+02 -.104E+02 0.235E+02 0.500E-04 0.563E-04 0.160E-04
-.157E+03 0.425E+03 -.206E+03 0.185E+03 -.465E+03 0.230E+03 -.284E+02 0.407E+02 -.245E+02 0.352E-04 0.920E-04 -.289E-04
0.353E+03 -.316E+03 0.221E+03 -.387E+03 0.361E+03 -.246E+03 0.325E+02 -.423E+02 0.236E+02 -.728E-04 -.117E-03 0.589E-05
-.412E+03 0.228E+03 -.212E+03 0.466E+03 -.246E+03 0.234E+03 -.511E+02 0.171E+02 -.216E+02 -.897E-04 -.111E-03 0.943E-05
-.690E+02 0.614E+02 -.452E+02 0.740E+02 -.648E+02 0.481E+02 -.452E+01 0.315E+01 -.268E+01 -.102E-04 0.330E-05 -.445E-05
0.811E+02 -.417E+02 0.478E+02 -.859E+02 0.449E+02 -.508E+02 0.441E+01 -.300E+01 0.286E+01 0.496E-05 -.399E-05 0.569E-05
0.772E+02 -.522E+02 0.213E+02 -.833E+02 0.528E+02 -.229E+02 0.578E+01 -.640E+00 0.173E+01 0.103E-05 -.861E-05 0.283E-06
0.532E+02 -.885E+02 0.649E+01 -.554E+02 0.935E+02 -.733E+01 0.226E+01 -.519E+01 0.761E+00 -.168E-04 -.108E-04 -.741E-05
-.875E+02 0.242E+02 -.356E+02 0.931E+02 -.248E+02 0.367E+02 -.565E+01 0.437E+00 -.108E+01 -.690E-05 -.168E-04 0.104E-05
-.725E+02 0.569E+02 -.179E+02 0.752E+02 -.627E+02 0.190E+02 -.268E+01 0.539E+01 -.104E+01 -.767E-05 -.603E-06 0.915E-06
0.546E+02 -.781E+02 0.132E+02 -.593E+02 0.814E+02 -.127E+02 0.464E+01 -.344E+01 -.325E+00 0.646E-05 0.113E-04 -.218E-04
0.708E+01 -.646E+02 0.708E+02 -.826E+01 0.683E+02 -.750E+02 0.114E+01 -.365E+01 0.426E+01 0.236E-05 0.268E-05 -.533E-05
-.844E+02 0.418E+02 0.140E+02 0.891E+02 -.452E+02 -.143E+02 -.461E+01 0.341E+01 0.391E+00 0.578E-05 0.288E-05 -.254E-05
-.610E+02 0.425E+02 -.527E+02 0.624E+02 -.464E+02 0.571E+02 -.124E+01 0.384E+01 -.424E+01 0.223E-04 -.651E-06 -.921E-05
0.744E+02 0.102E+03 -.115E+02 -.787E+02 -.107E+03 0.121E+02 0.434E+01 0.598E+01 -.735E+00 0.112E-04 0.140E-04 -.115E-05
-.596E+02 -.118E+02 0.734E+02 0.628E+02 0.121E+02 -.776E+02 -.338E+01 -.294E+00 0.448E+01 -.934E-06 0.267E-05 0.228E-05
-----------------------------------------------------------------------------------------------
-.648E+00 0.222E+02 0.162E+02 0.163E-12 -.194E-12 -.156E-12 0.626E+00 -.222E+02 -.162E+02 -.725E-05 -.695E-03 -.742E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.23283 5.45386 0.26850 -1.024040 1.386580 -0.884827
20.41023 6.41535 0.38596 -0.922979 -0.334347 -0.232785
21.42865 5.72687 1.01052 0.053039 -1.013769 0.356522
20.91928 4.32985 1.31241 1.713242 -0.613106 0.822170
22.66167 6.30156 1.26922 0.250696 0.025408 0.125744
22.79358 7.63296 0.89416 1.353674 0.672180 0.276669
21.78236 8.33252 0.29033 0.055897 1.250969 -0.324505
20.55468 7.73925 39.99700 -0.145183 0.405077 -0.215844
22.29162 9.78647 0.06529 0.775212 -3.014631 1.086997
24.01014 8.58823 1.03596 -2.846302 -0.446226 -0.856791
24.49138 11.08866 0.55839 -0.488458 -0.773455 0.011761
23.96866 12.37288 0.32673 -0.265555 0.037040 0.045550
24.76542 13.52246 0.42202 -0.030913 -0.010778 -0.084420
26.13119 13.41557 0.68499 0.229838 0.501661 -0.140415
26.66453 12.14959 0.90725 0.106775 0.027769 -0.087362
25.86489 11.00734 0.83932 0.077836 -0.194130 0.097503
27.84253 14.71587 39.61957 -0.733087 -0.117990 0.683872
27.56013 15.65661 38.63316 0.030044 -0.001836 -0.187490
28.40456 15.73449 37.52595 0.205091 0.110301 -0.357848
29.52383 14.90477 37.40961 0.067426 0.051730 -0.015185
29.80438 14.00611 38.43960 0.325077 -0.046209 -0.256890
28.97543 13.91497 39.55163 0.028493 -0.055907 -0.101845
19.62153 4.27076 0.85432 0.047144 -0.144229 0.087312
23.62752 9.85431 0.53735 0.674561 1.030264 0.009304
26.93102 14.58969 0.70773 -0.207700 -0.533106 -0.383934
18.13575 5.66558 39.75388 0.462525 -0.043176 0.242418
21.53304 3.40859 1.85790 -0.450991 0.576373 -0.324909
21.65907 10.66225 39.59211 -1.744258 2.638474 -1.404728
25.06306 8.27005 1.47297 2.824229 -0.644014 1.173809
23.45684 5.74934 1.74062 0.409211 -0.240166 0.237099
19.76577 8.27590 39.48860 -0.303329 0.203393 -0.122524
22.93631 12.49467 0.02973 -0.300905 -0.018445 0.092152
24.32487 14.51439 0.26920 0.029198 -0.191046 -0.073671
27.73218 12.06221 1.10925 -0.105431 -0.207110 0.074970
26.34345 10.05672 1.01695 0.004020 -0.331098 0.070270
26.68354 16.30143 38.69587 -0.061177 -0.077035 0.135141
28.18345 16.43534 36.71673 -0.052779 0.053533 0.092877
30.67923 13.35744 38.36870 0.039715 -0.005240 0.029175
29.19647 13.20229 0.33697 0.069522 -0.044324 0.168535
19.02350 3.44976 0.95371 0.066152 0.125085 -0.076238
30.18380 14.96336 36.53162 -0.215531 0.005535 0.212359
-----------------------------------------------------------------------------------
total drift: -0.022706 0.000830 -0.026177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.7798999363 eV
energy without entropy= -291.7934603892 energy(sigma->0) = -291.78442009
d Force =-0.7706372E-01[-0.780E+00, 0.626E+00] d Energy =-0.5407393E-01-0.230E-01
d Force =-0.1696409E+03[-0.173E+03,-0.166E+03] d Ewald =-0.1695839E+03-0.570E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.054074 1 .order 0.077064 -0.625761 0.779888
(g-gl).g = 0.800E+00 g.g = 0.851E+00 gl.gl = 0.124E+01
g(Force) = 0.851E+00 g(Stress)= 0.000E+00 ortho =-0.911E-03
gamma = 0.64381
trial = 0.73612
opt step = 0.34569 (harmonic = 0.32770) maximal distance =0.02389621
next E = -291.983289 (d E = -0.14932)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1364856E+00 (-0.3797902E+01)
number of electron 140.0000052 magnetization
augmentation part 5.8956646 magnetization
free energy = -0.291916378889E+03 energy without entropy= -0.291929688959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7805052E-01 (-0.1235541E+00)
number of electron 140.0000052 magnetization
augmentation part 5.9184828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
0.7758
free energy = -0.291994429409E+03 energy without entropy= -0.292008374471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.1452716E-01 (-0.4518088E-02)
number of electron 140.0000052 magnetization
augmentation part 5.9030158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
0.8813 1.6930
free energy = -0.291979902247E+03 energy without entropy= -0.291993599201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1999116E-02 (-0.3673497E-02)
number of electron 140.0000052 magnetization
augmentation part 5.8971469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
2.0967 0.9181 0.9181
free energy = -0.291981901363E+03 energy without entropy= -0.291995376422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4578792E-03 (-0.6112777E-03)
number of electron 140.0000052 magnetization
augmentation part 5.9018826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.3242 1.0025 1.0025 0.9120
free energy = -0.291982359243E+03 energy without entropy= -0.291996094188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1578264E-03 (-0.1207204E-03)
number of electron 140.0000052 magnetization
augmentation part 5.9033979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.3445 1.2190 0.9106 1.0692 1.0692
free energy = -0.291982517069E+03 energy without entropy= -0.291996320935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6928922E-04 (-0.2540655E-04)
number of electron 140.0000052 magnetization
augmentation part 5.9023511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.5713 1.3985 1.3985 0.8432 0.9246 0.9246
free energy = -0.291982586358E+03 energy without entropy= -0.291996308246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8426153E-04 (-0.3913166E-05)
number of electron 140.0000052 magnetization
augmentation part 5.9022882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
2.5634 1.7894 1.2646 0.8932 0.8932 0.9931 0.9931
free energy = -0.291982670620E+03 energy without entropy= -0.291996401492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7260067E-04 (-0.1620640E-05)
number of electron 140.0000052 magnetization
augmentation part 5.9025034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.6978 1.9683 1.4365 1.0145 1.0145 0.9117 0.9369 0.9369
free energy = -0.291982743220E+03 energy without entropy= -0.291996494543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1007163E-03 (-0.1165474E-05)
number of electron 140.0000052 magnetization
augmentation part 5.9025872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.6733 2.4577 1.5091 1.3207 1.0073 1.0073 0.9190 0.9190 0.8082
free energy = -0.291982843937E+03 energy without entropy= -0.291996601178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.8073423E-04 (-0.7004843E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9025706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
3.2661 2.4617 1.7052 1.4323 1.0675 1.0675 0.9152 0.9152 0.9253 0.9253
free energy = -0.291982924671E+03 energy without entropy= -0.291996682296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.8481923E-04 (-0.7061665E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9025520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
4.9886 2.5776 1.9453 1.7124 1.0550 1.0550 1.0115 1.0115 0.9340 0.9340
0.8444
free energy = -0.291983009490E+03 energy without entropy= -0.291996768524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5102013E-04 (-0.6523216E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9025535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
5.4950 2.6009 1.7698 1.7698 1.2152 1.2152 1.0395 1.0395 0.9121 0.9121
0.8543 0.6865
free energy = -0.291983060510E+03 energy without entropy= -0.291996821947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1597182E-04 (-0.2008518E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9025661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
5.7250 2.5999 1.7273 1.7273 1.2316 1.2316 0.8651 0.8943 0.8943 1.0272
1.0272 0.9662 0.9662
free energy = -0.291983076482E+03 energy without entropy= -0.291996840118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1080176E-04 (-0.7391634E-07)
number of electron 140.0000052 magnetization
augmentation part 5.9025678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
6.5833 2.6920 2.3526 1.5623 1.5623 1.4109 1.4109 1.0239 1.0239 0.9513
0.9513 0.9027 0.9027 0.7711
free energy = -0.291983087284E+03 energy without entropy= -0.291996851980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2029550E-04 (-0.7795480E-07)
number of electron 140.0000052 magnetization
augmentation part 5.9025622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
6.8367 2.8692 2.6090 1.5551 1.5551 1.3986 1.3986 1.0725 1.0725 1.0306
1.0306 0.8978 0.8978 0.8261 0.8261
free energy = -0.291983107579E+03 energy without entropy= -0.291996873213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.5414729E-05 (-0.2952298E-07)
number of electron 140.0000052 magnetization
augmentation part 5.9025622 magnetization
free energy = -0.291983112994E+03 energy without entropy= -0.291996878584E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4258 2 -60.4073 3 -60.3808 4 -62.3928 5 -60.2879
6 -60.4139 7 -60.4369 8 -60.3292 9 -62.4338 10 -62.4011
11 -60.6000 12 -59.3337 13 -59.2654 14 -60.5569 15 -59.2471
16 -59.3183 17 -60.4264 18 -59.0608 19 -59.0584 20 -58.9559
21 -59.0568 22 -59.0612 23 -75.7783 24 -75.8992 25 -81.4986
26 -80.9627 27 -80.9418 28 -81.0723 29 -81.0442 30 -43.0756
31 -43.0793 32 -42.3056 33 -42.4353 34 -42.5677 35 -42.3252
36 -42.3793 37 -42.2408 38 -42.2805 39 -42.5378 40 -45.5285
41 -42.2145
E-fermi : -5.8877 XC(G=0): -0.1256 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4731 2.00000
2 -27.3740 2.00000
3 -27.0852 2.00000
4 -26.8797 2.00000
5 -26.8164 2.00000
6 -24.6312 2.00000
7 -24.5563 2.00000
8 -22.7023 2.00000
9 -21.7372 2.00000
10 -21.3952 2.00000
11 -20.6486 2.00000
12 -19.8039 2.00000
13 -19.2607 2.00000
14 -18.8782 2.00000
15 -18.6974 2.00000
16 -18.4842 2.00000
17 -17.6787 2.00000
18 -17.3677 2.00000
19 -16.6513 2.00000
20 -16.0783 2.00000
21 -15.8901 2.00000
22 -15.3706 2.00000
23 -15.2716 2.00000
24 -15.0617 2.00000
25 -14.9821 2.00000
26 -14.4396 2.00000
27 -13.7180 2.00000
28 -13.6336 2.00000
29 -13.3222 2.00000
30 -12.7563 2.00000
31 -12.4438 2.00000
32 -12.3917 2.00000
33 -12.1901 2.00000
34 -11.9900 2.00000
35 -11.9388 2.00000
36 -11.8264 2.00000
37 -11.6514 2.00000
38 -11.5399 2.00000
39 -11.3915 2.00000
40 -11.2336 2.00000
41 -11.1821 2.00000
42 -11.0091 2.00000
43 -10.9808 2.00000
44 -10.8376 2.00000
45 -10.6220 2.00000
46 -10.5349 2.00000
47 -10.4801 2.00000
48 -10.3477 2.00000
49 -10.3067 2.00000
50 -10.2345 2.00000
51 -10.0965 2.00000
52 -9.7732 2.00000
53 -9.4694 2.00000
54 -9.1056 2.00000
55 -9.0290 2.00000
56 -8.8495 2.00000
57 -8.4945 2.00000
58 -8.0582 2.00000
59 -7.8812 2.00000
60 -7.7109 2.00000
61 -7.5683 2.00000
62 -7.3240 2.00000
63 -7.2508 2.00000
64 -7.1145 2.00000
65 -6.7696 2.00000
66 -6.7256 2.00000
67 -6.6337 2.00000
68 -6.5397 2.00004
69 -6.3381 2.00652
70 -6.0532 1.99343
71 -4.0819 -0.00000
72 -3.2807 -0.00000
73 -2.8698 -0.00000
74 -1.7993 -0.00000
75 -1.6850 -0.00000
76 -1.3583 -0.00000
77 -1.3231 -0.00000
78 -0.8072 -0.00000
79 -0.6302 -0.00000
80 -0.4875 0.00000
81 -0.2446 0.00000
82 -0.2352 0.00000
83 -0.1904 0.00000
84 -0.1646 0.00000
85 -0.0561 0.00000
86 -0.0220 0.00000
87 0.0073 0.00000
88 0.0214 0.00000
89 0.0512 0.00000
90 0.0754 0.00000
91 0.0986 0.00000
92 0.1057 0.00000
93 0.1119 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.464 13.922 -0.004 0.001 -0.002 0.012 -0.001 0.009
13.922 18.521 -0.005 0.001 -0.003 0.016 -0.001 0.011
-0.004 -0.005 -4.574 0.003 0.006 8.953 -0.004 -0.011
0.001 0.001 0.003 -4.576 -0.007 -0.004 8.959 0.010
-0.002 -0.003 0.006 -0.007 -4.584 -0.011 0.010 8.969
0.012 0.016 8.953 -0.004 -0.011 -19.677 0.006 0.020
-0.001 -0.001 -0.004 8.959 0.010 0.006 -19.691 -0.014
0.009 0.011 -0.011 0.010 8.969 0.020 -0.014 -19.700
total augmentation occupancy for first ion, spin component: 1
8.939 -4.254 -0.083 -0.206 -0.587 -0.013 -0.047 -0.129
-4.254 2.180 0.099 0.119 0.386 0.009 0.029 0.082
-0.083 0.099 1.575 -0.171 -0.005 0.147 -0.031 -0.012
-0.206 0.119 -0.171 1.299 0.304 -0.031 0.106 0.051
-0.587 0.386 -0.005 0.304 1.871 -0.012 0.051 0.191
-0.013 0.009 0.147 -0.031 -0.012 0.015 -0.005 -0.003
-0.047 0.029 -0.031 0.106 0.051 -0.005 0.010 0.009
-0.129 0.082 -0.012 0.051 0.191 -0.003 0.009 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10131.11886 11722.12993 96.45547 4659.40078 -3296.84816 705.98665
Hartree 11075.42917 12754.75846 3056.35648 4554.49138 -2472.83019 259.79233
E(xc) -554.32039 -555.08556 -563.29093 -0.65778 -3.83074 2.39511
Local -22708.82139-26018.63625 -4800.90300 -9258.94629 5699.47322 -920.24032
n-local -260.46423 -257.64336 -245.73201 5.53057 6.77422 -7.89816
augment 27.67191 29.61832 27.25387 1.88135 0.36950 0.06447
Kinetic 2278.03842 2305.71045 2421.05213 27.16649 65.51292 -37.74346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9478108 -17.7481622 -7.4081373 -11.1335092 -1.3792203 2.3566186
in kB -0.2490337 -0.4443079 -0.1854555 -0.2787165 -0.0345274 0.0589956
external PRESSURE = -0.2929323 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+03 0.446E+02 0.256E+02 -.106E+03 -.405E+02 -.261E+02 -.255E+01 -.318E+01 0.133E+00 -.141E-03 -.950E-04 -.301E-04
0.125E+03 -.720E+01 0.532E+02 -.125E+03 0.842E+01 -.539E+02 0.391E+00 -.777E+00 0.440E+00 -.705E-04 -.359E-04 -.221E-04
-.456E+02 0.108E+03 -.529E+02 0.469E+02 -.108E+03 0.535E+02 -.782E+00 0.227E-01 -.396E+00 -.133E-04 -.844E-04 0.190E-04
0.921E+01 0.115E+03 -.378E+02 -.612E+01 -.111E+03 0.376E+02 -.216E+01 -.338E+01 0.373E+00 -.297E-04 -.186E-03 0.519E-04
-.140E+03 0.156E+03 -.100E+03 0.142E+03 -.157E+03 0.101E+03 -.221E+01 0.162E+01 -.121E+01 0.129E-03 0.773E-04 0.136E-04
-.583E+02 0.968E+02 -.524E+02 0.590E+02 -.979E+02 0.531E+02 -.188E+00 0.957E+00 -.420E+00 0.103E-03 0.118E-03 -.618E-05
0.118E+03 -.256E+02 0.554E+02 -.119E+03 0.258E+02 -.559E+02 0.104E+01 0.712E-01 0.401E+00 0.721E-04 0.127E-03 -.160E-04
0.197E+03 -.754E+02 0.105E+03 -.200E+03 0.769E+02 -.106E+03 0.222E+01 -.138E+01 0.128E+01 0.375E-04 0.139E-03 -.388E-04
0.893E+02 -.232E+01 0.355E+02 -.911E+02 -.222E+01 -.350E+02 0.168E+01 0.380E+01 -.375E+00 0.489E-04 0.137E-03 -.176E-04
-.275E+02 0.779E+02 -.391E+02 0.238E+02 -.811E+02 0.389E+02 0.308E+01 0.276E+01 0.894E-01 0.126E-03 0.909E-04 0.163E-04
-.901E+01 -.304E+02 -.421E+01 0.127E+02 0.356E+02 0.434E+01 -.377E+01 -.540E+01 -.100E+00 0.645E-04 0.956E-04 0.335E-05
0.155E+03 -.139E+03 0.276E+02 -.157E+03 0.140E+03 -.280E+02 0.218E+01 -.122E+01 0.488E+00 0.277E-04 0.140E-04 0.101E-05
0.139E+03 -.203E+03 0.116E+00 -.140E+03 0.205E+03 -.656E+00 0.580E+00 -.159E+01 0.470E+00 0.487E-04 -.343E-04 0.202E-04
0.836E+01 -.643E+02 -.776E+02 -.121E+02 0.591E+02 0.771E+02 0.364E+01 0.517E+01 0.320E+00 -.466E-05 -.171E-04 -.924E-06
-.184E+03 0.540E+02 -.941E+02 0.185E+03 -.545E+02 0.946E+02 -.138E+01 0.158E+00 -.550E+00 -.415E-04 0.355E-04 -.177E-04
-.158E+03 0.951E+02 -.514E+02 0.160E+03 -.971E+02 0.519E+02 -.183E+01 0.179E+01 -.367E+00 0.119E-04 0.344E-04 0.261E-05
-.806E+02 -.115E+03 -.295E+01 0.845E+02 0.116E+03 -.237E+01 -.415E+01 -.598E+00 0.537E+01 -.121E-03 -.876E-04 0.991E-04
0.680E+02 -.216E+03 0.736E+02 -.692E+02 0.217E+03 -.740E+02 0.126E+01 -.926E+00 0.234E+00 -.552E-04 -.929E-04 0.112E-03
-.191E+02 -.179E+03 0.186E+03 0.192E+02 0.179E+03 -.187E+03 -.330E-01 -.572E+00 0.792E+00 -.394E-04 -.486E-04 0.763E-04
-.170E+03 -.517E+02 0.194E+03 0.171E+03 0.518E+02 -.195E+03 -.574E+00 -.168E-01 0.106E+01 -.514E-04 -.284E-04 0.555E-04
-.235E+03 0.671E+02 0.591E+02 0.236E+03 -.675E+02 -.597E+02 -.848E+00 0.424E+00 0.408E+00 -.860E-04 -.184E-04 0.553E-04
-.191E+03 0.580E+02 -.708E+02 0.192E+03 -.588E+02 0.715E+02 -.727E+00 0.679E+00 -.840E+00 -.151E-03 -.294E-04 0.692E-04
0.213E+03 0.290E+03 -.261E+02 -.215E+03 -.292E+03 0.261E+02 0.184E+01 0.249E+01 0.727E-01 -.224E-04 -.623E-04 0.564E-05
-.360E+02 -.610E+02 0.346E+01 0.380E+02 0.639E+02 -.397E+01 -.182E+01 -.254E+01 0.493E+00 0.172E-03 0.239E-03 0.941E-06
-.313E+02 -.304E+03 -.263E+03 0.278E+02 0.335E+03 0.293E+03 0.333E+01 -.307E+02 -.304E+02 -.797E-04 -.166E-03 0.322E-04
0.463E+03 0.337E+01 0.184E+03 -.513E+03 0.860E+01 -.209E+03 0.493E+02 -.122E+02 0.243E+02 -.108E-03 -.107E-03 -.202E-04
-.163E+03 0.422E+03 -.207E+03 0.193E+03 -.463E+03 0.232E+03 -.303E+02 0.402E+02 -.250E+02 -.413E-04 -.151E-03 0.412E-04
0.347E+03 -.307E+03 0.216E+03 -.379E+03 0.349E+03 -.240E+03 0.315E+02 -.408E+02 0.230E+02 0.395E-04 0.317E-03 -.636E-04
-.404E+03 0.225E+03 -.208E+03 0.454E+03 -.242E+03 0.229E+03 -.495E+02 0.168E+02 -.211E+02 0.287E-03 0.144E-03 0.567E-04
-.680E+02 0.606E+02 -.446E+02 0.725E+02 -.636E+02 0.473E+02 -.438E+01 0.305E+01 -.260E+01 0.291E-04 0.848E-05 0.615E-05
0.800E+02 -.411E+02 0.474E+02 -.844E+02 0.440E+02 -.502E+02 0.430E+01 -.293E+01 0.281E+01 0.271E-05 0.267E-04 -.102E-04
0.764E+02 -.518E+02 0.211E+02 -.822E+02 0.524E+02 -.226E+02 0.569E+01 -.568E+00 0.168E+01 0.234E-04 -.129E-04 0.763E-05
0.535E+02 -.881E+02 0.630E+01 -.558E+02 0.930E+02 -.711E+01 0.232E+01 -.513E+01 0.743E+00 0.212E-04 -.288E-04 0.126E-04
-.872E+02 0.249E+02 -.353E+02 0.926E+02 -.255E+02 0.364E+02 -.560E+01 0.497E+00 -.105E+01 -.322E-04 0.123E-04 -.114E-04
-.718E+02 0.564E+02 -.177E+02 0.743E+02 -.619E+02 0.188E+02 -.256E+01 0.533E+01 -.103E+01 -.181E-04 0.190E-04 -.153E-05
0.544E+02 -.780E+02 0.135E+02 -.591E+02 0.814E+02 -.131E+02 0.462E+01 -.345E+01 -.295E+00 -.388E-05 -.223E-04 0.259E-04
0.699E+01 -.645E+02 0.706E+02 -.816E+01 0.681E+02 -.746E+02 0.112E+01 -.364E+01 0.422E+01 -.277E-05 -.111E-04 0.199E-04
-.843E+02 0.416E+02 0.139E+02 0.888E+02 -.449E+02 -.143E+02 -.459E+01 0.338E+01 0.392E+00 -.217E-04 0.436E-05 0.922E-05
-.613E+02 0.427E+02 -.521E+02 0.626E+02 -.465E+02 0.564E+02 -.125E+01 0.382E+01 -.417E+01 -.446E-04 -.331E-05 0.735E-05
0.737E+02 0.100E+03 -.115E+02 -.778E+02 -.106E+03 0.121E+02 0.425E+01 0.583E+01 -.728E+00 -.223E-04 -.316E-04 0.355E-05
-.597E+02 -.118E+02 0.734E+02 0.630E+02 0.121E+02 -.778E+02 -.341E+01 -.292E+00 0.451E+01 -.103E-04 -.585E-05 0.129E-04
-----------------------------------------------------------------------------------------------
0.220E+00 0.224E+02 0.165E+02 0.213E-13 0.201E-12 0.142E-13 -.219E+00 -.224E+02 -.166E+02 0.327E-04 0.282E-03 0.581E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.20812 5.44852 0.26053 -0.033109 0.924189 -0.331574
20.39018 6.39508 0.38497 -0.195926 0.442624 -0.210502
21.41441 5.70227 1.01435 0.562738 -0.078292 0.215545
20.92216 4.30287 1.32275 0.935874 0.317569 0.221942
22.66040 6.30048 1.26833 0.073537 0.052248 0.056146
22.81286 7.64907 0.89375 0.446555 -0.139773 0.214046
21.78991 8.35538 0.28772 -0.321267 0.239316 -0.171953
20.55269 7.73976 39.99597 -0.007189 0.153874 -0.074531
22.28489 9.78570 0.06566 -0.133052 -0.746548 0.106084
24.01183 8.58135 1.03707 -0.631612 -0.467599 -0.090164
24.48958 11.08289 0.55588 -0.103602 -0.177816 0.036148
23.97239 12.37710 0.31997 -0.250184 0.045782 0.087013
24.77273 13.53344 0.42247 -0.235284 -0.208797 -0.070070
26.13990 13.43444 0.69746 -0.056088 0.004315 -0.267639
26.67158 12.16379 0.90721 -0.000577 -0.330050 -0.031275
25.87171 11.01245 0.83745 0.012813 -0.190644 0.101499
27.83716 14.72320 39.63754 -0.317046 -0.127227 0.048801
27.56096 15.65447 38.63436 0.051582 0.061365 -0.217437
28.40620 15.73281 37.51975 0.055447 0.104942 -0.125878
29.52602 14.90475 37.40667 0.028830 0.003894 0.058958
29.80467 14.00424 38.43665 0.159925 0.007065 -0.108935
28.96889 13.91814 39.55097 0.224309 -0.150881 -0.081665
19.60886 4.25001 0.85770 -0.068902 -0.125336 0.028351
23.63498 9.86695 0.54021 0.229730 0.355279 -0.013532
26.94026 14.58984 0.71799 -0.253885 -0.144528 -0.132514
18.12948 5.68640 39.74188 -0.084160 -0.206890 0.090301
21.55667 3.41074 1.86520 -0.278659 -0.113756 -0.036977
21.63374 10.68190 39.57744 -0.242225 0.614672 -0.282827
25.08840 8.25270 1.48609 0.647826 0.020233 0.242382
23.46474 5.74213 1.74582 0.085535 -0.013418 0.040996
19.75833 8.28118 39.48000 -0.054625 0.036047 0.046150
22.93134 12.49184 0.02366 -0.051560 0.015253 0.136075
24.32067 14.52257 0.27224 0.078929 -0.228391 -0.072752
27.74203 12.06669 1.10641 -0.207581 -0.165221 0.062710
26.34365 10.05108 1.01673 -0.018374 -0.087183 0.035581
26.68616 16.30300 38.69203 -0.063082 -0.071346 0.128469
28.18603 16.43724 36.70973 -0.058113 -0.013760 0.168355
30.68309 13.35676 38.36582 -0.044416 0.018324 0.059194
29.19358 13.19994 0.33453 0.055038 0.022452 0.103762
19.00583 3.42468 0.95919 0.218231 0.335589 -0.104004
30.18525 14.96247 36.53168 -0.156382 0.012422 0.135725
-----------------------------------------------------------------------------------
total drift: 0.000810 -0.016636 -0.016693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.9831129940 eV
energy without entropy= -291.9968785845 energy(sigma->0) = -291.98770152
d Force = 0.2068387E+00[ 0.389E-04, 0.414E+00] d Energy = 0.2032131E+00 0.363E-02
d Force = 0.9081108E+02[ 0.898E+02, 0.918E+02] d Ewald = 0.9080231E+02 0.877E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.9402474E-02 (-0.2767869E+01)
number of electron 140.0000065 magnetization
augmentation part 5.9100533 magnetization
free energy = -0.291973705106E+03 energy without entropy= -0.291987953321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.2799467E-01 (-0.5842245E-01)
number of electron 140.0000064 magnetization
augmentation part 5.8959340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
0.9563
free energy = -0.292001699773E+03 energy without entropy= -0.292015703271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.3249072E-02 (-0.3219571E-02)
number of electron 140.0000064 magnetization
augmentation part 5.8999381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.2673 1.2673
free energy = -0.291998450701E+03 energy without entropy= -0.292012743538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1181670E-03 (-0.8067674E-03)
number of electron 140.0000064 magnetization
augmentation part 5.9011762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.3641 0.9556 0.9556
free energy = -0.291998332534E+03 energy without entropy= -0.292012760898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1792578E-03 (-0.1514768E-03)
number of electron 140.0000064 magnetization
augmentation part 5.9008019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.4400 1.0501 1.0501 0.8692
free energy = -0.291998511792E+03 energy without entropy= -0.292012828929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9940429E-04 (-0.4054846E-04)
number of electron 140.0000064 magnetization
augmentation part 5.9001225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.4632 0.9483 0.9483 1.2054 1.2054
free energy = -0.291998611196E+03 energy without entropy= -0.292012919291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1410619E-03 (-0.7096210E-05)
number of electron 140.0000064 magnetization
augmentation part 5.9001498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
2.5253 1.3296 1.3296 0.9614 1.0356 1.0356
free energy = -0.291998752258E+03 energy without entropy= -0.292013070793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1605713E-03 (-0.1826695E-05)
number of electron 140.0000064 magnetization
augmentation part 5.9001759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.7223 2.2474 0.9377 0.9967 0.9967 1.1213 1.1213
free energy = -0.291998912829E+03 energy without entropy= -0.292013232049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1880860E-03 (-0.1938128E-05)
number of electron 140.0000064 magnetization
augmentation part 5.9001399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
3.0561 2.3650 1.4121 1.4121 1.0518 1.0518 0.9405 0.9405
free energy = -0.291999100915E+03 energy without entropy= -0.292013419976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1876218E-03 (-0.1597136E-05)
number of electron 140.0000064 magnetization
augmentation part 5.9001201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
3.9672 2.5819 1.9453 1.0842 1.0842 1.2175 0.9145 0.9724 0.9724
free energy = -0.291999288537E+03 energy without entropy= -0.292013608248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1129551E-03 (-0.9223032E-06)
number of electron 140.0000064 magnetization
augmentation part 5.9001451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
4.4648 2.5166 1.9199 1.4826 1.0437 1.0437 1.0788 0.9597 0.9803 0.9803
free energy = -0.291999401492E+03 energy without entropy= -0.292013723489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6222598E-04 (-0.2832293E-06)
number of electron 140.0000064 magnetization
augmentation part 5.9001327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
5.8610 2.5317 2.5317 1.9999 1.0673 1.0673 0.9759 0.9759 1.1541 0.9358
1.0345
free energy = -0.291999463718E+03 energy without entropy= -0.292013787285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6059468E-04 (-0.5113001E-06)
number of electron 140.0000064 magnetization
augmentation part 5.9001250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
6.3409 2.7252 2.5031 1.8412 1.0449 1.0449 1.2422 1.2422 0.9633 0.9633
0.9067 0.9959
free energy = -0.291999524313E+03 energy without entropy= -0.292013848505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1406619E-04 (-0.5107192E-07)
number of electron 140.0000064 magnetization
augmentation part 5.9001277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
6.9815 3.0859 2.5094 1.9168 1.9168 1.0687 1.0687 0.9588 0.9588 1.1385
1.0280 0.9215 0.9215
free energy = -0.291999538379E+03 energy without entropy= -0.292013862567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.1859299E-04 (-0.6141869E-07)
number of electron 140.0000064 magnetization
augmentation part 5.9001327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.4068 3.7413 2.5688 2.0116 1.5154 1.5154 1.3462 1.0697 1.0697 0.9659
0.9659 0.9533 0.9533 0.8675
free energy = -0.291999556972E+03 energy without entropy= -0.292013881222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.8528976E-05 (-0.2287272E-07)
number of electron 140.0000064 magnetization
augmentation part 5.9001327 magnetization
free energy = -0.291999565501E+03 energy without entropy= -0.292013889986E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3917 2 -60.5360 3 -60.5089 4 -62.3669 5 -60.3631
6 -60.5502 7 -60.5729 8 -60.3979 9 -62.4255 10 -62.4036
11 -60.6223 12 -59.3224 13 -59.2474 14 -60.5618 15 -59.2425
16 -59.3077 17 -60.4304 18 -59.0599 19 -59.0470 20 -58.9498
21 -59.0483 22 -59.0702 23 -75.5280 24 -75.9191 25 -81.5189
26 -80.9580 27 -80.9457 28 -80.9566 29 -80.9480 30 -43.2321
31 -43.2565 32 -42.3962 33 -42.4743 34 -42.6381 35 -42.3864
36 -42.3733 37 -42.3315 38 -42.3405 39 -42.5655 40 -45.6217
41 -42.2289
E-fermi : -5.8646 XC(G=0): -0.1249 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3671 2.00000
2 -27.2650 2.00000
3 -26.9314 2.00000
4 -26.7962 2.00000
5 -26.7930 2.00000
6 -24.4818 2.00000
7 -24.3514 2.00000
8 -22.8765 2.00000
9 -21.7612 2.00000
10 -21.3999 2.00000
11 -20.6977 2.00000
12 -20.1516 2.00000
13 -19.2662 2.00000
14 -18.9480 2.00000
15 -18.7396 2.00000
16 -18.4944 2.00000
17 -17.7390 2.00000
18 -17.4627 2.00000
19 -16.5140 2.00000
20 -16.1222 2.00000
21 -15.8493 2.00000
22 -15.3423 2.00000
23 -15.3087 2.00000
24 -15.0927 2.00000
25 -15.0078 2.00000
26 -14.5092 2.00000
27 -13.7769 2.00000
28 -13.6510 2.00000
29 -13.4290 2.00000
30 -12.8134 2.00000
31 -12.4576 2.00000
32 -12.3827 2.00000
33 -12.1248 2.00000
34 -12.0689 2.00000
35 -11.9978 2.00000
36 -11.8907 2.00000
37 -11.8076 2.00000
38 -11.5739 2.00000
39 -11.4146 2.00000
40 -11.2352 2.00000
41 -11.1315 2.00000
42 -11.0188 2.00000
43 -10.9400 2.00000
44 -10.8345 2.00000
45 -10.6929 2.00000
46 -10.5613 2.00000
47 -10.4215 2.00000
48 -10.3735 2.00000
49 -10.3170 2.00000
50 -10.2473 2.00000
51 -10.1905 2.00000
52 -9.7636 2.00000
53 -9.4673 2.00000
54 -9.1283 2.00000
55 -9.0405 2.00000
56 -8.8515 2.00000
57 -8.5143 2.00000
58 -8.0146 2.00000
59 -7.8546 2.00000
60 -7.8241 2.00000
61 -7.6090 2.00000
62 -7.3856 2.00000
63 -7.2130 2.00000
64 -7.1157 2.00000
65 -6.7863 2.00000
66 -6.7080 2.00000
67 -6.6073 2.00000
68 -6.5703 2.00001
69 -6.3004 2.00860
70 -6.0292 1.99140
71 -4.2491 -0.00000
72 -3.3102 -0.00000
73 -2.9108 -0.00000
74 -1.7749 -0.00000
75 -1.7069 -0.00000
76 -1.3682 -0.00000
77 -1.3217 -0.00000
78 -0.7995 -0.00000
79 -0.6059 -0.00000
80 -0.4352 0.00000
81 -0.2863 0.00000
82 -0.2432 0.00000
83 -0.2307 0.00000
84 -0.1516 0.00000
85 -0.0979 0.00000
86 -0.0368 0.00000
87 0.0067 0.00000
88 0.0121 0.00000
89 0.0587 0.00000
90 0.0776 0.00000
91 0.0979 0.00000
92 0.1040 0.00000
93 0.1130 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.003 0.000 -0.002 0.009 0.000 0.009
13.919 18.517 -0.004 0.000 -0.003 0.012 0.000 0.012
-0.003 -0.004 -4.571 0.002 0.005 8.949 -0.003 -0.009
0.000 0.000 0.002 -4.574 -0.007 -0.003 8.956 0.010
-0.002 -0.003 0.005 -0.007 -4.583 -0.009 0.010 8.967
0.009 0.012 8.949 -0.003 -0.009 -19.669 0.004 0.017
0.000 0.000 -0.003 8.956 0.010 0.004 -19.684 -0.014
0.009 0.012 -0.009 0.010 8.967 0.017 -0.014 -19.697
total augmentation occupancy for first ion, spin component: 1
8.911 -4.235 -0.069 -0.226 -0.630 -0.013 -0.050 -0.137
-4.235 2.168 0.094 0.130 0.413 0.010 0.031 0.087
-0.069 0.094 1.554 -0.153 0.022 0.143 -0.028 -0.007
-0.226 0.130 -0.153 1.290 0.301 -0.028 0.104 0.051
-0.630 0.413 0.022 0.301 1.892 -0.006 0.050 0.195
-0.013 0.010 0.143 -0.028 -0.006 0.014 -0.004 -0.002
-0.050 0.031 -0.028 0.104 0.050 -0.004 0.010 0.008
-0.137 0.087 -0.007 0.051 0.195 -0.002 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10138.66273 11758.39042 78.22801 4713.26005 -3297.85667 690.08251
Hartree 11087.56160 12774.73260 3048.37324 4571.12605 -2478.70813 256.10845
E(xc) -554.57957 -555.26889 -563.56066 -0.52665 -3.80863 2.34603
Local -22730.04121-26071.40728 -4776.38927 -9320.85193 5707.96083 -903.80368
n-local -260.75992 -258.00881 -246.01135 5.35153 6.76490 -7.83380
augment 27.68913 29.44519 27.22157 1.65011 0.28512 0.18494
Kinetic 2280.75981 2304.90076 2423.68105 21.99973 64.17214 -35.50658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3075563 -15.8161350 -7.0575589 -7.9911129 -1.1904361 1.5778745
in kB -0.2330056 -0.3959415 -0.1766791 -0.2000497 -0.0298014 0.0395005
external PRESSURE = -0.2685420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+03 0.387E+02 0.259E+02 -.100E+03 -.356E+02 -.259E+02 -.276E+01 -.351E+01 0.178E+00 0.801E-04 0.136E-03 -.246E-04
0.124E+03 -.113E+01 0.507E+02 -.124E+03 0.157E+01 -.510E+02 0.440E+00 -.124E+01 0.587E+00 0.679E-04 0.619E-05 0.213E-04
-.397E+02 0.110E+03 -.506E+02 0.401E+02 -.110E+03 0.507E+02 -.134E+01 -.937E-01 -.519E+00 -.149E-04 0.588E-04 -.326E-04
0.562E+01 0.108E+03 -.363E+02 -.363E+01 -.105E+03 0.358E+02 -.244E+01 -.377E+01 0.408E+00 0.114E-03 0.102E-03 -.355E-05
-.143E+03 0.157E+03 -.102E+03 0.146E+03 -.158E+03 0.104E+03 -.208E+01 0.166E+01 -.120E+01 -.643E-04 0.133E-04 -.347E-04
-.581E+02 0.932E+02 -.517E+02 0.582E+02 -.937E+02 0.520E+02 -.251E+00 0.152E+01 -.628E+00 -.754E-04 -.403E-04 -.178E-04
0.114E+03 -.271E+02 0.543E+02 -.115E+03 0.270E+02 -.545E+02 0.163E+01 0.285E+00 0.539E+00 -.139E-04 -.819E-04 0.211E-04
0.200E+03 -.779E+02 0.107E+03 -.202E+03 0.797E+02 -.108E+03 0.227E+01 -.134E+01 0.132E+01 0.313E-04 -.482E-04 0.311E-04
0.934E+02 -.377E+01 0.388E+02 -.958E+02 0.642E+00 -.389E+02 0.177E+01 0.412E+01 -.404E+00 -.156E-04 -.892E-05 -.103E-05
-.305E+02 0.809E+02 -.410E+02 0.283E+02 -.841E+02 0.413E+02 0.339E+01 0.296E+01 0.116E+00 0.158E-04 -.168E-04 0.117E-04
-.937E+01 -.319E+02 -.455E+01 0.130E+02 0.373E+02 0.464E+01 -.393E+01 -.560E+01 -.710E-01 0.905E-04 0.135E-03 0.160E-05
0.156E+03 -.138E+03 0.249E+02 -.158E+03 0.139E+03 -.253E+02 0.243E+01 -.134E+01 0.471E+00 0.853E-04 0.419E-04 0.189E-04
0.137E+03 -.204E+03 -.451E+00 -.138E+03 0.206E+03 -.318E-02 0.840E+00 -.144E+01 0.429E+00 0.253E-04 -.390E-04 0.131E-04
0.562E+01 -.629E+02 -.729E+02 -.924E+01 0.575E+02 0.723E+02 0.362E+01 0.517E+01 0.516E+00 -.532E-04 -.679E-04 0.504E-05
-.185E+03 0.506E+02 -.937E+02 0.187E+03 -.506E+02 0.942E+02 -.145E+01 0.511E+00 -.656E+00 -.495E-04 0.141E-04 -.820E-05
-.158E+03 0.953E+02 -.524E+02 0.159E+03 -.974E+02 0.529E+02 -.187E+01 0.195E+01 -.445E+00 0.115E-04 0.996E-04 -.123E-04
-.802E+02 -.112E+03 -.178E+01 0.843E+02 0.112E+03 -.366E+01 -.404E+01 -.519E+00 0.545E+01 0.332E-04 0.213E-04 -.193E-04
0.678E+02 -.216E+03 0.717E+02 -.690E+02 0.217E+03 -.720E+02 0.112E+01 -.110E+01 0.440E+00 -.640E-05 0.459E-04 -.284E-05
-.207E+02 -.179E+03 0.186E+03 0.210E+02 0.179E+03 -.187E+03 -.505E-01 -.679E+00 0.915E+00 0.590E-05 0.354E-04 -.183E-04
-.169E+03 -.522E+02 0.194E+03 0.170E+03 0.523E+02 -.195E+03 -.576E+00 0.398E-01 0.103E+01 0.195E-04 0.174E-04 -.180E-04
-.235E+03 0.660E+02 0.591E+02 0.236E+03 -.664E+02 -.597E+02 -.939E+00 0.393E+00 0.519E+00 0.334E-04 0.618E-05 0.277E-05
-.189E+03 0.570E+02 -.729E+02 0.190E+03 -.576E+02 0.737E+02 -.110E+01 0.806E+00 -.794E+00 0.277E-04 0.555E-05 0.176E-04
0.209E+03 0.286E+03 -.258E+02 -.210E+03 -.287E+03 0.256E+02 0.181E+01 0.259E+01 -.343E-02 0.715E-04 0.667E-04 -.129E-04
-.362E+02 -.604E+02 0.450E+01 0.382E+02 0.630E+02 -.505E+01 -.234E+01 -.309E+01 0.590E+00 0.931E-04 0.123E-03 0.766E-05
-.302E+02 -.304E+03 -.260E+03 0.263E+02 0.335E+03 0.290E+03 0.373E+01 -.309E+02 -.303E+02 -.512E-04 0.102E-05 0.341E-04
0.467E+03 0.110E+02 0.182E+03 -.518E+03 -.175E+01 -.206E+03 0.505E+02 -.895E+01 0.235E+02 0.988E-06 0.966E-04 -.527E-04
-.156E+03 0.429E+03 -.207E+03 0.183E+03 -.472E+03 0.232E+03 -.274E+02 0.426E+02 -.248E+02 0.106E-03 0.225E-04 0.781E-05
0.342E+03 -.305E+03 0.214E+03 -.372E+03 0.346E+03 -.236E+03 0.296E+02 -.408E+02 0.221E+02 -.251E-04 0.114E-03 -.362E-04
-.401E+03 0.222E+03 -.206E+03 0.449E+03 -.236E+03 0.226E+03 -.489E+02 0.147E+02 -.203E+02 0.118E-03 0.223E-04 0.324E-04
-.687E+02 0.612E+02 -.450E+02 0.735E+02 -.644E+02 0.478E+02 -.446E+01 0.311E+01 -.264E+01 -.337E-05 -.184E-05 -.300E-05
0.811E+02 -.416E+02 0.476E+02 -.857E+02 0.448E+02 -.506E+02 0.442E+01 -.298E+01 0.284E+01 -.255E-06 -.302E-05 0.134E-05
0.772E+02 -.520E+02 0.211E+02 -.835E+02 0.526E+02 -.227E+02 0.585E+01 -.618E+00 0.175E+01 0.214E-04 0.110E-04 0.638E-05
0.531E+02 -.888E+02 0.653E+01 -.554E+02 0.939E+02 -.740E+01 0.226E+01 -.525E+01 0.767E+00 0.116E-04 -.122E-04 0.450E-05
-.877E+02 0.240E+02 -.357E+02 0.935E+02 -.247E+02 0.369E+02 -.572E+01 0.438E+00 -.111E+01 -.149E-04 0.627E-05 -.362E-05
-.723E+02 0.568E+02 -.177E+02 0.750E+02 -.626E+02 0.189E+02 -.267E+01 0.543E+01 -.104E+01 0.384E-05 0.213E-04 -.366E-05
0.545E+02 -.779E+02 0.128E+02 -.591E+02 0.812E+02 -.124E+02 0.463E+01 -.340E+01 -.386E+00 0.100E-06 0.996E-05 0.193E-05
0.733E+01 -.650E+02 0.709E+02 -.859E+01 0.689E+02 -.754E+02 0.119E+01 -.374E+01 0.432E+01 0.122E-05 0.410E-05 -.688E-06
-.846E+02 0.420E+02 0.138E+02 0.894E+02 -.455E+02 -.142E+02 -.466E+01 0.347E+01 0.359E+00 0.446E-05 0.560E-05 0.388E-06
-.608E+02 0.422E+02 -.528E+02 0.621E+02 -.460E+02 0.572E+02 -.121E+01 0.380E+01 -.426E+01 0.402E-05 0.441E-05 0.330E-05
0.747E+02 0.102E+03 -.114E+02 -.796E+02 -.108E+03 0.121E+02 0.456E+01 0.624E+01 -.750E+00 -.147E-04 -.242E-04 0.236E-05
-.597E+02 -.119E+02 0.738E+02 0.631E+02 0.122E+02 -.783E+02 -.342E+01 -.302E+00 0.456E+01 0.950E-06 0.187E-05 -.149E-05
-----------------------------------------------------------------------------------------------
-.246E+01 0.189E+02 0.166E+02 0.135E-12 -.115E-12 0.995E-13 0.243E+01 -.189E+02 -.166E+02 0.675E-03 0.905E-03 -.613E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.22258 5.48121 0.25500 -0.124681 -0.428651 0.134462
20.39654 6.42186 0.37891 0.300587 -0.802141 0.379782
21.44121 5.71523 1.01879 -0.982750 -0.006019 -0.368948
20.95006 4.32988 1.32331 -0.448940 -0.361009 -0.047581
22.66353 6.30281 1.27067 0.692819 -0.064826 0.294571
22.81494 7.63452 0.90080 -0.190441 0.985192 -0.392963
21.77497 8.34863 0.28390 1.076610 0.246810 0.344841
20.55371 7.74432 39.99425 -0.279346 0.432372 -0.255862
22.28489 9.76248 0.06879 -0.599738 0.991808 -0.509902
23.99072 8.57082 1.03351 1.169461 -0.191246 0.440190
24.48742 11.08086 0.55860 -0.247647 -0.183632 0.019819
23.96210 12.37591 0.32697 0.010404 -0.380557 0.120242
24.76067 13.51993 0.41996 0.261535 0.037440 -0.025214
26.13266 13.42273 0.68114 0.001849 -0.268350 -0.044713
26.66714 12.14440 0.90624 -0.221603 0.446328 -0.173626
25.86784 11.00319 0.84185 -0.156431 -0.121166 0.013654
27.83047 14.71456 39.62781 0.067230 -0.169892 0.017695
27.56208 15.65776 38.62670 -0.099564 -0.185249 0.202190
28.40693 15.73719 37.51964 0.217198 -0.128381 -0.008485
29.52556 14.90489 37.41039 -0.040264 0.138196 -0.050416
29.80957 14.00564 38.43504 0.055512 -0.001760 -0.004881
28.98011 13.91136 39.54879 -0.460922 0.241922 0.010658
19.61463 4.25905 0.85648 1.318950 1.768614 -0.168467
23.63759 9.87029 0.53798 -0.351895 -0.515215 0.036867
26.92640 14.58516 0.70735 -0.185389 -0.299715 -0.306407
18.13074 5.66677 39.75227 -0.258903 0.343346 -0.187162
21.53300 3.40578 1.85944 0.332841 -0.107522 0.193289
21.64194 10.68908 39.57767 0.228672 -0.523905 0.190916
25.09306 8.26423 1.48555 -0.542228 0.070446 -0.158883
23.46250 5.74623 1.74386 0.282456 -0.132337 0.158506
19.76126 8.27901 39.48687 -0.265298 0.213088 -0.113428
22.93282 12.49410 0.03179 -0.427046 -0.008292 0.054982
24.32581 14.51019 0.26802 -0.055895 -0.071945 -0.094645
27.72926 12.05863 1.11018 0.072807 -0.223047 0.100644
26.34294 10.05185 1.01800 0.021645 -0.362663 0.086278
26.68251 16.29975 38.69852 -0.027221 -0.056815 0.066038
28.18257 16.43561 36.71947 -0.065563 0.194548 -0.106616
30.67926 13.35777 38.36951 0.178566 -0.082834 -0.015027
29.19714 13.20213 0.33935 0.107809 -0.058711 0.129330
19.02385 3.45107 0.95245 -0.293763 -0.388325 -0.003373
30.17937 14.96342 36.53595 -0.071424 0.014095 0.041644
-----------------------------------------------------------------------------------
total drift: -0.027840 -0.003166 -0.033694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.9995655012 eV
energy without entropy= -292.0138899861 energy(sigma->0) = -292.00434033
d Force = 0.1645517E-01[-0.191E+00, 0.224E+00] d Energy = 0.1645251E-01 0.266E-05
d Force =-0.2557926E+02[-0.254E+02,-0.257E+02] d Ewald =-0.2557826E+02-0.100E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016453 1 .order -0.016455 -0.223670 0.190759
(g-gl).g = 0.317E+00 g.g = 0.340E+00 gl.gl = 0.851E+00
g(Force) = 0.340E+00 g(Stress)= 0.000E+00 ortho =-0.996E-04
gamma = 0.37234
trial = 0.65803
opt step = 0.35514 (harmonic = 0.35514) maximal distance =0.01764179
next E = -292.043471 (d E = -0.06036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3849507E-01 (-0.5863324E+00)
number of electron 140.0000061 magnetization
augmentation part 5.8960020 magnetization
free energy = -0.292038052041E+03 energy without entropy= -0.292052143821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.5743085E-02 (-0.1236875E-01)
number of electron 140.0000062 magnetization
augmentation part 5.9043537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
0.9491
free energy = -0.292043795126E+03 energy without entropy= -0.292058020152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.6892817E-03 (-0.6797344E-03)
number of electron 140.0000062 magnetization
augmentation part 5.9015749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.0793 1.5029
free energy = -0.292043105844E+03 energy without entropy= -0.292057179955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3235540E-04 (-0.1892832E-03)
number of electron 140.0000062 magnetization
augmentation part 5.9010014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
2.3282 0.9426 0.9426
free energy = -0.292043138199E+03 energy without entropy= -0.292057134085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1351011E-04 (-0.3076214E-04)
number of electron 140.0000062 magnetization
augmentation part 5.9010657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
2.4404 1.0705 1.0705 0.8699
free energy = -0.292043151710E+03 energy without entropy= -0.292057202224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1593464E-04 (-0.9146779E-05)
number of electron 140.0000062 magnetization
augmentation part 5.9014323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.4543 0.9760 0.9760 1.2215 1.2215
free energy = -0.292043167644E+03 energy without entropy= -0.292057226231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3294191E-04 (-0.1641985E-05)
number of electron 140.0000062 magnetization
augmentation part 5.9014395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.5225 1.4617 1.2013 0.9612 1.0552 1.0552
free energy = -0.292043200586E+03 energy without entropy= -0.292057250497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3697383E-04 (-0.3957497E-06)
number of electron 140.0000062 magnetization
augmentation part 5.9014102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
2.6851 2.1716 0.9523 1.0327 1.0327 1.1193 1.1193
free energy = -0.292043237560E+03 energy without entropy= -0.292057288290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4828465E-04 (-0.4066829E-06)
number of electron 140.0000062 magnetization
augmentation part 5.9014260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
3.0002 2.3083 1.4003 1.4003 1.0654 1.0654 0.9324 0.9324
free energy = -0.292043285845E+03 energy without entropy= -0.292057337063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.5535492E-04 (-0.3612781E-06)
number of electron 140.0000062 magnetization
augmentation part 5.9014349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
3.8824 2.5455 1.9018 1.3465 1.0888 1.0888 0.9198 0.9936 0.9936
free energy = -0.292043341199E+03 energy without entropy= -0.292057391845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4141829E-04 (-0.3382751E-06)
number of electron 140.0000062 magnetization
augmentation part 5.9014167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
4.8607 2.5161 2.0948 1.5093 1.0596 1.0596 1.0274 0.9922 0.9738 0.9738
free energy = -0.292043382618E+03 energy without entropy= -0.292057432386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2215829E-04 (-0.8568356E-07)
number of electron 140.0000062 magnetization
augmentation part 5.9014218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8040
5.5871 2.5218 2.2115 2.2115 1.0815 1.0815 1.1736 0.9873 0.9873 0.9585
1.0420
free energy = -0.292043404776E+03 energy without entropy= -0.292057454142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1796220E-04 (-0.6366969E-07)
number of electron 140.0000062 magnetization
augmentation part 5.9014280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
6.3492 2.6528 2.6528 2.0856 1.0589 1.0589 1.2026 1.2026 0.9904 0.9904
0.8983 1.0338
free energy = -0.292043422738E+03 energy without entropy= -0.292057472259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7619649E-05 (-0.3155017E-07)
number of electron 140.0000062 magnetization
augmentation part 5.9014280 magnetization
free energy = -0.292043430358E+03 energy without entropy= -0.292057479710E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4067 2 -60.4763 3 -60.4495 4 -62.3780 5 -60.3283
6 -60.4877 7 -60.5102 8 -60.3660 9 -62.4283 10 -62.4016
11 -60.6117 12 -59.3271 13 -59.2552 14 -60.5592 15 -59.2441
16 -59.3122 17 -60.4286 18 -59.0602 19 -59.0523 20 -58.9526
21 -59.0522 22 -59.0659 23 -75.6419 24 -75.9093 25 -81.5094
26 -80.9610 27 -80.9451 28 -81.0085 29 -80.9913 30 -43.1597
31 -43.1743 32 -42.3534 33 -42.4562 34 -42.6053 35 -42.3576
36 -42.3763 37 -42.2893 38 -42.3126 39 -42.5528 40 -45.5749
41 -42.2222
E-fermi : -5.8752 XC(G=0): -0.1243 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3738 2.00000
2 -27.3567 2.00000
3 -26.9289 2.00000
4 -26.9125 2.00000
5 -26.8036 2.00000
6 -24.5299 2.00000
7 -24.4671 2.00000
8 -22.7967 2.00000
9 -21.7493 2.00000
10 -21.3979 2.00000
11 -20.6740 2.00000
12 -19.9907 2.00000
13 -19.2626 2.00000
14 -18.9151 2.00000
15 -18.7202 2.00000
16 -18.4893 2.00000
17 -17.7121 2.00000
18 -17.4065 2.00000
19 -16.5736 2.00000
20 -16.1012 2.00000
21 -15.8719 2.00000
22 -15.3582 2.00000
23 -15.2889 2.00000
24 -15.0747 2.00000
25 -15.0015 2.00000
26 -14.4769 2.00000
27 -13.7521 2.00000
28 -13.6431 2.00000
29 -13.3809 2.00000
30 -12.7869 2.00000
31 -12.4506 2.00000
32 -12.3847 2.00000
33 -12.1504 2.00000
34 -12.0236 2.00000
35 -11.9830 2.00000
36 -11.8160 2.00000
37 -11.7799 2.00000
38 -11.5563 2.00000
39 -11.4036 2.00000
40 -11.2338 2.00000
41 -11.1557 2.00000
42 -11.0141 2.00000
43 -10.9575 2.00000
44 -10.8362 2.00000
45 -10.6629 2.00000
46 -10.5506 2.00000
47 -10.4297 2.00000
48 -10.3597 2.00000
49 -10.3299 2.00000
50 -10.2467 2.00000
51 -10.1485 2.00000
52 -9.7689 2.00000
53 -9.4678 2.00000
54 -9.1177 2.00000
55 -9.0353 2.00000
56 -8.8504 2.00000
57 -8.5059 2.00000
58 -8.0336 2.00000
59 -7.8654 2.00000
60 -7.7072 2.00000
61 -7.6604 2.00000
62 -7.3583 2.00000
63 -7.2321 2.00000
64 -7.1155 2.00000
65 -6.7725 2.00000
66 -6.7252 2.00000
67 -6.6207 2.00000
68 -6.5576 2.00002
69 -6.3177 2.00758
70 -6.0402 1.99241
71 -4.1707 -0.00000
72 -3.2958 -0.00000
73 -2.8909 -0.00000
74 -1.7835 -0.00000
75 -1.6986 -0.00000
76 -1.3564 -0.00000
77 -1.3293 -0.00000
78 -0.7990 -0.00000
79 -0.6177 -0.00000
80 -0.4637 0.00000
81 -0.2648 0.00000
82 -0.2419 0.00000
83 -0.2117 0.00000
84 -0.1613 0.00000
85 -0.0738 0.00000
86 -0.0230 0.00000
87 0.0085 0.00000
88 0.0154 0.00000
89 0.0539 0.00000
90 0.0767 0.00000
91 0.0987 0.00000
92 0.1058 0.00000
93 0.1137 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.003 0.000 -0.002 0.011 -0.000 0.009
13.920 18.519 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.003 -0.005 -4.573 0.002 0.006 8.951 -0.004 -0.010
0.000 0.000 0.002 -4.575 -0.007 -0.004 8.957 0.010
-0.002 -0.003 0.006 -0.007 -4.584 -0.010 0.010 8.968
0.011 0.014 8.951 -0.004 -0.010 -19.672 0.004 0.019
-0.000 -0.000 -0.004 8.957 0.010 0.004 -19.687 -0.014
0.009 0.012 -0.010 0.010 8.968 0.019 -0.014 -19.698
total augmentation occupancy for first ion, spin component: 1
8.928 -4.246 -0.074 -0.218 -0.613 -0.013 -0.049 -0.134
-4.246 2.175 0.096 0.126 0.402 0.009 0.030 0.085
-0.074 0.096 1.563 -0.161 0.009 0.145 -0.030 -0.009
-0.218 0.126 -0.161 1.295 0.303 -0.029 0.105 0.051
-0.613 0.402 0.009 0.303 1.883 -0.009 0.051 0.193
-0.013 0.009 0.145 -0.029 -0.009 0.015 -0.005 -0.002
-0.049 0.030 -0.030 0.105 0.051 -0.005 0.010 0.009
-0.134 0.085 -0.009 0.051 0.193 -0.002 0.009 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10135.28613 11741.62067 86.64475 4688.22756 -3297.46025 697.52368
Hartree 11082.03638 12765.55725 3052.06548 4563.41571 -2476.02499 257.83370
E(xc) -554.46067 -555.18543 -563.43702 -0.58780 -3.81896 2.36901
Local -22720.45084-26047.10769 -4787.70653 -9292.10645 5704.14744 -911.51423
n-local -260.63989 -257.84221 -245.89061 5.43823 6.76826 -7.86519
augment 27.68306 29.52960 27.23783 1.75900 0.32387 0.12927
Kinetic 2279.46583 2305.26737 2422.44777 24.42510 64.80343 -36.56265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6801431 -16.7605826 -7.2384637 -9.4286488 -1.2611910 1.9135955
in kB -0.2423329 -0.4195848 -0.1812079 -0.2360370 -0.0315727 0.0479050
external PRESSURE = -0.2810418 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.105E+03 0.415E+02 0.257E+02 -.102E+03 -.379E+02 -.259E+02 -.267E+01 -.336E+01 0.155E+00 -.342E-04 0.138E-03 -.479E-04
0.124E+03 -.394E+01 0.519E+02 -.125E+03 0.474E+01 -.523E+02 0.423E+00 -.103E+01 0.520E+00 0.406E-04 0.387E-04 0.131E-04
-.424E+02 0.109E+03 -.516E+02 0.432E+02 -.109E+03 0.520E+02 -.108E+01 -.362E-01 -.465E+00 0.214E-04 0.524E-04 0.425E-05
0.739E+01 0.111E+03 -.369E+02 -.492E+01 -.108E+03 0.365E+02 -.231E+01 -.359E+01 0.394E+00 0.148E-03 0.242E-04 0.602E-04
-.142E+03 0.156E+03 -.101E+03 0.144E+03 -.158E+03 0.103E+03 -.214E+01 0.164E+01 -.121E+01 -.102E-03 -.209E-04 -.154E-04
-.582E+02 0.948E+02 -.521E+02 0.585E+02 -.956E+02 0.525E+02 -.223E+00 0.126E+01 -.533E+00 -.119E-03 -.951E-04 -.472E-05
0.116E+03 -.264E+02 0.548E+02 -.117E+03 0.264E+02 -.552E+02 0.136E+01 0.186E+00 0.476E+00 -.515E-04 -.143E-03 0.274E-04
0.199E+03 -.767E+02 0.106E+03 -.201E+03 0.784E+02 -.107E+03 0.225E+01 -.136E+01 0.130E+01 0.157E-04 -.981E-04 0.452E-04
0.916E+02 -.306E+01 0.373E+02 -.937E+02 -.711E+00 -.371E+02 0.172E+01 0.398E+01 -.392E+00 -.516E-04 -.105E-03 0.661E-05
-.291E+02 0.796E+02 -.401E+02 0.262E+02 -.828E+02 0.402E+02 0.325E+01 0.286E+01 0.103E+00 -.574E-04 -.890E-04 0.913E-05
-.920E+01 -.312E+02 -.439E+01 0.129E+02 0.365E+02 0.450E+01 -.386E+01 -.551E+01 -.838E-01 0.347E-04 0.473E-04 0.542E-05
0.155E+03 -.138E+03 0.262E+02 -.158E+03 0.139E+03 -.265E+02 0.231E+01 -.128E+01 0.479E+00 0.501E-04 0.268E-04 0.658E-05
0.138E+03 -.204E+03 -.195E+00 -.139E+03 0.205E+03 -.299E+00 0.720E+00 -.151E+01 0.448E+00 0.373E-06 -.514E-04 -.150E-04
0.688E+01 -.636E+02 -.751E+02 -.105E+02 0.582E+02 0.745E+02 0.363E+01 0.517E+01 0.425E+00 -.122E-03 -.175E-03 -.335E-04
-.185E+03 0.522E+02 -.939E+02 0.186E+03 -.524E+02 0.944E+02 -.142E+01 0.349E+00 -.608E+00 -.575E-04 -.189E-04 -.163E-04
-.158E+03 0.952E+02 -.519E+02 0.160E+03 -.973E+02 0.524E+02 -.185E+01 0.188E+01 -.410E+00 0.405E-05 0.541E-04 0.240E-07
-.804E+02 -.114E+03 -.232E+01 0.844E+02 0.114E+03 -.307E+01 -.409E+01 -.556E+00 0.541E+01 0.372E-04 -.439E-04 -.125E-03
0.679E+02 -.216E+03 0.726E+02 -.691E+02 0.217E+03 -.729E+02 0.118E+01 -.102E+01 0.345E+00 -.412E-04 -.144E-04 -.389E-04
-.200E+02 -.179E+03 0.186E+03 0.201E+02 0.179E+03 -.187E+03 -.421E-01 -.629E+00 0.857E+00 -.171E-04 0.605E-05 -.350E-04
-.170E+03 -.520E+02 0.194E+03 0.170E+03 0.521E+02 -.195E+03 -.575E+00 0.138E-01 0.104E+01 0.256E-04 -.104E-04 -.396E-04
-.235E+03 0.665E+02 0.591E+02 0.236E+03 -.669E+02 -.597E+02 -.896E+00 0.407E+00 0.467E+00 0.225E-04 -.522E-04 -.112E-04
-.190E+03 0.574E+02 -.719E+02 0.191E+03 -.581E+02 0.727E+02 -.929E+00 0.749E+00 -.816E+00 0.344E-05 -.612E-04 -.127E-04
0.211E+03 0.288E+03 -.260E+02 -.212E+03 -.289E+03 0.258E+02 0.183E+01 0.255E+01 0.325E-01 0.132E-04 0.361E-04 0.504E-05
-.361E+02 -.607E+02 0.402E+01 0.382E+02 0.634E+02 -.455E+01 -.210E+01 -.284E+01 0.545E+00 0.365E-04 0.304E-04 0.256E-07
-.307E+02 -.304E+03 -.261E+03 0.269E+02 0.335E+03 0.292E+03 0.354E+01 -.308E+02 -.304E+02 -.187E-03 -.187E-03 -.110E-03
0.466E+03 0.748E+01 0.183E+03 -.516E+03 0.307E+01 -.207E+03 0.500E+02 -.105E+02 0.239E+02 0.101E-04 -.749E-04 0.736E-04
-.159E+03 0.426E+03 -.207E+03 0.188E+03 -.468E+03 0.232E+03 -.288E+02 0.415E+02 -.249E+02 -.984E-04 0.733E-05 -.772E-05
0.344E+03 -.306E+03 0.215E+03 -.375E+03 0.347E+03 -.238E+03 0.304E+02 -.408E+02 0.225E+02 -.418E-04 -.195E-10 -.287E-04
-.402E+03 0.223E+03 -.207E+03 0.451E+03 -.239E+03 0.228E+03 -.492E+02 0.157E+02 -.207E+02 0.146E-04 -.419E-04 0.266E-04
-.684E+02 0.609E+02 -.448E+02 0.730E+02 -.641E+02 0.476E+02 -.442E+01 0.308E+01 -.262E+01 -.325E-04 0.697E-05 -.101E-04
0.806E+02 -.414E+02 0.476E+02 -.851E+02 0.444E+02 -.504E+02 0.436E+01 -.296E+01 0.283E+01 0.140E-04 -.250E-04 0.154E-04
0.768E+02 -.519E+02 0.211E+02 -.829E+02 0.525E+02 -.227E+02 0.578E+01 -.595E+00 0.172E+01 0.109E-04 0.110E-04 -.956E-06
0.533E+02 -.884E+02 0.643E+01 -.556E+02 0.935E+02 -.727E+01 0.229E+01 -.520E+01 0.756E+00 -.896E-05 -.150E-04 -.416E-05
-.875E+02 0.244E+02 -.355E+02 0.931E+02 -.251E+02 0.366E+02 -.567E+01 0.466E+00 -.108E+01 -.170E-04 -.129E-04 -.169E-05
-.721E+02 0.566E+02 -.177E+02 0.747E+02 -.622E+02 0.188E+02 -.262E+01 0.538E+01 -.103E+01 0.959E-06 0.123E-04 0.121E-05
0.544E+02 -.779E+02 0.132E+02 -.591E+02 0.813E+02 -.127E+02 0.463E+01 -.342E+01 -.344E+00 -.142E-04 -.502E-06 -.991E-05
0.717E+01 -.648E+02 0.708E+02 -.839E+01 0.686E+02 -.750E+02 0.116E+01 -.369E+01 0.428E+01 -.214E-05 0.602E-05 -.117E-04
-.844E+02 0.418E+02 0.138E+02 0.891E+02 -.452E+02 -.142E+02 -.463E+01 0.343E+01 0.375E+00 0.945E-05 -.153E-04 -.436E-05
-.610E+02 0.424E+02 -.525E+02 0.624E+02 -.463E+02 0.568E+02 -.123E+01 0.381E+01 -.422E+01 0.368E-05 -.189E-04 -.549E-06
0.743E+02 0.101E+03 -.114E+02 -.787E+02 -.107E+03 0.121E+02 0.441E+01 0.605E+01 -.740E+00 -.717E-04 -.954E-04 0.125E-04
-.597E+02 -.118E+02 0.736E+02 0.630E+02 0.122E+02 -.780E+02 -.341E+01 -.297E+00 0.454E+01 0.127E-04 -.994E-07 -.140E-04
-----------------------------------------------------------------------------------------------
-.122E+01 0.205E+02 0.166E+02 -.213E-12 0.941E-13 0.114E-12 0.120E+01 -.205E+02 -.166E+02 -.598E-03 -.968E-03 -.286E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.21592 5.46616 0.25755 -0.063162 0.186328 -0.070727
20.39362 6.40953 0.38170 0.087659 -0.225048 0.112413
21.42887 5.70926 1.01674 -0.269754 -0.025121 -0.105424
20.93722 4.31745 1.32305 0.167838 -0.033210 0.065266
22.66209 6.30174 1.26959 0.391129 -0.012016 0.179240
22.81398 7.64122 0.89756 0.092273 0.466014 -0.116809
21.78185 8.35174 0.28566 0.432855 0.232139 0.110256
20.55324 7.74222 39.99504 -0.146538 0.295416 -0.167101
22.28489 9.77317 0.06735 -0.400569 0.203015 -0.235318
24.00044 8.57567 1.03515 0.351037 -0.328880 0.200713
24.48842 11.08179 0.55735 -0.180907 -0.181829 0.027711
23.96684 12.37646 0.32375 -0.112152 -0.182990 0.104289
24.76622 13.52615 0.42112 0.031671 -0.077650 -0.045019
26.13599 13.42812 0.68865 -0.023952 -0.144395 -0.148774
26.66918 12.15333 0.90669 -0.120960 0.091396 -0.107328
25.86962 11.00745 0.83983 -0.076225 -0.152798 0.053310
27.83355 14.71854 39.63229 -0.107312 -0.152380 0.031346
27.56156 15.65625 38.63023 -0.028355 -0.072537 0.008591
28.40660 15.73518 37.51969 0.141782 -0.018777 -0.063538
29.52577 14.90482 37.40868 -0.008395 0.076321 -0.000276
29.80731 14.00500 38.43578 0.104583 0.001020 -0.052398
28.97495 13.91448 39.54979 -0.149251 0.065339 -0.032052
19.61197 4.25489 0.85704 0.675976 0.888163 -0.076569
23.63639 9.86875 0.53901 -0.084513 -0.115523 0.014119
26.93278 14.58731 0.71225 -0.217168 -0.228477 -0.227674
18.13016 5.67580 39.74749 -0.189281 0.093066 -0.064025
21.54389 3.40806 1.86209 0.062569 -0.121012 0.095334
21.63816 10.68577 39.57756 0.026921 -0.012359 -0.017458
25.09091 8.25892 1.48580 -0.008597 0.056678 0.018573
23.46353 5.74434 1.74476 0.191084 -0.076963 0.104100
19.75991 8.28001 39.48371 -0.166625 0.130794 -0.039001
22.93214 12.49306 0.02805 -0.251082 0.002016 0.093364
24.32345 14.51589 0.26997 0.005984 -0.144016 -0.084379
27.73514 12.06234 1.10844 -0.056987 -0.196818 0.082781
26.34326 10.05150 1.01741 0.002476 -0.234545 0.062914
26.68419 16.30124 38.69553 -0.044188 -0.063131 0.095084
28.18416 16.43636 36.71498 -0.061245 0.097127 0.021946
30.68102 13.35730 38.36781 0.075258 -0.035451 0.019364
29.19550 13.20112 0.33713 0.083867 -0.021757 0.117947
19.01555 3.43892 0.95555 -0.047290 -0.040514 -0.050235
30.18208 14.96299 36.53399 -0.110455 0.013364 0.085445
-----------------------------------------------------------------------------------
total drift: -0.021732 -0.011955 -0.034117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.0434303579 eV
energy without entropy= -292.0574797102 energy(sigma->0) = -292.04811348
d Force = 0.4391118E-01[ 0.170E-04, 0.878E-01] d Energy = 0.4386486E-01 0.463E-04
d Force = 0.1173154E+02[ 0.118E+02, 0.117E+02] d Ewald = 0.1173138E+02 0.157E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3110470E-01 (-0.1520763E+01)
number of electron 140.0000052 magnetization
augmentation part 5.9037728 magnetization
free energy = -0.292074527435E+03 energy without entropy= -0.292087802071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1939598E-01 (-0.2795716E-01)
number of electron 140.0000052 magnetization
augmentation part 5.9040303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
0.8997
free energy = -0.292093923413E+03 energy without entropy= -0.292106902114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1352071E-02 (-0.9299312E-03)
number of electron 140.0000052 magnetization
augmentation part 5.9029654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
1.0280 1.8425
free energy = -0.292092571342E+03 energy without entropy= -0.292105573626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6675053E-03 (-0.5197617E-03)
number of electron 140.0000052 magnetization
augmentation part 5.9040819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
2.2544 0.9217 0.9217
free energy = -0.292093238847E+03 energy without entropy= -0.292106269504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8583925E-04 (-0.1096285E-03)
number of electron 140.0000052 magnetization
augmentation part 5.9038535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.3793 0.9761 0.9761 0.8147
free energy = -0.292093324686E+03 energy without entropy= -0.292106290741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1003004E-04 (-0.1811524E-04)
number of electron 140.0000052 magnetization
augmentation part 5.9032968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
2.3441 1.0274 1.0274 1.1359 1.1359
free energy = -0.292093334716E+03 energy without entropy= -0.292106285349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2761388E-04 (-0.3189146E-05)
number of electron 140.0000052 magnetization
augmentation part 5.9034378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.5434 1.6455 1.0361 1.0361 1.1288 0.8294
free energy = -0.292093362330E+03 energy without entropy= -0.292106327642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4080200E-04 (-0.1382413E-05)
number of electron 140.0000052 magnetization
augmentation part 5.9034128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.5307 1.5522 1.5522 1.0421 1.0421 0.8796 1.0312
free energy = -0.292093403132E+03 energy without entropy= -0.292106364831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4376162E-04 (-0.9170004E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9033585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
2.5805 1.8439 1.4004 1.4004 0.9987 0.9987 0.9017 0.9017
free energy = -0.292093446894E+03 energy without entropy= -0.292106399630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4965289E-04 (-0.3662411E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9033680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
3.0601 2.4169 1.5270 1.5270 1.0182 1.0182 0.8540 0.9798 0.9798
free energy = -0.292093496547E+03 energy without entropy= -0.292106449395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5780768E-04 (-0.5333435E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9033843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
3.6893 2.3341 1.6728 1.6728 1.0219 1.0219 1.2782 1.1357 0.9176 0.9176
free energy = -0.292093554355E+03 energy without entropy= -0.292106509110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4541519E-04 (-0.2886454E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9033845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
4.0675 2.4599 2.0382 2.0382 1.0185 1.0185 1.1905 1.1905 0.8856 0.9680
0.9680
free energy = -0.292093599770E+03 energy without entropy= -0.292106556876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.2413364E-04 (-0.1470313E-06)
number of electron 140.0000052 magnetization
augmentation part 5.9033844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
5.5765 2.5252 1.9397 1.6465 1.6465 1.0283 1.0283 1.2087 1.2087 0.9347
0.9347 0.8814
free energy = -0.292093623903E+03 energy without entropy= -0.292106582990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1551831E-04 (-0.9436009E-07)
number of electron 140.0000052 magnetization
augmentation part 5.9033882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7992
6.4501 2.5997 2.2281 1.9202 1.9202 1.0232 1.0232 1.1320 1.1320 1.1909
0.9007 0.9346 0.9346
free energy = -0.292093639422E+03 energy without entropy= -0.292106599707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1488679E-04 (-0.6914114E-07)
number of electron 140.0000052 magnetization
augmentation part 5.9033896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
7.0711 3.1110 2.5126 1.7378 1.4840 1.4840 1.0264 1.0264 1.2108 1.2108
0.8668 0.9284 0.9284 1.0592
free energy = -0.292093654308E+03 energy without entropy= -0.292106615253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6630306E-05 (-0.3469898E-07)
number of electron 140.0000052 magnetization
augmentation part 5.9033896 magnetization
free energy = -0.292093660939E+03 energy without entropy= -0.292106622562E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3973 2 -60.5235 3 -60.4967 4 -62.3721 5 -60.3803
6 -60.5413 7 -60.5640 8 -60.4135 9 -62.4062 10 -62.3875
11 -60.5593 12 -59.2824 13 -59.2053 14 -60.5208 15 -59.2049
16 -59.2704 17 -60.4192 18 -59.0471 19 -59.0378 20 -58.9364
21 -59.0438 22 -59.0626 23 -75.5866 24 -75.7756 25 -81.5123
26 -80.9748 27 -80.9649 28 -81.0328 29 -81.0289 30 -43.3028
31 -43.3206 32 -42.3305 33 -42.4541 34 -42.5739 35 -42.3367
36 -42.3508 37 -42.3124 38 -42.3460 39 -42.4906 40 -45.2686
41 -42.2466
E-fermi : -5.8174 XC(G=0): -0.1241 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3952 2.00000
2 -27.3837 2.00000
3 -27.0020 2.00000
4 -26.9278 2.00000
5 -26.8322 2.00000
6 -24.4891 2.00000
7 -24.4011 2.00000
8 -22.7900 2.00000
9 -21.7127 2.00000
10 -21.3767 2.00000
11 -20.6858 2.00000
12 -20.0483 2.00000
13 -19.2245 2.00000
14 -18.8863 2.00000
15 -18.6968 2.00000
16 -18.4761 2.00000
17 -17.6822 2.00000
18 -17.5320 2.00000
19 -16.5769 2.00000
20 -16.0514 2.00000
21 -15.8481 2.00000
22 -15.3228 2.00000
23 -15.2740 2.00000
24 -15.0705 2.00000
25 -14.9867 2.00000
26 -14.4474 2.00000
27 -13.7665 2.00000
28 -13.6351 2.00000
29 -13.2971 2.00000
30 -12.8822 2.00000
31 -12.4302 2.00000
32 -12.3873 2.00000
33 -12.1466 2.00000
34 -11.9865 2.00000
35 -11.9089 2.00000
36 -11.8880 2.00000
37 -11.8484 2.00000
38 -11.5246 2.00000
39 -11.3991 2.00000
40 -11.2077 2.00000
41 -11.1845 2.00000
42 -10.9973 2.00000
43 -10.9920 2.00000
44 -10.8301 2.00000
45 -10.7025 2.00000
46 -10.5288 2.00000
47 -10.4697 2.00000
48 -10.3799 2.00000
49 -10.3140 2.00000
50 -10.2214 2.00000
51 -10.1337 2.00000
52 -9.8890 2.00000
53 -9.4484 2.00000
54 -9.1149 2.00000
55 -9.0174 2.00000
56 -8.8444 2.00000
57 -8.5014 2.00000
58 -8.0122 2.00000
59 -7.9001 2.00000
60 -7.7353 2.00000
61 -7.6315 2.00000
62 -7.4221 2.00000
63 -7.2853 2.00000
64 -7.1131 2.00000
65 -6.7606 2.00000
66 -6.7163 2.00000
67 -6.6186 2.00000
68 -6.5339 2.00000
69 -6.2936 2.00387
70 -5.9840 1.99612
71 -4.2401 -0.00000
72 -3.3479 -0.00000
73 -2.9213 -0.00000
74 -1.7562 -0.00000
75 -1.6597 -0.00000
76 -1.3402 -0.00000
77 -1.3214 -0.00000
78 -0.8092 -0.00000
79 -0.6071 -0.00000
80 -0.4714 0.00000
81 -0.2398 0.00000
82 -0.2304 0.00000
83 -0.1623 0.00000
84 -0.1384 0.00000
85 -0.0876 0.00000
86 -0.0424 0.00000
87 0.0058 0.00000
88 0.0116 0.00000
89 0.0546 0.00000
90 0.0791 0.00000
91 0.0996 0.00000
92 0.1064 0.00000
93 0.1135 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.003 0.000 -0.002 0.010 -0.000 0.009
13.920 18.518 -0.004 0.000 -0.003 0.014 -0.000 0.011
-0.003 -0.004 -4.572 0.002 0.005 8.949 -0.003 -0.009
0.000 0.000 0.002 -4.575 -0.007 -0.003 8.956 0.010
-0.002 -0.003 0.005 -0.007 -4.583 -0.009 0.010 8.967
0.010 0.014 8.949 -0.003 -0.009 -19.668 0.004 0.018
-0.000 -0.000 -0.003 8.956 0.010 0.004 -19.683 -0.014
0.009 0.011 -0.009 0.010 8.967 0.018 -0.014 -19.696
total augmentation occupancy for first ion, spin component: 1
8.963 -4.266 -0.096 -0.200 -0.590 -0.018 -0.046 -0.131
-4.266 2.185 0.111 0.114 0.387 0.012 0.029 0.083
-0.096 0.111 1.566 -0.157 0.022 0.144 -0.028 -0.007
-0.200 0.114 -0.157 1.293 0.301 -0.028 0.105 0.051
-0.590 0.387 0.022 0.301 1.894 -0.007 0.051 0.196
-0.018 0.012 0.144 -0.028 -0.007 0.015 -0.004 -0.002
-0.046 0.029 -0.028 0.105 0.051 -0.004 0.010 0.009
-0.131 0.083 -0.007 0.051 0.196 -0.002 0.009 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10151.80238 11755.54920 77.17803 4694.93830 -3308.11327 697.43455
Hartree 11095.99437 12775.75410 3049.05913 4566.41070 -2484.74888 258.19599
E(xc) -554.54926 -555.27059 -563.55541 -0.57254 -3.82567 2.36362
Local -22750.74196-26070.45820 -4776.03879 -9301.23651 5723.68318 -912.07532
n-local -260.60079 -257.93483 -245.85453 5.25019 6.74964 -7.80342
augment 27.70149 29.45689 27.28135 1.66168 0.30072 0.17205
Kinetic 2279.77138 2305.81724 2423.24526 24.81125 64.76395 -36.50768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2225335 -15.6863306 -7.2850933 -8.7369231 -1.1903284 1.7797863
in kB -0.2308771 -0.3926919 -0.1823752 -0.2187203 -0.0297987 0.0445552
external PRESSURE = -0.2686481 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+03 0.369E+02 0.281E+02 -.104E+03 -.335E+02 -.283E+02 -.254E+01 -.359E+01 0.294E+00 -.128E-04 -.257E-04 -.376E-05
0.122E+03 -.541E+01 0.516E+02 -.123E+03 0.656E+01 -.521E+02 0.357E+00 -.880E+00 0.423E+00 -.184E-04 -.214E-04 -.846E-05
-.438E+02 0.107E+03 -.508E+02 0.450E+02 -.107E+03 0.513E+02 -.905E+00 0.257E-02 -.376E+00 -.168E-04 -.282E-04 -.739E-05
0.220E+01 0.111E+03 -.382E+02 0.126E+00 -.107E+03 0.378E+02 -.261E+01 -.357E+01 0.283E+00 -.979E-05 -.424E-04 -.115E-05
-.142E+03 0.156E+03 -.102E+03 0.144E+03 -.158E+03 0.103E+03 -.240E+01 0.178E+01 -.138E+01 0.356E-04 -.137E-04 0.769E-05
-.555E+02 0.969E+02 -.519E+02 0.558E+02 -.981E+02 0.524E+02 -.142E+00 0.111E+01 -.449E+00 0.547E-04 0.770E-04 -.107E-04
0.117E+03 -.235E+02 0.541E+02 -.118E+03 0.234E+02 -.545E+02 0.121E+01 0.228E+00 0.369E+00 0.451E-04 0.804E-04 -.148E-04
0.199E+03 -.769E+02 0.106E+03 -.201E+03 0.784E+02 -.108E+03 0.250E+01 -.154E+01 0.151E+01 -.242E-04 0.342E-04 -.269E-04
0.915E+02 -.193E+01 0.380E+02 -.930E+02 -.183E+01 -.376E+02 0.185E+01 0.410E+01 -.359E+00 0.105E-03 0.122E-03 0.173E-05
-.283E+02 0.800E+02 -.396E+02 0.251E+02 -.825E+02 0.394E+02 0.335E+01 0.305E+01 0.930E-01 0.762E-04 0.146E-03 -.200E-04
-.103E+02 -.328E+02 -.478E+01 0.140E+02 0.380E+02 0.487E+01 -.380E+01 -.545E+01 -.336E-01 0.358E-04 0.615E-04 -.101E-04
0.156E+03 -.139E+03 0.239E+02 -.158E+03 0.140E+03 -.243E+02 0.236E+01 -.123E+01 0.403E+00 0.823E-06 0.526E-04 -.146E-04
0.138E+03 -.204E+03 -.187E+00 -.139E+03 0.205E+03 -.290E+00 0.757E+00 -.150E+01 0.425E+00 -.175E-04 0.367E-04 -.589E-05
0.599E+01 -.621E+02 -.720E+02 -.973E+01 0.567E+02 0.714E+02 0.362E+01 0.523E+01 0.504E+00 0.503E-04 0.996E-04 0.269E-04
-.185E+03 0.519E+02 -.934E+02 0.187E+03 -.522E+02 0.939E+02 -.135E+01 0.321E+00 -.605E+00 0.336E-04 -.127E-05 0.199E-04
-.158E+03 0.948E+02 -.530E+02 0.160E+03 -.968E+02 0.534E+02 -.183E+01 0.196E+01 -.472E+00 0.449E-04 0.170E-04 0.433E-05
-.807E+02 -.112E+03 -.133E+01 0.847E+02 0.113E+03 -.419E+01 -.406E+01 -.502E+00 0.539E+01 -.125E-03 -.195E-04 0.152E-03
0.672E+02 -.216E+03 0.723E+02 -.684E+02 0.217E+03 -.726E+02 0.113E+01 -.108E+01 0.431E+00 -.316E-04 -.221E-04 0.657E-04
-.202E+02 -.179E+03 0.185E+03 0.203E+02 0.180E+03 -.186E+03 -.182E+00 -.633E+00 0.982E+00 -.117E-04 -.124E-04 0.572E-04
-.170E+03 -.520E+02 0.193E+03 0.170E+03 0.520E+02 -.194E+03 -.538E+00 -.349E-02 0.103E+01 -.340E-04 0.912E-05 0.536E-04
-.235E+03 0.660E+02 0.584E+02 0.236E+03 -.664E+02 -.588E+02 -.105E+01 0.430E+00 0.567E+00 -.370E-04 0.172E-04 0.373E-04
-.190E+03 0.571E+02 -.723E+02 0.191E+03 -.578E+02 0.731E+02 -.969E+00 0.682E+00 -.731E+00 -.625E-04 -.103E-04 0.611E-04
0.211E+03 0.288E+03 -.258E+02 -.213E+03 -.290E+03 0.258E+02 0.152E+01 0.218E+01 -.214E-01 0.282E-04 0.254E-04 -.118E-04
-.348E+02 -.584E+02 0.441E+01 0.364E+02 0.603E+02 -.493E+01 -.185E+01 -.237E+01 0.546E+00 0.840E-04 0.134E-03 -.389E-05
-.297E+02 -.305E+03 -.259E+03 0.255E+02 0.336E+03 0.289E+03 0.407E+01 -.311E+02 -.302E+02 0.645E-04 0.568E-04 0.163E-03
0.467E+03 0.124E+02 0.181E+03 -.517E+03 -.328E+01 -.205E+03 0.505E+02 -.884E+01 0.234E+02 0.168E-05 0.561E-04 -.422E-04
-.154E+03 0.429E+03 -.207E+03 0.182E+03 -.472E+03 0.232E+03 -.273E+02 0.427E+02 -.249E+02 0.783E-04 -.823E-05 0.528E-05
0.344E+03 -.309E+03 0.216E+03 -.374E+03 0.351E+03 -.238E+03 0.296E+02 -.418E+02 0.224E+02 0.464E-04 0.236E-03 -.408E-04
-.404E+03 0.222E+03 -.208E+03 0.454E+03 -.236E+03 0.229E+03 -.499E+02 0.144E+02 -.206E+02 0.193E-03 0.133E-03 0.144E-04
-.686E+02 0.614E+02 -.450E+02 0.734E+02 -.647E+02 0.479E+02 -.450E+01 0.318E+01 -.267E+01 0.339E-04 -.180E-04 0.152E-04
0.812E+02 -.414E+02 0.475E+02 -.860E+02 0.447E+02 -.505E+02 0.450E+01 -.300E+01 0.286E+01 -.246E-04 0.247E-04 -.196E-04
0.769E+02 -.523E+02 0.208E+02 -.830E+02 0.529E+02 -.224E+02 0.578E+01 -.642E+00 0.172E+01 0.453E-05 0.117E-04 -.240E-05
0.532E+02 -.888E+02 0.666E+01 -.556E+02 0.940E+02 -.753E+01 0.227E+01 -.526E+01 0.779E+00 0.655E-05 -.841E-05 0.105E-05
-.876E+02 0.243E+02 -.359E+02 0.932E+02 -.249E+02 0.371E+02 -.566E+01 0.488E+00 -.113E+01 -.436E-05 0.146E-05 0.309E-05
-.724E+02 0.564E+02 -.177E+02 0.751E+02 -.620E+02 0.188E+02 -.265E+01 0.538E+01 -.103E+01 0.133E-04 0.733E-05 0.145E-05
0.544E+02 -.779E+02 0.127E+02 -.590E+02 0.812E+02 -.123E+02 0.462E+01 -.339E+01 -.405E+00 0.109E-05 -.151E-04 0.186E-04
0.757E+01 -.651E+02 0.707E+02 -.882E+01 0.690E+02 -.751E+02 0.123E+01 -.375E+01 0.428E+01 -.738E-07 -.957E-05 0.214E-04
-.845E+02 0.420E+02 0.136E+02 0.893E+02 -.456E+02 -.140E+02 -.466E+01 0.349E+01 0.346E+00 -.154E-04 0.942E-05 0.120E-04
-.610E+02 0.418E+02 -.527E+02 0.623E+02 -.455E+02 0.568E+02 -.122E+01 0.373E+01 -.419E+01 -.227E-04 -.104E-05 0.116E-04
0.733E+02 0.997E+02 -.109E+02 -.769E+02 -.105E+03 0.114E+02 0.411E+01 0.562E+01 -.658E+00 0.257E-04 0.320E-04 -.489E-05
-.599E+02 -.118E+02 0.740E+02 0.633E+02 0.122E+02 -.787E+02 -.345E+01 -.295E+00 0.461E+01 -.121E-04 0.935E-06 0.193E-04
-----------------------------------------------------------------------------------------------
-.185E+01 0.203E+02 0.165E+02 -.682E-12 -.325E-12 -.568E-13 0.182E+01 -.203E+02 -.166E+02 0.583E-03 0.122E-02 0.525E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.22112 5.48741 0.25283 -0.021733 -0.203006 0.079098
20.39923 6.41605 0.38200 0.025696 0.271275 -0.101573
21.43412 5.71483 1.01586 0.296584 0.181044 0.048594
20.95561 4.32961 1.32520 -0.281299 -0.076284 -0.083642
22.67489 6.30253 1.27589 -0.197243 0.316278 -0.167662
22.81765 7.64758 0.89762 0.112147 -0.111094 0.066423
21.78707 8.35515 0.28698 -0.085973 0.149946 -0.092444
20.54951 7.75295 39.98939 0.410391 -0.094929 0.214470
22.27334 9.76775 0.06209 0.355042 0.345207 0.038344
24.00030 8.56108 1.03921 0.222415 0.533012 -0.077592
24.48215 11.07557 0.55947 -0.125654 -0.232481 0.056533
23.95861 12.37060 0.33016 -0.034181 -0.166865 0.063796
24.76128 13.51734 0.41860 0.081245 -0.162775 -0.050412
26.13178 13.41827 0.67644 -0.121611 -0.161472 -0.060427
26.66354 12.14654 0.90312 -0.081161 -0.021156 -0.086944
25.86554 10.99855 0.84350 -0.148418 -0.014112 -0.017869
27.82720 14.70995 39.62847 0.001340 -0.016626 -0.127817
27.56129 15.65575 38.62675 -0.015281 -0.197040 0.121800
28.41104 15.73676 37.51781 -0.109928 0.011492 0.164463
29.52530 14.90709 37.41047 0.090146 -0.018693 0.006964
29.81271 14.00571 38.43349 -0.147396 0.059717 0.133846
28.97610 13.91307 39.54781 -0.139333 -0.028060 0.060544
19.63426 4.28488 0.85424 -0.230847 -0.237425 0.013232
23.63522 9.86705 0.53833 -0.298127 -0.428919 0.026517
26.91979 14.57845 0.70051 -0.092039 -0.159906 -0.236125
18.12532 5.66895 39.75069 -0.063821 0.257144 -0.073476
21.53420 3.40217 1.86205 0.265215 -0.077683 0.154796
21.64293 10.68891 39.57717 -0.274489 0.075445 -0.166151
25.09293 8.26616 1.48607 0.222660 -0.223025 0.178224
23.46795 5.74412 1.74681 0.380955 -0.174663 0.211130
19.75653 8.28272 39.48592 -0.323967 0.279490 -0.165650
22.92562 12.49422 0.03469 -0.278475 -0.030033 0.101886
24.32612 14.50572 0.26548 -0.069820 -0.028987 -0.097111
27.72729 12.05276 1.11266 -0.027478 -0.170930 0.065498
26.34299 10.04511 1.01984 -0.012248 -0.246872 0.072211
26.68115 16.29785 38.70142 -0.004958 -0.066184 0.041714
28.18071 16.43837 36.72035 -0.029386 0.157378 -0.087317
30.68133 13.35677 38.37016 0.181070 -0.076650 -0.017324
29.19965 13.20156 0.34288 0.049625 0.065624 -0.015161
19.02294 3.45057 0.95083 0.507152 0.695293 -0.127244
30.17604 14.96383 36.53852 0.013182 0.027527 -0.068140
-----------------------------------------------------------------------------------
total drift: -0.020001 -0.016348 -0.036447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.0936609387 eV
energy without entropy= -292.1066225617 energy(sigma->0) = -292.09798148
d Force = 0.5054365E-01[-0.921E-02, 0.110E+00] d Energy = 0.5023058E-01 0.313E-03
d Force =-0.2097705E+02[-0.207E+02,-0.212E+02] d Ewald =-0.2097829E+02 0.124E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.050231 1 .order -0.050544 -0.110297 0.009210
(g-gl).g = 0.182E+00 g.g = 0.185E+00 gl.gl = 0.340E+00
g(Force) = 0.185E+00 g(Stress)= 0.000E+00 ortho =-0.560E-04
gamma = 0.53497
trial = 0.59745
opt step = 0.55073 (harmonic = 0.55141) maximal distance =0.02764618
next E = -292.094021 (d E = -0.05059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2537046E-03 (-0.9308625E-02)
number of electron 140.0000053 magnetization
augmentation part 5.9031914 magnetization
free energy = -0.292093908013E+03 energy without entropy= -0.292106917866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1170559E-03 (-0.1739366E-03)
number of electron 140.0000053 magnetization
augmentation part 5.9032944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
0.8824
free energy = -0.292094025069E+03 energy without entropy= -0.292107058491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.7252552E-05 (-0.5653658E-05)
number of electron 140.0000053 magnetization
augmentation part 5.9032944 magnetization
free energy = -0.292094017816E+03 energy without entropy= -0.292107048006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3994 2 -60.5203 3 -60.4936 4 -62.3736 5 -60.3765
6 -60.5372 7 -60.5599 8 -60.4101 9 -62.4071 10 -62.3875
11 -60.5620 12 -59.2840 13 -59.2074 14 -60.5218 15 -59.2063
16 -59.2718 17 -60.4194 18 -59.0478 19 -59.0383 20 -58.9370
21 -59.0439 22 -59.0626 23 -75.5938 24 -75.7869 25 -81.5123
26 -80.9749 27 -80.9647 28 -81.0302 29 -81.0252 30 -43.2918
31 -43.3096 32 -42.3295 33 -42.4534 34 -42.5756 35 -42.3354
36 -42.3522 37 -42.3100 38 -42.3424 39 -42.4947 40 -45.2972
41 -42.2441
E-fermi : -5.8212 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3934 2.00000
2 -27.3824 2.00000
3 -26.9959 2.00000
4 -26.9283 2.00000
5 -26.8294 2.00000
6 -24.4909 2.00000
7 -24.4076 2.00000
8 -22.7916 2.00000
9 -21.7144 2.00000
10 -21.3778 2.00000
11 -20.6855 2.00000
12 -20.0447 2.00000
13 -19.2270 2.00000
14 -18.8870 2.00000
15 -18.6979 2.00000
16 -18.4768 2.00000
17 -17.6848 2.00000
18 -17.5224 2.00000
19 -16.5759 2.00000
20 -16.0547 2.00000
21 -15.8498 2.00000
22 -15.3253 2.00000
23 -15.2748 2.00000
24 -15.0711 2.00000
25 -14.9880 2.00000
26 -14.4494 2.00000
27 -13.7659 2.00000
28 -13.6349 2.00000
29 -13.3039 2.00000
30 -12.8753 2.00000
31 -12.4313 2.00000
32 -12.3872 2.00000
33 -12.1472 2.00000
34 -11.9862 2.00000
35 -11.9153 2.00000
36 -11.8833 2.00000
37 -11.8465 2.00000
38 -11.5271 2.00000
39 -11.3988 2.00000
40 -11.2089 2.00000
41 -11.1827 2.00000
42 -10.9947 2.00000
43 -10.9928 2.00000
44 -10.8299 2.00000
45 -10.7000 2.00000
46 -10.5296 2.00000
47 -10.4666 2.00000
48 -10.3788 2.00000
49 -10.3145 2.00000
50 -10.2223 2.00000
51 -10.1355 2.00000
52 -9.8804 2.00000
53 -9.4491 2.00000
54 -9.1143 2.00000
55 -9.0181 2.00000
56 -8.8443 2.00000
57 -8.5010 2.00000
58 -8.0130 2.00000
59 -7.8984 2.00000
60 -7.7341 2.00000
61 -7.6350 2.00000
62 -7.4181 2.00000
63 -7.2811 2.00000
64 -7.1129 2.00000
65 -6.7609 2.00000
66 -6.7172 2.00000
67 -6.6189 2.00000
68 -6.5351 2.00001
69 -6.2948 2.00410
70 -5.9878 1.99590
71 -4.2352 -0.00000
72 -3.3445 -0.00000
73 -2.9191 -0.00000
74 -1.7570 -0.00000
75 -1.6617 -0.00000
76 -1.3404 -0.00000
77 -1.3217 -0.00000
78 -0.8096 -0.00000
79 -0.6084 -0.00000
80 -0.4733 0.00000
81 -0.2397 0.00000
82 -0.2321 0.00000
83 -0.1644 0.00000
84 -0.1424 0.00000
85 -0.0862 0.00000
86 -0.0388 0.00000
87 0.0064 0.00000
88 0.0128 0.00000
89 0.0548 0.00000
90 0.0798 0.00000
91 0.1012 0.00000
92 0.1082 0.00000
93 0.1159 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.003 0.000 -0.002 0.010 -0.000 0.009
13.920 18.518 -0.004 0.000 -0.003 0.014 -0.000 0.011
-0.003 -0.004 -4.572 0.002 0.005 8.949 -0.003 -0.009
0.000 0.000 0.002 -4.575 -0.007 -0.003 8.956 0.010
-0.002 -0.003 0.005 -0.007 -4.583 -0.009 0.010 8.968
0.010 0.014 8.949 -0.003 -0.009 -19.668 0.004 0.018
-0.000 -0.000 -0.003 8.956 0.010 0.004 -19.684 -0.014
0.009 0.011 -0.009 0.010 8.968 0.018 -0.014 -19.696
total augmentation occupancy for first ion, spin component: 1
8.961 -4.265 -0.094 -0.202 -0.591 -0.017 -0.046 -0.131
-4.265 2.185 0.109 0.115 0.388 0.012 0.029 0.083
-0.094 0.109 1.566 -0.157 0.021 0.144 -0.028 -0.007
-0.202 0.115 -0.157 1.293 0.301 -0.028 0.105 0.051
-0.591 0.388 0.021 0.301 1.893 -0.007 0.051 0.196
-0.017 0.012 0.144 -0.028 -0.007 0.015 -0.004 -0.002
-0.046 0.029 -0.028 0.105 0.051 -0.004 0.010 0.009
-0.131 0.083 -0.007 0.051 0.196 -0.002 0.009 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10150.53136 11754.45074 77.92411 4694.37745 -3307.29101 697.45981
Hartree 11094.89121 12774.93920 3049.31494 4566.15132 -2484.06559 258.17195
E(xc) -554.54290 -555.26488 -563.54662 -0.57425 -3.82519 2.36427
Local -22748.37215-26068.60457 -4776.97841 -9300.47123 5722.16208 -912.04920
n-local -260.60321 -257.92822 -245.85756 5.26207 6.75178 -7.80873
augment 27.70085 29.46331 27.27869 1.66934 0.30253 0.16875
Kinetic 2279.74874 2305.77745 2423.18035 24.78326 64.76758 -36.51223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2462296 -15.7671026 -7.2846506 -8.8020293 -1.1978259 1.7946237
in kB -0.2314703 -0.3947140 -0.1823641 -0.2203502 -0.0299864 0.0449266
external PRESSURE = -0.2695161 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+03 0.373E+02 0.279E+02 -.104E+03 -.339E+02 -.281E+02 -.255E+01 -.357E+01 0.283E+00 0.420E-03 -.226E-02 0.170E-02
0.123E+03 -.529E+01 0.516E+02 -.123E+03 0.642E+01 -.522E+02 0.362E+00 -.892E+00 0.431E+00 -.189E-02 0.189E-02 -.130E-02
-.437E+02 0.107E+03 -.509E+02 0.449E+02 -.107E+03 0.513E+02 -.918E+00 -.130E-03 -.383E+00 0.201E-02 -.146E-02 0.118E-02
0.262E+01 0.111E+03 -.381E+02 -.276E+00 -.107E+03 0.377E+02 -.258E+01 -.357E+01 0.291E+00 -.310E-02 -.401E-03 -.801E-03
-.142E+03 0.156E+03 -.102E+03 0.144E+03 -.158E+03 0.103E+03 -.238E+01 0.177E+01 -.137E+01 0.480E-02 0.209E-03 0.268E-02
-.557E+02 0.967E+02 -.519E+02 0.560E+02 -.979E+02 0.524E+02 -.149E+00 0.112E+01 -.455E+00 0.904E-02 0.892E-02 0.127E-02
0.117E+03 -.237E+02 0.541E+02 -.118E+03 0.236E+02 -.546E+02 0.122E+01 0.224E+00 0.377E+00 0.523E-02 0.110E-01 -.119E-02
0.199E+03 -.769E+02 0.106E+03 -.201E+03 0.784E+02 -.108E+03 0.248E+01 -.153E+01 0.149E+01 -.170E-02 0.360E-02 -.145E-02
0.915E+02 -.202E+01 0.379E+02 -.930E+02 -.174E+01 -.376E+02 0.184E+01 0.409E+01 -.362E+00 0.456E-02 0.366E-02 0.142E-03
-.283E+02 0.799E+02 -.396E+02 0.252E+02 -.825E+02 0.395E+02 0.334E+01 0.303E+01 0.937E-01 0.201E-02 0.518E-02 -.429E-03
-.102E+02 -.327E+02 -.475E+01 0.139E+02 0.379E+02 0.484E+01 -.381E+01 -.546E+01 -.374E-01 -.278E-02 -.289E-02 0.207E-02
0.156E+03 -.139E+03 0.241E+02 -.158E+03 0.140E+03 -.245E+02 0.235E+01 -.123E+01 0.410E+00 -.228E-02 -.488E-03 0.447E-02
0.138E+03 -.204E+03 -.184E+00 -.139E+03 0.205E+03 -.291E+00 0.754E+00 -.150E+01 0.426E+00 -.268E-04 -.738E-02 -.190E-02
0.607E+01 -.622E+02 -.722E+02 -.980E+01 0.568E+02 0.717E+02 0.362E+01 0.522E+01 0.497E+00 -.556E-02 -.913E-02 -.612E-02
-.185E+03 0.519E+02 -.934E+02 0.186E+03 -.522E+02 0.939E+02 -.135E+01 0.323E+00 -.605E+00 -.661E-02 -.371E-02 -.322E-02
-.158E+03 0.949E+02 -.529E+02 0.160E+03 -.968E+02 0.533E+02 -.184E+01 0.195E+01 -.467E+00 -.320E-03 -.175E-02 0.172E-02
-.806E+02 -.112E+03 -.140E+01 0.847E+02 0.113E+03 -.410E+01 -.406E+01 -.507E+00 0.539E+01 -.199E-02 -.528E-02 -.611E-02
0.673E+02 -.216E+03 0.723E+02 -.685E+02 0.217E+03 -.726E+02 0.114E+01 -.108E+01 0.425E+00 -.254E-02 -.189E-02 -.128E-02
-.202E+02 -.179E+03 0.185E+03 0.202E+02 0.180E+03 -.186E+03 -.171E+00 -.633E+00 0.972E+00 0.824E-03 0.920E-03 0.176E-03
-.170E+03 -.520E+02 0.193E+03 0.170E+03 0.520E+02 -.194E+03 -.541E+00 -.175E-02 0.103E+01 0.124E-02 0.156E-02 -.279E-03
-.235E+03 0.661E+02 0.585E+02 0.236E+03 -.665E+02 -.589E+02 -.104E+01 0.429E+00 0.559E+00 0.204E-02 -.911E-03 0.987E-03
-.190E+03 0.571E+02 -.723E+02 0.191E+03 -.578E+02 0.731E+02 -.966E+00 0.687E+00 -.738E+00 -.513E-03 -.236E-02 -.750E-03
0.211E+03 0.288E+03 -.258E+02 -.213E+03 -.290E+03 0.258E+02 0.154E+01 0.221E+01 -.170E-01 0.201E-01 0.276E-01 -.294E-02
-.350E+02 -.586E+02 0.438E+01 0.365E+02 0.606E+02 -.490E+01 -.187E+01 -.241E+01 0.546E+00 0.625E-02 0.937E-02 -.728E-03
-.297E+02 -.305E+03 -.260E+03 0.256E+02 0.336E+03 0.290E+03 0.403E+01 -.311E+02 -.303E+02 -.271E-01 -.231E-01 -.194E-01
0.467E+03 0.120E+02 0.182E+03 -.517E+03 -.278E+01 -.205E+03 0.505E+02 -.896E+01 0.235E+02 -.174E-01 -.145E-01 0.376E-02
-.155E+03 0.429E+03 -.207E+03 0.182E+03 -.472E+03 0.232E+03 -.274E+02 0.426E+02 -.249E+02 -.173E-01 -.170E-01 0.283E-02
0.344E+03 -.309E+03 0.216E+03 -.374E+03 0.350E+03 -.238E+03 0.297E+02 -.417E+02 0.224E+02 0.206E-01 0.610E-02 0.387E-02
-.404E+03 0.222E+03 -.208E+03 0.454E+03 -.236E+03 0.229E+03 -.499E+02 0.145E+02 -.206E+02 -.210E-02 0.254E-01 -.463E-02
-.685E+02 0.613E+02 -.450E+02 0.734E+02 -.647E+02 0.478E+02 -.449E+01 0.317E+01 -.267E+01 0.226E-03 0.111E-02 -.831E-04
0.811E+02 -.414E+02 0.475E+02 -.859E+02 0.447E+02 -.505E+02 0.449E+01 -.299E+01 0.286E+01 0.606E-03 0.611E-03 0.332E-03
0.769E+02 -.523E+02 0.208E+02 -.830E+02 0.529E+02 -.224E+02 0.578E+01 -.638E+00 0.172E+01 0.827E-03 -.816E-03 0.149E-02
0.532E+02 -.888E+02 0.664E+01 -.556E+02 0.940E+02 -.751E+01 0.227E+01 -.526E+01 0.777E+00 -.968E-04 -.205E-02 -.460E-03
-.876E+02 0.243E+02 -.358E+02 0.932E+02 -.249E+02 0.370E+02 -.566E+01 0.486E+00 -.113E+01 -.148E-02 -.142E-02 -.314E-03
-.724E+02 0.564E+02 -.177E+02 0.750E+02 -.621E+02 0.188E+02 -.264E+01 0.538E+01 -.103E+01 -.142E-02 0.911E-03 -.277E-04
0.544E+02 -.779E+02 0.128E+02 -.590E+02 0.812E+02 -.123E+02 0.462E+01 -.339E+01 -.401E+00 -.476E-03 -.456E-03 0.710E-04
0.753E+01 -.651E+02 0.707E+02 -.879E+01 0.690E+02 -.750E+02 0.122E+01 -.374E+01 0.428E+01 -.332E-04 0.146E-03 0.481E-03
-.845E+02 0.420E+02 0.136E+02 0.893E+02 -.455E+02 -.140E+02 -.466E+01 0.348E+01 0.348E+00 -.204E-03 0.198E-03 0.334E-03
-.610E+02 0.419E+02 -.526E+02 0.623E+02 -.455E+02 0.568E+02 -.122E+01 0.374E+01 -.419E+01 0.259E-03 -.501E-03 0.119E-03
0.734E+02 0.998E+02 -.109E+02 -.770E+02 -.105E+03 0.115E+02 0.414E+01 0.565E+01 -.665E+00 -.206E-02 -.265E-02 0.219E-03
-.599E+02 -.118E+02 0.740E+02 0.633E+02 0.122E+02 -.786E+02 -.345E+01 -.295E+00 0.461E+01 -.430E-03 0.167E-03 0.623E-03
-----------------------------------------------------------------------------------------------
-.178E+01 0.203E+02 0.166E+02 -.924E-13 0.210E-12 -.114E-12 0.178E+01 -.204E+02 -.166E+02 -.184E-01 0.625E-02 -.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.22072 5.48575 0.25319 -0.025369 -0.173521 0.068410
20.39879 6.41554 0.38197 0.030281 0.231122 -0.083975
21.43371 5.71440 1.01593 0.251889 0.165161 0.036346
20.95417 4.32866 1.32503 -0.247590 -0.072918 -0.073337
22.67389 6.30247 1.27540 -0.153493 0.291965 -0.141475
22.81736 7.64709 0.89761 0.110756 -0.066421 0.052305
21.78666 8.35488 0.28688 -0.045852 0.155728 -0.076550
20.54980 7.75212 39.98983 0.367010 -0.065161 0.184856
22.27425 9.76817 0.06250 0.299050 0.333104 0.018183
24.00031 8.56222 1.03889 0.229825 0.468865 -0.057289
24.48264 11.07606 0.55931 -0.129788 -0.228322 0.054390
23.95925 12.37106 0.32966 -0.040267 -0.168759 0.067107
24.76167 13.51803 0.41880 0.077131 -0.155803 -0.050056
26.13211 13.41904 0.67739 -0.113092 -0.160351 -0.066267
26.66398 12.14707 0.90340 -0.083705 -0.012458 -0.088542
25.86586 10.99925 0.84321 -0.143941 -0.023172 -0.011903
27.82770 14.71062 39.62876 -0.006762 -0.027047 -0.116347
27.56131 15.65579 38.62703 -0.016126 -0.187213 0.113545
28.41069 15.73664 37.51796 -0.090324 0.009101 0.146880
29.52534 14.90691 37.41033 0.082563 -0.011383 0.006483
29.81228 14.00565 38.43367 -0.127623 0.055264 0.119597
28.97601 13.91318 39.54797 -0.140055 -0.020963 0.053225
19.63251 4.28254 0.85446 -0.163828 -0.155254 0.007427
23.63531 9.86718 0.53839 -0.282665 -0.406605 0.025859
26.92081 14.57915 0.70143 -0.101242 -0.166594 -0.238343
18.12570 5.66949 39.75044 -0.073915 0.244613 -0.072685
21.53496 3.40263 1.86205 0.250185 -0.081346 0.150740
21.64255 10.68866 39.57720 -0.252582 0.070015 -0.155457
25.09277 8.26559 1.48605 0.207157 -0.202189 0.167083
23.46760 5.74413 1.74665 0.366466 -0.167167 0.203037
19.75680 8.28251 39.48574 -0.311689 0.267956 -0.155757
22.92613 12.49413 0.03417 -0.277007 -0.027405 0.101005
24.32591 14.50652 0.26583 -0.064079 -0.037726 -0.096108
27.72791 12.05351 1.11233 -0.029442 -0.173071 0.067052
26.34301 10.04561 1.01965 -0.010708 -0.246558 0.071650
26.68138 16.29811 38.70096 -0.007989 -0.066052 0.046005
28.18098 16.43821 36.71993 -0.031931 0.152785 -0.078859
30.68130 13.35681 38.36998 0.173002 -0.073613 -0.014398
29.19932 13.20152 0.34243 0.052265 0.059087 -0.004999
19.02236 3.44966 0.95120 0.469726 0.645913 -0.122454
30.17651 14.96377 36.53817 0.003759 0.026390 -0.056384
-----------------------------------------------------------------------------------
total drift: -0.020457 -0.014801 -0.039818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.0940178164 eV
energy without entropy= -292.1070480061 energy(sigma->0) = -292.09836121
d Force = 0.3674470E-03[ 0.147E-04, 0.720E-03] d Energy = 0.3568776E-03 0.106E-04
d Force = 0.1623220E+01[ 0.162E+01, 0.162E+01] d Ewald = 0.1623220E+01-0.421E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4199210E-01 (-0.8443826E+00)
number of electron 140.0000034 magnetization
augmentation part 5.8989356 magnetization
free energy = -0.292136017167E+03 energy without entropy= -0.292148803577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1083320E-01 (-0.1662069E-01)
number of electron 140.0000034 magnetization
augmentation part 5.9020423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
1.0113
free energy = -0.292146850367E+03 energy without entropy= -0.292159440229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3616045E-03 (-0.5724331E-03)
number of electron 140.0000034 magnetization
augmentation part 5.8996461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
0.9716 2.0927
free energy = -0.292146488763E+03 energy without entropy= -0.292159145748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6688899E-03 (-0.2735247E-03)
number of electron 140.0000034 magnetization
augmentation part 5.9001079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
2.3758 0.9145 0.9145
free energy = -0.292147157653E+03 energy without entropy= -0.292159922978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5141134E-04 (-0.6091291E-04)
number of electron 140.0000034 magnetization
augmentation part 5.9002590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.4349 1.0230 1.0230 0.8368
free energy = -0.292147209064E+03 energy without entropy= -0.292159927167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4480048E-05 (-0.1488367E-04)
number of electron 140.0000034 magnetization
augmentation part 5.8998744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.3481 1.0518 1.0518 1.0513 1.0513
free energy = -0.292147213544E+03 energy without entropy= -0.292159909783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1241501E-04 (-0.2760739E-05)
number of electron 140.0000034 magnetization
augmentation part 5.9000628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.4718 1.6380 1.0909 0.8565 0.9841 0.9841
free energy = -0.292147225959E+03 energy without entropy= -0.292159934099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1545389E-04 (-0.4687200E-06)
number of electron 140.0000034 magnetization
augmentation part 5.9000351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
2.5309 1.9089 1.0033 1.0033 1.1280 0.9695 0.9695
free energy = -0.292147241413E+03 energy without entropy= -0.292159947633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1235821E-04 (-0.2190763E-06)
number of electron 140.0000034 magnetization
augmentation part 5.9000209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
2.5562 1.7417 1.7417 0.9875 0.9875 1.0503 0.9528 0.9528
free energy = -0.292147253771E+03 energy without entropy= -0.292159957484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1159212E-04 (-0.1075627E-06)
number of electron 140.0000034 magnetization
augmentation part 5.9000233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
2.6156 2.2276 1.7852 0.9777 0.9777 1.3504 0.8907 0.9934 0.9934
free energy = -0.292147265363E+03 energy without entropy= -0.292159968275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.1357466E-04 (-0.1229748E-06)
number of electron 140.0000034 magnetization
augmentation part 5.9000236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.8068 2.1794 1.9532 1.9532 0.9865 0.9865 1.0877 0.9077 0.9531 0.9531
free energy = -0.292147278938E+03 energy without entropy= -0.292159982947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1033140E-04 (-0.1303310E-06)
number of electron 140.0000034 magnetization
augmentation part 5.9000416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.8420 2.1086 2.1086 1.4608 1.4608 0.9935 0.9935 1.1141 0.9432 0.9432
0.8749
free energy = -0.292147289269E+03 energy without entropy= -0.292159995466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3553259E-05 (-0.5126111E-07)
number of electron 140.0000034 magnetization
augmentation part 5.9000416 magnetization
free energy = -0.292147292823E+03 energy without entropy= -0.292159997999E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4064 2 -60.5268 3 -60.5036 4 -62.3758 5 -60.3841
6 -60.5358 7 -60.5579 8 -60.4170 9 -62.4207 10 -62.3986
11 -60.5563 12 -59.2881 13 -59.1981 14 -60.5168 15 -59.2039
16 -59.2750 17 -60.4197 18 -59.0455 19 -59.0440 20 -58.9367
21 -59.0523 22 -59.0670 23 -75.6129 24 -75.8173 25 -81.5179
26 -80.9715 27 -80.9424 28 -81.0510 29 -81.0396 30 -43.2052
31 -43.2129 32 -42.2954 33 -42.4421 34 -42.5580 35 -42.2906
36 -42.3344 37 -42.2896 38 -42.3090 39 -42.4769 40 -45.3353
41 -42.2765
E-fermi : -5.8218 XC(G=0): -0.1227 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4020 2.00000
2 -27.3413 2.00000
3 -27.0008 2.00000
4 -26.8595 2.00000
5 -26.8519 2.00000
6 -24.5220 2.00000
7 -24.4580 2.00000
8 -22.8005 2.00000
9 -21.7272 2.00000
10 -21.3849 2.00000
11 -20.6779 2.00000
12 -20.0696 2.00000
13 -19.2405 2.00000
14 -18.8782 2.00000
15 -18.6921 2.00000
16 -18.4864 2.00000
17 -17.6815 2.00000
18 -17.5879 2.00000
19 -16.6668 2.00000
20 -16.0581 2.00000
21 -15.8740 2.00000
22 -15.3451 2.00000
23 -15.2491 2.00000
24 -15.0784 2.00000
25 -14.9887 2.00000
26 -14.4432 2.00000
27 -13.7668 2.00000
28 -13.6395 2.00000
29 -13.2762 2.00000
30 -12.8826 2.00000
31 -12.4342 2.00000
32 -12.4022 2.00000
33 -12.1568 2.00000
34 -11.9905 2.00000
35 -11.8923 2.00000
36 -11.8533 2.00000
37 -11.8424 2.00000
38 -11.5346 2.00000
39 -11.3951 2.00000
40 -11.2138 2.00000
41 -11.1787 2.00000
42 -11.0134 2.00000
43 -10.9850 2.00000
44 -10.8239 2.00000
45 -10.7176 2.00000
46 -10.5182 2.00000
47 -10.4705 2.00000
48 -10.3479 2.00000
49 -10.3026 2.00000
50 -10.2161 2.00000
51 -10.1393 2.00000
52 -9.8468 2.00000
53 -9.4470 2.00000
54 -9.1144 2.00000
55 -9.0260 2.00000
56 -8.8402 2.00000
57 -8.5054 2.00000
58 -8.0333 2.00000
59 -7.8867 2.00000
60 -7.7593 2.00000
61 -7.6288 2.00000
62 -7.4156 2.00000
63 -7.2815 2.00000
64 -7.1273 2.00000
65 -6.7680 2.00000
66 -6.7138 2.00000
67 -6.6313 2.00000
68 -6.5327 2.00001
69 -6.3091 2.00306
70 -5.9888 1.99694
71 -4.2758 -0.00000
72 -3.3186 -0.00000
73 -2.9562 -0.00000
74 -1.7593 -0.00000
75 -1.6427 -0.00000
76 -1.3455 -0.00000
77 -1.3173 -0.00000
78 -0.8079 -0.00000
79 -0.6046 -0.00000
80 -0.4537 0.00000
81 -0.2416 0.00000
82 -0.2347 0.00000
83 -0.1809 0.00000
84 -0.1509 0.00000
85 -0.0788 0.00000
86 -0.0415 0.00000
87 0.0088 0.00000
88 0.0143 0.00000
89 0.0581 0.00000
90 0.0794 0.00000
91 0.1003 0.00000
92 0.1072 0.00000
93 0.1147 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.920 18.518 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.572 0.002 0.005 8.950 -0.003 -0.009
0.000 0.001 0.002 -4.575 -0.007 -0.003 8.957 0.010
-0.002 -0.003 0.005 -0.007 -4.584 -0.009 0.010 8.969
0.011 0.014 8.950 -0.003 -0.009 -19.671 0.003 0.018
-0.001 -0.001 -0.003 8.957 0.010 0.003 -19.687 -0.014
0.008 0.011 -0.009 0.010 8.969 0.018 -0.014 -19.699
total augmentation occupancy for first ion, spin component: 1
8.902 -4.230 -0.117 -0.181 -0.563 -0.021 -0.042 -0.126
-4.230 2.164 0.124 0.102 0.370 0.015 0.027 0.080
-0.117 0.124 1.567 -0.156 0.024 0.144 -0.028 -0.007
-0.181 0.102 -0.156 1.288 0.297 -0.028 0.104 0.050
-0.563 0.370 0.024 0.297 1.886 -0.007 0.050 0.195
-0.021 0.015 0.144 -0.028 -0.007 0.015 -0.004 -0.002
-0.042 0.027 -0.028 0.104 0.050 -0.004 0.010 0.008
-0.126 0.080 -0.007 0.050 0.195 -0.002 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10164.15432 11761.29993 70.96429 4698.06495 -3320.00201 696.81237
Hartree 11106.45478 12779.84773 3045.95816 4566.16617 -2493.96385 259.09076
E(xc) -554.47955 -555.21244 -563.51183 -0.57688 -3.84251 2.36595
Local -22773.89859-26080.04668 -4767.17920 -9303.10063 5744.81724 -912.95979
n-local -260.37101 -257.88014 -245.72964 4.96491 6.66573 -7.65670
augment 27.68487 29.42202 27.28048 1.64841 0.30116 0.18103
Kinetic 2278.91353 2306.01586 2423.11496 26.19710 65.36512 -37.09208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1417907 -15.1538412 -7.7029188 -6.6359649 -0.6591316 0.7415366
in kB -0.2538898 -0.3793616 -0.1928350 -0.1661249 -0.0165007 0.0185636
external PRESSURE = -0.2753621 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+03 0.349E+02 0.295E+02 -.106E+03 -.313E+02 -.299E+02 -.247E+01 -.366E+01 0.349E+00 0.187E-03 0.625E-03 -.234E-03
0.123E+03 -.417E+01 0.515E+02 -.123E+03 0.519E+01 -.519E+02 0.372E+00 -.931E+00 0.444E+00 0.194E-03 0.329E-03 -.903E-04
-.431E+02 0.108E+03 -.506E+02 0.441E+02 -.108E+03 0.509E+02 -.100E+01 -.431E-01 -.376E+00 0.198E-03 0.381E-03 -.127E-03
-.101E+01 0.112E+03 -.393E+02 0.368E+01 -.109E+03 0.392E+02 -.271E+01 -.353E+01 0.244E+00 0.503E-03 0.456E-03 -.818E-04
-.142E+03 0.158E+03 -.103E+03 0.145E+03 -.159E+03 0.104E+03 -.229E+01 0.162E+01 -.131E+01 0.125E-03 0.215E-03 -.815E-04
-.550E+02 0.968E+02 -.516E+02 0.553E+02 -.978E+02 0.521E+02 -.208E+00 0.110E+01 -.468E+00 0.519E-04 0.105E-03 -.314E-04
0.117E+03 -.228E+02 0.538E+02 -.118E+03 0.228E+02 -.542E+02 0.119E+01 0.122E+00 0.379E+00 0.226E-04 0.998E-04 -.211E-04
0.200E+03 -.773E+02 0.107E+03 -.202E+03 0.790E+02 -.109E+03 0.229E+01 -.145E+01 0.141E+01 0.730E-04 0.188E-03 -.465E-04
0.925E+02 -.345E+01 0.393E+02 -.942E+02 -.359E+00 -.390E+02 0.190E+01 0.399E+01 -.297E+00 -.111E-04 0.820E-04 -.494E-06
-.304E+02 0.810E+02 -.402E+02 0.273E+02 -.837E+02 0.401E+02 0.322E+01 0.307E+01 0.516E-01 0.674E-04 0.693E-04 0.116E-04
-.105E+02 -.332E+02 -.526E+01 0.142E+02 0.384E+02 0.532E+01 -.377E+01 -.537E+01 -.151E-01 0.103E-03 0.139E-03 0.495E-04
0.156E+03 -.139E+03 0.223E+02 -.158E+03 0.140E+03 -.227E+02 0.232E+01 -.120E+01 0.340E+00 0.190E-03 0.240E-04 0.756E-04
0.139E+03 -.204E+03 0.252E+00 -.140E+03 0.205E+03 -.758E+00 0.677E+00 -.149E+01 0.418E+00 0.189E-03 -.240E-03 0.724E-04
0.512E+01 -.615E+02 -.704E+02 -.880E+01 0.561E+02 0.699E+02 0.365E+01 0.527E+01 0.510E+00 -.498E-03 -.907E-03 -.306E-04
-.186E+03 0.522E+02 -.929E+02 0.187E+03 -.527E+02 0.934E+02 -.132E+01 0.220E+00 -.564E+00 -.162E-03 0.109E-03 -.879E-05
-.158E+03 0.944E+02 -.536E+02 0.160E+03 -.965E+02 0.541E+02 -.181E+01 0.190E+01 -.510E+00 0.220E-04 0.206E-03 0.269E-04
-.809E+02 -.111E+03 -.133E+01 0.849E+02 0.112E+03 -.413E+01 -.409E+01 -.531E+00 0.542E+01 0.691E-03 0.260E-04 -.739E-03
0.671E+02 -.217E+03 0.727E+02 -.683E+02 0.217E+03 -.731E+02 0.110E+01 -.104E+01 0.419E+00 0.215E-03 -.843E-04 -.229E-04
-.206E+02 -.180E+03 0.185E+03 0.207E+02 0.181E+03 -.186E+03 -.220E+00 -.621E+00 0.956E+00 0.303E-04 -.823E-04 0.158E-03
-.170E+03 -.524E+02 0.192E+03 0.170E+03 0.524E+02 -.193E+03 -.595E+00 0.188E-01 0.107E+01 -.102E-03 0.243E-04 0.154E-03
-.236E+03 0.658E+02 0.578E+02 0.236E+03 -.663E+02 -.582E+02 -.101E+01 0.373E+00 0.552E+00 -.146E-03 0.117E-03 0.109E-03
-.191E+03 0.573E+02 -.727E+02 0.191E+03 -.581E+02 0.735E+02 -.917E+00 0.662E+00 -.737E+00 -.603E-05 0.122E-03 -.404E-04
0.210E+03 0.286E+03 -.255E+02 -.212E+03 -.289E+03 0.256E+02 0.147E+01 0.203E+01 -.623E-01 0.442E-03 0.782E-03 -.264E-03
-.350E+02 -.586E+02 0.468E+01 0.367E+02 0.608E+02 -.522E+01 -.170E+01 -.221E+01 0.561E+00 0.381E-04 0.862E-04 0.350E-04
-.285E+02 -.305E+03 -.257E+03 0.240E+02 0.336E+03 0.287E+03 0.444E+01 -.312E+02 -.300E+02 -.210E-04 -.586E-03 -.342E-03
0.466E+03 0.141E+02 0.180E+03 -.516E+03 -.549E+01 -.203E+03 0.505E+02 -.837E+01 0.231E+02 0.514E-03 0.805E-03 -.202E-03
-.151E+03 0.428E+03 -.206E+03 0.178E+03 -.471E+03 0.231E+03 -.266E+02 0.427E+02 -.247E+02 0.562E-03 0.963E-03 -.318E-03
0.344E+03 -.309E+03 0.216E+03 -.374E+03 0.350E+03 -.239E+03 0.298E+02 -.417E+02 0.225E+02 -.534E-04 0.759E-05 0.298E-04
-.404E+03 0.222E+03 -.209E+03 0.454E+03 -.236E+03 0.229E+03 -.498E+02 0.145E+02 -.207E+02 0.566E-04 0.734E-04 0.254E-04
-.680E+02 0.613E+02 -.448E+02 0.725E+02 -.644E+02 0.474E+02 -.434E+01 0.311E+01 -.259E+01 0.235E-04 0.792E-04 -.351E-04
0.810E+02 -.410E+02 0.470E+02 -.854E+02 0.440E+02 -.497E+02 0.438E+01 -.287E+01 0.275E+01 0.374E-04 0.414E-04 0.363E-05
0.768E+02 -.527E+02 0.203E+02 -.826E+02 0.534E+02 -.218E+02 0.571E+01 -.676E+00 0.169E+01 0.386E-04 -.211E-04 0.236E-04
0.532E+02 -.888E+02 0.682E+01 -.555E+02 0.940E+02 -.770E+01 0.225E+01 -.525E+01 0.788E+00 0.332E-04 -.633E-04 0.184E-04
-.875E+02 0.243E+02 -.362E+02 0.931E+02 -.249E+02 0.374E+02 -.562E+01 0.519E+00 -.117E+01 -.353E-04 0.199E-04 0.451E-05
-.726E+02 0.559E+02 -.177E+02 0.751E+02 -.613E+02 0.187E+02 -.263E+01 0.530E+01 -.101E+01 -.167E-04 0.409E-04 0.489E-05
0.543E+02 -.780E+02 0.125E+02 -.588E+02 0.812E+02 -.121E+02 0.460E+01 -.337E+01 -.428E+00 0.557E-04 -.195E-04 -.932E-06
0.765E+01 -.651E+02 0.704E+02 -.888E+01 0.689E+02 -.746E+02 0.124E+01 -.372E+01 0.423E+01 0.160E-04 -.378E-04 0.495E-04
-.843E+02 0.418E+02 0.136E+02 0.889E+02 -.453E+02 -.139E+02 -.460E+01 0.345E+01 0.341E+00 -.514E-04 0.418E-04 0.248E-04
-.611E+02 0.414E+02 -.529E+02 0.624E+02 -.450E+02 0.570E+02 -.125E+01 0.369E+01 -.418E+01 -.537E-05 0.301E-04 0.173E-05
0.738E+02 0.100E+03 -.107E+02 -.776E+02 -.106E+03 0.113E+02 0.422E+01 0.576E+01 -.652E+00 0.105E-03 0.184E-03 -.642E-04
-.599E+02 -.119E+02 0.743E+02 0.634E+02 0.122E+02 -.791E+02 -.346E+01 -.299E+00 0.467E+01 -.417E-04 0.149E-05 0.492E-04
-----------------------------------------------------------------------------------------------
-.289E+01 0.201E+02 0.166E+02 0.426E-12 -.444E-13 0.142E-13 0.287E+01 -.201E+02 -.166E+02 0.364E-02 0.443E-02 -.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.22370 5.49647 0.25144 -0.167255 -0.124387 -0.014165
20.40323 6.42480 0.38041 0.097331 0.086082 -0.013508
21.44254 5.72163 1.01610 0.047906 0.115767 -0.013572
20.96141 4.33536 1.32495 -0.039082 -0.308663 0.095052
22.67932 6.30913 1.27669 0.150735 0.009024 0.042187
22.82217 7.65000 0.89875 0.045409 0.053913 -0.016090
21.78923 8.36046 0.28617 0.032052 0.063862 -0.030673
20.55499 7.75800 39.98989 -0.003680 0.176631 -0.028726
22.27272 9.77149 0.05933 0.250054 0.178838 0.059963
24.00504 8.56219 1.04043 0.137565 0.342984 -0.045975
24.47568 11.06706 0.56188 -0.094659 -0.167041 0.055452
23.95284 12.36356 0.33540 -0.140252 -0.129524 -0.001799
24.75994 13.50881 0.41605 -0.140967 -0.150337 -0.086700
26.12689 13.40902 0.66774 -0.032284 -0.069940 -0.034343
26.65840 12.14222 0.89913 0.009096 -0.241070 -0.026797
25.86008 10.99274 0.84544 -0.072015 -0.142617 -0.021412
27.82327 14.70425 39.62374 0.000322 -0.064326 -0.043404
27.56079 15.65153 38.62706 -0.096029 -0.071238 0.043408
28.41179 15.73790 37.51977 -0.132361 0.060570 0.092951
29.52676 14.90820 37.41168 -0.008112 0.010836 0.062532
29.81325 14.00729 38.43463 -0.038711 -0.055861 0.153256
28.97384 13.91179 39.54775 -0.038273 -0.098799 0.070202
19.64414 4.29956 0.85272 -0.226626 -0.212346 -0.006882
23.62859 9.85750 0.53847 0.003151 -0.009127 0.025541
26.90990 14.56966 0.68849 -0.044833 -0.087080 -0.187285
18.12087 5.66999 39.75108 0.251603 0.233549 0.059251
21.53365 3.39693 1.86518 0.047663 0.331678 -0.075054
21.64047 10.69225 39.57367 -0.180674 0.040321 -0.127097
25.09849 8.26624 1.48974 0.099417 -0.138347 0.111581
23.47828 5.74047 1.75229 0.097714 0.053552 0.037312
19.74797 8.28997 39.48397 0.011678 0.091684 0.025201
22.91591 12.49433 0.04078 -0.132366 -0.069898 0.146910
24.32637 14.49885 0.26079 -0.061682 -0.066608 -0.088431
27.72198 12.04339 1.11660 -0.079723 -0.135390 0.031244
26.34260 10.03612 1.02280 -0.098480 -0.082788 0.047942
26.67916 16.29443 38.70591 0.043725 -0.104104 0.020012
28.17798 16.44278 36.72190 0.007575 0.087085 -0.013037
30.68514 13.35491 38.37126 0.060197 0.022561 -0.003982
29.20322 13.20306 0.34620 0.013931 0.095001 -0.063886
19.03722 3.47110 0.94544 0.330637 0.445731 -0.091868
30.17251 14.96489 36.54006 0.090304 0.029821 -0.145311
-----------------------------------------------------------------------------------
total drift: -0.017577 -0.004772 -0.028622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.1472928228 eV
energy without entropy= -292.1599979989 energy(sigma->0) = -292.15152788
d Force = 0.5335945E-01[ 0.321E-01, 0.746E-01] d Energy = 0.5327501E-01 0.844E-04
d Force =-0.1351186E+02[-0.135E+02,-0.136E+02] d Ewald =-0.1351182E+02-0.344E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.053275 1 .order -0.053359 -0.074617 -0.032102
(g-gl).g = 0.171E+00 g.g = 0.172E+00 gl.gl = 0.185E+00
g(Force) = 0.172E+00 g(Stress)= 0.000E+00 ortho =-0.314E-03
gamma = 0.92845
trial = 0.43515
opt step = 0.76373 (harmonic = 0.76373) maximal distance =0.03762651
next E = -292.159497 (d E = -0.06548)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.5834549E-02 (-0.4817712E+00)
number of electron 140.0000019 magnetization
augmentation part 5.8967346 magnetization
free energy = -0.292153123819E+03 energy without entropy= -0.292165673336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6113039E-02 (-0.9452016E-02)
number of electron 140.0000019 magnetization
augmentation part 5.8989402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
1.0156
free energy = -0.292159236858E+03 energy without entropy= -0.292171651868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2452377E-03 (-0.3125903E-03)
number of electron 140.0000019 magnetization
augmentation part 5.8972122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
0.9774 2.1031
free energy = -0.292158991620E+03 energy without entropy= -0.292171455502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3852186E-03 (-0.1585722E-03)
number of electron 140.0000019 magnetization
augmentation part 5.8975885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
2.3738 0.9195 0.9195
free energy = -0.292159376839E+03 energy without entropy= -0.292171913362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2668172E-04 (-0.3347894E-04)
number of electron 140.0000019 magnetization
augmentation part 5.8976884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
2.4347 1.0374 1.0374 0.8454
free energy = -0.292159403521E+03 energy without entropy= -0.292171907226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5851741E-05 (-0.8792075E-05)
number of electron 140.0000019 magnetization
augmentation part 5.8976884 magnetization
free energy = -0.292159409372E+03 energy without entropy= -0.292171898352E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4143 2 -60.5320 3 -60.5115 4 -62.3803 5 -60.3896
6 -60.5336 7 -60.5554 8 -60.4220 9 -62.4288 10 -62.4048
11 -60.5492 12 -59.2889 13 -59.1887 14 -60.5103 15 -59.1999
16 -59.2752 17 -60.4185 18 -59.0425 19 -59.0471 20 -58.9348
21 -59.0576 22 -59.0695 23 -75.6295 24 -75.8390 25 -81.5178
26 -80.9705 27 -80.9282 28 -81.0646 29 -81.0482 30 -43.1428
31 -43.1436 32 -42.2666 33 -42.4330 34 -42.5435 35 -42.2540
36 -42.3198 37 -42.2730 38 -42.2826 39 -42.4617 40 -45.3723
41 -42.2996
E-fermi : -5.8197 XC(G=0): -0.1250 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4107 2.00000
2 -27.3101 2.00000
3 -27.0028 2.00000
4 -26.8786 2.00000
5 -26.7950 2.00000
6 -24.5520 2.00000
7 -24.4869 2.00000
8 -22.8071 2.00000
9 -21.7350 2.00000
10 -21.3886 2.00000
11 -20.6720 2.00000
12 -20.0887 2.00000
13 -19.2490 2.00000
14 -18.8694 2.00000
15 -18.6862 2.00000
16 -18.4922 2.00000
17 -17.6789 2.00000
18 -17.6381 2.00000
19 -16.7355 2.00000
20 -16.0594 2.00000
21 -15.8921 2.00000
22 -15.3584 2.00000
23 -15.2317 2.00000
24 -15.0807 2.00000
25 -14.9862 2.00000
26 -14.4370 2.00000
27 -13.7666 2.00000
28 -13.6408 2.00000
29 -13.2540 2.00000
30 -12.8882 2.00000
31 -12.4382 2.00000
32 -12.4113 2.00000
33 -12.1631 2.00000
34 -11.9933 2.00000
35 -11.8757 2.00000
36 -11.8451 2.00000
37 -11.8215 2.00000
38 -11.5391 2.00000
39 -11.3912 2.00000
40 -11.2162 2.00000
41 -11.1755 2.00000
42 -11.0279 2.00000
43 -10.9762 2.00000
44 -10.8172 2.00000
45 -10.7298 2.00000
46 -10.5083 2.00000
47 -10.4739 2.00000
48 -10.3229 2.00000
49 -10.2911 2.00000
50 -10.2098 2.00000
51 -10.1412 2.00000
52 -9.8209 2.00000
53 -9.4437 2.00000
54 -9.1129 2.00000
55 -9.0298 2.00000
56 -8.8354 2.00000
57 -8.5070 2.00000
58 -8.0466 2.00000
59 -7.8782 2.00000
60 -7.7779 2.00000
61 -7.6244 2.00000
62 -7.4144 2.00000
63 -7.2801 2.00000
64 -7.1357 2.00000
65 -6.7738 2.00000
66 -6.7103 2.00000
67 -6.6378 2.00000
68 -6.5292 2.00001
69 -6.3183 2.00239
70 -5.9870 1.99760
71 -4.3062 -0.00000
72 -3.2987 -0.00000
73 -2.9841 -0.00000
74 -1.7594 -0.00000
75 -1.6267 -0.00000
76 -1.3480 -0.00000
77 -1.3127 -0.00000
78 -0.8065 -0.00000
79 -0.5998 -0.00000
80 -0.4315 0.00000
81 -0.2435 0.00000
82 -0.2380 0.00000
83 -0.1986 0.00000
84 -0.1476 0.00000
85 -0.0727 0.00000
86 -0.0470 0.00000
87 0.0073 0.00000
88 0.0178 0.00000
89 0.0616 0.00000
90 0.0782 0.00000
91 0.0981 0.00000
92 0.1048 0.00000
93 0.1127 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.004 0.001 -0.002 0.011 -0.001 0.008
13.920 18.519 -0.005 0.001 -0.003 0.015 -0.001 0.010
-0.004 -0.005 -4.573 0.002 0.005 8.952 -0.003 -0.009
0.001 0.001 0.002 -4.576 -0.006 -0.003 8.958 0.010
-0.002 -0.003 0.005 -0.006 -4.584 -0.009 0.010 8.970
0.011 0.015 8.952 -0.003 -0.009 -19.674 0.003 0.017
-0.001 -0.001 -0.003 8.958 0.010 0.003 -19.690 -0.013
0.008 0.010 -0.009 0.010 8.970 0.017 -0.013 -19.702
total augmentation occupancy for first ion, spin component: 1
8.854 -4.202 -0.133 -0.166 -0.541 -0.024 -0.040 -0.123
-4.202 2.148 0.134 0.092 0.356 0.016 0.025 0.078
-0.133 0.134 1.567 -0.156 0.027 0.143 -0.028 -0.006
-0.166 0.092 -0.156 1.284 0.294 -0.028 0.103 0.050
-0.541 0.356 0.027 0.294 1.880 -0.006 0.050 0.194
-0.024 0.016 0.143 -0.028 -0.006 0.014 -0.004 -0.002
-0.040 0.025 -0.028 0.103 0.050 -0.004 0.010 0.008
-0.123 0.078 -0.006 0.050 0.194 -0.002 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10174.38190 11766.43774 65.74831 4700.89535 -3329.56063 696.34248
Hartree 11115.07679 12783.47266 3043.43787 4566.19220 -2501.40591 259.77638
E(xc) -554.43205 -555.17315 -563.48571 -0.57872 -3.85551 2.36720
Local -22792.98860-26088.56618 -4759.83731 -9305.15557 5761.84120 -913.64292
n-local -260.20965 -257.85479 -245.62766 4.73111 6.60701 -7.54507
augment 27.66891 29.38912 27.27923 1.63267 0.30017 0.18910
Kinetic 2278.28430 2306.20381 2423.04623 27.26589 65.81370 -37.52699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8185408 -14.6909234 -8.0391852 -5.0170669 -0.2599707 -0.0398225
in kB -0.2708316 -0.3677729 -0.2012531 -0.1255974 -0.0065081 -0.0009969
external PRESSURE = -0.2799525 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.331E+02 0.307E+02 -.108E+03 -.295E+02 -.312E+02 -.241E+01 -.372E+01 0.403E+00 0.458E-02 0.270E-02 0.994E-03
0.123E+03 -.333E+01 0.513E+02 -.123E+03 0.426E+01 -.517E+02 0.376E+00 -.965E+00 0.452E+00 0.389E-02 0.789E-02 -.128E-02
-.427E+02 0.109E+03 -.503E+02 0.436E+02 -.109E+03 0.506E+02 -.106E+01 -.739E-01 -.372E+00 0.544E-02 0.739E-02 -.984E-03
-.369E+01 0.113E+03 -.403E+02 0.662E+01 -.110E+03 0.403E+02 -.281E+01 -.350E+01 0.209E+00 -.113E-02 0.779E-02 -.388E-02
-.143E+03 0.158E+03 -.104E+03 0.146E+03 -.160E+03 0.105E+03 -.222E+01 0.152E+01 -.127E+01 -.964E-03 0.653E-02 -.209E-02
-.545E+02 0.968E+02 -.514E+02 0.548E+02 -.978E+02 0.518E+02 -.255E+00 0.108E+01 -.476E+00 0.427E-02 0.191E-02 0.117E-02
0.117E+03 -.222E+02 0.535E+02 -.118E+03 0.221E+02 -.539E+02 0.117E+01 0.460E-01 0.377E+00 0.553E-03 0.482E-02 -.103E-02
0.201E+03 -.776E+02 0.108E+03 -.203E+03 0.794E+02 -.109E+03 0.215E+01 -.140E+01 0.135E+01 0.512E-02 0.390E-03 0.281E-02
0.933E+02 -.454E+01 0.403E+02 -.950E+02 0.706E+00 -.400E+02 0.195E+01 0.390E+01 -.248E+00 0.697E-03 -.283E-02 0.920E-03
-.320E+02 0.818E+02 -.407E+02 0.290E+02 -.846E+02 0.406E+02 0.312E+01 0.309E+01 0.204E-01 -.288E-02 0.174E-03 -.819E-03
-.108E+02 -.337E+02 -.564E+01 0.145E+02 0.389E+02 0.569E+01 -.374E+01 -.531E+01 0.178E-02 -.356E-02 -.385E-02 0.248E-02
0.156E+03 -.139E+03 0.210E+02 -.159E+03 0.140E+03 -.213E+02 0.229E+01 -.118E+01 0.290E+00 -.165E-02 -.229E-02 0.425E-02
0.139E+03 -.203E+03 0.577E+00 -.140E+03 0.205E+03 -.110E+01 0.619E+00 -.148E+01 0.410E+00 0.400E-02 -.386E-02 -.116E-02
0.441E+01 -.609E+02 -.691E+02 -.805E+01 0.556E+02 0.685E+02 0.367E+01 0.530E+01 0.522E+00 0.154E-02 0.305E-02 -.458E-02
-.187E+03 0.525E+02 -.924E+02 0.188E+03 -.530E+02 0.930E+02 -.130E+01 0.138E+00 -.533E+00 -.429E-02 0.105E-02 -.198E-02
-.159E+03 0.941E+02 -.542E+02 0.160E+03 -.962E+02 0.547E+02 -.180E+01 0.186E+01 -.542E+00 -.248E-02 -.161E-02 0.193E-02
-.810E+02 -.111E+03 -.128E+01 0.851E+02 0.111E+03 -.415E+01 -.410E+01 -.551E+00 0.543E+01 -.688E-02 -.193E-02 0.148E-02
0.670E+02 -.217E+03 0.730E+02 -.683E+02 0.218E+03 -.735E+02 0.107E+01 -.101E+01 0.413E+00 -.121E-02 -.347E-02 0.166E-02
-.209E+02 -.181E+03 0.185E+03 0.210E+02 0.181E+03 -.186E+03 -.256E+00 -.611E+00 0.944E+00 0.759E-03 -.115E-03 0.184E-02
-.170E+03 -.527E+02 0.192E+03 0.171E+03 0.527E+02 -.193E+03 -.636E+00 0.323E-01 0.109E+01 0.137E-02 0.133E-02 0.682E-04
-.236E+03 0.657E+02 0.573E+02 0.237E+03 -.661E+02 -.577E+02 -.983E+00 0.332E+00 0.546E+00 0.112E-04 0.221E-02 0.318E-03
-.191E+03 0.574E+02 -.731E+02 0.192E+03 -.582E+02 0.739E+02 -.882E+00 0.644E+00 -.735E+00 -.197E-02 0.690E-03 0.855E-03
0.209E+03 0.285E+03 -.254E+02 -.211E+03 -.287E+03 0.254E+02 0.141E+01 0.188E+01 -.958E-01 0.838E-02 0.143E-01 -.328E-02
-.350E+02 -.587E+02 0.491E+01 0.367E+02 0.610E+02 -.546E+01 -.156E+01 -.206E+01 0.573E+00 -.446E-02 -.632E-02 0.841E-03
-.276E+02 -.305E+03 -.256E+03 0.228E+02 0.337E+03 0.286E+03 0.476E+01 -.313E+02 -.298E+02 -.167E-01 -.738E-02 -.124E-01
0.465E+03 0.157E+02 0.179E+03 -.515E+03 -.752E+01 -.201E+03 0.505E+02 -.794E+01 0.229E+02 -.117E-01 0.867E-02 -.268E-02
-.149E+03 0.428E+03 -.205E+03 0.175E+03 -.470E+03 0.230E+03 -.260E+02 0.427E+02 -.246E+02 0.843E-02 -.639E-02 0.739E-02
0.344E+03 -.309E+03 0.217E+03 -.374E+03 0.351E+03 -.239E+03 0.299E+02 -.417E+02 0.225E+02 -.232E-02 -.126E-02 -.279E-02
-.404E+03 0.222E+03 -.209E+03 0.454E+03 -.236E+03 0.230E+03 -.498E+02 0.145E+02 -.208E+02 0.191E-02 -.638E-03 0.433E-02
-.676E+02 0.613E+02 -.446E+02 0.718E+02 -.642E+02 0.470E+02 -.423E+01 0.306E+01 -.253E+01 0.568E-03 0.869E-03 -.846E-04
0.809E+02 -.407E+02 0.466E+02 -.849E+02 0.434E+02 -.491E+02 0.430E+01 -.278E+01 0.267E+01 0.151E-03 0.688E-03 0.604E-05
0.766E+02 -.531E+02 0.199E+02 -.823E+02 0.537E+02 -.214E+02 0.566E+01 -.703E+00 0.167E+01 -.312E-03 -.763E-03 0.710E-03
0.532E+02 -.889E+02 0.696E+01 -.555E+02 0.940E+02 -.784E+01 0.224E+01 -.524E+01 0.796E+00 0.442E-03 -.181E-03 -.191E-03
-.875E+02 0.243E+02 -.365E+02 0.930E+02 -.249E+02 0.377E+02 -.559E+01 0.544E+00 -.120E+01 -.304E-04 0.610E-04 0.127E-03
-.728E+02 0.555E+02 -.176E+02 0.752E+02 -.607E+02 0.187E+02 -.261E+01 0.524E+01 -.100E+01 -.738E-03 -.435E-03 0.328E-03
0.542E+02 -.780E+02 0.124E+02 -.587E+02 0.813E+02 -.119E+02 0.458E+01 -.335E+01 -.449E+00 -.168E-03 -.441E-03 0.436E-03
0.773E+01 -.651E+02 0.702E+02 -.894E+01 0.689E+02 -.743E+02 0.125E+01 -.371E+01 0.420E+01 0.601E-04 0.149E-03 0.442E-04
-.841E+02 0.417E+02 0.135E+02 0.886E+02 -.451E+02 -.138E+02 -.455E+01 0.342E+01 0.336E+00 0.274E-03 0.716E-04 0.127E-03
-.612E+02 0.411E+02 -.531E+02 0.625E+02 -.447E+02 0.571E+02 -.127E+01 0.365E+01 -.417E+01 -.503E-04 0.229E-03 0.445E-03
0.740E+02 0.101E+03 -.105E+02 -.781E+02 -.106E+03 0.111E+02 0.428E+01 0.584E+01 -.642E+00 0.272E-04 0.598E-03 -.412E-03
-.598E+02 -.119E+02 0.745E+02 0.635E+02 0.122E+02 -.794E+02 -.347E+01 -.302E+00 0.471E+01 -.183E-03 0.103E-03 0.415E-03
-----------------------------------------------------------------------------------------------
-.368E+01 0.199E+02 0.166E+02 0.384E-12 -.941E-13 0.000E+00 0.369E+01 -.200E+02 -.166E+02 -.112E-01 0.299E-01 -.368E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.22596 5.50457 0.25011 -0.273412 -0.085264 -0.071916
20.40658 6.43179 0.37923 0.144858 -0.027052 0.038163
21.44921 5.72709 1.01623 -0.095473 0.081079 -0.052530
20.96687 4.34041 1.32488 0.110475 -0.483638 0.220123
22.68342 6.31416 1.27767 0.364809 -0.196612 0.173803
22.82580 7.65220 0.89961 -0.005571 0.141181 -0.066517
21.79117 8.36467 0.28563 0.087470 -0.004089 0.000422
20.55890 7.76245 39.98994 -0.276708 0.344955 -0.182842
22.27156 9.77401 0.05693 0.211010 0.065919 0.090672
24.00862 8.56217 1.04159 0.067456 0.246867 -0.035766
24.47043 11.06026 0.56383 -0.065845 -0.119351 0.056167
23.94801 12.35790 0.33974 -0.213891 -0.100307 -0.052676
24.75864 13.50184 0.41397 -0.309341 -0.144841 -0.114052
26.12295 13.40145 0.66046 0.033969 -0.002628 -0.006621
26.65419 12.13856 0.89591 0.081037 -0.419339 0.022092
25.85572 10.98783 0.84713 -0.018263 -0.227033 -0.029653
27.81992 14.69944 39.61994 0.005735 -0.093897 0.009594
27.56039 15.64831 38.62709 -0.157245 0.019078 -0.009705
28.41263 15.73886 37.52114 -0.164085 0.099275 0.053306
29.52783 14.90918 37.41270 -0.078122 0.024923 0.107120
29.81398 14.00853 38.43536 0.025327 -0.137471 0.178387
28.97221 13.91074 39.54758 0.037111 -0.156319 0.084993
19.65292 4.31241 0.85141 -0.272787 -0.255671 -0.017577
23.62351 9.85018 0.53854 0.223599 0.296941 0.026146
26.90166 14.56249 0.67872 -0.002827 -0.030002 -0.154799
18.11723 5.67037 39.75157 0.499338 0.226612 0.158368
21.53267 3.39263 1.86755 -0.097587 0.641827 -0.242863
21.63890 10.69496 39.57101 -0.128000 0.018856 -0.106360
25.10280 8.26673 1.49253 0.020904 -0.092468 0.070912
23.48635 5.73771 1.75656 -0.093192 0.213856 -0.080713
19.74130 8.29561 39.48263 0.245200 -0.031937 0.152827
22.90819 12.49449 0.04577 -0.025125 -0.102535 0.180597
24.32671 14.49306 0.25697 -0.060202 -0.088584 -0.082117
27.71751 12.03576 1.11981 -0.118604 -0.106188 0.003707
26.34229 10.02895 1.02518 -0.163660 0.037745 0.030705
26.67748 16.29165 38.70965 0.082769 -0.132721 0.000315
28.17572 16.44622 36.72339 0.037247 0.037836 0.036124
30.68804 13.35347 38.37224 -0.023300 0.093646 0.003921
29.20617 13.20422 0.34906 -0.015661 0.122240 -0.108771
19.04844 3.48729 0.94108 0.224246 0.292851 -0.068784
30.16948 14.96574 36.54148 0.156340 0.032261 -0.214201
-----------------------------------------------------------------------------------
total drift: -0.008940 0.003948 -0.031518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.1594093722 eV
energy without entropy= -292.1718983523 energy(sigma->0) = -292.16357237
d Force = 0.1222041E-01[ 0.201E-03, 0.242E-01] d Energy = 0.1211655E-01 0.104E-03
d Force =-0.1015050E+02[-0.101E+02,-0.102E+02] d Ewald =-0.1015048E+02-0.157E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1225275E-01 (-0.9675201E+00)
number of electron 140.0000019 magnetization
augmentation part 5.9070988 magnetization
free energy = -0.292171656269E+03 energy without entropy= -0.292183976498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1407947E-01 (-0.2294976E-01)
number of electron 140.0000020 magnetization
augmentation part 5.9100927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
1.0206
free energy = -0.292185735742E+03 energy without entropy= -0.292197916283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6517410E-03 (-0.1062025E-02)
number of electron 140.0000020 magnetization
augmentation part 5.9071848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
1.1312 1.5543
free energy = -0.292185084001E+03 energy without entropy= -0.292197289750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3626526E-03 (-0.2589427E-03)
number of electron 140.0000020 magnetization
augmentation part 5.9080283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
2.3827 0.9782 0.9782
free energy = -0.292185446654E+03 energy without entropy= -0.292197703083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1632290E-03 (-0.5546191E-04)
number of electron 140.0000020 magnetization
augmentation part 5.9078538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
2.4174 1.0889 1.0889 0.8850
free energy = -0.292185609883E+03 energy without entropy= -0.292197843587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3531114E-04 (-0.1056778E-04)
number of electron 140.0000020 magnetization
augmentation part 5.9074907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
2.4393 0.9751 0.9751 1.2337 1.2337
free energy = -0.292185645194E+03 energy without entropy= -0.292197868634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.4475167E-04 (-0.1523789E-05)
number of electron 140.0000020 magnetization
augmentation part 5.9075714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
2.4449 1.8551 0.9780 0.9780 1.0730 1.0730
free energy = -0.292185689946E+03 energy without entropy= -0.292197915950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4682503E-04 (-0.8579915E-06)
number of electron 140.0000020 magnetization
augmentation part 5.9076340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
2.5490 1.9725 0.9862 1.0535 1.0535 1.1357 1.1357
free energy = -0.292185736771E+03 energy without entropy= -0.292197961690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3622958E-04 (-0.2519254E-06)
number of electron 140.0000020 magnetization
augmentation part 5.9076307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
2.4766 2.1021 1.3477 1.3477 1.0751 1.0751 0.9337 0.9337
free energy = -0.292185773000E+03 energy without entropy= -0.292197995164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.3329638E-04 (-0.1848415E-06)
number of electron 140.0000020 magnetization
augmentation part 5.9076287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
2.7871 2.4622 1.5110 1.5110 1.1004 1.1004 0.9759 1.0097 1.0097
free energy = -0.292185806297E+03 energy without entropy= -0.292198027134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3941003E-04 (-0.2281733E-06)
number of electron 140.0000020 magnetization
augmentation part 5.9076341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
3.5041 2.5829 1.6977 1.6977 1.0709 1.0709 0.9719 0.9719 1.0882 1.0882
free energy = -0.292185845707E+03 energy without entropy= -0.292198066009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2692506E-04 (-0.1565916E-06)
number of electron 140.0000020 magnetization
augmentation part 5.9076417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
4.5300 2.4954 1.8838 1.8838 1.0946 1.0946 1.1177 1.1177 0.9816 0.9816
0.9728
free energy = -0.292185872632E+03 energy without entropy= -0.292198092473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1874477E-04 (-0.1207914E-06)
number of electron 140.0000020 magnetization
augmentation part 5.9076393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
5.5930 2.4179 2.4179 1.5747 1.5747 1.0935 1.0935 1.2463 1.0023 1.0023
0.8857 1.0118
free energy = -0.292185891377E+03 energy without entropy= -0.292198110572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1186282E-04 (-0.6560612E-07)
number of electron 140.0000020 magnetization
augmentation part 5.9076361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7879
6.3748 2.5440 2.4004 1.7423 1.4517 1.4517 1.1203 1.1203 1.0891 1.0891
0.9680 0.9680 0.9233
free energy = -0.292185903239E+03 energy without entropy= -0.292198122061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.6180689E-05 (-0.3390746E-07)
number of electron 140.0000020 magnetization
augmentation part 5.9076361 magnetization
free energy = -0.292185909420E+03 energy without entropy= -0.292198128446E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3997 2 -60.4993 3 -60.4792 4 -62.3860 5 -60.3714
6 -60.5090 7 -60.5305 8 -60.4012 9 -62.4231 10 -62.4006
11 -60.5341 12 -59.2771 13 -59.1736 14 -60.5104 15 -59.1899
16 -59.2608 17 -60.4224 18 -59.0332 19 -59.0486 20 -58.9410
21 -59.0608 22 -59.0663 23 -75.5460 24 -75.8873 25 -81.5457
26 -81.0155 27 -81.0338 28 -81.0467 29 -81.0423 30 -43.1831
31 -43.1813 32 -42.2690 33 -42.4201 34 -42.5581 35 -42.2550
36 -42.3510 37 -42.2669 38 -42.2822 39 -42.5033 40 -45.5147
41 -42.2521
E-fermi : -5.7888 XC(G=0): -0.1240 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4596 2.00000
2 -27.3766 2.00000
3 -27.0179 2.00000
4 -26.9450 2.00000
5 -26.9335 2.00000
6 -24.6062 2.00000
7 -24.5032 2.00000
8 -22.7689 2.00000
9 -21.7132 2.00000
10 -21.3765 2.00000
11 -20.6413 2.00000
12 -20.0540 2.00000
13 -19.2345 2.00000
14 -18.8673 2.00000
15 -18.6960 2.00000
16 -18.4791 2.00000
17 -17.6460 2.00000
18 -17.6043 2.00000
19 -16.7637 2.00000
20 -16.0765 2.00000
21 -15.8877 2.00000
22 -15.3579 2.00000
23 -15.2368 2.00000
24 -15.0814 2.00000
25 -14.9752 2.00000
26 -14.4212 2.00000
27 -13.7424 2.00000
28 -13.6478 2.00000
29 -13.2355 2.00000
30 -12.8779 2.00000
31 -12.4332 2.00000
32 -12.4024 2.00000
33 -12.1691 2.00000
34 -11.9851 2.00000
35 -11.8713 2.00000
36 -11.8521 2.00000
37 -11.8026 2.00000
38 -11.5300 2.00000
39 -11.4000 2.00000
40 -11.2119 2.00000
41 -11.1997 2.00000
42 -11.0548 2.00000
43 -10.9654 2.00000
44 -10.8122 2.00000
45 -10.7147 2.00000
46 -10.5166 2.00000
47 -10.4792 2.00000
48 -10.4026 2.00000
49 -10.2994 2.00000
50 -10.2133 2.00000
51 -10.1304 2.00000
52 -9.8726 2.00000
53 -9.4252 2.00000
54 -9.1153 2.00000
55 -9.0274 2.00000
56 -8.8268 2.00000
57 -8.5105 2.00000
58 -8.0546 2.00000
59 -7.9009 2.00000
60 -7.7506 2.00000
61 -7.6008 2.00000
62 -7.4713 2.00000
63 -7.2613 2.00000
64 -7.1468 2.00000
65 -6.7889 2.00000
66 -6.7147 2.00000
67 -6.6381 2.00000
68 -6.5316 2.00000
69 -6.3048 2.00160
70 -5.9564 1.99839
71 -4.2657 -0.00000
72 -3.2807 -0.00000
73 -2.9551 -0.00000
74 -1.7508 -0.00000
75 -1.6260 -0.00000
76 -1.3462 -0.00000
77 -1.3196 -0.00000
78 -0.8016 -0.00000
79 -0.5945 -0.00000
80 -0.4166 0.00000
81 -0.2423 0.00000
82 -0.2039 0.00000
83 -0.1750 0.00000
84 -0.1397 0.00000
85 -0.0703 0.00000
86 -0.0521 0.00000
87 0.0094 0.00000
88 0.0207 0.00000
89 0.0687 0.00000
90 0.0871 0.00000
91 0.0996 0.00000
92 0.1092 0.00000
93 0.1139 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.004 0.000 -0.002 0.011 -0.000 0.010
13.920 18.518 -0.005 0.000 -0.003 0.014 -0.000 0.013
-0.004 -0.005 -4.571 0.002 0.005 8.948 -0.003 -0.009
0.000 0.000 0.002 -4.575 -0.007 -0.003 8.956 0.010
-0.002 -0.003 0.005 -0.007 -4.584 -0.009 0.010 8.968
0.011 0.014 8.948 -0.003 -0.009 -19.667 0.003 0.018
-0.000 -0.000 -0.003 8.956 0.010 0.003 -19.684 -0.015
0.010 0.013 -0.009 0.010 8.968 0.018 -0.015 -19.697
total augmentation occupancy for first ion, spin component: 1
9.004 -4.292 -0.131 -0.195 -0.616 -0.024 -0.044 -0.135
-4.292 2.201 0.133 0.109 0.400 0.016 0.028 0.085
-0.131 0.133 1.566 -0.156 0.020 0.143 -0.028 -0.008
-0.195 0.109 -0.156 1.291 0.302 -0.028 0.105 0.051
-0.616 0.400 0.020 0.302 1.903 -0.007 0.051 0.198
-0.024 0.016 0.143 -0.028 -0.007 0.014 -0.004 -0.002
-0.044 0.028 -0.028 0.105 0.051 -0.004 0.010 0.009
-0.135 0.085 -0.008 0.051 0.198 -0.002 0.009 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10192.98741 11771.19832 60.66163 4694.52676 -3346.47545 702.02703
Hartree 11130.06038 12789.48140 3040.61379 4564.23872 -2512.69055 262.80075
E(xc) -554.57068 -555.33820 -563.64211 -0.60230 -3.87687 2.37539
Local -22825.67071-26099.14501 -4751.93882 -9297.68621 5789.16803 -921.68543
n-local -260.55608 -258.35372 -245.93692 4.53489 6.63495 -7.50847
augment 27.69841 29.43503 27.36070 1.65156 0.32400 0.16904
Kinetic 2278.36047 2307.88455 2423.64358 29.45410 66.55705 -38.31873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2909440 -13.4377709 -7.8382889 -3.8824918 -0.3588316 -0.1404053
in kB -0.2576237 -0.3364014 -0.1962239 -0.0971944 -0.0089830 -0.0035149
external PRESSURE = -0.2634163 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 0.327E+02 0.295E+02 -.103E+03 -.292E+02 -.296E+02 -.231E+01 -.370E+01 0.439E+00 0.179E-03 0.450E-04 0.358E-04
0.122E+03 -.263E+01 0.513E+02 -.123E+03 0.359E+01 -.518E+02 0.373E+00 -.872E+00 0.436E+00 0.104E-03 0.126E-03 -.202E-04
-.420E+02 0.109E+03 -.500E+02 0.430E+02 -.109E+03 0.504E+02 -.930E+00 -.444E-01 -.332E+00 0.609E-04 0.175E-03 -.565E-04
-.144E+01 0.108E+03 -.372E+02 0.367E+01 -.103E+03 0.365E+02 -.281E+01 -.338E+01 0.183E+00 -.306E-04 0.137E-03 -.832E-04
-.143E+03 0.159E+03 -.104E+03 0.145E+03 -.161E+03 0.106E+03 -.237E+01 0.161E+01 -.137E+01 0.312E-04 0.108E-03 -.383E-04
-.535E+02 0.979E+02 -.512E+02 0.538E+02 -.990E+02 0.517E+02 -.223E+00 0.101E+01 -.444E+00 0.545E-06 0.286E-04 -.145E-04
0.117E+03 -.206E+02 0.534E+02 -.118E+03 0.206E+02 -.538E+02 0.113E+01 0.818E-01 0.355E+00 0.310E-05 0.253E-04 -.121E-04
0.201E+03 -.773E+02 0.108E+03 -.203E+03 0.788E+02 -.109E+03 0.227E+01 -.155E+01 0.144E+01 0.585E-04 0.704E-04 -.104E-04
0.943E+02 -.685E+01 0.414E+02 -.964E+02 0.312E+01 -.412E+02 0.199E+01 0.387E+01 -.227E+00 -.381E-04 -.313E-04 -.256E-05
-.340E+02 0.824E+02 -.411E+02 0.310E+02 -.855E+02 0.411E+02 0.303E+01 0.309E+01 0.206E-02 0.254E-04 -.405E-04 0.256E-04
-.125E+02 -.366E+02 -.661E+01 0.163E+02 0.420E+02 0.666E+01 -.371E+01 -.523E+01 -.180E-01 -.316E-04 -.254E-04 0.110E-04
0.156E+03 -.140E+03 0.195E+02 -.159E+03 0.141E+03 -.198E+02 0.237E+01 -.114E+01 0.276E+00 -.313E-04 -.285E-04 0.859E-05
0.139E+03 -.203E+03 0.107E+01 -.139E+03 0.205E+03 -.158E+01 0.710E+00 -.141E+01 0.442E+00 -.331E-04 -.352E-04 0.223E-04
0.420E+01 -.592E+02 -.680E+02 -.795E+01 0.537E+02 0.675E+02 0.368E+01 0.532E+01 0.508E+00 -.852E-07 0.346E-04 0.255E-04
-.187E+03 0.513E+02 -.915E+02 0.188E+03 -.517E+02 0.920E+02 -.135E+01 0.253E+00 -.524E+00 -.429E-04 -.338E-04 0.151E-04
-.159E+03 0.930E+02 -.543E+02 0.161E+03 -.951E+02 0.548E+02 -.180E+01 0.190E+01 -.559E+00 -.339E-04 -.289E-04 0.195E-04
-.820E+02 -.110E+03 -.521E+00 0.862E+02 0.110E+03 -.496E+01 -.417E+01 -.562E+00 0.545E+01 -.888E-04 -.259E-04 0.106E-03
0.668E+02 -.217E+03 0.731E+02 -.680E+02 0.218E+03 -.735E+02 0.114E+01 -.102E+01 0.412E+00 -.242E-04 -.107E-05 0.346E-04
-.218E+02 -.181E+03 0.185E+03 0.219E+02 0.182E+03 -.186E+03 -.224E+00 -.659E+00 0.916E+00 -.120E-04 0.147E-04 0.781E-05
-.170E+03 -.531E+02 0.191E+03 0.171E+03 0.531E+02 -.192E+03 -.611E+00 0.388E-01 0.103E+01 0.837E-05 -.304E-05 -.648E-06
-.236E+03 0.648E+02 0.573E+02 0.237E+03 -.653E+02 -.578E+02 -.998E+00 0.368E+00 0.463E+00 0.121E-04 -.213E-04 0.276E-04
-.190E+03 0.573E+02 -.734E+02 0.191E+03 -.581E+02 0.741E+02 -.876E+00 0.712E+00 -.792E+00 -.140E-04 -.218E-04 0.416E-04
0.207E+03 0.282E+03 -.250E+02 -.208E+03 -.283E+03 0.251E+02 0.108E+01 0.146E+01 -.142E+00 -.913E-05 0.269E-04 -.464E-04
-.335E+02 -.572E+02 0.520E+01 0.352E+02 0.595E+02 -.578E+01 -.140E+01 -.186E+01 0.612E+00 -.541E-04 -.432E-04 0.126E-05
-.255E+02 -.305E+03 -.254E+03 0.202E+02 0.337E+03 0.283E+03 0.524E+01 -.315E+02 -.294E+02 -.739E-04 -.276E-04 0.526E-04
0.468E+03 0.154E+02 0.179E+03 -.520E+03 -.709E+01 -.203E+03 0.512E+02 -.797E+01 0.231E+02 0.141E-03 0.137E-03 -.151E-04
-.150E+03 0.432E+03 -.208E+03 0.177E+03 -.476E+03 0.233E+03 -.264E+02 0.437E+02 -.252E+02 0.114E-03 0.733E-05 -.125E-05
0.344E+03 -.307E+03 0.217E+03 -.374E+03 0.348E+03 -.240E+03 0.300E+02 -.412E+02 0.225E+02 -.233E-04 -.931E-04 0.164E-04
-.403E+03 0.223E+03 -.210E+03 0.452E+03 -.238E+03 0.231E+03 -.494E+02 0.149E+02 -.209E+02 -.281E-04 -.449E-04 0.163E-04
-.676E+02 0.616E+02 -.447E+02 0.718E+02 -.645E+02 0.472E+02 -.426E+01 0.311E+01 -.255E+01 0.195E-04 0.168E-04 -.255E-05
0.813E+02 -.406E+02 0.464E+02 -.855E+02 0.434E+02 -.490E+02 0.438E+01 -.279E+01 0.268E+01 0.163E-04 0.154E-04 -.176E-06
0.768E+02 -.536E+02 0.193E+02 -.825E+02 0.542E+02 -.207E+02 0.568E+01 -.752E+00 0.165E+01 0.342E-05 -.143E-04 0.346E-05
0.530E+02 -.890E+02 0.713E+01 -.553E+02 0.942E+02 -.802E+01 0.219E+01 -.526E+01 0.804E+00 -.188E-05 -.100E-04 0.931E-05
-.876E+02 0.239E+02 -.369E+02 0.932E+02 -.246E+02 0.382E+02 -.563E+01 0.538E+00 -.126E+01 -.106E-04 -.510E-05 0.553E-05
-.731E+02 0.553E+02 -.178E+02 0.756E+02 -.606E+02 0.188E+02 -.264E+01 0.525E+01 -.102E+01 -.165E-04 -.326E-05 0.586E-05
0.543E+02 -.783E+02 0.121E+02 -.590E+02 0.816E+02 -.116E+02 0.463E+01 -.339E+01 -.481E+00 -.660E-05 0.274E-05 0.969E-05
0.764E+01 -.652E+02 0.700E+02 -.883E+01 0.689E+02 -.741E+02 0.124E+01 -.370E+01 0.418E+01 -.277E-05 0.533E-05 -.270E-05
-.841E+02 0.415E+02 0.136E+02 0.886E+02 -.448E+02 -.139E+02 -.455E+01 0.341E+01 0.357E+00 0.525E-05 -.631E-05 0.517E-05
-.614E+02 0.409E+02 -.536E+02 0.627E+02 -.446E+02 0.579E+02 -.132E+01 0.367E+01 -.424E+01 -.175E-05 -.503E-05 0.120E-04
0.751E+02 0.102E+03 -.104E+02 -.800E+02 -.109E+03 0.110E+02 0.455E+01 0.624E+01 -.663E+00 0.231E-04 0.247E-04 -.838E-05
-.595E+02 -.119E+02 0.743E+02 0.630E+02 0.122E+02 -.790E+02 -.341E+01 -.296E+00 0.467E+01 0.359E-05 -.171E-05 -.548E-05
-----------------------------------------------------------------------------------------------
-.549E+01 0.178E+02 0.172E+02 0.277E-12 -.473E-12 -.341E-12 0.548E+01 -.177E+02 -.172E+02 0.199E-03 0.449E-03 0.199E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.22294 5.51242 0.24704 0.699285 -0.168237 0.335354
20.41357 6.43954 0.37862 -0.011815 0.088494 -0.050853
21.45515 5.73527 1.01528 0.079339 -0.088611 0.068288
20.97567 4.33635 1.32939 -0.573933 0.804297 -0.479626
22.69589 6.31604 1.28245 -0.010179 0.031753 -0.047099
22.82999 7.65775 0.89924 0.092679 -0.048105 0.023379
21.79529 8.36959 0.28500 -0.040619 0.033217 -0.057361
20.55779 7.77492 39.98618 -0.006889 0.026378 0.029078
22.27458 9.77836 0.05597 -0.079751 0.132338 -0.038269
24.01427 8.56729 1.04223 0.041428 -0.016553 0.037538
24.46281 11.04970 0.56731 0.049341 0.122664 0.024013
23.93780 12.34907 0.34379 -0.102960 -0.137148 -0.038589
24.75065 13.49055 0.40912 -0.125536 -0.110548 -0.072898
26.11897 13.39240 0.65166 -0.069658 -0.237050 0.011225
26.65088 12.12548 0.89254 -0.084684 -0.173208 -0.008803
25.85015 10.97726 0.84852 -0.067566 -0.165060 -0.055227
27.81606 14.69176 39.61563 0.040611 -0.072736 -0.032160
27.55665 15.64488 38.62692 -0.043893 -0.050417 -0.011683
28.41020 15.74206 37.52387 -0.064066 0.032159 0.006980
29.52748 14.91086 37.41615 -0.031061 0.013422 0.037390
29.81538 14.00714 38.43994 0.007471 -0.041278 0.032696
28.97104 13.90623 39.54915 0.013781 -0.043048 -0.025422
19.65768 4.32236 0.84949 0.210570 0.246768 -0.038385
23.62213 9.84767 0.53916 0.322701 0.450767 0.027561
26.89181 14.55335 0.66389 -0.017386 0.001074 -0.036823
18.12329 5.67554 39.75544 -0.214805 0.346693 -0.172476
21.52947 3.40089 1.86530 0.462112 -0.304614 0.292578
21.63436 10.69858 39.56563 0.141417 -0.229828 0.065141
25.10836 8.26538 1.49732 -0.169849 0.031403 -0.032555
23.49399 5.73887 1.75995 -0.005405 0.174284 -0.034199
19.73849 8.30164 39.48422 0.174290 0.052314 0.088618
22.89849 12.49254 0.05546 -0.058253 -0.138358 0.168309
24.32587 14.48433 0.25073 -0.096278 -0.088829 -0.084287
27.70973 12.02447 1.12372 -0.012294 -0.119995 0.002673
26.33852 10.02121 1.02864 -0.165953 -0.007440 0.034697
26.67720 16.28558 38.71410 -0.027866 -0.063110 0.001088
28.17380 16.45111 36.72591 0.050687 0.013555 0.064899
30.69100 13.35371 38.37347 -0.036745 0.105053 0.018033
29.20935 13.20814 0.35018 -0.011092 0.004885 0.007764
19.06645 3.51263 0.93448 -0.325781 -0.430745 0.005530
30.16915 14.96743 36.53871 0.068608 0.023402 -0.066120
-----------------------------------------------------------------------------------
total drift: -0.006684 0.003416 -0.023652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.1859094201 eV
energy without entropy= -292.1981284457 energy(sigma->0) = -292.18998243
d Force = 0.2603152E-01[-0.174E-01, 0.695E-01] d Energy = 0.2650005E-01-0.469E-03
d Force =-0.1827942E+02[-0.184E+02,-0.182E+02] d Ewald =-0.1827860E+02-0.812E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026500 1 .order -0.026032 -0.069466 0.017403
(g-gl).g = 0.155E+00 g.g = 0.160E+00 gl.gl = 0.172E+00
g(Force) = 0.160E+00 g(Stress)= 0.000E+00 ortho = 0.613E-03
gamma = 0.90484
trial = 0.43163
opt step = 0.34735 (harmonic = 0.34516) maximal distance =0.02039186
next E = -292.187605 (d E = -0.02820)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1165063E-02 (-0.3693001E-01)
number of electron 140.0000018 magnetization
augmentation part 5.9056188 magnetization
free energy = -0.292187068303E+03 energy without entropy= -0.292199316093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.5367811E-03 (-0.8938411E-03)
number of electron 140.0000018 magnetization
augmentation part 5.9052848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
1.0088
free energy = -0.292187605084E+03 energy without entropy= -0.292199882297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.3184470E-04 (-0.4117092E-04)
number of electron 140.0000018 magnetization
augmentation part 5.9057139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
1.1185 1.5974
free energy = -0.292187573239E+03 energy without entropy= -0.292199842708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1077130E-04 (-0.1142127E-04)
number of electron 140.0000018 magnetization
augmentation part 5.9055283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
2.3751 0.9680 0.9680
free energy = -0.292187584010E+03 energy without entropy= -0.292199841553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3738286E-05 (-0.2101200E-05)
number of electron 140.0000018 magnetization
augmentation part 5.9055283 magnetization
free energy = -0.292187587748E+03 energy without entropy= -0.292199850880E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4027 2 -60.5053 3 -60.4852 4 -62.3851 5 -60.3749
6 -60.5134 7 -60.5350 8 -60.4051 9 -62.4244 10 -62.4017
11 -60.5369 12 -59.2793 13 -59.1761 14 -60.5098 15 -59.1916
16 -59.2636 17 -60.4213 18 -59.0349 19 -59.0482 20 -58.9394
21 -59.0600 22 -59.0668 23 -75.5616 24 -75.8788 25 -81.5394
26 -81.0064 27 -81.0125 28 -81.0504 29 -81.0437 30 -43.1752
31 -43.1736 32 -42.2684 33 -42.4218 34 -42.5547 35 -42.2548
36 -42.3450 37 -42.2681 38 -42.2824 39 -42.4954 40 -45.4839
41 -42.2612
E-fermi : -5.7946 XC(G=0): -0.1218 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4288 2.00000
2 -27.3824 2.00000
3 -26.9752 2.00000
4 -26.9561 2.00000
5 -26.9226 2.00000
6 -24.5946 2.00000
7 -24.5018 2.00000
8 -22.7760 2.00000
9 -21.7171 2.00000
10 -21.3787 2.00000
11 -20.6469 2.00000
12 -20.0606 2.00000
13 -19.2370 2.00000
14 -18.8674 2.00000
15 -18.6941 2.00000
16 -18.4814 2.00000
17 -17.6521 2.00000
18 -17.6105 2.00000
19 -16.7582 2.00000
20 -16.0730 2.00000
21 -15.8886 2.00000
22 -15.3580 2.00000
23 -15.2356 2.00000
24 -15.0811 2.00000
25 -14.9772 2.00000
26 -14.4241 2.00000
27 -13.7467 2.00000
28 -13.6465 2.00000
29 -13.2390 2.00000
30 -12.8797 2.00000
31 -12.4335 2.00000
32 -12.4041 2.00000
33 -12.1675 2.00000
34 -11.9860 2.00000
35 -11.8680 2.00000
36 -11.8466 2.00000
37 -11.8142 2.00000
38 -11.5312 2.00000
39 -11.3981 2.00000
40 -11.2117 2.00000
41 -11.1952 2.00000
42 -11.0497 2.00000
43 -10.9673 2.00000
44 -10.8131 2.00000
45 -10.7185 2.00000
46 -10.5146 2.00000
47 -10.4712 2.00000
48 -10.3935 2.00000
49 -10.2977 2.00000
50 -10.2126 2.00000
51 -10.1323 2.00000
52 -9.8625 2.00000
53 -9.4285 2.00000
54 -9.1147 2.00000
55 -9.0277 2.00000
56 -8.8284 2.00000
57 -8.5097 2.00000
58 -8.0530 2.00000
59 -7.8961 2.00000
60 -7.7559 2.00000
61 -7.6057 2.00000
62 -7.4601 2.00000
63 -7.2652 2.00000
64 -7.1445 2.00000
65 -6.7858 2.00000
66 -6.7141 2.00000
67 -6.6382 2.00000
68 -6.5311 2.00000
69 -6.3074 2.00173
70 -5.9621 1.99827
71 -4.2733 -0.00000
72 -3.2839 -0.00000
73 -2.9610 -0.00000
74 -1.7522 -0.00000
75 -1.6258 -0.00000
76 -1.3462 -0.00000
77 -1.3183 -0.00000
78 -0.8029 -0.00000
79 -0.5982 -0.00000
80 -0.4309 0.00000
81 -0.2422 0.00000
82 -0.2104 0.00000
83 -0.1806 0.00000
84 -0.1456 0.00000
85 -0.0675 0.00000
86 -0.0390 0.00000
87 0.0112 0.00000
88 0.0195 0.00000
89 0.0686 0.00000
90 0.0854 0.00000
91 0.1021 0.00000
92 0.1110 0.00000
93 0.1170 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.920 18.518 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.572 0.002 0.005 8.949 -0.003 -0.009
0.000 0.000 0.002 -4.575 -0.007 -0.003 8.956 0.010
-0.002 -0.003 0.005 -0.007 -4.584 -0.009 0.010 8.969
0.011 0.014 8.949 -0.003 -0.009 -19.668 0.003 0.018
-0.000 -0.000 -0.003 8.956 0.010 0.003 -19.685 -0.014
0.009 0.012 -0.009 0.010 8.969 0.018 -0.014 -19.698
total augmentation occupancy for first ion, spin component: 1
8.973 -4.273 -0.132 -0.189 -0.601 -0.024 -0.044 -0.133
-4.273 2.190 0.133 0.106 0.392 0.016 0.027 0.084
-0.132 0.133 1.566 -0.156 0.021 0.143 -0.028 -0.007
-0.189 0.106 -0.156 1.289 0.300 -0.028 0.105 0.051
-0.601 0.392 0.021 0.300 1.898 -0.007 0.051 0.198
-0.024 0.016 0.143 -0.028 -0.007 0.014 -0.004 -0.002
-0.044 0.027 -0.028 0.105 0.051 -0.004 0.010 0.009
-0.133 0.084 -0.007 0.051 0.198 -0.002 0.009 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10189.35614 11770.25584 61.64793 4695.76496 -3343.17548 700.91128
Hartree 11127.12958 12788.30526 3041.14838 4564.61396 -2510.49681 262.21026
E(xc) -554.54313 -555.30556 -563.61098 -0.59782 -3.87265 2.37381
Local -22819.29229-26097.07678 -4753.45682 -9299.13355 5783.85010 -920.11378
n-local -260.48944 -258.25815 -245.87743 4.56992 6.63155 -7.51664
augment 27.69280 29.42639 27.34457 1.64774 0.31894 0.17314
Kinetic 2278.33640 2307.54829 2423.52191 29.02957 66.41404 -38.16744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4100899 -13.7048635 -7.8825823 -4.1052241 -0.3303100 -0.1293780
in kB -0.2606064 -0.3430878 -0.1973327 -0.1027703 -0.0082690 -0.0032389
external PRESSURE = -0.2670090 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 0.328E+02 0.297E+02 -.104E+03 -.292E+02 -.299E+02 -.233E+01 -.371E+01 0.432E+00 0.423E-02 -.758E-03 0.180E-02
0.122E+03 -.277E+01 0.513E+02 -.123E+03 0.372E+01 -.518E+02 0.372E+00 -.890E+00 0.439E+00 0.198E-02 0.114E-02 0.393E-03
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-.188E+01 0.109E+03 -.378E+02 0.426E+01 -.105E+03 0.373E+02 -.281E+01 -.340E+01 0.189E+00 -.441E-02 0.549E-02 -.344E-02
-.143E+03 0.159E+03 -.104E+03 0.145E+03 -.160E+03 0.106E+03 -.234E+01 0.159E+01 -.135E+01 -.212E-02 0.307E-02 -.196E-02
-.537E+02 0.977E+02 -.513E+02 0.540E+02 -.987E+02 0.517E+02 -.229E+00 0.102E+01 -.450E+00 -.306E-02 -.865E-03 -.977E-03
0.117E+03 -.209E+02 0.534E+02 -.118E+03 0.209E+02 -.538E+02 0.114E+01 0.745E-01 0.358E+00 -.399E-03 -.258E-02 0.600E-03
0.201E+03 -.773E+02 0.108E+03 -.203E+03 0.790E+02 -.109E+03 0.225E+01 -.152E+01 0.142E+01 0.231E-02 -.721E-03 0.696E-03
0.941E+02 -.640E+01 0.412E+02 -.961E+02 0.265E+01 -.410E+02 0.198E+01 0.388E+01 -.231E+00 -.263E-02 -.179E-03 -.882E-03
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-.122E+02 -.361E+02 -.642E+01 0.159E+02 0.414E+02 0.647E+01 -.372E+01 -.524E+01 -.139E-01 0.205E-02 0.288E-02 -.114E-02
0.156E+03 -.140E+03 0.198E+02 -.159E+03 0.141E+03 -.201E+02 0.235E+01 -.115E+01 0.278E+00 0.179E-02 -.258E-03 -.130E-02
0.139E+03 -.203E+03 0.969E+00 -.140E+03 0.205E+03 -.149E+01 0.691E+00 -.142E+01 0.435E+00 0.938E-03 0.114E-02 0.142E-02
0.424E+01 -.596E+02 -.682E+02 -.797E+01 0.541E+02 0.677E+02 0.368E+01 0.532E+01 0.511E+00 0.669E-03 0.222E-02 0.244E-02
-.187E+03 0.515E+02 -.917E+02 0.188E+03 -.520E+02 0.922E+02 -.134E+01 0.230E+00 -.525E+00 -.502E-03 0.218E-02 0.509E-03
-.159E+03 0.932E+02 -.543E+02 0.161E+03 -.953E+02 0.548E+02 -.179E+01 0.189E+01 -.555E+00 -.119E-02 0.144E-02 -.985E-03
-.818E+02 -.110E+03 -.670E+00 0.860E+02 0.110E+03 -.480E+01 -.416E+01 -.560E+00 0.544E+01 -.967E-03 0.936E-03 0.344E-02
0.668E+02 -.217E+03 0.731E+02 -.680E+02 0.218E+03 -.735E+02 0.112E+01 -.102E+01 0.412E+00 0.102E-02 -.149E-03 0.134E-02
-.216E+02 -.181E+03 0.185E+03 0.217E+02 0.182E+03 -.186E+03 -.230E+00 -.650E+00 0.920E+00 0.502E-03 -.947E-03 -.248E-03
-.170E+03 -.530E+02 0.192E+03 0.171E+03 0.530E+02 -.193E+03 -.615E+00 0.378E-01 0.104E+01 -.201E-03 -.639E-03 -.621E-03
-.236E+03 0.650E+02 0.573E+02 0.237E+03 -.654E+02 -.578E+02 -.995E+00 0.363E+00 0.478E+00 -.811E-03 0.484E-03 -.137E-02
-.191E+03 0.574E+02 -.733E+02 0.191E+03 -.581E+02 0.741E+02 -.877E+00 0.698E+00 -.781E+00 -.130E-02 0.132E-02 -.150E-03
0.207E+03 0.282E+03 -.251E+02 -.208E+03 -.284E+03 0.252E+02 0.115E+01 0.154E+01 -.133E+00 -.624E-03 0.134E-02 -.185E-03
-.338E+02 -.575E+02 0.514E+01 0.355E+02 0.598E+02 -.572E+01 -.143E+01 -.190E+01 0.605E+00 -.127E-02 -.752E-03 -.950E-03
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0.468E+03 0.155E+02 0.179E+03 -.519E+03 -.718E+01 -.202E+03 0.511E+02 -.796E+01 0.231E+02 -.434E-02 -.181E-02 -.350E-02
-.150E+03 0.431E+03 -.207E+03 0.176E+03 -.475E+03 0.233E+03 -.263E+02 0.435E+02 -.251E+02 0.250E-02 -.789E-02 0.247E-02
0.344E+03 -.308E+03 0.217E+03 -.374E+03 0.349E+03 -.240E+03 0.300E+02 -.413E+02 0.225E+02 0.178E-02 -.246E-02 0.267E-02
-.403E+03 0.223E+03 -.210E+03 0.453E+03 -.237E+03 0.230E+03 -.495E+02 0.148E+02 -.209E+02 -.193E-02 0.382E-03 -.278E-02
-.676E+02 0.615E+02 -.447E+02 0.718E+02 -.644E+02 0.472E+02 -.426E+01 0.310E+01 -.255E+01 -.139E-03 0.729E-03 -.316E-03
0.812E+02 -.406E+02 0.465E+02 -.854E+02 0.434E+02 -.490E+02 0.436E+01 -.279E+01 0.268E+01 0.442E-03 0.460E-04 0.752E-04
0.767E+02 -.535E+02 0.194E+02 -.825E+02 0.541E+02 -.209E+02 0.568E+01 -.742E+00 0.165E+01 -.264E-03 -.344E-04 -.382E-03
0.530E+02 -.890E+02 0.709E+01 -.553E+02 0.942E+02 -.798E+01 0.220E+01 -.526E+01 0.802E+00 0.166E-03 -.214E-03 0.219E-03
-.876E+02 0.240E+02 -.369E+02 0.932E+02 -.247E+02 0.381E+02 -.562E+01 0.539E+00 -.125E+01 -.211E-03 0.192E-03 -.703E-05
-.731E+02 0.554E+02 -.177E+02 0.755E+02 -.606E+02 0.188E+02 -.263E+01 0.525E+01 -.102E+01 0.354E-04 -.295E-03 -.598E-04
0.543E+02 -.782E+02 0.121E+02 -.589E+02 0.816E+02 -.117E+02 0.462E+01 -.338E+01 -.474E+00 0.109E-04 -.321E-04 0.166E-03
0.766E+01 -.652E+02 0.700E+02 -.885E+01 0.689E+02 -.742E+02 0.124E+01 -.370E+01 0.419E+01 0.212E-04 -.876E-04 -.908E-04
-.841E+02 0.416E+02 0.136E+02 0.886E+02 -.449E+02 -.139E+02 -.455E+01 0.341E+01 0.353E+00 -.468E-04 -.235E-04 -.202E-03
-.614E+02 0.409E+02 -.535E+02 0.627E+02 -.446E+02 0.577E+02 -.131E+01 0.367E+01 -.423E+01 -.261E-03 -.805E-04 0.112E-03
0.749E+02 0.102E+03 -.104E+02 -.796E+02 -.109E+03 0.110E+02 0.450E+01 0.616E+01 -.659E+00 0.349E-03 0.954E-03 -.147E-03
-.595E+02 -.119E+02 0.743E+02 0.631E+02 0.122E+02 -.791E+02 -.342E+01 -.297E+00 0.468E+01 -.189E-03 -.853E-04 0.119E-03
-----------------------------------------------------------------------------------------------
-.513E+01 0.182E+02 0.171E+02 -.234E-12 0.627E-12 0.128E-12 0.512E+01 -.182E+02 -.171E+02 -.224E-02 0.967E-02 0.373E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.22353 5.51089 0.24764 0.506603 -0.149795 0.254578
20.41221 6.43802 0.37874 0.017997 0.065867 -0.033495
21.45399 5.73367 1.01547 0.044107 -0.057523 0.046457
20.97395 4.33715 1.32851 -0.434149 0.545549 -0.338027
22.69345 6.31567 1.28151 0.062664 -0.013522 -0.003501
22.82917 7.65666 0.89931 0.073692 -0.011356 0.006061
21.79449 8.36863 0.28512 -0.016480 0.025156 -0.047177
20.55801 7.77248 39.98691 -0.060192 0.088273 -0.012830
22.27399 9.77751 0.05616 -0.022883 0.121095 -0.013520
24.01317 8.56629 1.04211 0.047264 0.034754 0.022959
24.46430 11.05176 0.56663 0.025214 0.072948 0.030280
23.93979 12.35080 0.34300 -0.124997 -0.130191 -0.041674
24.75221 13.49275 0.41007 -0.161896 -0.119132 -0.081691
26.11974 13.39417 0.65337 -0.049818 -0.192490 0.007723
26.65152 12.12803 0.89320 -0.053060 -0.221621 -0.002534
25.85123 10.97932 0.84825 -0.056607 -0.177119 -0.050050
27.81681 14.69326 39.61647 0.032884 -0.076939 -0.024503
27.55738 15.64555 38.62695 -0.066953 -0.036950 -0.011193
28.41068 15.74144 37.52334 -0.083513 0.045098 0.015152
29.52755 14.91053 37.41547 -0.039690 0.015988 0.051211
29.81511 14.00741 38.43904 0.010679 -0.058655 0.060661
28.97127 13.90711 39.54884 0.018762 -0.065654 -0.004155
19.65675 4.32042 0.84986 0.112229 0.141164 -0.033847
23.62240 9.84816 0.53904 0.304224 0.421514 0.027494
26.89374 14.55513 0.66678 -0.014572 -0.004167 -0.058605
18.12211 5.67453 39.75468 -0.070310 0.323534 -0.105510
21.53009 3.39928 1.86574 0.346918 -0.108379 0.181958
21.63525 10.69787 39.56668 0.089848 -0.182546 0.031973
25.10728 8.26564 1.49638 -0.133462 0.007539 -0.012219
23.49250 5.73864 1.75928 -0.022498 0.182133 -0.043261
19.73904 8.30046 39.48391 0.188457 0.035993 0.101266
22.90038 12.49292 0.05357 -0.051632 -0.131394 0.170878
24.32604 14.48604 0.25195 -0.089256 -0.088532 -0.084001
27.71125 12.02667 1.12295 -0.032836 -0.117411 0.002862
26.33926 10.02272 1.02797 -0.165460 0.001580 0.033933
26.67726 16.28676 38.71323 -0.005969 -0.076850 0.000908
28.17417 16.45015 36.72542 0.048271 0.018365 0.059435
30.69042 13.35366 38.37323 -0.033941 0.102939 0.015328
29.20873 13.20737 0.34996 -0.011958 0.028005 -0.015234
19.06293 3.50768 0.93577 -0.213374 -0.282484 -0.009330
30.16921 14.96710 36.53925 0.085698 0.025215 -0.094762
-----------------------------------------------------------------------------------
total drift: -0.014160 0.000583 -0.027704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.1875877485 eV
energy without entropy= -292.1998508796 energy(sigma->0) = -292.19167546
d Force = 0.1694191E-02[-0.952E-05, 0.340E-02] d Energy = 0.1678328E-02 0.159E-04
d Force = 0.3587228E+01[ 0.358E+01, 0.359E+01] d Ewald = 0.3587222E+01 0.636E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1506202E-01 (-0.6821066E+00)
number of electron 140.0000028 magnetization
augmentation part 5.9055642 magnetization
free energy = -0.292202646030E+03 energy without entropy= -0.292214813924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1011221E-01 (-0.1441757E-01)
number of electron 140.0000029 magnetization
augmentation part 5.9036167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9434
0.9434
free energy = -0.292212758245E+03 energy without entropy= -0.292224826180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.8557190E-03 (-0.5324311E-03)
number of electron 140.0000029 magnetization
augmentation part 5.9040862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
0.9841 1.8640
free energy = -0.292211902526E+03 energy without entropy= -0.292223988833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2171298E-03 (-0.2601751E-03)
number of electron 140.0000029 magnetization
augmentation part 5.9041818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
2.3251 0.9003 0.9003
free energy = -0.292212119655E+03 energy without entropy= -0.292224243132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5666782E-04 (-0.4757073E-04)
number of electron 140.0000029 magnetization
augmentation part 5.9043562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
2.4305 1.1181 1.1181 0.8171
free energy = -0.292212176323E+03 energy without entropy= -0.292224281718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1364372E-04 (-0.1439220E-04)
number of electron 140.0000029 magnetization
augmentation part 5.9040345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
2.4117 0.9134 0.9134 1.1546 1.1546
free energy = -0.292212189967E+03 energy without entropy= -0.292224288867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1030163E-04 (-0.2618954E-05)
number of electron 140.0000029 magnetization
augmentation part 5.9041122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.5065 1.3684 1.3684 0.8836 0.9978 0.9978
free energy = -0.292212200269E+03 energy without entropy= -0.292224308495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1863551E-04 (-0.5697319E-06)
number of electron 140.0000029 magnetization
augmentation part 5.9041340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
2.5614 1.9838 1.1223 0.9625 0.9625 1.0286 1.0286
free energy = -0.292212218904E+03 energy without entropy= -0.292224329946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1478956E-04 (-0.2259216E-06)
number of electron 140.0000029 magnetization
augmentation part 5.9041248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.5869 2.1499 1.2509 1.2509 1.0761 1.0761 0.9274 0.9274
free energy = -0.292212233694E+03 energy without entropy= -0.292224345143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1522293E-04 (-0.1688816E-06)
number of electron 140.0000029 magnetization
augmentation part 5.9041072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
2.5190 2.5190 1.7804 1.3506 1.0469 1.0469 0.8756 0.9414 0.9414
free energy = -0.292212248917E+03 energy without entropy= -0.292224360025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1208548E-04 (-0.9392664E-07)
number of electron 140.0000029 magnetization
augmentation part 5.9041108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.8056 2.6029 1.6237 1.6237 1.1239 1.1239 0.9600 0.9600 0.8720 0.8720
free energy = -0.292212261002E+03 energy without entropy= -0.292224373169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.9245460E-05 (-0.7285420E-07)
number of electron 140.0000029 magnetization
augmentation part 5.9041108 magnetization
free energy = -0.292212270248E+03 energy without entropy= -0.292224383751E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4077 2 -60.5094 3 -60.4921 4 -62.3896 5 -60.3833
6 -60.5194 7 -60.5413 8 -60.4105 9 -62.4344 10 -62.4061
11 -60.5235 12 -59.2677 13 -59.1709 14 -60.5084 15 -59.1891
16 -59.2482 17 -60.4177 18 -59.0229 19 -59.0444 20 -58.9441
21 -59.0570 22 -59.0598 23 -75.6603 24 -75.8855 25 -81.5447
26 -80.9717 27 -80.9641 28 -81.0821 29 -81.0602 30 -43.2371
31 -43.2576 32 -42.3042 33 -42.4168 34 -42.5648 35 -42.2970
36 -42.3740 37 -42.2753 38 -42.3019 39 -42.5330 40 -45.5756
41 -42.1933
E-fermi : -5.7607 XC(G=0): -0.1239 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4152 2.00000
2 -27.3692 2.00000
3 -26.9992 2.00000
4 -26.9259 2.00000
5 -26.8500 2.00000
6 -24.6312 2.00000
7 -24.5746 2.00000
8 -22.7779 2.00000
9 -21.7062 2.00000
10 -21.3689 2.00000
11 -20.6563 2.00000
12 -20.0634 2.00000
13 -19.2339 2.00000
14 -18.8791 2.00000
15 -18.7082 2.00000
16 -18.4762 2.00000
17 -17.6518 2.00000
18 -17.6292 2.00000
19 -16.7996 2.00000
20 -16.0977 2.00000
21 -15.9216 2.00000
22 -15.3603 2.00000
23 -15.2705 2.00000
24 -15.0873 2.00000
25 -14.9755 2.00000
26 -14.4285 2.00000
27 -13.7628 2.00000
28 -13.6521 2.00000
29 -13.2735 2.00000
30 -12.8757 2.00000
31 -12.4409 2.00000
32 -12.3910 2.00000
33 -12.1923 2.00000
34 -11.9945 2.00000
35 -11.9001 2.00000
36 -11.8674 2.00000
37 -11.8183 2.00000
38 -11.5241 2.00000
39 -11.3990 2.00000
40 -11.1987 2.00000
41 -11.1832 2.00000
42 -11.0449 2.00000
43 -10.9636 2.00000
44 -10.8089 2.00000
45 -10.6955 2.00000
46 -10.5332 2.00000
47 -10.4782 2.00000
48 -10.3464 2.00000
49 -10.3170 2.00000
50 -10.2230 2.00000
51 -10.1315 2.00000
52 -9.8897 2.00000
53 -9.4345 2.00000
54 -9.1192 2.00000
55 -9.0253 2.00000
56 -8.8208 2.00000
57 -8.5176 2.00000
58 -8.0697 2.00000
59 -7.8776 2.00000
60 -7.7518 2.00000
61 -7.6330 2.00000
62 -7.4234 2.00000
63 -7.2682 2.00000
64 -7.1511 2.00000
65 -6.7858 2.00000
66 -6.7162 2.00000
67 -6.6469 2.00000
68 -6.5360 2.00000
69 -6.2855 2.00131
70 -5.9285 1.99869
71 -4.2845 -0.00000
72 -3.3056 -0.00000
73 -2.9884 -0.00000
74 -1.7469 -0.00000
75 -1.6281 -0.00000
76 -1.3431 -0.00000
77 -1.3238 -0.00000
78 -0.8069 -0.00000
79 -0.5923 -0.00000
80 -0.4324 0.00000
81 -0.2433 0.00000
82 -0.2238 0.00000
83 -0.1999 0.00000
84 -0.1432 0.00000
85 -0.0719 0.00000
86 -0.0415 0.00000
87 0.0088 0.00000
88 0.0131 0.00000
89 0.0679 0.00000
90 0.0869 0.00000
91 0.1001 0.00000
92 0.1102 0.00000
93 0.1152 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.004 0.001 -0.002 0.012 -0.001 0.008
13.920 18.519 -0.005 0.001 -0.003 0.016 -0.001 0.011
-0.004 -0.005 -4.572 0.002 0.005 8.950 -0.003 -0.010
0.001 0.001 0.002 -4.575 -0.007 -0.003 8.957 0.010
-0.002 -0.003 0.005 -0.007 -4.584 -0.010 0.010 8.968
0.012 0.016 8.950 -0.003 -0.010 -19.671 0.004 0.018
-0.001 -0.001 -0.003 8.957 0.010 0.004 -19.687 -0.014
0.008 0.011 -0.010 0.010 8.968 0.018 -0.014 -19.698
total augmentation occupancy for first ion, spin component: 1
8.925 -4.245 -0.154 -0.161 -0.552 -0.027 -0.039 -0.124
-4.245 2.173 0.146 0.089 0.362 0.018 0.025 0.079
-0.154 0.146 1.577 -0.162 0.018 0.145 -0.029 -0.008
-0.161 0.089 -0.162 1.287 0.295 -0.029 0.104 0.050
-0.552 0.362 0.018 0.295 1.884 -0.008 0.050 0.195
-0.027 0.018 0.145 -0.029 -0.008 0.015 -0.004 -0.002
-0.039 0.025 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.124 0.079 -0.008 0.050 0.195 -0.002 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10202.79687 11776.74441 55.97715 4695.56758 -3354.35531 703.79269
Hartree 11138.25484 12794.20077 3037.99534 4564.41156 -2519.08217 264.85102
E(xc) -554.55343 -555.32687 -563.63536 -0.60087 -3.88445 2.37282
Local -22843.69774-26109.61698 -4744.78828 -9299.09347 5803.40785 -925.63402
n-local -260.58000 -258.43376 -245.98075 4.39860 6.60706 -7.44360
augment 27.67960 29.43441 27.34088 1.68676 0.32770 0.16628
Kinetic 2278.05505 2308.10866 2423.67164 30.27486 66.91233 -38.57639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6449426 -13.4894904 -8.0195242 -3.3549748 -0.0669871 -0.4712073
in kB -0.2664857 -0.3376962 -0.2007609 -0.0839885 -0.0016770 -0.0117962
external PRESSURE = -0.2683143 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 0.325E+02 0.311E+02 -.107E+03 -.286E+02 -.316E+02 -.233E+01 -.369E+01 0.430E+00 0.146E-03 0.525E-04 -.191E-04
0.121E+03 -.337E+01 0.517E+02 -.122E+03 0.440E+01 -.522E+02 0.343E+00 -.932E+00 0.469E+00 0.144E-03 0.248E-03 -.195E-04
-.430E+02 0.108E+03 -.501E+02 0.441E+02 -.108E+03 0.505E+02 -.984E+00 -.540E-01 -.360E+00 -.652E-04 0.451E-03 -.204E-03
-.360E+01 0.112E+03 -.395E+02 0.659E+01 -.109E+03 0.394E+02 -.280E+01 -.338E+01 0.191E+00 -.275E-03 0.449E-03 -.347E-03
-.143E+03 0.159E+03 -.104E+03 0.145E+03 -.161E+03 0.105E+03 -.252E+01 0.169E+01 -.144E+01 -.883E-04 0.480E-03 -.195E-03
-.528E+02 0.980E+02 -.508E+02 0.531E+02 -.990E+02 0.512E+02 -.243E+00 0.100E+01 -.456E+00 0.545E-04 0.358E-03 -.359E-04
0.116E+03 -.198E+02 0.533E+02 -.117E+03 0.198E+02 -.537E+02 0.113E+01 0.980E-01 0.373E+00 0.455E-04 0.350E-03 0.139E-04
0.201E+03 -.770E+02 0.107E+03 -.203E+03 0.785E+02 -.109E+03 0.243E+01 -.170E+01 0.152E+01 0.164E-03 0.242E-03 0.669E-04
0.928E+02 -.586E+01 0.402E+02 -.946E+02 0.189E+01 -.399E+02 0.193E+01 0.387E+01 -.265E+00 -.660E-04 0.174E-03 0.692E-04
-.330E+02 0.817E+02 -.403E+02 0.298E+02 -.848E+02 0.403E+02 0.304E+01 0.304E+01 0.249E-01 -.458E-04 0.228E-03 0.638E-06
-.142E+02 -.395E+02 -.746E+01 0.180E+02 0.449E+02 0.752E+01 -.370E+01 -.523E+01 -.541E-01 -.288E-03 -.239E-03 0.118E-03
0.156E+03 -.141E+03 0.191E+02 -.158E+03 0.142E+03 -.194E+02 0.244E+01 -.107E+01 0.288E+00 -.259E-03 -.285E-03 0.146E-03
0.137E+03 -.204E+03 0.157E+01 -.138E+03 0.205E+03 -.207E+01 0.806E+00 -.137E+01 0.469E+00 -.248E-03 -.443E-03 0.209E-03
0.355E+01 -.591E+02 -.677E+02 -.736E+01 0.535E+02 0.672E+02 0.365E+01 0.534E+01 0.473E+00 -.418E-03 -.547E-03 0.235E-03
-.188E+03 0.503E+02 -.910E+02 0.189E+03 -.506E+02 0.915E+02 -.134E+01 0.375E+00 -.525E+00 -.348E-03 -.270E-03 0.229E-03
-.160E+03 0.924E+02 -.540E+02 0.161E+03 -.944E+02 0.545E+02 -.178E+01 0.202E+01 -.538E+00 -.264E-03 -.173E-03 0.160E-03
-.826E+02 -.109E+03 -.180E+00 0.868E+02 0.110E+03 -.532E+01 -.423E+01 -.552E+00 0.544E+01 -.118E-03 -.171E-03 0.291E-03
0.668E+02 -.216E+03 0.730E+02 -.680E+02 0.217E+03 -.734E+02 0.120E+01 -.103E+01 0.403E+00 -.113E-03 0.379E-05 0.220E-03
-.222E+02 -.182E+03 0.185E+03 0.225E+02 0.182E+03 -.185E+03 -.168E+00 -.716E+00 0.906E+00 0.841E-05 0.248E-04 0.103E-03
-.171E+03 -.534E+02 0.191E+03 0.171E+03 0.534E+02 -.192E+03 -.562E+00 0.360E-01 0.956E+00 0.958E-05 0.423E-05 0.131E-03
-.237E+03 0.642E+02 0.576E+02 0.238E+03 -.646E+02 -.581E+02 -.103E+01 0.432E+00 0.395E+00 0.678E-05 -.441E-04 0.201E-03
-.190E+03 0.574E+02 -.735E+02 0.191E+03 -.581E+02 0.743E+02 -.888E+00 0.759E+00 -.819E+00 -.611E-04 -.172E-03 0.378E-03
0.208E+03 0.284E+03 -.250E+02 -.209E+03 -.285E+03 0.251E+02 0.129E+01 0.168E+01 -.166E+00 -.327E-03 -.238E-04 -.245E-03
-.310E+02 -.541E+02 0.517E+01 0.324E+02 0.559E+02 -.580E+01 -.129E+01 -.173E+01 0.662E+00 -.273E-03 -.947E-04 0.740E-04
-.238E+02 -.304E+03 -.253E+03 0.180E+02 0.336E+03 0.282E+03 0.565E+01 -.316E+02 -.292E+02 -.589E-03 -.771E-03 0.276E-03
0.466E+03 0.148E+02 0.178E+03 -.517E+03 -.626E+01 -.201E+03 0.506E+02 -.833E+01 0.229E+02 0.317E-03 -.278E-03 0.155E-03
-.149E+03 0.429E+03 -.206E+03 0.175E+03 -.472E+03 0.231E+03 -.263E+02 0.428E+02 -.249E+02 -.743E-03 0.724E-03 -.669E-03
0.345E+03 -.307E+03 0.219E+03 -.376E+03 0.348E+03 -.241E+03 0.303E+02 -.412E+02 0.227E+02 -.215E-03 -.976E-05 0.158E-03
-.403E+03 0.224E+03 -.211E+03 0.453E+03 -.239E+03 0.232E+03 -.494E+02 0.151E+02 -.210E+02 -.222E-03 0.266E-03 -.785E-05
-.677E+02 0.617E+02 -.448E+02 0.721E+02 -.648E+02 0.475E+02 -.432E+01 0.315E+01 -.260E+01 -.368E-04 0.182E-03 -.795E-04
0.816E+02 -.407E+02 0.464E+02 -.861E+02 0.437E+02 -.492E+02 0.447E+01 -.284E+01 0.272E+01 0.919E-04 0.671E-04 0.431E-04
0.771E+02 -.539E+02 0.187E+02 -.830E+02 0.546E+02 -.202E+02 0.573E+01 -.788E+00 0.163E+01 -.793E-04 -.749E-04 0.352E-04
0.527E+02 -.891E+02 0.724E+01 -.550E+02 0.943E+02 -.813E+01 0.216E+01 -.528E+01 0.808E+00 -.706E-04 -.126E-03 0.493E-04
-.877E+02 0.237E+02 -.371E+02 0.934E+02 -.243E+02 0.384E+02 -.564E+01 0.521E+00 -.128E+01 -.882E-04 -.735E-04 0.749E-04
-.735E+02 0.554E+02 -.180E+02 0.760E+02 -.609E+02 0.191E+02 -.268E+01 0.531E+01 -.105E+01 -.639E-04 -.307E-04 0.401E-04
0.544E+02 -.785E+02 0.119E+02 -.592E+02 0.819E+02 -.114E+02 0.466E+01 -.342E+01 -.498E+00 -.598E-04 0.172E-04 0.542E-04
0.750E+01 -.653E+02 0.700E+02 -.869E+01 0.690E+02 -.741E+02 0.123E+01 -.371E+01 0.420E+01 -.186E-04 0.314E-04 0.124E-04
-.843E+02 0.414E+02 0.137E+02 0.889E+02 -.448E+02 -.140E+02 -.459E+01 0.342E+01 0.376E+00 0.175E-04 -.356E-04 0.678E-04
-.615E+02 0.408E+02 -.540E+02 0.628E+02 -.446E+02 0.584E+02 -.134E+01 0.369E+01 -.430E+01 -.190E-04 -.743E-04 0.129E-03
0.751E+02 0.103E+03 -.102E+02 -.799E+02 -.109E+03 0.108E+02 0.454E+01 0.623E+01 -.648E+00 -.720E-04 -.391E-05 -.634E-04
-.592E+02 -.119E+02 0.740E+02 0.625E+02 0.122E+02 -.785E+02 -.334E+01 -.290E+00 0.460E+01 -.101E-04 0.265E-05 0.401E-04
-----------------------------------------------------------------------------------------------
-.607E+01 0.182E+02 0.171E+02 0.192E-12 -.474E-12 0.284E-13 0.609E+01 -.182E+02 -.172E+02 -.454E-02 0.414E-03 0.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.23168 5.51307 0.25070 0.014107 0.249820 -0.082485
20.41718 6.44445 0.37767 0.028246 0.098312 -0.022354
21.45879 5.73792 1.01577 0.097177 0.043542 0.021009
20.97107 4.34538 1.32472 0.192595 0.055896 0.067077
22.70294 6.31665 1.28460 -0.245661 0.185745 -0.178269
22.83342 7.66010 0.89919 0.040664 -0.056615 0.001462
21.79688 8.37238 0.28376 0.000268 0.038411 -0.026278
20.55607 7.78248 39.98418 0.265299 -0.201652 0.197061
22.27553 9.78281 0.05525 0.086645 -0.095836 0.069474
24.01784 8.57036 1.04299 -0.113981 0.028980 -0.022101
24.45977 11.04625 0.56954 0.126844 0.209370 -0.000016
23.93056 12.34237 0.34485 0.047780 -0.042841 -0.005498
24.74370 13.48292 0.40524 0.075982 -0.094691 -0.031124
26.11612 13.38434 0.64772 -0.164280 -0.266259 -0.013566
26.64827 12.11496 0.89092 -0.130729 0.013938 -0.025710
25.84643 10.96881 0.84816 -0.085250 0.028342 -0.061511
27.81492 14.68665 39.61314 0.008239 -0.031595 -0.061881
27.55357 15.64255 38.62662 0.061202 -0.124465 0.002857
28.40741 15.74445 37.52545 0.048757 -0.066782 0.009270
29.52652 14.91196 37.41877 0.050160 0.002057 -0.065161
29.81624 14.00532 38.44328 -0.057337 0.101999 -0.110400
28.97087 13.90282 39.54980 -0.027764 0.036479 -0.078178
19.66213 4.32981 0.84792 0.028706 -0.025519 -0.005902
23.62758 9.85494 0.54000 0.046465 0.095534 0.028155
26.88694 14.54902 0.65582 -0.075280 -0.091617 0.029803
18.12470 5.68441 39.75513 0.344129 0.190094 0.100671
21.53492 3.40256 1.86790 -0.023229 0.385173 -0.135075
21.63406 10.69660 39.56377 0.035758 -0.027342 -0.022275
25.10828 8.26491 1.49930 -0.044493 0.018121 0.012155
23.49709 5.74306 1.76065 0.119380 0.080998 0.040136
19.74095 8.30516 39.48698 0.002265 0.166480 -0.018984
22.89295 12.48900 0.06339 -0.150271 -0.153853 0.135030
24.32370 14.47851 0.24615 -0.112627 -0.091328 -0.084433
27.70545 12.01687 1.12559 0.030553 -0.134088 0.001480
26.33345 10.01765 1.03093 -0.120081 -0.145856 0.048782
26.67696 16.28122 38.71619 -0.120793 -0.007556 0.012151
28.17387 16.45374 36.72827 0.038255 0.034455 0.044452
30.69170 13.35588 38.37436 0.020799 0.057641 0.022050
29.21058 13.21052 0.35040 0.001955 -0.085668 0.100634
19.07054 3.51875 0.93122 -0.295535 -0.392712 0.004296
30.17070 14.96871 36.53553 -0.044920 0.014892 0.103195
-----------------------------------------------------------------------------------
total drift: 0.012715 0.020138 -0.020540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.2122702475 eV
energy without entropy= -292.2243837510 energy(sigma->0) = -292.21630808
d Force = 0.2469675E-01[ 0.379E-02, 0.456E-01] d Energy = 0.2468250E-01 0.142E-04
d Force =-0.1425794E+02[-0.143E+02,-0.142E+02] d Ewald =-0.1425781E+02-0.136E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024682 1 .order -0.024697 -0.045607 -0.003786
(g-gl).g = 0.110E+00 g.g = 0.110E+00 gl.gl = 0.160E+00
g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho = 0.113E-03
gamma = 0.68679
trial = 0.41477
opt step = 0.45232 (harmonic = 0.45232) maximal distance =0.01207305
next E = -292.212456 (d E = -0.02487)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1110379E-03 (-0.5595687E-02)
number of electron 140.0000030 magnetization
augmentation part 5.9041386 magnetization
free energy = -0.292212372040E+03 energy without entropy= -0.292224479004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8340756E-04 (-0.1193853E-03)
number of electron 140.0000030 magnetization
augmentation part 5.9039139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
0.9446
free energy = -0.292212455448E+03 energy without entropy= -0.292224553134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.5927140E-05 (-0.4365420E-05)
number of electron 140.0000030 magnetization
augmentation part 5.9039139 magnetization
free energy = -0.292212449520E+03 energy without entropy= -0.292224549220E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4070 2 -60.5095 3 -60.4924 4 -62.3889 5 -60.3843
6 -60.5195 7 -60.5414 8 -60.4110 9 -62.4359 10 -62.4070
11 -60.5235 12 -59.2675 13 -59.1708 14 -60.5085 15 -59.1893
16 -59.2477 17 -60.4175 18 -59.0218 19 -59.0440 20 -58.9443
21 -59.0567 22 -59.0593 23 -75.6685 24 -75.8868 25 -81.5438
26 -80.9679 27 -80.9593 28 -81.0854 29 -81.0620 30 -43.2443
31 -43.2665 32 -42.3090 33 -42.4158 34 -42.5657 35 -42.3026
36 -42.3770 37 -42.2761 38 -42.3040 39 -42.5372 40 -45.5798
41 -42.1868
E-fermi : -5.7575 XC(G=0): -0.1228 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4181 2.00000
2 -27.3638 2.00000
3 -27.0032 2.00000
4 -26.9259 2.00000
5 -26.8379 2.00000
6 -24.6348 2.00000
7 -24.5800 2.00000
8 -22.7778 2.00000
9 -21.7054 2.00000
10 -21.3681 2.00000
11 -20.6570 2.00000
12 -20.0636 2.00000
13 -19.2337 2.00000
14 -18.8807 2.00000
15 -18.7096 2.00000
16 -18.4758 2.00000
17 -17.6514 2.00000
18 -17.6309 2.00000
19 -16.8032 2.00000
20 -16.1000 2.00000
21 -15.9245 2.00000
22 -15.3604 2.00000
23 -15.2736 2.00000
24 -15.0880 2.00000
25 -14.9754 2.00000
26 -14.4290 2.00000
27 -13.7642 2.00000
28 -13.6527 2.00000
29 -13.2765 2.00000
30 -12.8753 2.00000
31 -12.4417 2.00000
32 -12.3895 2.00000
33 -12.1942 2.00000
34 -11.9963 2.00000
35 -11.9038 2.00000
36 -11.8681 2.00000
37 -11.8183 2.00000
38 -11.5234 2.00000
39 -11.3990 2.00000
40 -11.1977 2.00000
41 -11.1820 2.00000
42 -11.0445 2.00000
43 -10.9634 2.00000
44 -10.8085 2.00000
45 -10.6932 2.00000
46 -10.5352 2.00000
47 -10.4798 2.00000
48 -10.3412 2.00000
49 -10.3189 2.00000
50 -10.2242 2.00000
51 -10.1314 2.00000
52 -9.8922 2.00000
53 -9.4353 2.00000
54 -9.1198 2.00000
55 -9.0251 2.00000
56 -8.8200 2.00000
57 -8.5185 2.00000
58 -8.0712 2.00000
59 -7.8757 2.00000
60 -7.7515 2.00000
61 -7.6347 2.00000
62 -7.4203 2.00000
63 -7.2683 2.00000
64 -7.1515 2.00000
65 -6.7858 2.00000
66 -6.7165 2.00000
67 -6.6477 2.00000
68 -6.5366 2.00000
69 -6.2836 2.00127
70 -5.9253 1.99873
71 -4.2855 -0.00000
72 -3.3075 -0.00000
73 -2.9907 -0.00000
74 -1.7467 -0.00000
75 -1.6286 -0.00000
76 -1.3430 -0.00000
77 -1.3243 -0.00000
78 -0.8064 -0.00000
79 -0.5915 -0.00000
80 -0.4301 0.00000
81 -0.2425 0.00000
82 -0.2247 0.00000
83 -0.2010 0.00000
84 -0.1429 0.00000
85 -0.0720 0.00000
86 -0.0418 0.00000
87 0.0097 0.00000
88 0.0137 0.00000
89 0.0686 0.00000
90 0.0878 0.00000
91 0.1011 0.00000
92 0.1110 0.00000
93 0.1163 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.004 0.001 -0.002 0.012 -0.001 0.008
13.920 18.519 -0.005 0.001 -0.003 0.016 -0.002 0.010
-0.004 -0.005 -4.572 0.002 0.005 8.950 -0.003 -0.010
0.001 0.001 0.002 -4.575 -0.006 -0.003 8.957 0.010
-0.002 -0.003 0.005 -0.006 -4.584 -0.010 0.010 8.968
0.012 0.016 8.950 -0.003 -0.010 -19.671 0.004 0.018
-0.001 -0.002 -0.003 8.957 0.010 0.004 -19.687 -0.014
0.008 0.010 -0.010 0.010 8.968 0.018 -0.014 -19.698
total augmentation occupancy for first ion, spin component: 1
8.921 -4.242 -0.156 -0.159 -0.549 -0.028 -0.038 -0.123
-4.242 2.172 0.148 0.088 0.360 0.018 0.024 0.079
-0.156 0.148 1.578 -0.162 0.018 0.145 -0.029 -0.008
-0.159 0.088 -0.162 1.287 0.295 -0.029 0.104 0.050
-0.549 0.360 0.018 0.295 1.883 -0.008 0.050 0.195
-0.028 0.018 0.145 -0.029 -0.008 0.015 -0.004 -0.002
-0.038 0.024 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.123 0.079 -0.008 0.050 0.195 -0.002 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10204.01542 11777.33428 55.46713 4695.55021 -3355.36448 704.05643
Hartree 11139.26969 12794.73669 3037.70055 4564.38812 -2519.86937 265.09661
E(xc) -554.55419 -555.32864 -563.63748 -0.60113 -3.88560 2.37270
Local -22845.91819-26110.75736 -4743.99466 -9299.08568 5805.18670 -926.14334
n-local -260.59514 -258.45360 -245.99256 4.38253 6.60619 -7.43864
augment 27.67783 29.43453 27.34021 1.69028 0.32858 0.16553
Kinetic 2278.02896 2308.15863 2423.68863 30.38708 66.95743 -38.61501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6757704 -13.4756125 -8.0283229 -3.2885926 -0.0405429 -0.5057334
in kB -0.2672575 -0.3373488 -0.2009812 -0.0823267 -0.0010150 -0.0126605
external PRESSURE = -0.2685291 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.325E+02 0.313E+02 -.107E+03 -.285E+02 -.318E+02 -.233E+01 -.368E+01 0.430E+00 -.738E-03 -.674E-02 0.140E-02
0.121E+03 -.342E+01 0.517E+02 -.122E+03 0.446E+01 -.522E+02 0.340E+00 -.935E+00 0.472E+00 -.185E-02 -.341E-02 0.747E-03
-.431E+02 0.108E+03 -.501E+02 0.441E+02 -.108E+03 0.505E+02 -.987E+00 -.534E-01 -.362E+00 -.373E-02 -.202E-02 -.547E-03
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0.116E+03 -.197E+02 0.533E+02 -.117E+03 0.197E+02 -.537E+02 0.113E+01 0.100E+00 0.374E+00 -.917E-03 -.411E-02 0.162E-02
0.201E+03 -.770E+02 0.107E+03 -.203E+03 0.785E+02 -.109E+03 0.244E+01 -.171E+01 0.153E+01 0.259E-02 -.452E-02 0.173E-02
0.927E+02 -.582E+01 0.401E+02 -.945E+02 0.183E+01 -.397E+02 0.193E+01 0.387E+01 -.268E+00 0.544E-03 0.768E-03 0.825E-03
-.329E+02 0.817E+02 -.403E+02 0.297E+02 -.847E+02 0.402E+02 0.304E+01 0.304E+01 0.264E-01 0.495E-04 0.733E-03 -.596E-03
-.144E+02 -.398E+02 -.756E+01 0.182E+02 0.452E+02 0.761E+01 -.370E+01 -.523E+01 -.578E-01 0.408E-02 0.585E-02 -.114E-02
0.156E+03 -.141E+03 0.190E+02 -.158E+03 0.142E+03 -.193E+02 0.245E+01 -.106E+01 0.288E+00 0.195E-02 -.989E-03 -.200E-02
0.137E+03 -.204E+03 0.162E+01 -.138E+03 0.205E+03 -.212E+01 0.816E+00 -.136E+01 0.474E+00 0.659E-03 0.538E-02 0.341E-02
0.349E+01 -.591E+02 -.677E+02 -.731E+01 0.535E+02 0.672E+02 0.365E+01 0.534E+01 0.471E+00 0.394E-02 0.647E-02 0.460E-02
-.188E+03 0.501E+02 -.909E+02 0.189E+03 -.505E+02 0.914E+02 -.134E+01 0.389E+00 -.525E+00 0.310E-02 0.412E-02 0.253E-02
-.160E+03 0.923E+02 -.540E+02 0.161E+03 -.943E+02 0.545E+02 -.178E+01 0.203E+01 -.537E+00 -.189E-02 0.233E-02 -.468E-03
-.826E+02 -.109E+03 -.142E+00 0.869E+02 0.110E+03 -.537E+01 -.423E+01 -.550E+00 0.544E+01 0.169E-02 0.407E-02 0.615E-02
0.668E+02 -.216E+03 0.730E+02 -.680E+02 0.217E+03 -.734E+02 0.121E+01 -.103E+01 0.402E+00 0.303E-02 0.166E-02 0.344E-02
-.223E+02 -.182E+03 0.185E+03 0.225E+02 0.182E+03 -.185E+03 -.162E+00 -.722E+00 0.904E+00 0.184E-03 -.840E-03 0.133E-03
-.171E+03 -.535E+02 0.191E+03 0.171E+03 0.534E+02 -.192E+03 -.557E+00 0.357E-01 0.947E+00 -.305E-04 -.120E-02 -.104E-02
-.237E+03 0.642E+02 0.576E+02 0.238E+03 -.645E+02 -.582E+02 -.104E+01 0.438E+00 0.386E+00 -.160E-02 0.919E-03 -.651E-03
-.190E+03 0.573E+02 -.736E+02 0.191E+03 -.581E+02 0.743E+02 -.889E+00 0.763E+00 -.822E+00 -.881E-03 0.381E-02 0.104E-02
0.208E+03 0.284E+03 -.250E+02 -.209E+03 -.285E+03 0.251E+02 0.130E+01 0.169E+01 -.169E+00 -.797E-02 -.117E-01 0.147E-02
-.308E+02 -.538E+02 0.517E+01 0.321E+02 0.556E+02 -.581E+01 -.127E+01 -.172E+01 0.667E+00 -.941E-02 -.108E-01 -.122E-02
-.236E+02 -.304E+03 -.252E+03 0.178E+02 0.336E+03 0.282E+03 0.569E+01 -.316E+02 -.292E+02 0.161E-01 0.138E-01 0.209E-01
0.466E+03 0.147E+02 0.178E+03 -.516E+03 -.618E+01 -.201E+03 0.505E+02 -.836E+01 0.229E+02 0.121E-01 -.239E-01 0.656E-02
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0.345E+03 -.307E+03 0.219E+03 -.376E+03 0.348E+03 -.242E+03 0.304E+02 -.412E+02 0.228E+02 -.323E-02 0.753E-02 0.317E-02
-.403E+03 0.224E+03 -.211E+03 0.453E+03 -.239E+03 0.232E+03 -.494E+02 0.151E+02 -.210E+02 0.336E-02 -.185E-03 -.318E-02
-.677E+02 0.618E+02 -.449E+02 0.722E+02 -.648E+02 0.475E+02 -.433E+01 0.316E+01 -.260E+01 -.363E-03 -.514E-03 -.757E-04
0.817E+02 -.407E+02 0.464E+02 -.862E+02 0.437E+02 -.492E+02 0.448E+01 -.284E+01 0.273E+01 -.353E-03 -.465E-03 -.329E-03
0.771E+02 -.540E+02 0.187E+02 -.830E+02 0.546E+02 -.202E+02 0.574E+01 -.793E+00 0.163E+01 -.458E-03 0.480E-03 -.116E-02
0.527E+02 -.891E+02 0.725E+01 -.550E+02 0.943E+02 -.815E+01 0.216E+01 -.528E+01 0.808E+00 0.527E-03 0.116E-02 0.871E-03
-.877E+02 0.236E+02 -.372E+02 0.934E+02 -.243E+02 0.384E+02 -.564E+01 0.519E+00 -.129E+01 0.929E-03 0.157E-02 0.252E-03
-.735E+02 0.554E+02 -.181E+02 0.761E+02 -.609E+02 0.192E+02 -.269E+01 0.531E+01 -.106E+01 0.973E-03 -.424E-03 0.932E-04
0.544E+02 -.785E+02 0.119E+02 -.592E+02 0.819E+02 -.114E+02 0.467E+01 -.342E+01 -.501E+00 0.259E-03 0.787E-03 0.182E-03
0.748E+01 -.653E+02 0.700E+02 -.867E+01 0.690E+02 -.741E+02 0.123E+01 -.372E+01 0.420E+01 -.367E-04 -.246E-03 -.267E-03
-.843E+02 0.414E+02 0.137E+02 0.889E+02 -.448E+02 -.141E+02 -.460E+01 0.342E+01 0.379E+00 0.585E-05 -.287E-03 -.112E-03
-.615E+02 0.408E+02 -.540E+02 0.628E+02 -.446E+02 0.584E+02 -.135E+01 0.369E+01 -.430E+01 -.238E-03 -.167E-04 0.600E-03
0.751E+02 0.103E+03 -.101E+02 -.800E+02 -.109E+03 0.108E+02 0.454E+01 0.623E+01 -.647E+00 0.171E-03 0.342E-03 0.224E-04
-.591E+02 -.119E+02 0.739E+02 0.624E+02 0.122E+02 -.784E+02 -.334E+01 -.289E+00 0.459E+01 -.361E-03 -.269E-03 0.402E-03
-----------------------------------------------------------------------------------------------
-.615E+01 0.182E+02 0.171E+02 0.327E-12 0.508E-12 -.995E-13 0.618E+01 -.182E+02 -.172E+02 -.187E-01 -.388E-02 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.23242 5.51327 0.25098 -0.027759 0.284752 -0.111710
20.41763 6.44504 0.37758 0.029111 0.101314 -0.021503
21.45923 5.73830 1.01580 0.101875 0.053123 0.018810
20.97081 4.34613 1.32437 0.244662 0.015165 0.100754
22.70380 6.31674 1.28488 -0.273730 0.203527 -0.194105
22.83380 7.66041 0.89918 0.038518 -0.060256 0.001193
21.79710 8.37272 0.28364 0.001661 0.040328 -0.024808
20.55590 7.78338 39.98393 0.295418 -0.227448 0.214884
22.27567 9.78329 0.05517 0.096001 -0.114752 0.076591
24.01827 8.57073 1.04307 -0.127094 0.028172 -0.026228
24.45936 11.04575 0.56980 0.136416 0.222353 -0.002398
23.92972 12.34161 0.34501 0.060322 -0.036153 -0.002401
24.74293 13.48202 0.40480 0.096579 -0.093658 -0.026178
26.11579 13.38345 0.64721 -0.173451 -0.273072 -0.015690
26.64798 12.11378 0.89072 -0.138372 0.034608 -0.027510
25.84599 10.96785 0.84815 -0.086928 0.047718 -0.062531
27.81475 14.68605 39.61284 0.006249 -0.027077 -0.065173
27.55323 15.64227 38.62659 0.073034 -0.132022 0.003930
28.40711 15.74472 37.52564 0.061027 -0.076720 0.008479
29.52642 14.91209 37.41907 0.058359 0.001056 -0.075547
29.81635 14.00513 38.44366 -0.063120 0.116750 -0.126054
28.97084 13.90243 39.54988 -0.032003 0.044475 -0.084614
19.66262 4.33066 0.84774 0.022184 -0.040015 -0.003289
23.62805 9.85555 0.54009 0.022138 0.064087 0.028234
26.88633 14.54846 0.65483 -0.080727 -0.097346 0.041212
18.12494 5.68531 39.75517 0.377936 0.177576 0.117792
21.53536 3.40285 1.86810 -0.054683 0.425129 -0.161615
21.63395 10.69649 39.56350 0.032235 -0.014916 -0.026501
25.10837 8.26484 1.49956 -0.038037 0.019731 0.013735
23.49751 5.74346 1.76078 0.132283 0.072062 0.047600
19.74112 8.30559 39.48726 -0.014430 0.178448 -0.029875
22.89228 12.48865 0.06428 -0.158211 -0.155852 0.132060
24.32348 14.47783 0.24563 -0.114507 -0.091359 -0.084511
27.70493 12.01598 1.12582 0.036256 -0.135393 0.001286
26.33293 10.01719 1.03120 -0.116093 -0.158374 0.050020
26.67693 16.28072 38.71645 -0.130851 -0.001206 0.013176
28.17385 16.45407 36.72853 0.037639 0.036086 0.043048
30.69181 13.35608 38.37446 0.025948 0.053826 0.022595
29.21075 13.21081 0.35044 0.003364 -0.095522 0.110945
19.07123 3.51975 0.93081 -0.303419 -0.403415 0.005713
30.17084 14.96886 36.53519 -0.055797 0.014272 0.120185
-----------------------------------------------------------------------------------
total drift: 0.004855 0.014236 -0.019234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.2124495204 eV
energy without entropy= -292.2245492201 energy(sigma->0) = -292.21648275
d Force = 0.1738285E-03[ 0.490E-05, 0.343E-03] d Energy = 0.1792729E-03-0.544E-05
d Force =-0.1298388E+01[-0.130E+01,-0.130E+01] d Ewald =-0.1298388E+01-0.993E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1673858E-01 (-0.6821217E+00)
number of electron 140.0000055 magnetization
augmentation part 5.9090270 magnetization
free energy = -0.292229194025E+03 energy without entropy= -0.292241260486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1057998E-01 (-0.1523675E-01)
number of electron 140.0000055 magnetization
augmentation part 5.9058719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
0.9382
free energy = -0.292239774007E+03 energy without entropy= -0.292251756884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.4748811E-03 (-0.4284456E-03)
number of electron 140.0000055 magnetization
augmentation part 5.9078110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
0.9699 2.0833
free energy = -0.292239299126E+03 energy without entropy= -0.292251320156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7065225E-03 (-0.3557606E-03)
number of electron 140.0000055 magnetization
augmentation part 5.9090828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
2.2767 0.9104 0.9104
free energy = -0.292240005648E+03 energy without entropy= -0.292252057147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2777252E-04 (-0.6823555E-04)
number of electron 140.0000055 magnetization
augmentation part 5.9083419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
2.4512 1.0445 1.0445 0.8000
free energy = -0.292239977876E+03 energy without entropy= -0.292252002812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5610160E-05 (-0.1998448E-04)
number of electron 140.0000055 magnetization
augmentation part 5.9078207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.3808 0.9820 0.9820 1.1081 1.1081
free energy = -0.292239983486E+03 energy without entropy= -0.292252003383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4290425E-05 (-0.2304041E-05)
number of electron 140.0000055 magnetization
augmentation part 5.9078207 magnetization
free energy = -0.292239987776E+03 energy without entropy= -0.292252015747E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.4024 2 -60.4971 3 -60.4823 4 -62.3830 5 -60.3762
6 -60.5140 7 -60.5359 8 -60.4020 9 -62.4336 10 -62.4043
11 -60.5102 12 -59.2574 13 -59.1674 14 -60.4967 15 -59.1903
16 -59.2350 17 -60.4028 18 -59.0120 19 -59.0389 20 -58.9410
21 -59.0511 22 -59.0538 23 -75.6673 24 -75.8901 25 -81.5139
26 -80.9772 27 -80.9610 28 -81.0805 29 -81.0562 30 -43.1937
31 -43.2197 32 -42.3127 33 -42.4001 34 -42.5462 35 -42.3081
36 -42.3554 37 -42.2691 38 -42.2959 39 -42.5237 40 -45.5054
41 -42.1730
E-fermi : -5.7458 XC(G=0): -0.1262 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4121 2.00000
2 -27.3990 2.00000
3 -26.9909 2.00000
4 -26.8857 2.00000
5 -26.8651 2.00000
6 -24.6475 2.00000
7 -24.5919 2.00000
8 -22.7953 2.00000
9 -21.7302 2.00000
10 -21.3744 2.00000
11 -20.6583 2.00000
12 -20.0817 2.00000
13 -19.2374 2.00000
14 -18.8985 2.00000
15 -18.7118 2.00000
16 -18.4725 2.00000
17 -17.6438 2.00000
18 -17.6298 2.00000
19 -16.7987 2.00000
20 -16.0985 2.00000
21 -15.9456 2.00000
22 -15.3545 2.00000
23 -15.2443 2.00000
24 -15.0843 2.00000
25 -14.9663 2.00000
26 -14.4307 2.00000
27 -13.7725 2.00000
28 -13.6445 2.00000
29 -13.2902 2.00000
30 -12.8626 2.00000
31 -12.4486 2.00000
32 -12.3749 2.00000
33 -12.2073 2.00000
34 -11.9906 2.00000
35 -11.8905 2.00000
36 -11.8631 2.00000
37 -11.8287 2.00000
38 -11.5274 2.00000
39 -11.3826 2.00000
40 -11.2084 2.00000
41 -11.1758 2.00000
42 -11.0450 2.00000
43 -10.9571 2.00000
44 -10.7976 2.00000
45 -10.7047 2.00000
46 -10.5334 2.00000
47 -10.4793 2.00000
48 -10.3641 2.00000
49 -10.3257 2.00000
50 -10.2192 2.00000
51 -10.1399 2.00000
52 -9.8588 2.00000
53 -9.4521 2.00000
54 -9.1187 2.00000
55 -9.0296 2.00000
56 -8.8087 2.00000
57 -8.5230 2.00000
58 -8.0755 2.00000
59 -7.8735 2.00000
60 -7.7679 2.00000
61 -7.6296 2.00000
62 -7.4157 2.00000
63 -7.2548 2.00000
64 -7.1469 2.00000
65 -6.7842 2.00000
66 -6.7214 2.00000
67 -6.6503 2.00000
68 -6.5381 2.00000
69 -6.2788 2.00107
70 -5.9136 1.99893
71 -4.2851 -0.00000
72 -3.2894 -0.00000
73 -2.9777 -0.00000
74 -1.7408 -0.00000
75 -1.6083 -0.00000
76 -1.3384 -0.00000
77 -1.3156 -0.00000
78 -0.8118 -0.00000
79 -0.5948 -0.00000
80 -0.4478 -0.00000
81 -0.2442 0.00000
82 -0.2192 0.00000
83 -0.1799 0.00000
84 -0.1488 0.00000
85 -0.0724 0.00000
86 -0.0430 0.00000
87 0.0065 0.00000
88 0.0114 0.00000
89 0.0639 0.00000
90 0.0809 0.00000
91 0.0969 0.00000
92 0.1072 0.00000
93 0.1141 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.920 -0.004 0.001 -0.002 0.012 -0.001 0.008
13.920 18.519 -0.005 0.001 -0.003 0.016 -0.001 0.011
-0.004 -0.005 -4.572 0.002 0.005 8.949 -0.003 -0.010
0.001 0.001 0.002 -4.575 -0.007 -0.003 8.956 0.010
-0.002 -0.003 0.005 -0.007 -4.583 -0.010 0.010 8.967
0.012 0.016 8.949 -0.003 -0.010 -19.668 0.004 0.018
-0.001 -0.001 -0.003 8.956 0.010 0.004 -19.683 -0.014
0.008 0.011 -0.010 0.010 8.967 0.018 -0.014 -19.696
total augmentation occupancy for first ion, spin component: 1
8.998 -4.288 -0.148 -0.168 -0.567 -0.026 -0.040 -0.127
-4.288 2.198 0.143 0.093 0.371 0.017 0.025 0.081
-0.148 0.143 1.582 -0.163 0.015 0.146 -0.029 -0.009
-0.168 0.093 -0.163 1.290 0.297 -0.029 0.105 0.051
-0.567 0.371 0.015 0.297 1.893 -0.008 0.050 0.196
-0.026 0.017 0.146 -0.029 -0.008 0.015 -0.004 -0.002
-0.040 0.025 -0.029 0.105 0.050 -0.004 0.010 0.008
-0.127 0.081 -0.009 0.051 0.196 -0.002 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10221.12695 11792.20190 51.06792 4702.70050 -3366.13976 706.04633
Hartree 11154.13058 12807.39890 3037.92834 4569.76276 -2527.63477 266.37824
E(xc) -554.66136 -555.44242 -563.76826 -0.59873 -3.89907 2.37410
Local -22877.55322-26137.94298 -4740.22768 -9311.62503 5823.36102 -929.32435
n-local -260.68498 -258.51614 -246.07421 4.38175 6.62711 -7.47235
augment 27.65057 29.41818 27.32626 1.71317 0.33644 0.16301
Kinetic 2278.63062 2309.10679 2424.46832 30.78053 67.19890 -38.50230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9609737 -12.3759063 -7.8794507 -2.8850510 -0.1501218 -0.3373119
in kB -0.2493632 -0.3098187 -0.1972543 -0.0722244 -0.0037582 -0.0084443
external PRESSURE = -0.2521454 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 0.336E+02 0.308E+02 -.107E+03 -.297E+02 -.313E+02 -.234E+01 -.365E+01 0.414E+00 -.273E-02 -.168E-02 -.738E-03
0.121E+03 -.258E+01 0.517E+02 -.121E+03 0.345E+01 -.522E+02 0.372E+00 -.980E+00 0.524E+00 -.725E-03 -.880E-03 0.210E-03
-.427E+02 0.109E+03 -.500E+02 0.436E+02 -.109E+03 0.504E+02 -.105E+01 0.129E-01 -.418E+00 -.127E-02 -.443E-03 -.384E-03
-.275E+01 0.112E+03 -.393E+02 0.574E+01 -.109E+03 0.392E+02 -.275E+01 -.336E+01 0.193E+00 -.143E-02 -.200E-02 -.245E-03
-.143E+03 0.160E+03 -.104E+03 0.145E+03 -.161E+03 0.106E+03 -.242E+01 0.165E+01 -.139E+01 -.304E-02 0.156E-02 -.156E-02
-.528E+02 0.976E+02 -.502E+02 0.530E+02 -.985E+02 0.505E+02 -.281E+00 0.109E+01 -.501E+00 0.113E-03 -.558E-04 0.352E-03
0.115E+03 -.196E+02 0.535E+02 -.116E+03 0.195E+02 -.538E+02 0.121E+01 0.948E-01 0.427E+00 -.531E-03 0.265E-03 0.591E-03
0.202E+03 -.776E+02 0.107E+03 -.204E+03 0.792E+02 -.109E+03 0.238E+01 -.163E+01 0.145E+01 0.160E-02 -.235E-02 0.289E-02
0.921E+02 -.632E+01 0.395E+02 -.940E+02 0.239E+01 -.392E+02 0.188E+01 0.389E+01 -.309E+00 0.263E-03 0.138E-02 0.114E-02
-.330E+02 0.812E+02 -.400E+02 0.299E+02 -.842E+02 0.400E+02 0.308E+01 0.300E+01 0.571E-01 0.305E-03 0.154E-02 0.762E-03
-.150E+02 -.413E+02 -.841E+01 0.188E+02 0.467E+02 0.847E+01 -.375E+01 -.532E+01 -.996E-01 -.292E-03 0.289E-03 0.200E-02
0.157E+03 -.143E+03 0.189E+02 -.159E+03 0.144E+03 -.192E+02 0.248E+01 -.990E+00 0.302E+00 0.442E-03 -.232E-02 0.306E-02
0.137E+03 -.205E+03 0.255E+01 -.138E+03 0.206E+03 -.306E+01 0.812E+00 -.132E+01 0.479E+00 -.125E-02 -.727E-02 -.377E-03
0.156E+01 -.603E+02 -.669E+02 -.526E+01 0.549E+02 0.664E+02 0.364E+01 0.539E+01 0.432E+00 -.566E-02 -.996E-02 -.161E-02
-.189E+03 0.495E+02 -.907E+02 0.191E+03 -.499E+02 0.913E+02 -.128E+01 0.427E+00 -.521E+00 -.591E-02 -.344E-02 -.622E-03
-.161E+03 0.926E+02 -.537E+02 0.163E+03 -.946E+02 0.542E+02 -.174E+01 0.210E+01 -.497E+00 -.252E-02 0.791E-03 0.574E-03
-.825E+02 -.108E+03 -.679E+00 0.866E+02 0.109E+03 -.470E+01 -.428E+01 -.564E+00 0.542E+01 0.171E-02 -.255E-02 -.525E-02
0.672E+02 -.216E+03 0.732E+02 -.683E+02 0.217E+03 -.736E+02 0.120E+01 -.978E+00 0.378E+00 0.812E-05 -.234E-02 -.163E-02
-.226E+02 -.182E+03 0.184E+03 0.228E+02 0.183E+03 -.185E+03 -.133E+00 -.742E+00 0.878E+00 0.793E-04 0.608E-04 0.184E-03
-.171E+03 -.540E+02 0.191E+03 0.171E+03 0.540E+02 -.192E+03 -.566E+00 0.359E-01 0.934E+00 0.609E-03 0.180E-03 0.384E-03
-.237E+03 0.638E+02 0.575E+02 0.238E+03 -.641E+02 -.581E+02 -.102E+01 0.429E+00 0.367E+00 0.315E-03 -.211E-03 0.744E-03
-.190E+03 0.578E+02 -.740E+02 0.191E+03 -.585E+02 0.748E+02 -.880E+00 0.761E+00 -.805E+00 -.152E-03 -.128E-02 -.824E-03
0.209E+03 0.285E+03 -.245E+02 -.211E+03 -.287E+03 0.247E+02 0.134E+01 0.172E+01 -.164E+00 0.162E-02 0.266E-02 -.239E-02
-.291E+02 -.519E+02 0.488E+01 0.302E+02 0.534E+02 -.555E+01 -.132E+01 -.178E+01 0.697E+00 0.365E-02 0.641E-02 0.232E-02
-.221E+02 -.303E+03 -.251E+03 0.158E+02 0.334E+03 0.280E+03 0.616E+01 -.315E+02 -.289E+02 -.715E-02 -.714E-02 -.609E-02
0.468E+03 0.138E+02 0.178E+03 -.519E+03 -.501E+01 -.201E+03 0.507E+02 -.865E+01 0.229E+02 0.327E-02 0.112E-02 0.361E-02
-.149E+03 0.430E+03 -.207E+03 0.176E+03 -.473E+03 0.232E+03 -.265E+02 0.428E+02 -.250E+02 -.305E-02 0.445E-02 -.183E-02
0.346E+03 -.306E+03 0.220E+03 -.376E+03 0.347E+03 -.243E+03 0.305E+02 -.409E+02 0.229E+02 0.458E-03 0.199E-02 -.345E-03
-.403E+03 0.225E+03 -.212E+03 0.452E+03 -.240E+03 0.233E+03 -.492E+02 0.153E+02 -.211E+02 0.561E-03 0.310E-02 0.289E-02
-.676E+02 0.617E+02 -.449E+02 0.719E+02 -.646E+02 0.475E+02 -.428E+01 0.310E+01 -.258E+01 -.184E-03 -.411E-04 -.500E-04
0.817E+02 -.408E+02 0.462E+02 -.860E+02 0.437E+02 -.489E+02 0.443E+01 -.282E+01 0.269E+01 -.204E-03 -.163E-03 0.264E-03
0.774E+02 -.543E+02 0.178E+02 -.832E+02 0.550E+02 -.193E+02 0.574E+01 -.804E+00 0.157E+01 0.184E-03 -.211E-03 0.685E-03
0.526E+02 -.891E+02 0.746E+01 -.548E+02 0.943E+02 -.835E+01 0.214E+01 -.526E+01 0.815E+00 -.737E-03 -.786E-03 -.163E-04
-.877E+02 0.235E+02 -.373E+02 0.933E+02 -.241E+02 0.386E+02 -.560E+01 0.520E+00 -.130E+01 -.530E-03 -.752E-03 0.239E-03
-.738E+02 0.553E+02 -.184E+02 0.763E+02 -.608E+02 0.195E+02 -.268E+01 0.531E+01 -.109E+01 -.366E-03 0.493E-03 0.105E-03
0.544E+02 -.785E+02 0.118E+02 -.591E+02 0.819E+02 -.112E+02 0.465E+01 -.340E+01 -.515E+00 -.295E-03 0.633E-04 -.362E-03
0.736E+01 -.655E+02 0.698E+02 -.854E+01 0.692E+02 -.739E+02 0.121E+01 -.372E+01 0.418E+01 0.228E-04 0.284E-03 -.337E-03
-.844E+02 0.412E+02 0.136E+02 0.890E+02 -.446E+02 -.140E+02 -.460E+01 0.340E+01 0.376E+00 0.336E-03 -.237E-03 0.109E-03
-.615E+02 0.405E+02 -.543E+02 0.628E+02 -.442E+02 0.587E+02 -.135E+01 0.365E+01 -.431E+01 0.196E-03 -.441E-03 0.181E-03
0.748E+02 0.102E+03 -.981E+01 -.794E+02 -.108E+03 0.104E+02 0.444E+01 0.609E+01 -.611E+00 -.919E-03 -.102E-02 -.231E-03
-.590E+02 -.119E+02 0.739E+02 0.623E+02 0.122E+02 -.783E+02 -.332E+01 -.289E+00 0.458E+01 0.324E-03 0.598E-04 -.298E-03
-----------------------------------------------------------------------------------------------
-.695E+01 0.178E+02 0.171E+02 -.497E-13 0.711E-13 0.213E-12 0.698E+01 -.178E+02 -.171E+02 -.229E-01 -.209E-01 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.23858 5.52088 0.25124 0.149613 0.292796 -0.043703
20.42234 6.45241 0.37625 0.122378 -0.112556 0.101801
21.46527 5.74289 1.01644 -0.112181 0.123076 -0.094546
20.97341 4.35324 1.32330 0.239564 0.151834 0.042725
22.70606 6.32169 1.28347 -0.020422 0.049636 -0.041556
22.83809 7.66202 0.89911 -0.088662 0.172523 -0.121500
21.79911 8.37664 0.28201 0.228006 -0.015028 0.096660
20.56031 7.78701 39.98605 0.105352 -0.024069 0.057223
22.27889 9.78533 0.05598 0.053115 -0.045643 0.021237
24.01954 8.57467 1.04326 -0.045487 -0.003473 0.015985
24.45841 11.04572 0.57215 0.065713 0.120524 -0.036528
23.92332 12.33391 0.34649 0.038173 0.138215 -0.011438
24.73786 13.47199 0.40027 0.041899 0.004821 -0.032273
26.10927 13.36977 0.64222 -0.060549 -0.032602 -0.046965
26.64247 12.10368 0.88828 0.027252 0.026976 0.012688
25.84025 10.96013 0.84681 0.058884 0.070926 -0.016880
27.81332 14.68004 39.60875 -0.099036 -0.059641 0.036203
27.55156 15.63710 38.62639 0.004811 -0.025468 -0.037984
28.40565 15.74565 37.52755 0.129393 -0.100741 -0.038484
29.52676 14.91329 37.42025 0.034656 0.026811 -0.103728
29.81600 14.00578 38.44459 -0.015581 0.109060 -0.166906
28.96986 13.89980 39.54895 0.001462 0.000085 -0.031179
19.66752 4.33761 0.84606 -0.219130 -0.322664 0.011903
23.63277 9.86245 0.54146 -0.211386 -0.251984 0.035128
26.87907 14.54143 0.64661 -0.109190 -0.212123 0.051890
18.13479 5.69709 39.75793 0.112066 0.192724 0.003347
21.53823 3.41422 1.86659 0.056759 0.204866 -0.043808
21.63362 10.69514 39.56056 0.075186 -0.027755 0.002137
25.10842 8.26463 1.50225 -0.067292 0.050279 -0.006002
23.50400 5.74857 1.76288 0.022072 0.139036 -0.017301
19.74241 8.31311 39.48919 0.084205 0.105071 0.032056
22.88291 12.48224 0.07508 -0.125923 -0.177915 0.124195
24.31922 14.46974 0.23911 -0.079917 -0.140562 -0.069863
27.70087 12.00513 1.12803 -0.039736 -0.112874 -0.027762
26.32577 10.00977 1.03467 -0.131614 -0.161887 0.036432
26.67402 16.27611 38.71916 -0.092436 -0.036856 0.005754
28.17437 16.45777 36.73177 0.033758 0.025802 0.055826
30.69339 13.35901 38.37585 0.022340 0.055687 0.023321
29.21235 13.21146 0.35306 -0.010689 -0.083014 0.076724
19.07134 3.52068 0.92717 -0.101926 -0.129189 -0.017438
30.17094 14.97048 36.53456 -0.075501 0.015298 0.162606
-----------------------------------------------------------------------------------
total drift: 0.003735 -0.001666 -0.019653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.2399877761 eV
energy without entropy= -292.2520157470 energy(sigma->0) = -292.24399710
d Force = 0.2752400E-01[ 0.170E-01, 0.380E-01] d Energy = 0.2753826E-01-0.143E-04
d Force =-0.2758033E+02[-0.276E+02,-0.275E+02] d Ewald =-0.2758028E+02-0.493E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027538 1 .order -0.027524 -0.038042 -0.017006
(g-gl).g = 0.892E-01 g.g = 0.900E-01 gl.gl = 0.110E+00
g(Force) = 0.900E-01 g(Stress)= 0.000E+00 ortho = 0.130E-03
gamma = 0.81163
trial = 0.42228
opt step = 0.76365 (harmonic = 0.76365) maximal distance =0.02131324
next E = -292.246847 (d E = -0.03440)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3883222E-03 (-0.4464978E+00)
number of electron 140.0000083 magnetization
augmentation part 5.9119978 magnetization
free energy = -0.292239595163E+03 energy without entropy= -0.292251596116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.7024246E-02 (-0.1004065E-01)
number of electron 140.0000083 magnetization
augmentation part 5.9093165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
0.9300
free energy = -0.292246619409E+03 energy without entropy= -0.292258557174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3563719E-03 (-0.2807571E-03)
number of electron 140.0000083 magnetization
augmentation part 5.9109662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
0.9669 2.0865
free energy = -0.292246263037E+03 energy without entropy= -0.292258230784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4557097E-03 (-0.2392277E-03)
number of electron 140.0000082 magnetization
augmentation part 5.9120581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
2.2726 0.9046 0.9046
free energy = -0.292246718747E+03 energy without entropy= -0.292258711510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1709040E-04 (-0.4619733E-04)
number of electron 140.0000083 magnetization
augmentation part 5.9114358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
2.4513 1.0466 1.0466 0.7997
free energy = -0.292246701657E+03 energy without entropy= -0.292258674101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8494875E-05 (-0.1397390E-04)
number of electron 140.0000083 magnetization
augmentation part 5.9109920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
2.3762 0.9829 0.9829 1.1065 1.1065
free energy = -0.292246710152E+03 energy without entropy= -0.292258678317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7762790E-05 (-0.1509137E-05)
number of electron 140.0000083 magnetization
augmentation part 5.9109920 magnetization
free energy = -0.292246717914E+03 energy without entropy= -0.292258692227E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3985 2 -60.4870 3 -60.4740 4 -62.3780 5 -60.3697
6 -60.5090 7 -60.5309 8 -60.3946 9 -62.4318 10 -62.4022
11 -60.5010 12 -59.2502 13 -59.1647 14 -60.4871 15 -59.1913
16 -59.2255 17 -60.3898 18 -59.0029 19 -59.0335 20 -58.9366
21 -59.0452 22 -59.0483 23 -75.6660 24 -75.8936 25 -81.4853
26 -80.9846 27 -80.9622 28 -81.0766 29 -81.0516 30 -43.1535
31 -43.1822 32 -42.3163 33 -42.3857 34 -42.5295 35 -42.3132
36 -42.3364 37 -42.2619 38 -42.2882 39 -42.5118 40 -45.4449
41 -42.1601
E-fermi : -5.7348 XC(G=0): -0.1283 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4339 2.00000
2 -27.4006 2.00000
3 -26.9805 2.00000
4 -26.9243 2.00000
5 -26.8139 2.00000
6 -24.6586 2.00000
7 -24.6014 2.00000
8 -22.8092 2.00000
9 -21.7502 2.00000
10 -21.3777 2.00000
11 -20.6595 2.00000
12 -20.0960 2.00000
13 -19.2397 2.00000
14 -18.9136 2.00000
15 -18.7119 2.00000
16 -18.4687 2.00000
17 -17.6382 2.00000
18 -17.6276 2.00000
19 -16.7952 2.00000
20 -16.0970 2.00000
21 -15.9626 2.00000
22 -15.3487 2.00000
23 -15.2207 2.00000
24 -15.0806 2.00000
25 -14.9572 2.00000
26 -14.4315 2.00000
27 -13.7792 2.00000
28 -13.6364 2.00000
29 -13.3004 2.00000
30 -12.8519 2.00000
31 -12.4547 2.00000
32 -12.3610 2.00000
33 -12.2176 2.00000
34 -11.9885 2.00000
35 -11.8769 2.00000
36 -11.8611 2.00000
37 -11.8344 2.00000
38 -11.5302 2.00000
39 -11.3686 2.00000
40 -11.2166 2.00000
41 -11.1707 2.00000
42 -11.0455 2.00000
43 -10.9510 2.00000
44 -10.7874 2.00000
45 -10.7134 2.00000
46 -10.5309 2.00000
47 -10.4801 2.00000
48 -10.3813 2.00000
49 -10.3299 2.00000
50 -10.2178 2.00000
51 -10.1432 2.00000
52 -9.8312 2.00000
53 -9.4650 2.00000
54 -9.1174 2.00000
55 -9.0313 2.00000
56 -8.7982 2.00000
57 -8.5250 2.00000
58 -8.0785 2.00000
59 -7.8720 2.00000
60 -7.7809 2.00000
61 -7.6244 2.00000
62 -7.4121 2.00000
63 -7.2434 2.00000
64 -7.1412 2.00000
65 -6.7828 2.00000
66 -6.7256 2.00000
67 -6.6518 2.00000
68 -6.5379 2.00000
69 -6.2739 2.00093
70 -5.9028 1.99907
71 -4.2847 -0.00000
72 -3.2746 -0.00000
73 -2.9669 -0.00000
74 -1.7358 -0.00000
75 -1.5917 -0.00000
76 -1.3338 -0.00000
77 -1.3074 -0.00000
78 -0.8134 -0.00000
79 -0.5958 -0.00000
80 -0.4576 -0.00000
81 -0.2432 0.00000
82 -0.2173 0.00000
83 -0.1653 0.00000
84 -0.1449 0.00000
85 -0.0705 0.00000
86 -0.0436 0.00000
87 0.0053 0.00000
88 0.0131 0.00000
89 0.0619 0.00000
90 0.0777 0.00000
91 0.0951 0.00000
92 0.1055 0.00000
93 0.1127 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.463 13.921 -0.004 0.001 -0.002 0.012 -0.001 0.009
13.921 18.519 -0.005 0.001 -0.003 0.015 -0.001 0.012
-0.004 -0.005 -4.572 0.002 0.005 8.948 -0.003 -0.010
0.001 0.001 0.002 -4.574 -0.007 -0.003 8.954 0.010
-0.002 -0.003 0.005 -0.007 -4.583 -0.010 0.010 8.966
0.012 0.015 8.948 -0.003 -0.010 -19.665 0.004 0.019
-0.001 -0.001 -0.003 8.954 0.010 0.004 -19.681 -0.014
0.009 0.012 -0.010 0.010 8.966 0.019 -0.014 -19.693
total augmentation occupancy for first ion, spin component: 1
9.061 -4.325 -0.142 -0.175 -0.582 -0.025 -0.041 -0.129
-4.325 2.219 0.139 0.098 0.380 0.017 0.026 0.082
-0.142 0.139 1.586 -0.164 0.013 0.146 -0.029 -0.009
-0.175 0.098 -0.164 1.293 0.298 -0.029 0.105 0.051
-0.582 0.380 0.013 0.298 1.901 -0.009 0.051 0.198
-0.025 0.017 0.146 -0.029 -0.009 0.015 -0.004 -0.002
-0.041 0.026 -0.029 0.105 0.051 -0.004 0.010 0.008
-0.129 0.082 -0.009 0.051 0.198 -0.002 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10234.96030 11804.24061 47.54923 4708.47877 -3374.83129 707.65384
Hartree 11166.15661 12817.64108 3038.12917 4574.09703 -2533.91393 267.42500
E(xc) -554.74896 -555.53537 -563.87469 -0.59667 -3.90989 2.37511
Local -22903.13647-26159.93744 -4737.23758 -9321.74578 5838.03391 -931.90670
n-local -260.77107 -258.56698 -246.13396 4.37416 6.63813 -7.50383
augment 27.62549 29.40093 27.31345 1.73114 0.34289 0.16064
Kinetic 2279.12522 2309.87967 2425.10216 31.09722 67.38811 -38.41362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3890287 -11.4776353 -7.7523504 -2.5641432 -0.2520656 -0.2095701
in kB -0.2350451 -0.2873314 -0.1940725 -0.0641908 -0.0063102 -0.0052464
external PRESSURE = -0.2388163 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 0.345E+02 0.305E+02 -.106E+03 -.306E+02 -.309E+02 -.235E+01 -.362E+01 0.399E+00 -.278E-02 -.185E-02 -.722E-03
0.121E+03 -.189E+01 0.517E+02 -.121E+03 0.262E+01 -.521E+02 0.400E+00 -.102E+01 0.569E+00 -.912E-03 -.109E-02 0.204E-03
-.423E+02 0.109E+03 -.500E+02 0.431E+02 -.109E+03 0.503E+02 -.110E+01 0.626E-01 -.463E+00 -.134E-02 -.733E-03 -.297E-03
-.193E+01 0.112E+03 -.391E+02 0.488E+01 -.109E+03 0.389E+02 -.272E+01 -.333E+01 0.195E+00 -.147E-02 -.222E-02 -.198E-03
-.143E+03 0.160E+03 -.104E+03 0.146E+03 -.162E+03 0.106E+03 -.233E+01 0.161E+01 -.134E+01 -.272E-02 0.116E-02 -.126E-02
-.530E+02 0.973E+02 -.497E+02 0.531E+02 -.981E+02 0.500E+02 -.307E+00 0.116E+01 -.535E+00 -.597E-04 -.434E-04 0.388E-03
0.115E+03 -.195E+02 0.537E+02 -.116E+03 0.194E+02 -.540E+02 0.128E+01 0.892E-01 0.472E+00 -.475E-03 0.132E-03 0.701E-03
0.202E+03 -.781E+02 0.107E+03 -.205E+03 0.798E+02 -.109E+03 0.234E+01 -.156E+01 0.138E+01 0.119E-02 -.220E-02 0.253E-02
0.917E+02 -.674E+01 0.391E+02 -.935E+02 0.284E+01 -.388E+02 0.184E+01 0.390E+01 -.342E+00 0.243E-03 0.114E-02 0.122E-02
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-.156E+02 -.425E+02 -.911E+01 0.194E+02 0.479E+02 0.918E+01 -.379E+01 -.540E+01 -.133E+00 -.285E-03 0.257E-03 0.189E-02
0.158E+03 -.144E+03 0.188E+02 -.160E+03 0.145E+03 -.191E+02 0.251E+01 -.932E+00 0.313E+00 0.263E-03 -.206E-02 0.280E-02
0.137E+03 -.206E+03 0.331E+01 -.137E+03 0.207E+03 -.383E+01 0.811E+00 -.129E+01 0.482E+00 -.135E-02 -.620E-02 -.146E-04
0.467E-02 -.613E+02 -.663E+02 -.361E+01 0.560E+02 0.658E+02 0.364E+01 0.543E+01 0.401E+00 -.474E-02 -.799E-02 -.919E-03
-.191E+03 0.490E+02 -.906E+02 0.192E+03 -.494E+02 0.911E+02 -.124E+01 0.455E+00 -.518E+00 -.510E-02 -.317E-02 -.226E-03
-.163E+03 0.928E+02 -.535E+02 0.165E+03 -.948E+02 0.540E+02 -.170E+01 0.216E+01 -.462E+00 -.229E-02 0.537E-03 0.664E-03
-.823E+02 -.107E+03 -.112E+01 0.864E+02 0.108E+03 -.416E+01 -.431E+01 -.573E+00 0.540E+01 0.920E-03 -.221E-02 -.365E-02
0.674E+02 -.216E+03 0.733E+02 -.687E+02 0.217E+03 -.737E+02 0.120E+01 -.933E+00 0.359E+00 -.173E-03 -.190E-02 -.132E-02
-.228E+02 -.183E+03 0.184E+03 0.231E+02 0.183E+03 -.185E+03 -.109E+00 -.759E+00 0.854E+00 0.641E-04 0.828E-04 -.465E-05
-.171E+03 -.544E+02 0.191E+03 0.172E+03 0.545E+02 -.192E+03 -.574E+00 0.343E-01 0.921E+00 0.615E-03 0.103E-03 0.162E-03
-.237E+03 0.635E+02 0.575E+02 0.238E+03 -.638E+02 -.580E+02 -.999E+00 0.421E+00 0.352E+00 0.375E-03 -.356E-03 0.618E-03
-.190E+03 0.581E+02 -.744E+02 0.191E+03 -.589E+02 0.752E+02 -.872E+00 0.759E+00 -.792E+00 -.497E-04 -.135E-02 -.466E-03
0.210E+03 0.286E+03 -.242E+02 -.212E+03 -.288E+03 0.244E+02 0.137E+01 0.174E+01 -.159E+00 0.741E-03 0.139E-02 -.206E-02
-.278E+02 -.502E+02 0.465E+01 0.287E+02 0.516E+02 -.534E+01 -.135E+01 -.184E+01 0.721E+00 0.307E-02 0.550E-02 0.218E-02
-.208E+02 -.302E+03 -.249E+03 0.142E+02 0.333E+03 0.278E+03 0.653E+01 -.314E+02 -.287E+02 -.650E-02 -.598E-02 -.407E-02
0.470E+03 0.131E+02 0.179E+03 -.521E+03 -.405E+01 -.202E+03 0.508E+02 -.889E+01 0.229E+02 0.156E-02 -.592E-04 0.267E-02
-.150E+03 0.431E+03 -.208E+03 0.176E+03 -.474E+03 0.233E+03 -.267E+02 0.428E+02 -.251E+02 -.302E-02 0.256E-02 -.149E-02
0.346E+03 -.306E+03 0.221E+03 -.377E+03 0.346E+03 -.244E+03 0.306E+02 -.406E+02 0.230E+02 0.538E-03 0.169E-02 0.320E-03
-.403E+03 0.226E+03 -.212E+03 0.452E+03 -.241E+03 0.234E+03 -.491E+02 0.155E+02 -.212E+02 0.390E-03 0.287E-02 0.248E-02
-.675E+02 0.616E+02 -.450E+02 0.717E+02 -.644E+02 0.474E+02 -.425E+01 0.306E+01 -.256E+01 -.194E-03 -.991E-04 -.264E-04
0.817E+02 -.408E+02 0.461E+02 -.859E+02 0.437E+02 -.486E+02 0.439E+01 -.280E+01 0.265E+01 -.240E-03 -.209E-03 0.250E-03
0.776E+02 -.546E+02 0.172E+02 -.834E+02 0.553E+02 -.186E+02 0.574E+01 -.814E+00 0.152E+01 0.125E-03 -.163E-03 0.643E-03
0.525E+02 -.892E+02 0.763E+01 -.547E+02 0.942E+02 -.851E+01 0.213E+01 -.524E+01 0.821E+00 -.682E-03 -.713E-03 0.596E-04
-.877E+02 0.234E+02 -.374E+02 0.932E+02 -.240E+02 0.387E+02 -.557E+01 0.521E+00 -.131E+01 -.472E-03 -.702E-03 0.283E-03
-.740E+02 0.552E+02 -.186E+02 0.765E+02 -.607E+02 0.197E+02 -.268E+01 0.531E+01 -.111E+01 -.309E-03 0.409E-03 0.127E-03
0.544E+02 -.785E+02 0.116E+02 -.591E+02 0.818E+02 -.111E+02 0.463E+01 -.339E+01 -.526E+00 -.299E-03 0.512E-04 -.278E-03
0.725E+01 -.656E+02 0.696E+02 -.843E+01 0.694E+02 -.737E+02 0.120E+01 -.373E+01 0.417E+01 0.175E-04 0.273E-03 -.344E-03
-.845E+02 0.411E+02 0.136E+02 0.891E+02 -.444E+02 -.139E+02 -.461E+01 0.339E+01 0.374E+00 0.326E-03 -.253E-03 0.960E-04
-.615E+02 0.402E+02 -.545E+02 0.629E+02 -.439E+02 0.588E+02 -.136E+01 0.363E+01 -.431E+01 0.165E-03 -.447E-03 0.241E-03
0.746E+02 0.102E+03 -.955E+01 -.789E+02 -.108E+03 0.101E+02 0.436E+01 0.597E+01 -.583E+00 -.895E-03 -.102E-02 -.226E-03
-.590E+02 -.120E+02 0.738E+02 0.622E+02 0.123E+02 -.782E+02 -.330E+01 -.289E+00 0.457E+01 0.312E-03 0.511E-04 -.308E-03
-----------------------------------------------------------------------------------------------
-.759E+01 0.175E+02 0.171E+02 0.284E-13 0.322E-12 0.426E-13 0.763E+01 -.175E+02 -.171E+02 -.252E-01 -.234E-01 0.342E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.24357 5.52703 0.25144 0.296555 0.303081 0.010564
20.42614 6.45838 0.37518 0.199303 -0.286565 0.203853
21.47016 5.74661 1.01695 -0.288358 0.175068 -0.185961
20.97551 4.35899 1.32242 0.230901 0.268855 -0.007846
22.70788 6.32569 1.28233 0.183413 -0.076777 0.081475
22.84156 7.66333 0.89905 -0.185444 0.360838 -0.217840
21.80073 8.37981 0.28069 0.409904 -0.060174 0.195702
20.56388 7.78994 39.98776 -0.045999 0.143491 -0.071252
22.28150 9.78698 0.05664 0.018437 0.011988 -0.024598
24.02057 8.57786 1.04342 0.020178 -0.030530 0.051090
24.45763 11.04570 0.57405 0.011364 0.042299 -0.062825
23.91814 12.32768 0.34768 0.021679 0.285596 -0.018252
24.73377 13.46387 0.39662 -0.001161 0.085521 -0.039564
26.10399 13.35871 0.63818 0.024609 0.161572 -0.074472
26.63802 12.09552 0.88630 0.160288 0.018303 0.044381
25.83560 10.95389 0.84572 0.184427 0.092598 0.022466
27.81216 14.67518 39.60545 -0.182295 -0.086006 0.118486
27.55022 15.63292 38.62623 -0.048838 0.059975 -0.071578
28.40447 15.74640 37.52910 0.184996 -0.119857 -0.077629
29.52704 14.91426 37.42121 0.015247 0.046019 -0.127370
29.81572 14.00630 38.44535 0.022245 0.103172 -0.199150
28.96907 13.89767 39.54819 0.028252 -0.036564 0.012103
19.67149 4.34323 0.84471 -0.407693 -0.541688 0.022187
23.63660 9.86804 0.54256 -0.408547 -0.517712 0.040055
26.87321 14.53574 0.63996 -0.128638 -0.299782 0.064189
18.14274 5.70662 39.76017 -0.110466 0.203281 -0.092353
21.54056 3.42341 1.86537 0.148944 0.020468 0.055524
21.63335 10.69405 39.55818 0.111270 -0.039875 0.027344
25.10846 8.26446 1.50443 -0.093171 0.075555 -0.023436
23.50925 5.75271 1.76458 -0.065393 0.191482 -0.069109
19.74345 8.31919 39.49075 0.161958 0.046528 0.080704
22.87534 12.47705 0.08381 -0.096904 -0.196186 0.118391
24.31577 14.46321 0.23385 -0.052547 -0.179832 -0.058300
27.69760 11.99635 1.12981 -0.100787 -0.094696 -0.051814
26.31998 10.00377 1.03747 -0.145100 -0.163306 0.024973
26.67166 16.27239 38.72136 -0.061616 -0.065766 -0.000462
28.17479 16.46077 36.73438 0.030398 0.017402 0.066036
30.69467 13.36138 38.37697 0.019137 0.057050 0.023826
29.21365 13.21199 0.35518 -0.022586 -0.072583 0.048371
19.07143 3.52144 0.92423 0.053115 0.081698 -0.033994
30.17101 14.97180 36.53406 -0.091074 0.016062 0.196085
-----------------------------------------------------------------------------------
total drift: 0.010833 -0.011317 -0.014371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.2467179144 eV
energy without entropy= -292.2586922275 energy(sigma->0) = -292.25070935
d Force = 0.6747251E-02[-0.253E-03, 0.137E-01] d Energy = 0.6730138E-02 0.171E-04
d Force =-0.2235387E+02[-0.224E+02,-0.223E+02] d Ewald =-0.2235384E+02-0.275E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1471174E-01 (-0.2945665E+00)
number of electron 140.0000104 magnetization
augmentation part 5.9143422 magnetization
free energy = -0.292261421894E+03 energy without entropy= -0.292273353291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4788497E-02 (-0.6770597E-02)
number of electron 140.0000104 magnetization
augmentation part 5.9120912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
0.9622
free energy = -0.292266210391E+03 energy without entropy= -0.292278107398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3909084E-04 (-0.1715932E-03)
number of electron 140.0000104 magnetization
augmentation part 5.9134036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
0.9740 2.1117
free energy = -0.292266171301E+03 energy without entropy= -0.292278087179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3658906E-03 (-0.1298540E-03)
number of electron 140.0000104 magnetization
augmentation part 5.9140358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
2.3134 0.8924 0.8924
free energy = -0.292266537191E+03 energy without entropy= -0.292278468583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2643535E-05 (-0.2092075E-04)
number of electron 140.0000104 magnetization
augmentation part 5.9137700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.4789 1.0875 1.0875 0.8405
free energy = -0.292266534548E+03 energy without entropy= -0.292278454398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7601089E-05 (-0.1046527E-04)
number of electron 140.0000104 magnetization
augmentation part 5.9133597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.3940 1.0030 1.0030 1.0739 1.0739
free energy = -0.292266542149E+03 energy without entropy= -0.292278457101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6376550E-05 (-0.1495189E-05)
number of electron 140.0000104 magnetization
augmentation part 5.9133597 magnetization
free energy = -0.292266548525E+03 energy without entropy= -0.292278467734E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3829 2 -60.4872 3 -60.4747 4 -62.3650 5 -60.3716
6 -60.5032 7 -60.5239 8 -60.3962 9 -62.4302 10 -62.4027
11 -60.4950 12 -59.2494 13 -59.1627 14 -60.4894 15 -59.1924
16 -59.2231 17 -60.3896 18 -59.0021 19 -59.0331 20 -58.9342
21 -59.0450 22 -59.0501 23 -75.6311 24 -75.8997 25 -81.4833
26 -80.9663 27 -80.9533 28 -81.0790 29 -81.0584 30 -43.1585
31 -43.1789 32 -42.3198 33 -42.3911 34 -42.5372 35 -42.3134
36 -42.3303 37 -42.2559 38 -42.2832 39 -42.5036 40 -45.4500
41 -42.1755
E-fermi : -5.7323 XC(G=0): -0.1267 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4206 2.00000
2 -27.4083 2.00000
3 -26.9920 2.00000
4 -26.9111 2.00000
5 -26.8132 2.00000
6 -24.6785 2.00000
7 -24.5679 2.00000
8 -22.8189 2.00000
9 -21.7668 2.00000
10 -21.3810 2.00000
11 -20.6792 2.00000
12 -20.0893 2.00000
13 -19.2482 2.00000
14 -18.9320 2.00000
15 -18.7071 2.00000
16 -18.4766 2.00000
17 -17.6402 2.00000
18 -17.6161 2.00000
19 -16.7795 2.00000
20 -16.1018 2.00000
21 -15.9563 2.00000
22 -15.3461 2.00000
23 -15.2289 2.00000
24 -15.0823 2.00000
25 -14.9557 2.00000
26 -14.4372 2.00000
27 -13.7789 2.00000
28 -13.6372 2.00000
29 -13.3060 2.00000
30 -12.8698 2.00000
31 -12.4623 2.00000
32 -12.3641 2.00000
33 -12.2113 2.00000
34 -11.9891 2.00000
35 -11.8774 2.00000
36 -11.8560 2.00000
37 -11.8422 2.00000
38 -11.5227 2.00000
39 -11.3684 2.00000
40 -11.2190 2.00000
41 -11.1767 2.00000
42 -11.0435 2.00000
43 -10.9502 2.00000
44 -10.7871 2.00000
45 -10.7016 2.00000
46 -10.5312 2.00000
47 -10.4841 2.00000
48 -10.3751 2.00000
49 -10.3388 2.00000
50 -10.2190 2.00000
51 -10.1424 2.00000
52 -9.8470 2.00000
53 -9.4719 2.00000
54 -9.1231 2.00000
55 -9.0377 2.00000
56 -8.7983 2.00000
57 -8.5294 2.00000
58 -8.0833 2.00000
59 -7.8667 2.00000
60 -7.7702 2.00000
61 -7.6213 2.00000
62 -7.4093 2.00000
63 -7.2446 2.00000
64 -7.1428 2.00000
65 -6.7782 2.00000
66 -6.7267 2.00000
67 -6.6509 2.00000
68 -6.5365 2.00000
69 -6.2784 2.00078
70 -5.9004 1.99922
71 -4.2777 -0.00000
72 -3.2863 -0.00000
73 -2.9629 -0.00000
74 -1.7341 -0.00000
75 -1.5898 -0.00000
76 -1.3334 -0.00000
77 -1.3072 -0.00000
78 -0.8095 -0.00000
79 -0.5908 -0.00000
80 -0.4504 -0.00000
81 -0.2404 0.00000
82 -0.1972 0.00000
83 -0.1636 0.00000
84 -0.1452 0.00000
85 -0.0703 0.00000
86 -0.0437 0.00000
87 0.0071 0.00000
88 0.0159 0.00000
89 0.0645 0.00000
90 0.0802 0.00000
91 0.0973 0.00000
92 0.1081 0.00000
93 0.1142 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.001 0.009
13.919 18.517 -0.005 0.001 -0.003 0.015 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.005 8.947 -0.003 -0.010
0.000 0.001 0.002 -4.573 -0.007 -0.003 8.953 0.010
-0.002 -0.003 0.005 -0.007 -4.582 -0.010 0.010 8.965
0.011 0.015 8.947 -0.003 -0.010 -19.662 0.004 0.018
-0.001 -0.001 -0.003 8.953 0.010 0.004 -19.678 -0.014
0.009 0.011 -0.010 0.010 8.965 0.018 -0.014 -19.690
total augmentation occupancy for first ion, spin component: 1
9.038 -4.310 -0.129 -0.177 -0.577 -0.023 -0.041 -0.129
-4.310 2.210 0.131 0.100 0.378 0.015 0.026 0.082
-0.129 0.131 1.583 -0.161 0.017 0.146 -0.029 -0.008
-0.177 0.100 -0.161 1.290 0.297 -0.029 0.105 0.050
-0.577 0.378 0.017 0.297 1.902 -0.008 0.050 0.198
-0.023 0.015 0.146 -0.029 -0.008 0.015 -0.004 -0.002
-0.041 0.026 -0.029 0.105 0.050 -0.004 0.010 0.008
-0.129 0.082 -0.008 0.050 0.198 -0.002 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10246.90671 11812.78438 44.59781 4713.29217 -3382.06829 709.10949
Hartree 11175.90735 12825.28818 3038.13263 4577.89187 -2539.12486 268.26729
E(xc) -554.82446 -555.61953 -563.96602 -0.59484 -3.91802 2.37563
Local -22924.47925-26176.04005 -4734.54779 -9330.35998 5850.25399 -934.12458
n-local -260.84988 -258.67626 -246.19673 4.35036 6.65457 -7.52566
augment 27.61117 29.39379 27.30978 1.73495 0.34742 0.16149
Kinetic 2279.43539 2310.65118 2425.55360 31.26662 67.53225 -38.28894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8931154 -10.8184529 -7.7168542 -2.4188479 -0.3229304 -0.0252888
in kB -0.2226304 -0.2708294 -0.1931839 -0.0605535 -0.0080842 -0.0006331
external PRESSURE = -0.2288812 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 0.353E+02 0.304E+02 -.106E+03 -.316E+02 -.308E+02 -.244E+01 -.366E+01 0.380E+00 0.238E-03 0.126E-02 -.629E-03
0.121E+03 -.215E+01 0.519E+02 -.121E+03 0.302E+01 -.523E+02 0.334E+00 -.100E+01 0.550E+00 0.311E-02 0.143E-02 0.853E-03
-.427E+02 0.109E+03 -.501E+02 0.436E+02 -.109E+03 0.504E+02 -.107E+01 0.139E-01 -.438E+00 0.115E-02 0.281E-02 -.637E-03
-.113E+01 0.112E+03 -.388E+02 0.391E+01 -.109E+03 0.385E+02 -.272E+01 -.342E+01 0.224E+00 0.197E-02 0.558E-03 0.144E-03
-.144E+03 0.160E+03 -.104E+03 0.146E+03 -.162E+03 0.106E+03 -.236E+01 0.164E+01 -.136E+01 0.172E-02 0.261E-02 -.204E-03
-.531E+02 0.982E+02 -.496E+02 0.533E+02 -.992E+02 0.500E+02 -.281E+00 0.111E+01 -.503E+00 0.219E-02 0.329E-02 0.136E-04
0.115E+03 -.192E+02 0.540E+02 -.116E+03 0.191E+02 -.544E+02 0.121E+01 0.856E-01 0.453E+00 0.273E-02 0.286E-02 0.938E-03
0.203E+03 -.782E+02 0.107E+03 -.205E+03 0.799E+02 -.108E+03 0.237E+01 -.158E+01 0.139E+01 0.279E-02 0.218E-02 0.142E-02
0.920E+02 -.738E+01 0.392E+02 -.938E+02 0.346E+01 -.389E+02 0.184E+01 0.389E+01 -.343E+00 0.146E-02 0.239E-02 0.117E-02
-.335E+02 0.809E+02 -.401E+02 0.304E+02 -.839E+02 0.400E+02 0.309E+01 0.297E+01 0.844E-01 0.139E-02 0.217E-02 0.731E-03
-.156E+02 -.428E+02 -.942E+01 0.193E+02 0.482E+02 0.948E+01 -.382E+01 -.545E+01 -.144E+00 0.486E-03 0.121E-02 0.164E-02
0.158E+03 -.144E+03 0.186E+02 -.161E+03 0.146E+03 -.190E+02 0.252E+01 -.964E+00 0.326E+00 0.246E-03 -.215E-03 0.231E-02
0.136E+03 -.207E+03 0.388E+01 -.137E+03 0.208E+03 -.440E+01 0.808E+00 -.128E+01 0.484E+00 -.433E-03 -.340E-02 -.205E-03
-.553E+00 -.611E+02 -.656E+02 -.302E+01 0.558E+02 0.652E+02 0.365E+01 0.545E+01 0.399E+00 -.150E-02 -.284E-02 -.121E-02
-.192E+03 0.485E+02 -.905E+02 0.193E+03 -.489E+02 0.911E+02 -.124E+01 0.466E+00 -.537E+00 -.244E-02 -.164E-02 -.372E-04
-.163E+03 0.931E+02 -.533E+02 0.165E+03 -.952E+02 0.538E+02 -.172E+01 0.217E+01 -.445E+00 -.573E-03 0.609E-03 0.873E-03
-.823E+02 -.107E+03 -.121E+01 0.865E+02 0.108E+03 -.407E+01 -.433E+01 -.582E+00 0.539E+01 -.110E-02 -.211E-02 -.126E-02
0.674E+02 -.216E+03 0.733E+02 -.687E+02 0.217E+03 -.737E+02 0.119E+01 -.935E+00 0.374E+00 -.912E-03 -.185E-02 -.178E-04
-.227E+02 -.183E+03 0.184E+03 0.230E+02 0.184E+03 -.185E+03 -.140E+00 -.739E+00 0.853E+00 0.485E-03 -.365E-03 0.324E-03
-.171E+03 -.547E+02 0.191E+03 0.172E+03 0.547E+02 -.192E+03 -.591E+00 0.186E-01 0.948E+00 0.408E-03 0.373E-03 0.167E-03
-.237E+03 0.633E+02 0.572E+02 0.238E+03 -.636E+02 -.578E+02 -.994E+00 0.394E+00 0.389E+00 0.211E-04 0.300E-03 0.257E-03
-.190E+03 0.582E+02 -.746E+02 0.191E+03 -.590E+02 0.754E+02 -.886E+00 0.765E+00 -.784E+00 -.111E-02 -.795E-03 0.317E-03
0.211E+03 0.287E+03 -.238E+02 -.212E+03 -.289E+03 0.240E+02 0.143E+01 0.183E+01 -.159E+00 -.212E-03 -.154E-02 -.105E-02
-.278E+02 -.505E+02 0.424E+01 0.288E+02 0.520E+02 -.490E+01 -.137E+01 -.187E+01 0.701E+00 0.880E-03 0.213E-02 0.206E-02
-.206E+02 -.302E+03 -.248E+03 0.138E+02 0.333E+03 0.277E+03 0.669E+01 -.314E+02 -.285E+02 -.645E-02 -.698E-02 -.331E-02
0.470E+03 0.126E+02 0.178E+03 -.521E+03 -.354E+01 -.201E+03 0.508E+02 -.889E+01 0.228E+02 -.107E-02 0.380E-02 0.263E-04
-.150E+03 0.432E+03 -.209E+03 0.176E+03 -.474E+03 0.234E+03 -.266E+02 0.429E+02 -.252E+02 0.256E-02 0.190E-02 0.726E-03
0.347E+03 -.306E+03 0.222E+03 -.378E+03 0.346E+03 -.245E+03 0.307E+02 -.405E+02 0.231E+02 0.253E-02 0.255E-02 0.751E-03
-.403E+03 0.226E+03 -.213E+03 0.452E+03 -.242E+03 0.234E+03 -.491E+02 0.156E+02 -.212E+02 0.704E-03 0.369E-02 0.200E-02
-.676E+02 0.616E+02 -.450E+02 0.718E+02 -.644E+02 0.475E+02 -.426E+01 0.305E+01 -.257E+01 0.544E-03 0.548E-03 0.131E-04
0.817E+02 -.409E+02 0.459E+02 -.859E+02 0.437E+02 -.485E+02 0.438E+01 -.281E+01 0.264E+01 0.444E-03 0.697E-03 0.172E-03
0.777E+02 -.547E+02 0.165E+02 -.835E+02 0.553E+02 -.179E+02 0.575E+01 -.794E+00 0.148E+01 0.105E-03 -.394E-04 0.575E-03
0.525E+02 -.893E+02 0.782E+01 -.547E+02 0.944E+02 -.870E+01 0.214E+01 -.524E+01 0.831E+00 -.182E-03 -.512E-03 0.654E-04
-.878E+02 0.233E+02 -.375E+02 0.933E+02 -.239E+02 0.388E+02 -.557E+01 0.533E+00 -.133E+01 -.369E-03 -.285E-03 0.163E-03
-.740E+02 0.551E+02 -.188E+02 0.765E+02 -.606E+02 0.199E+02 -.266E+01 0.531E+01 -.113E+01 -.139E-03 0.250E-03 0.175E-03
0.543E+02 -.785E+02 0.115E+02 -.590E+02 0.818E+02 -.110E+02 0.463E+01 -.338E+01 -.541E+00 -.175E-03 -.237E-03 0.606E-04
0.723E+01 -.658E+02 0.694E+02 -.839E+01 0.695E+02 -.735E+02 0.120E+01 -.374E+01 0.416E+01 0.104E-03 0.425E-04 -.248E-04
-.846E+02 0.410E+02 0.135E+02 0.892E+02 -.443E+02 -.138E+02 -.461E+01 0.338E+01 0.361E+00 0.595E-04 0.984E-05 0.923E-04
-.615E+02 0.400E+02 -.546E+02 0.629E+02 -.436E+02 0.589E+02 -.136E+01 0.360E+01 -.431E+01 -.152E-03 -.176E-03 0.236E-03
0.746E+02 0.102E+03 -.937E+01 -.790E+02 -.108E+03 0.992E+01 0.438E+01 0.600E+01 -.574E+00 -.354E-03 -.667E-03 -.111E-03
-.590E+02 -.120E+02 0.739E+02 0.623E+02 0.123E+02 -.784E+02 -.332E+01 -.290E+00 0.459E+01 0.663E-04 0.704E-04 0.569E-04
-----------------------------------------------------------------------------------------------
-.770E+01 0.174E+02 0.171E+02 -.135E-12 -.444E-13 -.284E-13 0.771E+01 -.174E+02 -.171E+02 0.112E-01 0.161E-01 0.964E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.24982 5.53423 0.25169 0.123553 0.100180 0.019836
20.43070 6.46070 0.37599 0.125828 -0.140813 0.131967
21.47162 5.75089 1.01586 -0.141741 0.130891 -0.117790
20.97900 4.36561 1.32168 0.065468 0.140661 -0.027460
22.71078 6.32817 1.28211 0.144667 -0.002672 0.046013
22.84276 7.66724 0.89725 -0.080214 0.184894 -0.119598
21.80529 8.38178 0.28125 0.208182 -0.028581 0.113458
20.56628 7.79337 39.98851 -0.001101 0.134544 -0.056056
22.28367 9.78835 0.05695 0.004200 -0.027982 -0.027222
24.02153 8.58008 1.04395 -0.036336 -0.052816 0.036839
24.45712 11.04603 0.57502 -0.058022 -0.045906 -0.076403
23.91430 12.32516 0.34846 -0.015521 0.246200 -0.014787
24.73059 13.45827 0.39346 0.002980 0.135960 -0.037137
26.10010 13.35144 0.63446 0.075332 0.184529 -0.071635
26.63586 12.08935 0.88513 0.172798 0.065573 0.037603
25.83349 10.94980 0.84506 0.195827 0.055246 0.040818
27.80979 14.67073 39.60384 -0.185311 -0.084266 0.108054
27.54879 15.63017 38.62553 -0.047029 0.056506 -0.061455
28.40504 15.74602 37.52968 0.124612 -0.072876 -0.075134
29.52737 14.91539 37.42093 -0.000263 0.028737 -0.092705
29.81568 14.00754 38.44433 0.028233 0.061103 -0.136477
28.96868 13.89572 39.54770 0.030416 -0.035604 0.012604
19.67128 4.34322 0.84384 -0.206024 -0.256673 -0.006149
23.63627 9.86820 0.54374 -0.352261 -0.435671 0.042270
26.86762 14.52892 0.63533 -0.099877 -0.276020 0.066756
18.14802 5.71564 39.76116 -0.059821 0.222130 -0.084593
21.54356 3.43070 1.86487 0.208339 -0.007764 0.084863
21.63404 10.69288 39.55655 0.104446 -0.003214 0.019750
25.10775 8.26494 1.50592 -0.038750 0.071584 -0.002008
23.51279 5.75745 1.76534 -0.068784 0.180967 -0.069656
19.74556 8.32427 39.49261 0.175116 0.029828 0.089559
22.86869 12.47146 0.09153 -0.065664 -0.189609 0.111618
24.31267 14.45670 0.22930 -0.046366 -0.153273 -0.055832
27.69425 11.98879 1.13077 -0.080375 -0.077855 -0.054152
26.31433 9.99781 1.03985 -0.150612 -0.138229 0.014225
26.66934 16.26897 38.72305 -0.045421 -0.072903 -0.014815
28.17536 16.46323 36.73694 0.034476 0.005789 0.071045
30.69582 13.36367 38.37803 0.016286 0.062387 0.016149
29.21447 13.21182 0.35722 -0.026192 -0.059502 0.013632
19.07193 3.52267 0.92167 0.021478 0.041426 -0.027757
30.17034 14.97295 36.53524 -0.056553 0.023093 0.151762
-----------------------------------------------------------------------------------
total drift: 0.017953 -0.013163 -0.010496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.2665485253 eV
energy without entropy= -292.2784677341 energy(sigma->0) = -292.27052159
d Force = 0.1980859E-01[ 0.159E-01, 0.237E-01] d Energy = 0.1983061E-01-0.220E-04
d Force =-0.1753886E+02[-0.175E+02,-0.175E+02] d Ewald =-0.1753882E+02-0.375E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019831 1 .order -0.019809 -0.023691 -0.015926
(g-gl).g = 0.143E+00 g.g = 0.143E+00 gl.gl = 0.900E-01
g(Force) = 0.143E+00 g(Stress)= 0.000E+00 ortho =-0.741E-03
gamma = 1.58735
trial = 0.16670
opt step = 0.50862 (harmonic = 0.50862) maximal distance =0.02752110
next E = -292.282860 (d E = -0.03614)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5050128E-02 (-0.1240353E+01)
number of electron 140.0000140 magnetization
augmentation part 5.9198887 magnetization
free energy = -0.292261492021E+03 energy without entropy= -0.292273337208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1999278E-01 (-0.2803418E-01)
number of electron 140.0000140 magnetization
augmentation part 5.9160334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
0.9744
free energy = -0.292281484801E+03 energy without entropy= -0.292293280559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1641075E-03 (-0.7141537E-03)
number of electron 140.0000140 magnetization
augmentation part 5.9183227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
0.9733 2.1261
free energy = -0.292281320694E+03 energy without entropy= -0.292293143483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1406939E-02 (-0.5035306E-03)
number of electron 140.0000140 magnetization
augmentation part 5.9193705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
2.3226 0.9016 0.9016
free energy = -0.292282727633E+03 energy without entropy= -0.292294571960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1625748E-04 (-0.7923627E-04)
number of electron 140.0000140 magnetization
augmentation part 5.9188450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
2.4874 1.1103 1.1103 0.8432
free energy = -0.292282711375E+03 energy without entropy= -0.292294538549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1915399E-04 (-0.4038996E-04)
number of electron 140.0000140 magnetization
augmentation part 5.9180578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
2.4056 0.9994 0.9994 1.0756 1.0756
free energy = -0.292282730529E+03 energy without entropy= -0.292294550146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1267498E-04 (-0.6346641E-05)
number of electron 140.0000140 magnetization
augmentation part 5.9182827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
2.5239 1.0553 1.0553 1.2442 1.2442 0.8469
free energy = -0.292282743204E+03 energy without entropy= -0.292294569100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2412429E-04 (-0.7257542E-06)
number of electron 140.0000140 magnetization
augmentation part 5.9183142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
2.5473 1.9887 1.0008 1.0008 1.0118 1.0118 0.9726
free energy = -0.292282767328E+03 energy without entropy= -0.292294593251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2354180E-04 (-0.3517399E-06)
number of electron 140.0000140 magnetization
augmentation part 5.9183003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.5887 1.8818 1.0373 1.0373 1.3410 1.1774 0.9339 0.9339
free energy = -0.292282790870E+03 energy without entropy= -0.292294616166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2436110E-04 (-0.2109306E-06)
number of electron 140.0000140 magnetization
augmentation part 5.9182741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
2.4463 2.2899 2.0174 1.0167 1.0167 1.1733 0.8519 0.9557 0.9557
free energy = -0.292282815231E+03 energy without entropy= -0.292294639751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2383627E-04 (-0.1468934E-06)
number of electron 140.0000140 magnetization
augmentation part 5.9182709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.9930 2.4695 1.7578 1.0460 1.0460 1.3885 0.9925 0.9925 0.9115 0.9115
free energy = -0.292282839068E+03 energy without entropy= -0.292294663294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1660777E-04 (-0.9628352E-07)
number of electron 140.0000140 magnetization
augmentation part 5.9182725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
3.6303 2.5273 1.7512 1.7512 1.0455 1.0455 0.8676 1.0270 1.0270 0.9458
0.9458
free energy = -0.292282855675E+03 energy without entropy= -0.292294680160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1435564E-04 (-0.8662636E-07)
number of electron 140.0000140 magnetization
augmentation part 5.9182840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
5.0099 2.5044 1.8420 1.8420 1.0587 1.0587 1.0032 1.0032 1.1813 1.0631
0.8267 0.9298
free energy = -0.292282870031E+03 energy without entropy= -0.292294694778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.9171970E-05 (-0.5546994E-07)
number of electron 140.0000140 magnetization
augmentation part 5.9182840 magnetization
free energy = -0.292282879203E+03 energy without entropy= -0.292294703893E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3454 2 -60.4846 3 -60.4735 4 -62.3332 5 -60.3734
6 -60.4896 7 -60.5081 8 -60.3971 9 -62.4281 10 -62.4049
11 -60.4849 12 -59.2507 13 -59.1622 14 -60.4972 15 -59.1978
16 -59.2206 17 -60.3937 18 -59.0051 19 -59.0368 20 -58.9339
21 -59.0491 22 -59.0582 23 -75.5538 24 -75.9124 25 -81.4850
26 -80.9243 27 -80.9297 28 -81.0846 29 -81.0732 30 -43.1675
31 -43.1700 32 -42.3288 33 -42.4058 34 -42.5572 35 -42.3164
36 -42.3228 37 -42.2479 38 -42.2778 39 -42.4916 40 -45.4532
41 -42.2127
E-fermi : -5.7304 XC(G=0): -0.1240 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4491 2.00000
2 -27.3652 2.00000
3 -27.0163 2.00000
4 -26.8765 2.00000
5 -26.8168 2.00000
6 -24.7299 2.00000
7 -24.4844 2.00000
8 -22.8362 2.00000
9 -21.8038 2.00000
10 -21.3910 2.00000
11 -20.7187 2.00000
12 -20.0731 2.00000
13 -19.2671 2.00000
14 -18.9741 2.00000
15 -18.7007 2.00000
16 -18.4957 2.00000
17 -17.6476 2.00000
18 -17.5947 2.00000
19 -16.7499 2.00000
20 -16.1130 2.00000
21 -15.9366 2.00000
22 -15.3405 2.00000
23 -15.2441 2.00000
24 -15.0860 2.00000
25 -14.9543 2.00000
26 -14.4507 2.00000
27 -13.7746 2.00000
28 -13.6423 2.00000
29 -13.3163 2.00000
30 -12.9051 2.00000
31 -12.4832 2.00000
32 -12.3746 2.00000
33 -12.1906 2.00000
34 -11.9927 2.00000
35 -11.8778 2.00000
36 -11.8582 2.00000
37 -11.8395 2.00000
38 -11.5090 2.00000
39 -11.3720 2.00000
40 -11.2293 2.00000
41 -11.1849 2.00000
42 -11.0334 2.00000
43 -10.9516 2.00000
44 -10.7912 2.00000
45 -10.6738 2.00000
46 -10.5378 2.00000
47 -10.4951 2.00000
48 -10.3641 2.00000
49 -10.3473 2.00000
50 -10.2225 2.00000
51 -10.1402 2.00000
52 -9.8767 2.00000
53 -9.4876 2.00000
54 -9.1391 2.00000
55 -9.0550 2.00000
56 -8.8024 2.00000
57 -8.5420 2.00000
58 -8.0954 2.00000
59 -7.8603 2.00000
60 -7.7456 2.00000
61 -7.6017 2.00000
62 -7.3983 2.00000
63 -7.2470 2.00000
64 -7.1501 2.00000
65 -6.7829 2.00000
66 -6.7250 2.00000
67 -6.6383 2.00000
68 -6.5362 2.00000
69 -6.2914 2.00053
70 -5.8986 1.99947
71 -4.2611 -0.00000
72 -3.3085 -0.00000
73 -2.9527 -0.00000
74 -1.7344 -0.00000
75 -1.5881 -0.00000
76 -1.3370 -0.00000
77 -1.3112 -0.00000
78 -0.8018 -0.00000
79 -0.5894 -0.00000
80 -0.4359 -0.00000
81 -0.2444 0.00000
82 -0.1853 0.00000
83 -0.1484 0.00000
84 -0.1237 0.00000
85 -0.0600 0.00000
86 -0.0392 0.00000
87 0.0094 0.00000
88 0.0201 0.00000
89 0.0678 0.00000
90 0.0836 0.00000
91 0.0995 0.00000
92 0.1116 0.00000
93 0.1157 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.460 13.916 -0.003 0.000 -0.002 0.010 -0.001 0.008
13.916 18.513 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.003 -0.005 -4.569 0.002 0.005 8.943 -0.003 -0.009
0.000 0.001 0.002 -4.571 -0.007 -0.003 8.949 0.010
-0.002 -0.003 0.005 -0.007 -4.580 -0.009 0.010 8.961
0.010 0.014 8.943 -0.003 -0.009 -19.656 0.004 0.018
-0.001 -0.001 -0.003 8.949 0.010 0.004 -19.671 -0.014
0.008 0.011 -0.009 0.010 8.961 0.018 -0.014 -19.683
total augmentation occupancy for first ion, spin component: 1
8.991 -4.281 -0.103 -0.182 -0.566 -0.019 -0.042 -0.127
-4.281 2.192 0.117 0.103 0.374 0.013 0.026 0.081
-0.103 0.117 1.578 -0.157 0.024 0.146 -0.028 -0.007
-0.182 0.103 -0.157 1.285 0.293 -0.028 0.104 0.050
-0.566 0.374 0.024 0.293 1.903 -0.007 0.050 0.197
-0.019 0.013 0.146 -0.028 -0.007 0.015 -0.004 -0.002
-0.042 0.026 -0.028 0.104 0.050 -0.004 0.010 0.008
-0.127 0.081 -0.007 0.050 0.197 -0.002 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10271.36018 11830.26352 38.64632 4723.16976 -3396.84352 712.13422
Hartree 11195.86951 12840.97926 3038.20927 4585.69041 -2549.77432 269.98222
E(xc) -554.97779 -555.79058 -564.15145 -0.59101 -3.93454 2.37682
Local -22968.14972-26209.02555 -4729.19346 -9348.05415 5875.20562 -938.68258
n-local -261.01460 -258.92024 -246.31529 4.28887 6.68424 -7.55877
augment 27.58275 29.38107 27.30174 1.74345 0.35702 0.16215
Kinetic 2280.07634 2312.24963 2426.47235 31.61957 67.82148 -38.03140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8534785 -9.4630290 -7.6306587 -2.1331073 -0.4840135 0.3826536
in kB -0.1966041 -0.2368977 -0.1910261 -0.0534003 -0.0121168 0.0095794
external PRESSURE = -0.2081760 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 0.370E+02 0.303E+02 -.107E+03 -.336E+02 -.306E+02 -.263E+01 -.373E+01 0.336E+00 0.139E-03 0.225E-03 -.753E-04
0.120E+03 -.270E+01 0.523E+02 -.120E+03 0.384E+01 -.528E+02 0.201E+00 -.973E+00 0.508E+00 0.518E-04 -.239E-04 0.166E-04
-.434E+02 0.109E+03 -.502E+02 0.446E+02 -.109E+03 0.507E+02 -.101E+01 -.832E-01 -.381E+00 0.412E-05 0.891E-05 -.302E-04
0.524E+00 0.112E+03 -.382E+02 0.192E+01 -.109E+03 0.379E+02 -.271E+01 -.359E+01 0.280E+00 0.199E-03 0.227E-03 -.748E-04
-.144E+03 0.161E+03 -.104E+03 0.147E+03 -.163E+03 0.106E+03 -.241E+01 0.171E+01 -.140E+01 -.190E-04 -.402E-04 0.427E-05
-.533E+02 0.100E+03 -.494E+02 0.537E+02 -.101E+03 0.499E+02 -.216E+00 0.100E+01 -.429E+00 0.182E-04 -.210E-04 0.509E-04
0.117E+03 -.184E+02 0.548E+02 -.118E+03 0.184E+02 -.553E+02 0.108E+01 0.929E-01 0.409E+00 -.243E-04 0.349E-05 0.427E-04
0.203E+03 -.784E+02 0.107E+03 -.206E+03 0.802E+02 -.108E+03 0.243E+01 -.161E+01 0.140E+01 -.107E-04 -.433E-04 0.455E-04
0.925E+02 -.872E+01 0.394E+02 -.944E+02 0.475E+01 -.391E+02 0.185E+01 0.385E+01 -.345E+00 0.232E-04 0.148E-03 0.480E-04
-.346E+02 0.810E+02 -.405E+02 0.313E+02 -.840E+02 0.404E+02 0.307E+01 0.297E+01 0.870E-01 0.132E-03 0.740E-04 0.987E-04
-.156E+02 -.435E+02 -.101E+02 0.193E+02 0.489E+02 0.101E+02 -.388E+01 -.556E+01 -.164E+00 -.119E-04 0.417E-04 0.949E-04
0.160E+03 -.145E+03 0.183E+02 -.163E+03 0.147E+03 -.187E+02 0.253E+01 -.102E+01 0.353E+00 -.237E-04 0.978E-04 0.107E-03
0.136E+03 -.208E+03 0.507E+01 -.136E+03 0.209E+03 -.559E+01 0.796E+00 -.127E+01 0.487E+00 -.796E-04 -.209E-04 0.114E-03
-.171E+01 -.607E+02 -.643E+02 -.179E+01 0.555E+02 0.638E+02 0.368E+01 0.550E+01 0.393E+00 -.229E-03 -.370E-03 0.800E-04
-.194E+03 0.474E+02 -.904E+02 0.195E+03 -.477E+02 0.910E+02 -.126E+01 0.492E+00 -.569E+00 0.219E-05 -.246E-04 0.827E-04
-.165E+03 0.937E+02 -.529E+02 0.167E+03 -.959E+02 0.534E+02 -.174E+01 0.219E+01 -.413E+00 0.708E-04 0.587E-04 0.884E-04
-.824E+02 -.107E+03 -.139E+01 0.866E+02 0.107E+03 -.389E+01 -.437E+01 -.599E+00 0.537E+01 0.403E-03 0.420E-04 -.354E-03
0.675E+02 -.216E+03 0.733E+02 -.687E+02 0.217E+03 -.738E+02 0.119E+01 -.942E+00 0.401E+00 0.162E-03 0.234E-04 -.972E-04
-.226E+02 -.183E+03 0.183E+03 0.228E+02 0.184E+03 -.184E+03 -.204E+00 -.698E+00 0.852E+00 0.108E-03 0.266E-05 0.467E-05
-.171E+03 -.552E+02 0.191E+03 0.172E+03 0.552E+02 -.192E+03 -.625E+00 -.123E-01 0.100E+01 0.411E-04 0.430E-04 0.363E-04
-.237E+03 0.628E+02 0.567E+02 0.238E+03 -.632E+02 -.572E+02 -.982E+00 0.336E+00 0.462E+00 0.257E-04 0.570E-04 -.388E-05
-.191E+03 0.583E+02 -.748E+02 0.192E+03 -.591E+02 0.756E+02 -.912E+00 0.776E+00 -.767E+00 0.126E-03 0.300E-04 -.713E-04
0.212E+03 0.288E+03 -.231E+02 -.213E+03 -.290E+03 0.232E+02 0.155E+01 0.201E+01 -.159E+00 0.189E-03 0.152E-03 -.107E-03
-.279E+02 -.512E+02 0.339E+01 0.291E+02 0.528E+02 -.401E+01 -.141E+01 -.191E+01 0.660E+00 0.843E-04 0.165E-03 0.110E-03
-.201E+02 -.302E+03 -.246E+03 0.130E+02 0.333E+03 0.274E+03 0.701E+01 -.314E+02 -.283E+02 -.660E-04 -.216E-03 -.110E-03
0.470E+03 0.117E+02 0.178E+03 -.521E+03 -.252E+01 -.200E+03 0.507E+02 -.888E+01 0.226E+02 0.495E-03 0.240E-03 0.752E-04
-.150E+03 0.432E+03 -.209E+03 0.177E+03 -.475E+03 0.235E+03 -.264E+02 0.429E+02 -.252E+02 0.857E-04 0.450E-03 -.223E-03
0.348E+03 -.305E+03 0.224E+03 -.379E+03 0.346E+03 -.248E+03 0.309E+02 -.403E+02 0.234E+02 -.814E-04 0.266E-03 -.261E-05
-.403E+03 0.228E+03 -.215E+03 0.452E+03 -.244E+03 0.236E+03 -.490E+02 0.159E+02 -.214E+02 0.256E-03 0.382E-05 0.214E-03
-.676E+02 0.615E+02 -.452E+02 0.718E+02 -.644E+02 0.478E+02 -.428E+01 0.303E+01 -.259E+01 0.120E-04 0.902E-05 -.680E-08
0.818E+02 -.410E+02 0.457E+02 -.860E+02 0.438E+02 -.482E+02 0.437E+01 -.282E+01 0.262E+01 0.208E-04 0.831E-06 0.220E-04
0.780E+02 -.549E+02 0.152E+02 -.838E+02 0.555E+02 -.165E+02 0.575E+01 -.752E+00 0.140E+01 -.158E-04 0.338E-04 0.281E-04
0.526E+02 -.895E+02 0.819E+01 -.548E+02 0.946E+02 -.910E+01 0.215E+01 -.525E+01 0.854E+00 -.364E-04 0.311E-05 0.271E-04
-.881E+02 0.232E+02 -.377E+02 0.936E+02 -.238E+02 0.390E+02 -.558E+01 0.558E+00 -.136E+01 0.167E-04 -.162E-04 0.236E-04
-.741E+02 0.549E+02 -.191E+02 0.766E+02 -.603E+02 0.203E+02 -.260E+01 0.531E+01 -.116E+01 0.307E-04 0.134E-05 0.230E-04
0.543E+02 -.784E+02 0.113E+02 -.589E+02 0.817E+02 -.107E+02 0.462E+01 -.336E+01 -.571E+00 0.208E-04 0.117E-04 -.145E-04
0.716E+01 -.661E+02 0.691E+02 -.832E+01 0.699E+02 -.731E+02 0.120E+01 -.376E+01 0.412E+01 0.264E-04 -.560E-06 0.476E-05
-.847E+02 0.407E+02 0.132E+02 0.893E+02 -.440E+02 -.135E+02 -.462E+01 0.337E+01 0.333E+00 -.141E-05 0.140E-04 0.264E-05
-.615E+02 0.395E+02 -.548E+02 0.629E+02 -.431E+02 0.591E+02 -.136E+01 0.355E+01 -.431E+01 0.275E-04 -.293E-05 0.318E-06
0.747E+02 0.102E+03 -.901E+01 -.792E+02 -.108E+03 0.955E+01 0.442E+01 0.605E+01 -.554E+00 -.511E-05 -.320E-04 -.176E-04
-.592E+02 -.121E+02 0.741E+02 0.625E+02 0.124E+02 -.787E+02 -.335E+01 -.292E+00 0.463E+01 0.926E-05 0.134E-04 0.713E-05
-----------------------------------------------------------------------------------------------
-.790E+01 0.172E+02 0.171E+02 -.426E-13 0.407E-12 -.284E-13 0.792E+01 -.172E+02 -.171E+02 0.217E-02 0.164E-02 0.271E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26264 5.54900 0.25219 -0.245771 -0.309718 0.030074
20.44003 6.46545 0.37766 -0.029445 0.167781 -0.022351
21.47464 5.75968 1.01361 0.171090 0.036593 0.030733
20.98616 4.37919 1.32017 -0.266380 -0.123589 -0.068235
22.71671 6.33327 1.28164 0.067746 0.140831 -0.018502
22.84522 7.67527 0.89356 0.153454 -0.183461 0.093138
21.81464 8.38583 0.28238 -0.215164 0.051953 -0.063936
20.57120 7.80039 39.99006 0.092615 0.117011 -0.023975
22.28812 9.79118 0.05759 -0.029889 -0.115790 -0.033472
24.02350 8.58464 1.04504 -0.154825 -0.099037 0.004988
24.45608 11.04669 0.57700 -0.198780 -0.228348 -0.103030
23.90643 12.31997 0.35005 -0.101425 0.169707 -0.006047
24.72405 13.44678 0.38699 0.005530 0.241681 -0.036004
26.09211 13.33652 0.62682 0.180920 0.223564 -0.067288
26.63143 12.07667 0.88273 0.196384 0.165370 0.028656
25.82915 10.94141 0.84370 0.219023 -0.024299 0.075011
27.80494 14.66158 39.60055 -0.194351 -0.080100 0.089632
27.54585 15.62451 38.62410 -0.045642 0.048029 -0.042671
28.40622 15.74524 37.53086 0.000983 0.023800 -0.070189
29.52806 14.91769 37.42035 -0.032049 -0.005348 -0.021595
29.81560 14.01008 38.44224 0.044165 -0.027838 -0.009622
28.96789 13.89173 39.54670 0.035856 -0.034002 0.015195
19.67085 4.34322 0.84205 0.204814 0.325528 -0.062500
23.63561 9.86854 0.54616 -0.233904 -0.264242 0.047319
26.85617 14.51493 0.62582 -0.036920 -0.224949 0.068894
18.15886 5.73414 39.76319 0.043081 0.261318 -0.068145
21.54971 3.44566 1.86385 0.329487 -0.066441 0.147499
21.63545 10.69048 39.55322 0.091079 0.071614 0.004944
25.10628 8.26592 1.50899 0.073371 0.063316 0.042318
23.52006 5.76719 1.76690 -0.076006 0.159617 -0.071065
19.74988 8.33470 39.49643 0.202571 -0.004831 0.107373
22.85505 12.45998 0.10737 0.004580 -0.176067 0.097290
24.30632 14.44334 0.21996 -0.033551 -0.099202 -0.051533
27.68738 11.97327 1.13274 -0.038880 -0.043758 -0.058955
26.30273 9.98558 1.04472 -0.162363 -0.086011 -0.008426
26.66458 16.26197 38.72653 -0.012008 -0.087470 -0.044385
28.17652 16.46827 36.74219 0.043207 -0.018724 0.081666
30.69817 13.36838 38.38021 0.010137 0.073514 0.000463
29.21616 13.21147 0.36138 -0.033680 -0.032947 -0.057703
19.07294 3.52522 0.91644 -0.044249 -0.042646 -0.015441
30.16896 14.97530 36.53767 0.015190 0.037590 0.059875
-----------------------------------------------------------------------------------
total drift: 0.024223 -0.014472 -0.000175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.2828792030 eV
energy without entropy= -292.2947038928 energy(sigma->0) = -292.28682077
d Force = 0.1624235E-01[-0.183E-03, 0.327E-01] d Energy = 0.1633068E-01-0.883E-04
d Force =-0.3598049E+02[-0.360E+02,-0.360E+02] d Ewald =-0.3598016E+02-0.328E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1031938E-01 (-0.2793787E+00)
number of electron 140.0000140 magnetization
augmentation part 5.9197169 magnetization
free energy = -0.292293189416E+03 energy without entropy= -0.292304987911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4736609E-02 (-0.6351533E-02)
number of electron 140.0000140 magnetization
augmentation part 5.9192454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
0.9915
free energy = -0.292297926024E+03 energy without entropy= -0.292309711915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1068797E-04 (-0.1768604E-03)
number of electron 140.0000140 magnetization
augmentation part 5.9198214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
0.9934 2.0194
free energy = -0.292297915336E+03 energy without entropy= -0.292309702780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2312407E-03 (-0.8810438E-04)
number of electron 140.0000140 magnetization
augmentation part 5.9199364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
2.2854 0.9302 0.9302
free energy = -0.292298146577E+03 energy without entropy= -0.292309939920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2956654E-04 (-0.2295174E-04)
number of electron 140.0000140 magnetization
augmentation part 5.9199568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
2.4145 0.8102 1.1192 1.1192
free energy = -0.292298176144E+03 energy without entropy= -0.292309965308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1461231E-05 (-0.4194830E-05)
number of electron 140.0000140 magnetization
augmentation part 5.9199568 magnetization
free energy = -0.292298174682E+03 energy without entropy= -0.292309960328E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3515 2 -60.4738 3 -60.4653 4 -62.3352 5 -60.3622
6 -60.4763 7 -60.4940 8 -60.3843 9 -62.4193 10 -62.3972
11 -60.4764 12 -59.2461 13 -59.1538 14 -60.5048 15 -59.1913
16 -59.2154 17 -60.4041 18 -59.0092 19 -59.0382 20 -58.9343
21 -59.0509 22 -59.0633 23 -75.5852 24 -75.9252 25 -81.5094
26 -80.9325 27 -80.9146 28 -81.0760 29 -81.0614 30 -43.1739
31 -43.1782 32 -42.3353 33 -42.4356 34 -42.5818 35 -42.3160
36 -42.3293 37 -42.2595 38 -42.2846 39 -42.4911 40 -45.4341
41 -42.2299
E-fermi : -5.7225 XC(G=0): -0.1263 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4471 2.00000
2 -27.3572 2.00000
3 -27.0006 2.00000
4 -26.8741 2.00000
5 -26.8605 2.00000
6 -24.7512 2.00000
7 -24.5055 2.00000
8 -22.8390 2.00000
9 -21.7902 2.00000
10 -21.3850 2.00000
11 -20.7125 2.00000
12 -20.0775 2.00000
13 -19.2655 2.00000
14 -18.9751 2.00000
15 -18.6956 2.00000
16 -18.5021 2.00000
17 -17.6370 2.00000
18 -17.6028 2.00000
19 -16.7775 2.00000
20 -16.1194 2.00000
21 -15.9502 2.00000
22 -15.3511 2.00000
23 -15.2491 2.00000
24 -15.0880 2.00000
25 -14.9592 2.00000
26 -14.4473 2.00000
27 -13.7803 2.00000
28 -13.6515 2.00000
29 -13.3148 2.00000
30 -12.8988 2.00000
31 -12.4952 2.00000
32 -12.3848 2.00000
33 -12.1986 2.00000
34 -11.9955 2.00000
35 -11.8835 2.00000
36 -11.8566 2.00000
37 -11.8406 2.00000
38 -11.5093 2.00000
39 -11.3856 2.00000
40 -11.2226 2.00000
41 -11.1776 2.00000
42 -11.0318 2.00000
43 -10.9566 2.00000
44 -10.7995 2.00000
45 -10.6677 2.00000
46 -10.5399 2.00000
47 -10.4890 2.00000
48 -10.3671 2.00000
49 -10.3406 2.00000
50 -10.2199 2.00000
51 -10.1404 2.00000
52 -9.8701 2.00000
53 -9.4733 2.00000
54 -9.1464 2.00000
55 -9.0616 2.00000
56 -8.8062 2.00000
57 -8.5468 2.00000
58 -8.0915 2.00000
59 -7.8533 2.00000
60 -7.7450 2.00000
61 -7.6108 2.00000
62 -7.3873 2.00000
63 -7.2357 2.00000
64 -7.1541 2.00000
65 -6.7788 2.00000
66 -6.7242 2.00000
67 -6.6391 2.00000
68 -6.5327 2.00000
69 -6.2913 2.00044
70 -5.8907 1.99956
71 -4.2614 -0.00000
72 -3.2982 -0.00000
73 -2.9570 -0.00000
74 -1.7344 -0.00000
75 -1.5882 -0.00000
76 -1.3400 -0.00000
77 -1.3169 -0.00000
78 -0.8065 -0.00000
79 -0.5890 -0.00000
80 -0.4516 -0.00000
81 -0.2402 0.00000
82 -0.1833 0.00000
83 -0.1492 0.00000
84 -0.1257 0.00000
85 -0.0596 0.00000
86 -0.0334 0.00000
87 0.0067 0.00000
88 0.0240 0.00000
89 0.0670 0.00000
90 0.0837 0.00000
91 0.0972 0.00000
92 0.1104 0.00000
93 0.1140 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.460 13.917 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.917 18.514 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.569 0.002 0.005 8.944 -0.003 -0.010
0.000 0.001 0.002 -4.572 -0.007 -0.003 8.950 0.010
-0.002 -0.003 0.005 -0.007 -4.581 -0.010 0.010 8.962
0.011 0.014 8.944 -0.003 -0.010 -19.657 0.004 0.018
-0.001 -0.001 -0.003 8.950 0.010 0.004 -19.671 -0.014
0.008 0.011 -0.010 0.010 8.962 0.018 -0.014 -19.684
total augmentation occupancy for first ion, spin component: 1
9.012 -4.294 -0.101 -0.183 -0.570 -0.018 -0.042 -0.128
-4.294 2.200 0.115 0.104 0.376 0.013 0.026 0.081
-0.101 0.115 1.581 -0.159 0.020 0.146 -0.029 -0.008
-0.183 0.104 -0.159 1.286 0.294 -0.029 0.104 0.050
-0.570 0.376 0.020 0.294 1.904 -0.008 0.050 0.197
-0.018 0.013 0.146 -0.029 -0.008 0.015 -0.004 -0.002
-0.042 0.026 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.128 0.081 -0.008 0.050 0.197 -0.002 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10281.16823 11835.21222 36.97562 4726.08710 -3403.51315 714.33868
Hartree 11203.78382 12845.78106 3038.51865 4587.16184 -2554.86654 271.57700
E(xc) -555.02352 -555.84370 -564.20960 -0.58563 -3.94178 2.37777
Local -22985.61311-26218.90391 -4727.92837 -9352.41390 5886.79201 -942.36437
n-local -261.13251 -259.08029 -246.38797 4.22219 6.66399 -7.55348
augment 27.57814 29.39757 27.29761 1.76210 0.36735 0.15338
Kinetic 2280.14652 2312.99685 2426.59458 32.05227 68.08561 -38.10394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6925880 -9.0403504 -7.7396109 -1.7140354 -0.4125164 0.4250291
in kB -0.1925764 -0.2263163 -0.1937536 -0.0429092 -0.0103269 0.0106402
external PRESSURE = -0.2042154 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 0.382E+02 0.300E+02 -.107E+03 -.347E+02 -.303E+02 -.262E+01 -.367E+01 0.320E+00 -.585E-02 -.240E-02 -.113E-02
0.120E+03 -.242E+01 0.522E+02 -.121E+03 0.353E+01 -.528E+02 0.209E+00 -.981E+00 0.507E+00 -.559E-03 -.662E-03 0.542E-03
-.434E+02 0.110E+03 -.503E+02 0.446E+02 -.110E+03 0.507E+02 -.105E+01 -.100E+00 -.382E+00 -.270E-02 0.162E-02 -.171E-02
0.919E+00 0.114E+03 -.386E+02 0.173E+01 -.111E+03 0.384E+02 -.267E+01 -.358E+01 0.287E+00 -.542E-02 0.999E-03 -.271E-02
-.144E+03 0.162E+03 -.104E+03 0.146E+03 -.163E+03 0.106E+03 -.244E+01 0.169E+01 -.142E+01 -.650E-03 0.451E-02 -.188E-02
-.531E+02 0.101E+03 -.489E+02 0.534E+02 -.102E+03 0.494E+02 -.245E+00 0.103E+01 -.430E+00 0.875E-03 0.138E-02 -.278E-03
0.117E+03 -.180E+02 0.547E+02 -.118E+03 0.179E+02 -.551E+02 0.110E+01 0.674E-01 0.409E+00 -.466E-03 0.188E-02 -.315E-03
0.204E+03 -.780E+02 0.107E+03 -.206E+03 0.797E+02 -.108E+03 0.242E+01 -.165E+01 0.141E+01 0.218E-02 0.151E-02 0.156E-02
0.931E+02 -.939E+01 0.400E+02 -.951E+02 0.544E+01 -.397E+02 0.187E+01 0.383E+01 -.320E+00 0.142E-02 -.438E-02 0.250E-02
-.358E+02 0.813E+02 -.411E+02 0.327E+02 -.844E+02 0.411E+02 0.305E+01 0.300E+01 0.791E-01 -.756E-02 0.110E-02 -.209E-02
-.163E+02 -.442E+02 -.987E+01 0.200E+02 0.496E+02 0.993E+01 -.387E+01 -.556E+01 -.132E+00 -.304E-02 -.155E-02 0.900E-03
0.160E+03 -.146E+03 0.178E+02 -.162E+03 0.147E+03 -.181E+02 0.257E+01 -.113E+01 0.366E+00 -.305E-02 0.273E-02 0.159E-02
0.135E+03 -.208E+03 0.541E+01 -.136E+03 0.209E+03 -.591E+01 0.789E+00 -.134E+01 0.490E+00 -.437E-03 0.465E-02 -.223E-02
-.803E+00 -.590E+02 -.635E+02 -.280E+01 0.536E+02 0.631E+02 0.368E+01 0.552E+01 0.415E+00 0.669E-02 0.105E-01 -.220E-02
-.194E+03 0.473E+02 -.904E+02 0.195E+03 -.476E+02 0.910E+02 -.132E+01 0.445E+00 -.599E+00 0.428E-02 0.159E-02 -.111E-03
-.165E+03 0.934E+02 -.527E+02 0.167E+03 -.956E+02 0.532E+02 -.185E+01 0.221E+01 -.436E+00 0.251E-02 -.106E-02 0.100E-02
-.826E+02 -.107E+03 -.859E+00 0.869E+02 0.107E+03 -.453E+01 -.436E+01 -.599E+00 0.537E+01 -.551E-02 -.659E-03 0.280E-02
0.672E+02 -.216E+03 0.732E+02 -.683E+02 0.217E+03 -.736E+02 0.118E+01 -.983E+00 0.435E+00 -.294E-02 0.686E-03 -.702E-03
-.225E+02 -.184E+03 0.183E+03 0.227E+02 0.184E+03 -.184E+03 -.236E+00 -.698E+00 0.891E+00 0.147E-02 0.131E-02 -.178E-02
-.171E+03 -.553E+02 0.190E+03 0.172E+03 0.553E+02 -.191E+03 -.633E+00 -.245E-01 0.103E+01 0.122E-02 0.200E-02 -.108E-02
-.237E+03 0.625E+02 0.565E+02 0.238E+03 -.629E+02 -.570E+02 -.100E+01 0.331E+00 0.497E+00 0.255E-02 0.125E-02 -.141E-02
-.191E+03 0.580E+02 -.748E+02 0.192E+03 -.587E+02 0.755E+02 -.950E+00 0.785E+00 -.765E+00 0.620E-03 -.683E-03 0.962E-03
0.212E+03 0.289E+03 -.229E+02 -.214E+03 -.291E+03 0.230E+02 0.160E+01 0.205E+01 -.140E+00 -.352E-02 0.863E-03 -.354E-02
-.284E+02 -.521E+02 0.265E+01 0.297E+02 0.539E+02 -.319E+01 -.139E+01 -.192E+01 0.581E+00 -.655E-02 -.498E-02 0.206E-02
-.207E+02 -.303E+03 -.245E+03 0.137E+02 0.334E+03 0.274E+03 0.698E+01 -.315E+02 -.283E+02 -.875E-02 -.778E-02 -.694E-03
0.471E+03 0.104E+02 0.178E+03 -.521E+03 -.822E+00 -.201E+03 0.506E+02 -.937E+01 0.227E+02 -.307E-02 0.578E-02 0.105E-02
-.150E+03 0.431E+03 -.209E+03 0.177E+03 -.474E+03 0.234E+03 -.266E+02 0.426E+02 -.252E+02 0.214E-02 -.436E-03 0.249E-02
0.348E+03 -.306E+03 0.225E+03 -.379E+03 0.346E+03 -.248E+03 0.309E+02 -.402E+02 0.234E+02 0.441E-02 -.543E-02 0.128E-02
-.403E+03 0.228E+03 -.215E+03 0.452E+03 -.243E+03 0.237E+03 -.489E+02 0.159E+02 -.214E+02 -.612E-02 0.385E-02 0.129E-02
-.677E+02 0.617E+02 -.454E+02 0.720E+02 -.646E+02 0.479E+02 -.430E+01 0.304E+01 -.260E+01 -.483E-03 0.699E-03 -.438E-03
0.820E+02 -.411E+02 0.456E+02 -.862E+02 0.439E+02 -.482E+02 0.439E+01 -.284E+01 0.263E+01 0.175E-03 -.270E-03 0.389E-03
0.781E+02 -.549E+02 0.146E+02 -.840E+02 0.554E+02 -.159E+02 0.579E+01 -.712E+00 0.136E+01 0.115E-03 0.451E-03 0.614E-03
0.527E+02 -.896E+02 0.841E+01 -.550E+02 0.950E+02 -.935E+01 0.219E+01 -.530E+01 0.875E+00 0.525E-03 0.620E-03 -.118E-03
-.883E+02 0.233E+02 -.378E+02 0.939E+02 -.240E+02 0.391E+02 -.562E+01 0.591E+00 -.138E+01 0.567E-03 0.695E-03 0.186E-04
-.740E+02 0.548E+02 -.192E+02 0.765E+02 -.603E+02 0.204E+02 -.256E+01 0.534E+01 -.117E+01 0.314E-03 0.461E-03 0.163E-04
0.543E+02 -.784E+02 0.112E+02 -.590E+02 0.817E+02 -.106E+02 0.463E+01 -.335E+01 -.585E+00 -.160E-03 -.434E-05 0.226E-03
0.714E+01 -.664E+02 0.690E+02 -.830E+01 0.702E+02 -.730E+02 0.120E+01 -.379E+01 0.412E+01 0.301E-03 -.407E-04 0.210E-03
-.848E+02 0.406E+02 0.131E+02 0.895E+02 -.439E+02 -.134E+02 -.463E+01 0.337E+01 0.323E+00 0.175E-03 0.418E-03 -.630E-04
-.616E+02 0.393E+02 -.549E+02 0.629E+02 -.429E+02 0.591E+02 -.136E+01 0.354E+01 -.432E+01 0.195E-03 0.299E-03 0.295E-03
0.745E+02 0.102E+03 -.885E+01 -.788E+02 -.108E+03 0.937E+01 0.437E+01 0.598E+01 -.539E+00 -.155E-02 -.960E-03 -.430E-03
-.593E+02 -.122E+02 0.741E+02 0.627E+02 0.125E+02 -.788E+02 -.337E+01 -.296E+00 0.465E+01 -.658E-04 0.280E-03 0.323E-03
-----------------------------------------------------------------------------------------------
-.747E+01 0.183E+02 0.169E+02 -.220E-12 -.195E-13 0.142E-12 0.753E+01 -.184E+02 -.169E+02 -.357E-01 0.208E-01 -.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26499 5.55141 0.25274 -0.164409 -0.157135 0.007736
20.44344 6.46926 0.37807 -0.051929 0.133034 -0.023506
21.47778 5.76362 1.01305 0.107531 -0.001134 0.024792
20.98600 4.38324 1.31879 -0.027602 -0.245670 0.059194
22.71985 6.33691 1.28125 0.035258 0.102981 -0.018670
22.84795 7.67640 0.89314 0.075889 -0.139901 0.061325
21.81594 8.38804 0.28211 -0.155467 0.013568 -0.039321
20.57422 7.80454 39.99041 0.071071 0.053512 -0.007758
22.28956 9.79099 0.05747 -0.105337 -0.118031 -0.052168
24.02254 8.58534 1.04553 -0.050345 -0.161352 0.054300
24.45340 11.04437 0.57663 -0.098286 -0.159571 -0.075426
23.90212 12.31982 0.35062 -0.008738 0.013045 0.027885
24.72150 13.44492 0.38399 0.067090 0.103880 -0.010740
26.09096 13.33307 0.62299 0.077529 0.094698 -0.051024
26.63188 12.07347 0.88209 0.053348 0.143675 -0.006961
25.82989 10.93777 0.84400 0.029355 0.027463 0.033983
27.80080 14.65701 39.60024 -0.083588 -0.053967 -0.010470
27.54415 15.62279 38.62304 -0.011927 -0.031815 0.010116
28.40670 15.74520 37.53054 -0.054619 0.020932 0.000056
29.52797 14.91855 37.41988 -0.039019 -0.028280 0.025869
29.81607 14.01078 38.44130 -0.003523 -0.027036 0.048644
28.96798 13.88974 39.54647 -0.026511 0.013299 -0.005082
19.67301 4.34691 0.84062 0.065600 0.114193 -0.037407
23.63270 9.86567 0.54767 -0.110603 -0.102226 0.042728
26.85117 14.50677 0.62279 0.052286 -0.071177 0.062303
18.16369 5.74452 39.76324 -0.021538 0.204779 -0.076847
21.55591 3.45090 1.86511 0.177675 0.083333 0.034325
21.63705 10.69034 39.55193 0.099842 0.076001 0.005920
25.10652 8.26703 1.51071 0.005590 0.090146 0.013462
23.52211 5.77290 1.76672 -0.035445 0.123480 -0.046886
19.75391 8.33883 39.49917 0.156632 0.021788 0.077748
22.84964 12.45339 0.11482 -0.025587 -0.135979 0.074722
24.30339 14.43686 0.21564 -0.061830 0.026032 -0.062738
27.68419 11.96656 1.13287 0.062996 -0.023667 -0.039111
26.29624 9.97971 1.04658 -0.121167 -0.093939 -0.002817
26.66253 16.25817 38.72742 -0.028805 -0.063627 -0.057006
28.17748 16.47008 36.74522 0.036975 0.005044 0.046190
30.69922 13.37110 38.38109 0.032470 0.059375 -0.007581
29.21645 13.21095 0.36240 -0.026287 -0.038750 -0.066120
19.07285 3.52575 0.91416 0.054119 0.085429 -0.022803
30.16858 14.97667 36.53932 0.051310 0.043571 0.009143
-----------------------------------------------------------------------------------
total drift: 0.024428 -0.018254 -0.001640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.2981746824 eV
energy without entropy= -292.3099603281 energy(sigma->0) = -292.30210323
d Force = 0.1532802E-01[ 0.103E-01, 0.203E-01] d Energy = 0.1529548E-01 0.325E-04
d Force =-0.1308556E+02[-0.131E+02,-0.131E+02] d Ewald =-0.1308554E+02-0.165E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015295 1 .order -0.015328 -0.020311 -0.010346
(g-gl).g = 0.835E-01 g.g = 0.867E-01 gl.gl = 0.143E+00
g(Force) = 0.867E-01 g(Stress)= 0.000E+00 ortho =-0.536E-03
gamma = 0.58300
trial = 0.23508
opt step = 0.47914 (harmonic = 0.47914) maximal distance =0.02115511
next E = -292.303578 (d E = -0.02070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7102529E-04 (-0.3013701E+00)
number of electron 140.0000136 magnetization
augmentation part 5.9211915 magnetization
free energy = -0.292298105118E+03 energy without entropy= -0.292309866564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5117406E-02 (-0.6873326E-02)
number of electron 140.0000136 magnetization
augmentation part 5.9208278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
0.9967
free energy = -0.292303222524E+03 energy without entropy= -0.292314974057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.4396495E-05 (-0.1895548E-03)
number of electron 140.0000136 magnetization
augmentation part 5.9214075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
0.9922 2.0294
free energy = -0.292303218128E+03 energy without entropy= -0.292314970184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2426879E-03 (-0.9459038E-04)
number of electron 140.0000136 magnetization
augmentation part 5.9214856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
2.2856 0.9325 0.9325
free energy = -0.292303460816E+03 energy without entropy= -0.292315216316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3483902E-04 (-0.2522441E-04)
number of electron 140.0000136 magnetization
augmentation part 5.9215262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
2.4126 1.1171 1.1171 0.8103
free energy = -0.292303495655E+03 energy without entropy= -0.292315247468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2915456E-05 (-0.4387437E-05)
number of electron 140.0000136 magnetization
augmentation part 5.9215262 magnetization
free energy = -0.292303498570E+03 energy without entropy= -0.292315247354E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3573 2 -60.4620 3 -60.4562 4 -62.3365 5 -60.3502
6 -60.4624 7 -60.4794 8 -60.3707 9 -62.4103 10 -62.3891
11 -60.4664 12 -59.2406 13 -59.1447 14 -60.5118 15 -59.1838
16 -59.2089 17 -60.4148 18 -59.0136 19 -59.0403 20 -58.9355
21 -59.0531 22 -59.0685 23 -75.6174 24 -75.9377 25 -81.5380
26 -80.9410 27 -80.8979 28 -81.0659 29 -81.0474 30 -43.1792
31 -43.1855 32 -42.3405 33 -42.4665 34 -42.6068 35 -42.3144
36 -42.3371 37 -42.2724 38 -42.2925 39 -42.4913 40 -45.4153
41 -42.2487
E-fermi : -5.7137 XC(G=0): -0.1304 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4445 2.00000
2 -27.3520 2.00000
3 -26.9829 2.00000
4 -26.9361 2.00000
5 -26.8398 2.00000
6 -24.7721 2.00000
7 -24.5269 2.00000
8 -22.8413 2.00000
9 -21.7752 2.00000
10 -21.3791 2.00000
11 -20.7053 2.00000
12 -20.0815 2.00000
13 -19.2638 2.00000
14 -18.9753 2.00000
15 -18.6907 2.00000
16 -18.5088 2.00000
17 -17.6256 2.00000
18 -17.6111 2.00000
19 -16.8058 2.00000
20 -16.1263 2.00000
21 -15.9640 2.00000
22 -15.3618 2.00000
23 -15.2538 2.00000
24 -15.0894 2.00000
25 -14.9638 2.00000
26 -14.4433 2.00000
27 -13.7855 2.00000
28 -13.6612 2.00000
29 -13.3129 2.00000
30 -12.8913 2.00000
31 -12.5070 2.00000
32 -12.3959 2.00000
33 -12.2069 2.00000
34 -11.9986 2.00000
35 -11.8886 2.00000
36 -11.8543 2.00000
37 -11.8410 2.00000
38 -11.5098 2.00000
39 -11.4000 2.00000
40 -11.2157 2.00000
41 -11.1696 2.00000
42 -11.0291 2.00000
43 -10.9612 2.00000
44 -10.8081 2.00000
45 -10.6606 2.00000
46 -10.5420 2.00000
47 -10.4816 2.00000
48 -10.3713 2.00000
49 -10.3313 2.00000
50 -10.2162 2.00000
51 -10.1396 2.00000
52 -9.8622 2.00000
53 -9.4577 2.00000
54 -9.1534 2.00000
55 -9.0687 2.00000
56 -8.8102 2.00000
57 -8.5515 2.00000
58 -8.0866 2.00000
59 -7.8460 2.00000
60 -7.7436 2.00000
61 -7.6191 2.00000
62 -7.3753 2.00000
63 -7.2234 2.00000
64 -7.1584 2.00000
65 -6.7735 2.00000
66 -6.7226 2.00000
67 -6.6384 2.00000
68 -6.5294 2.00000
69 -6.2914 2.00034
70 -5.8820 1.99966
71 -4.2609 -0.00000
72 -3.2868 -0.00000
73 -2.9610 -0.00000
74 -1.7340 -0.00000
75 -1.5877 -0.00000
76 -1.3436 -0.00000
77 -1.3231 -0.00000
78 -0.8086 -0.00000
79 -0.5902 -0.00000
80 -0.4636 -0.00000
81 -0.2372 0.00000
82 -0.1812 0.00000
83 -0.1510 0.00000
84 -0.1267 0.00000
85 -0.0579 0.00000
86 -0.0290 0.00000
87 0.0025 0.00000
88 0.0280 0.00000
89 0.0654 0.00000
90 0.0825 0.00000
91 0.0938 0.00000
92 0.1072 0.00000
93 0.1109 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.001 0.009
13.917 18.515 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.570 0.002 0.005 8.944 -0.003 -0.010
0.000 0.001 0.002 -4.572 -0.007 -0.003 8.950 0.010
-0.002 -0.003 0.005 -0.007 -4.581 -0.010 0.010 8.962
0.011 0.014 8.944 -0.003 -0.010 -19.657 0.004 0.019
-0.001 -0.001 -0.003 8.950 0.010 0.004 -19.672 -0.014
0.009 0.011 -0.010 0.010 8.962 0.019 -0.014 -19.684
total augmentation occupancy for first ion, spin component: 1
9.034 -4.307 -0.100 -0.184 -0.574 -0.018 -0.042 -0.128
-4.307 2.208 0.114 0.105 0.379 0.012 0.027 0.082
-0.100 0.114 1.585 -0.161 0.015 0.147 -0.029 -0.009
-0.184 0.105 -0.161 1.287 0.295 -0.029 0.104 0.050
-0.574 0.379 0.015 0.295 1.904 -0.009 0.050 0.197
-0.018 0.012 0.147 -0.029 -0.009 0.015 -0.004 -0.002
-0.042 0.027 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.128 0.082 -0.009 0.050 0.197 -0.002 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10291.28806 11840.40379 35.26003 4729.14297 -3410.41364 716.62432
Hartree 11211.98580 12850.76901 3038.85498 4588.70096 -2560.12890 273.23635
E(xc) -555.07075 -555.89824 -564.26933 -0.57987 -3.94916 2.37859
Local -23003.66849-26229.19776 -4726.64723 -9356.97561 5898.76968 -946.18895
n-local -261.26105 -259.25699 -246.46544 4.15025 6.64151 -7.54894
augment 27.57350 29.41350 27.29393 1.78077 0.37855 0.14428
Kinetic 2280.23392 2313.77525 2426.73099 32.49285 68.35796 -38.17472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5191490 -8.5915881 -7.8422293 -1.2876818 -0.3439908 0.4709247
in kB -0.1882345 -0.2150820 -0.1963225 -0.0322359 -0.0086115 0.0117891
external PRESSURE = -0.1998797 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.394E+02 0.297E+02 -.107E+03 -.358E+02 -.301E+02 -.261E+01 -.361E+01 0.304E+00 -.715E-02 -.348E-02 -.130E-02
0.121E+03 -.213E+01 0.522E+02 -.121E+03 0.322E+01 -.527E+02 0.218E+00 -.991E+00 0.505E+00 -.129E-02 -.131E-02 0.517E-03
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0.131E+01 0.115E+03 -.390E+02 0.156E+01 -.112E+03 0.389E+02 -.263E+01 -.357E+01 0.292E+00 -.688E-02 0.342E-03 -.313E-02
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0.117E+03 -.176E+02 0.545E+02 -.118E+03 0.175E+02 -.549E+02 0.113E+01 0.406E-01 0.411E+00 -.718E-03 0.181E-02 -.219E-03
0.204E+03 -.776E+02 0.107E+03 -.207E+03 0.792E+02 -.108E+03 0.241E+01 -.168E+01 0.142E+01 0.189E-02 0.110E-02 0.175E-02
0.937E+02 -.101E+02 0.407E+02 -.958E+02 0.617E+01 -.404E+02 0.189E+01 0.381E+01 -.294E+00 0.152E-02 -.461E-02 0.288E-02
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0.160E+03 -.146E+03 0.173E+02 -.162E+03 0.147E+03 -.176E+02 0.261E+01 -.123E+01 0.377E+00 -.283E-02 0.335E-02 0.192E-02
0.135E+03 -.207E+03 0.576E+01 -.135E+03 0.209E+03 -.624E+01 0.779E+00 -.142E+01 0.493E+00 0.405E-04 0.553E-02 -.216E-02
0.145E+00 -.573E+02 -.627E+02 -.386E+01 0.517E+02 0.622E+02 0.368E+01 0.554E+01 0.438E+00 0.747E-02 0.116E-01 -.224E-02
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0.668E+02 -.216E+03 0.730E+02 -.680E+02 0.217E+03 -.734E+02 0.117E+01 -.102E+01 0.471E+00 -.270E-02 0.109E-02 -.675E-03
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-.236E+03 0.622E+02 0.563E+02 0.237E+03 -.625E+02 -.567E+02 -.102E+01 0.325E+00 0.534E+00 0.282E-02 0.169E-02 -.141E-02
-.191E+03 0.576E+02 -.747E+02 0.192E+03 -.583E+02 0.754E+02 -.988E+00 0.793E+00 -.763E+00 0.101E-02 -.159E-03 0.964E-03
0.212E+03 0.290E+03 -.227E+02 -.214E+03 -.292E+03 0.228E+02 0.165E+01 0.209E+01 -.120E+00 -.527E-02 -.387E-03 -.396E-02
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0.471E+03 0.907E+01 0.178E+03 -.522E+03 0.944E+00 -.201E+03 0.505E+02 -.987E+01 0.228E+02 -.497E-02 0.421E-02 0.911E-03
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0.348E+03 -.306E+03 0.226E+03 -.379E+03 0.346E+03 -.249E+03 0.309E+02 -.401E+02 0.235E+02 0.456E-02 -.556E-02 0.182E-02
-.403E+03 0.227E+03 -.216E+03 0.452E+03 -.243E+03 0.237E+03 -.488E+02 0.158E+02 -.214E+02 -.637E-02 0.447E-02 0.122E-02
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0.822E+02 -.412E+02 0.456E+02 -.865E+02 0.441E+02 -.482E+02 0.442E+01 -.286E+01 0.263E+01 0.430E-04 -.392E-03 0.424E-03
0.783E+02 -.548E+02 0.140E+02 -.842E+02 0.554E+02 -.153E+02 0.582E+01 -.670E+00 0.133E+01 0.136E-03 0.602E-03 0.718E-03
0.529E+02 -.898E+02 0.864E+01 -.552E+02 0.953E+02 -.962E+01 0.223E+01 -.535E+01 0.898E+00 0.656E-03 0.843E-03 -.821E-04
-.885E+02 0.235E+02 -.378E+02 0.943E+02 -.241E+02 0.392E+02 -.566E+01 0.626E+00 -.140E+01 0.737E-03 0.923E-03 0.305E-04
-.739E+02 0.548E+02 -.193E+02 0.764E+02 -.602E+02 0.205E+02 -.252E+01 0.538E+01 -.119E+01 0.415E-03 0.599E-03 0.228E-04
0.544E+02 -.784E+02 0.111E+02 -.591E+02 0.817E+02 -.105E+02 0.465E+01 -.335E+01 -.601E+00 -.493E-04 0.703E-04 0.263E-03
0.711E+01 -.666E+02 0.688E+02 -.829E+01 0.704E+02 -.729E+02 0.121E+01 -.382E+01 0.412E+01 0.377E-03 -.328E-04 0.280E-03
-.849E+02 0.405E+02 0.130E+02 0.896E+02 -.438E+02 -.133E+02 -.465E+01 0.337E+01 0.312E+00 0.183E-03 0.559E-03 -.607E-04
-.616E+02 0.392E+02 -.549E+02 0.629E+02 -.428E+02 0.592E+02 -.136E+01 0.353E+01 -.433E+01 0.289E-03 0.494E-03 0.278E-03
0.743E+02 0.102E+03 -.869E+01 -.785E+02 -.107E+03 0.919E+01 0.432E+01 0.591E+01 -.523E+00 -.190E-02 -.116E-02 -.534E-03
-.594E+02 -.122E+02 0.742E+02 0.629E+02 0.126E+02 -.789E+02 -.339E+01 -.300E+00 0.467E+01 -.579E-04 0.342E-03 0.389E-03
-----------------------------------------------------------------------------------------------
-.706E+01 0.196E+02 0.167E+02 0.114E-12 0.105E-12 0.142E-13 0.713E+01 -.196E+02 -.167E+02 -.430E-01 0.232E-01 -.297E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26743 5.55391 0.25330 -0.084538 0.000875 -0.015925
20.44698 6.47322 0.37850 -0.074624 0.095181 -0.024584
21.48105 5.76771 1.01248 0.042996 -0.041046 0.016818
20.98584 4.38743 1.31735 0.222181 -0.364790 0.189767
22.72312 6.34069 1.28084 0.001017 0.059166 -0.016408
22.85077 7.67758 0.89270 -0.005004 -0.094679 0.027239
21.81730 8.39034 0.28183 -0.090233 -0.026537 -0.013172
20.57736 7.80884 39.99077 0.049598 -0.012003 0.009105
22.29106 9.79080 0.05734 -0.184827 -0.120340 -0.072385
24.02153 8.58608 1.04605 0.057274 -0.226262 0.106782
24.45063 11.04196 0.57624 0.005415 -0.088579 -0.047759
23.89765 12.31966 0.35122 0.088064 -0.144817 0.060170
24.71885 13.44298 0.38087 0.128238 -0.043363 0.015530
26.08977 13.32949 0.61902 -0.032675 -0.042606 -0.032958
26.63235 12.07014 0.88143 -0.095845 0.115385 -0.044124
25.83067 10.93399 0.84432 -0.165535 0.080396 -0.009680
27.79649 14.65226 39.59993 0.031345 -0.025193 -0.112866
27.54239 15.62100 38.62194 0.022581 -0.113490 0.064627
28.40720 15.74515 37.53020 -0.112812 0.017958 0.072743
29.52788 14.91945 37.41938 -0.047977 -0.051130 0.075774
29.81655 14.01151 38.44031 -0.050684 -0.027301 0.108793
28.96807 13.88768 39.54623 -0.089421 0.059518 -0.026338
19.67524 4.35074 0.83914 -0.078847 -0.100636 -0.012757
23.62967 9.86270 0.54924 0.017649 0.066971 0.038392
26.84597 14.49830 0.61965 0.149655 0.095523 0.056305
18.16870 5.75530 39.76328 -0.086662 0.149343 -0.085039
21.56235 3.45633 1.86642 0.017123 0.236267 -0.081212
21.63871 10.69018 39.55061 0.109609 0.079171 0.007619
25.10677 8.26819 1.51248 -0.064838 0.117030 -0.016836
23.52424 5.77883 1.76653 0.006852 0.086109 -0.021693
19.75809 8.34312 39.50203 0.108595 0.049772 0.046842
22.84402 12.44654 0.12255 -0.054765 -0.094904 0.052446
24.30035 14.43014 0.21114 -0.092586 0.158321 -0.075351
27.68087 11.95959 1.13299 0.170099 -0.003499 -0.017962
26.28950 9.97360 1.04850 -0.079745 -0.101384 0.002971
26.66041 16.25423 38.72834 -0.046376 -0.038944 -0.070169
28.17848 16.47196 36.74836 0.030595 0.029777 0.009666
30.70032 13.37392 38.38200 0.055502 0.044980 -0.015835
29.21676 13.21042 0.36346 -0.018692 -0.044761 -0.074896
19.07275 3.52631 0.91180 0.153258 0.214482 -0.029885
30.16819 14.97809 36.54104 0.089041 0.050038 -0.043756
-----------------------------------------------------------------------------------
total drift: 0.028095 -0.024209 -0.000836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3034985702 eV
energy without entropy= -292.3152473537 energy(sigma->0) = -292.30741483
d Force = 0.5367861E-02[-0.488E-05, 0.107E-01] d Energy = 0.5323888E-02 0.440E-04
d Force =-0.1359607E+02[-0.136E+02,-0.136E+02] d Ewald =-0.1359605E+02-0.198E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.5876515E-02 (-0.1731995E+00)
number of electron 140.0000131 magnetization
augmentation part 5.9249996 magnetization
free energy = -0.292309372170E+03 energy without entropy= -0.292321137799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2929853E-02 (-0.4081139E-02)
number of electron 140.0000131 magnetization
augmentation part 5.9256607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
1.0008
free energy = -0.292312302024E+03 energy without entropy= -0.292324052633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9924063E-05 (-0.1326513E-03)
number of electron 140.0000131 magnetization
augmentation part 5.9253133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
0.9958 1.9336
free energy = -0.292312311948E+03 energy without entropy= -0.292324062262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9112873E-04 (-0.4918709E-04)
number of electron 140.0000131 magnetization
augmentation part 5.9257778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
2.2801 0.9334 0.9334
free energy = -0.292312403076E+03 energy without entropy= -0.292324156025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1894935E-04 (-0.1286871E-04)
number of electron 140.0000131 magnetization
augmentation part 5.9255421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
2.3833 1.0872 1.0872 0.8405
free energy = -0.292312422026E+03 energy without entropy= -0.292324171332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3647962E-05 (-0.2058535E-05)
number of electron 140.0000131 magnetization
augmentation part 5.9255421 magnetization
free energy = -0.292312425674E+03 energy without entropy= -0.292324172993E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3583 2 -60.4544 3 -60.4474 4 -62.3544 5 -60.3390
6 -60.4552 7 -60.4730 8 -60.3586 9 -62.3984 10 -62.3833
11 -60.4481 12 -59.2276 13 -59.1367 14 -60.5018 15 -59.1764
16 -59.1965 17 -60.4089 18 -59.0094 19 -59.0370 20 -58.9340
21 -59.0491 22 -59.0640 23 -75.6141 24 -75.9120 25 -81.5332
26 -80.9401 27 -80.9515 28 -81.0574 29 -81.0567 30 -43.1875
31 -43.1917 32 -42.3160 33 -42.4491 34 -42.5866 35 -42.2833
36 -42.3269 37 -42.2768 38 -42.2895 39 -42.4809 40 -45.4406
41 -42.2361
E-fermi : -5.7073 XC(G=0): -0.1300 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4530 2.00000
2 -27.3821 2.00000
3 -26.9989 2.00000
4 -26.9417 2.00000
5 -26.9001 2.00000
6 -24.7574 2.00000
7 -24.5319 2.00000
8 -22.8450 2.00000
9 -21.7655 2.00000
10 -21.3780 2.00000
11 -20.6935 2.00000
12 -20.0973 2.00000
13 -19.2565 2.00000
14 -18.9562 2.00000
15 -18.6888 2.00000
16 -18.5048 2.00000
17 -17.6168 2.00000
18 -17.6109 2.00000
19 -16.7968 2.00000
20 -16.1153 2.00000
21 -15.9624 2.00000
22 -15.3567 2.00000
23 -15.2571 2.00000
24 -15.0845 2.00000
25 -14.9579 2.00000
26 -14.4325 2.00000
27 -13.7821 2.00000
28 -13.6574 2.00000
29 -13.3059 2.00000
30 -12.8863 2.00000
31 -12.5038 2.00000
32 -12.3881 2.00000
33 -12.2043 2.00000
34 -11.9987 2.00000
35 -11.8958 2.00000
36 -11.8553 2.00000
37 -11.8444 2.00000
38 -11.5130 2.00000
39 -11.3973 2.00000
40 -11.2117 2.00000
41 -11.1746 2.00000
42 -11.0445 2.00000
43 -10.9548 2.00000
44 -10.8054 2.00000
45 -10.6746 2.00000
46 -10.5318 2.00000
47 -10.4895 2.00000
48 -10.3703 2.00000
49 -10.3529 2.00000
50 -10.2080 2.00000
51 -10.1368 2.00000
52 -9.8579 2.00000
53 -9.4518 2.00000
54 -9.1433 2.00000
55 -9.0640 2.00000
56 -8.8061 2.00000
57 -8.5467 2.00000
58 -8.0796 2.00000
59 -7.8530 2.00000
60 -7.7552 2.00000
61 -7.6203 2.00000
62 -7.3860 2.00000
63 -7.2249 2.00000
64 -7.1517 2.00000
65 -6.7629 2.00000
66 -6.7255 2.00000
67 -6.6424 2.00000
68 -6.5265 2.00000
69 -6.2853 2.00034
70 -5.8755 1.99966
71 -4.2581 -0.00000
72 -3.2699 -0.00000
73 -2.9472 -0.00000
74 -1.7283 -0.00000
75 -1.5688 -0.00000
76 -1.3393 -0.00000
77 -1.3158 -0.00000
78 -0.8095 -0.00000
79 -0.5891 -0.00000
80 -0.4592 -0.00000
81 -0.2398 0.00000
82 -0.1775 0.00000
83 -0.1461 0.00000
84 -0.1240 0.00000
85 -0.0559 0.00000
86 -0.0362 0.00000
87 0.0032 0.00000
88 0.0343 0.00000
89 0.0665 0.00000
90 0.0848 0.00000
91 0.0947 0.00000
92 0.1078 0.00000
93 0.1090 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.001 0.009
13.917 18.514 -0.005 0.001 -0.003 0.014 -0.001 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.001 0.002 -4.572 -0.007 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.007 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.658 0.004 0.019
-0.001 -0.001 -0.004 8.951 0.010 0.004 -19.673 -0.014
0.009 0.012 -0.010 0.010 8.962 0.019 -0.014 -19.685
total augmentation occupancy for first ion, spin component: 1
9.017 -4.297 -0.095 -0.186 -0.574 -0.017 -0.043 -0.128
-4.297 2.202 0.111 0.106 0.378 0.012 0.027 0.081
-0.095 0.111 1.585 -0.162 0.011 0.147 -0.029 -0.010
-0.186 0.106 -0.162 1.287 0.294 -0.029 0.104 0.050
-0.574 0.378 0.011 0.294 1.900 -0.009 0.050 0.197
-0.017 0.012 0.147 -0.029 -0.009 0.015 -0.005 -0.003
-0.043 0.027 -0.029 0.104 0.050 -0.005 0.010 0.008
-0.128 0.081 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10297.14407 11845.31300 35.76351 4731.08659 -3415.88957 717.95210
Hartree 11218.05566 12854.51180 3040.44024 4590.64645 -2563.38228 274.23320
E(xc) -555.14385 -555.97084 -564.34658 -0.57922 -3.95659 2.37883
Local -23015.53592-26237.50752 -4728.75098 -9360.96028 5907.07098 -948.41166
n-local -261.34292 -259.39591 -246.53644 4.17629 6.66533 -7.57775
augment 27.57773 29.41986 27.29917 1.78599 0.38827 0.13876
Kinetic 2280.64710 2314.34142 2427.01544 32.68757 68.54008 -38.16762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1982666 -7.8883347 -7.7158007 -1.1566099 -0.5637840 0.5458577
in kB -0.1802016 -0.1974767 -0.1931575 -0.0289546 -0.0141138 0.0136650
external PRESSURE = -0.1902786 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.407E+02 0.293E+02 -.107E+03 -.371E+02 -.296E+02 -.259E+01 -.355E+01 0.291E+00 -.820E-03 -.504E-02 0.173E-02
0.121E+03 -.130E+01 0.518E+02 -.121E+03 0.226E+01 -.523E+02 0.265E+00 -.104E+01 0.525E+00 0.144E-02 -.178E-02 0.181E-02
-.427E+02 0.111E+03 -.501E+02 0.437E+02 -.111E+03 0.504E+02 -.109E+01 -.695E-01 -.392E+00 0.202E-02 -.369E-02 0.187E-02
0.372E+01 0.114E+03 -.376E+02 -.114E+01 -.111E+03 0.372E+02 -.257E+01 -.351E+01 0.293E+00 0.524E-02 -.132E-01 0.612E-02
-.143E+03 0.164E+03 -.105E+03 0.146E+03 -.165E+03 0.106E+03 -.247E+01 0.163E+01 -.142E+01 0.591E-03 -.113E-02 0.533E-03
-.526E+02 0.101E+03 -.477E+02 0.528E+02 -.102E+03 0.481E+02 -.297E+00 0.109E+01 -.435E+00 0.723E-03 -.570E-02 0.206E-02
0.116E+03 -.173E+02 0.541E+02 -.117E+03 0.172E+02 -.545E+02 0.118E+01 0.366E-01 0.411E+00 -.208E-02 -.305E-02 0.622E-03
0.205E+03 -.771E+02 0.107E+03 -.207E+03 0.788E+02 -.108E+03 0.238E+01 -.170E+01 0.143E+01 0.341E-02 -.159E-02 0.287E-02
0.940E+02 -.989E+01 0.411E+02 -.960E+02 0.599E+01 -.409E+02 0.192E+01 0.384E+01 -.267E+00 -.166E-03 -.620E-02 0.237E-02
-.366E+02 0.816E+02 -.416E+02 0.335E+02 -.847E+02 0.415E+02 0.304E+01 0.306E+01 0.764E-01 -.223E-02 -.527E-02 0.175E-02
-.174E+02 -.453E+02 -.913E+01 0.212E+02 0.508E+02 0.915E+01 -.385E+01 -.554E+01 -.496E-01 -.262E-02 -.439E-02 0.124E-02
0.159E+03 -.146E+03 0.169E+02 -.162E+03 0.147E+03 -.172E+02 0.261E+01 -.124E+01 0.357E+00 -.132E-02 -.217E-02 0.212E-02
0.135E+03 -.207E+03 0.610E+01 -.136E+03 0.209E+03 -.658E+01 0.717E+00 -.143E+01 0.475E+00 0.233E-02 0.122E-02 -.785E-03
0.296E+00 -.571E+02 -.619E+02 -.400E+01 0.515E+02 0.615E+02 0.368E+01 0.555E+01 0.458E+00 0.368E-02 0.425E-02 -.164E-02
-.194E+03 0.475E+02 -.905E+02 0.195E+03 -.478E+02 0.911E+02 -.137E+01 0.311E+00 -.635E+00 0.564E-03 0.199E-02 -.913E-03
-.165E+03 0.928E+02 -.527E+02 0.167E+03 -.949E+02 0.532E+02 -.197E+01 0.218E+01 -.474E+00 -.175E-02 -.262E-02 0.627E-03
-.825E+02 -.106E+03 0.105E+00 0.869E+02 0.107E+03 -.557E+01 -.432E+01 -.583E+00 0.539E+01 -.586E-03 0.615E-03 -.969E-03
0.669E+02 -.216E+03 0.730E+02 -.680E+02 0.217E+03 -.734E+02 0.113E+01 -.101E+01 0.444E+00 0.105E-03 -.192E-03 -.856E-03
-.225E+02 -.184E+03 0.182E+03 0.226E+02 0.185E+03 -.183E+03 -.244E+00 -.721E+00 0.934E+00 0.366E-03 0.151E-02 -.335E-03
-.171E+03 -.554E+02 0.190E+03 0.172E+03 0.554E+02 -.191E+03 -.627E+00 -.221E-01 0.104E+01 0.115E-02 0.128E-02 0.211E-03
-.237E+03 0.621E+02 0.562E+02 0.238E+03 -.624E+02 -.567E+02 -.102E+01 0.334E+00 0.511E+00 0.157E-02 0.124E-02 -.389E-07
-.191E+03 0.575E+02 -.748E+02 0.192E+03 -.582E+02 0.756E+02 -.975E+00 0.756E+00 -.766E+00 0.819E-03 0.121E-02 -.118E-02
0.212E+03 0.290E+03 -.224E+02 -.213E+03 -.292E+03 0.225E+02 0.152E+01 0.206E+01 -.134E+00 -.285E-02 -.119E-01 0.131E-02
-.286E+02 -.528E+02 0.109E+01 0.299E+02 0.546E+02 -.145E+01 -.128E+01 -.185E+01 0.391E+00 -.383E-02 -.528E-02 0.304E-02
-.216E+02 -.303E+03 -.245E+03 0.149E+02 0.335E+03 0.273E+03 0.687E+01 -.316E+02 -.284E+02 0.159E-02 -.979E-03 -.415E-03
0.471E+03 0.795E+01 0.178E+03 -.521E+03 0.243E+01 -.201E+03 0.504E+02 -.103E+02 0.228E+02 -.178E-02 0.174E-02 0.144E-02
-.152E+03 0.431E+03 -.210E+03 0.179E+03 -.474E+03 0.236E+03 -.274E+02 0.423E+02 -.254E+02 0.254E-02 0.506E-04 0.143E-02
0.348E+03 -.306E+03 0.226E+03 -.379E+03 0.347E+03 -.250E+03 0.307E+02 -.403E+02 0.234E+02 0.323E-02 -.661E-02 0.184E-02
-.404E+03 0.227E+03 -.216E+03 0.453E+03 -.243E+03 0.238E+03 -.490E+02 0.156E+02 -.214E+02 -.763E-02 -.296E-02 0.294E-02
-.678E+02 0.618E+02 -.456E+02 0.722E+02 -.648E+02 0.483E+02 -.434E+01 0.305E+01 -.263E+01 -.498E-03 -.904E-03 0.997E-04
0.823E+02 -.413E+02 0.456E+02 -.867E+02 0.443E+02 -.482E+02 0.443E+01 -.288E+01 0.263E+01 0.535E-03 -.719E-03 0.647E-03
0.782E+02 -.549E+02 0.135E+02 -.841E+02 0.554E+02 -.148E+02 0.581E+01 -.640E+00 0.130E+01 -.610E-03 -.110E-03 0.455E-03
0.529E+02 -.897E+02 0.881E+01 -.552E+02 0.951E+02 -.978E+01 0.225E+01 -.532E+01 0.907E+00 0.102E-03 0.117E-02 -.159E-03
-.884E+02 0.236E+02 -.378E+02 0.941E+02 -.242E+02 0.392E+02 -.563E+01 0.650E+00 -.139E+01 0.111E-02 0.232E-03 0.186E-03
-.739E+02 0.546E+02 -.193E+02 0.762E+02 -.599E+02 0.205E+02 -.248E+01 0.536E+01 -.118E+01 0.195E-04 -.120E-02 0.335E-03
0.544E+02 -.783E+02 0.111E+02 -.591E+02 0.816E+02 -.106E+02 0.464E+01 -.334E+01 -.596E+00 0.141E-03 0.333E-03 -.135E-03
0.700E+01 -.667E+02 0.688E+02 -.817E+01 0.706E+02 -.729E+02 0.119E+01 -.383E+01 0.412E+01 0.171E-03 0.407E-03 -.172E-03
-.850E+02 0.404E+02 0.130E+02 0.897E+02 -.437E+02 -.133E+02 -.466E+01 0.335E+01 0.316E+00 0.557E-03 0.165E-03 -.549E-04
-.616E+02 0.392E+02 -.549E+02 0.630E+02 -.427E+02 0.592E+02 -.136E+01 0.352E+01 -.432E+01 0.619E-03 0.358E-03 -.533E-04
0.744E+02 0.102E+03 -.861E+01 -.787E+02 -.108E+03 0.911E+01 0.435E+01 0.596E+01 -.523E+00 0.182E-03 -.165E-02 0.462E-03
-.594E+02 -.123E+02 0.741E+02 0.629E+02 0.127E+02 -.787E+02 -.339E+01 -.308E+00 0.465E+01 0.511E-03 0.291E-03 -.329E-03
-----------------------------------------------------------------------------------------------
-.619E+01 0.202E+02 0.172E+02 -.348E-12 0.515E-13 0.384E-12 0.620E+01 -.201E+02 -.172E+02 0.654E-02 -.702E-01 0.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26787 5.55556 0.25345 -0.030791 0.089409 -0.027009
20.44827 6.47711 0.37844 -0.024496 -0.090672 0.047400
21.48378 5.76982 1.01233 -0.074141 -0.056929 -0.013346
20.98878 4.38518 1.31901 0.017217 0.150142 -0.071570
22.72527 6.34397 1.28034 -0.038222 -0.048357 0.002310
22.85256 7.67706 0.89279 -0.084010 0.032181 -0.033803
21.81695 8.39148 0.28147 0.048857 -0.069466 0.037512
20.58010 7.81149 39.99113 -0.023079 -0.035688 -0.001482
22.28951 9.78903 0.05626 -0.085734 -0.055212 -0.034446
24.02166 8.58346 1.04784 -0.063823 -0.074156 0.019393
24.44889 11.03916 0.57534 0.018047 -0.031881 -0.023055
23.89593 12.31757 0.35243 0.077554 -0.132327 0.047491
24.71887 13.44112 0.37905 -0.005267 -0.057036 -0.006846
26.08854 13.32657 0.61596 -0.015155 -0.007753 -0.016948
26.63134 12.06954 0.88039 -0.055568 -0.026426 -0.023511
25.82890 10.93261 0.84440 -0.130315 0.021860 -0.008738
27.79410 14.64881 39.59818 0.046359 -0.022428 -0.078686
27.54155 15.61827 38.62210 -0.037812 -0.062169 0.037227
28.40598 15.74537 37.53098 -0.065231 -0.020773 0.073355
29.52717 14.91933 37.42009 -0.036179 -0.026071 0.043785
29.81618 14.01161 38.44116 -0.036510 -0.019028 0.077984
28.96690 13.88714 39.54571 -0.068332 0.011196 0.004276
19.67562 4.35187 0.83800 0.010252 -0.043896 0.001139
23.62792 9.86167 0.55079 0.013458 0.012767 0.033447
26.84461 14.49406 0.61836 0.171259 0.142044 0.046854
18.17080 5.76440 39.76214 -0.074286 0.088514 -0.059172
21.56681 3.46313 1.86617 0.190364 -0.148709 0.118642
21.64129 10.69117 39.54984 0.060437 0.075654 -0.016206
25.10605 8.27054 1.51341 0.074417 0.042142 0.054142
23.52573 5.78389 1.76611 0.042025 0.057768 -0.001694
19.76232 8.34660 39.50453 0.063171 0.073548 0.018051
22.83959 12.44075 0.12834 -0.004051 -0.072251 0.052862
24.29710 14.42790 0.20717 -0.058640 0.125228 -0.060470
27.68103 11.95497 1.13283 0.112582 0.023796 -0.031924
26.28400 9.96822 1.04981 -0.082989 -0.015945 -0.009291
26.65838 16.25111 38.72798 -0.029545 -0.050265 -0.067837
28.17955 16.47360 36.75055 0.019360 0.039830 0.000343
30.70180 13.37639 38.38238 0.047606 0.043091 -0.007945
29.21670 13.20945 0.36312 -0.027743 -0.030174 -0.087227
19.07478 3.52961 0.90984 0.074254 0.122115 -0.024604
30.16915 14.97971 36.54156 0.064699 0.046326 -0.010405
-----------------------------------------------------------------------------------
total drift: 0.024027 -0.023782 0.000244
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3124256736 eV
energy without entropy= -292.3241729935 energy(sigma->0) = -292.31634145
d Force = 0.8904322E-02[ 0.376E-02, 0.141E-01] d Energy = 0.8927103E-02-0.228E-04
d Force =-0.1126932E+02[-0.113E+02,-0.113E+02] d Ewald =-0.1126931E+02-0.300E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008927 1 .order -0.008904 -0.014053 -0.003756
(g-gl).g = 0.488E-01 g.g = 0.495E-01 gl.gl = 0.867E-01
g(Force) = 0.495E-01 g(Stress)= 0.000E+00 ortho =-0.200E-04
gamma = 0.56301
trial = 0.28389
opt step = 0.38744 (harmonic = 0.38744) maximal distance =0.01242261
next E = -292.313088 (d E = -0.00959)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2759132E-03 (-0.2306040E-01)
number of electron 140.0000129 magnetization
augmentation part 5.9266968 magnetization
free energy = -0.292312697939E+03 energy without entropy= -0.292324451010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3983180E-03 (-0.5499648E-03)
number of electron 140.0000129 magnetization
augmentation part 5.9269633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
0.9935
free energy = -0.292313096257E+03 energy without entropy= -0.292324843996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3875330E-05 (-0.1769215E-04)
number of electron 140.0000129 magnetization
augmentation part 5.9268510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
0.9950 1.9271
free energy = -0.292313092382E+03 energy without entropy= -0.292324839945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1275896E-04 (-0.6757165E-05)
number of electron 140.0000129 magnetization
augmentation part 5.9270193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.2854 0.9299 0.9299
free energy = -0.292313105141E+03 energy without entropy= -0.292324853567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7162406E-05 (-0.1751101E-05)
number of electron 140.0000129 magnetization
augmentation part 5.9270193 magnetization
free energy = -0.292313112303E+03 energy without entropy= -0.292324859378E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3593 2 -60.4515 3 -60.4438 4 -62.3622 5 -60.3355
6 -60.4525 7 -60.4706 8 -60.3546 9 -62.3934 10 -62.3805
11 -60.4407 12 -59.2213 13 -59.1321 14 -60.4970 15 -59.1721
16 -59.1905 17 -60.4058 18 -59.0067 19 -59.0344 20 -58.9319
21 -59.0464 22 -59.0612 23 -75.6150 24 -75.9022 25 -81.5316
26 -80.9403 27 -80.9752 28 -81.0528 29 -81.0600 30 -43.1911
31 -43.1938 32 -42.3053 33 -42.4407 34 -42.5772 35 -42.2702
36 -42.3217 37 -42.2772 38 -42.2871 39 -42.4756 40 -45.4516
41 -42.2302
E-fermi : -5.7038 XC(G=0): -0.1289 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4558 2.00000
2 -27.3982 2.00000
3 -27.0037 2.00000
4 -26.9430 2.00000
5 -26.9210 2.00000
6 -24.7514 2.00000
7 -24.5345 2.00000
8 -22.8464 2.00000
9 -21.7608 2.00000
10 -21.3764 2.00000
11 -20.6890 2.00000
12 -20.1034 2.00000
13 -19.2530 2.00000
14 -18.9477 2.00000
15 -18.6868 2.00000
16 -18.5025 2.00000
17 -17.6139 2.00000
18 -17.6104 2.00000
19 -16.7936 2.00000
20 -16.1108 2.00000
21 -15.9612 2.00000
22 -15.3539 2.00000
23 -15.2587 2.00000
24 -15.0819 2.00000
25 -14.9548 2.00000
26 -14.4276 2.00000
27 -13.7808 2.00000
28 -13.6549 2.00000
29 -13.3030 2.00000
30 -12.8846 2.00000
31 -12.5024 2.00000
32 -12.3842 2.00000
33 -12.2042 2.00000
34 -11.9981 2.00000
35 -11.8985 2.00000
36 -11.8569 2.00000
37 -11.8450 2.00000
38 -11.5139 2.00000
39 -11.3952 2.00000
40 -11.2097 2.00000
41 -11.1769 2.00000
42 -11.0500 2.00000
43 -10.9512 2.00000
44 -10.8032 2.00000
45 -10.6800 2.00000
46 -10.5274 2.00000
47 -10.4917 2.00000
48 -10.3788 2.00000
49 -10.3515 2.00000
50 -10.2043 2.00000
51 -10.1348 2.00000
52 -9.8564 2.00000
53 -9.4486 2.00000
54 -9.1383 2.00000
55 -9.0610 2.00000
56 -8.8034 2.00000
57 -8.5436 2.00000
58 -8.0761 2.00000
59 -7.8568 2.00000
60 -7.7596 2.00000
61 -7.6209 2.00000
62 -7.3913 2.00000
63 -7.2250 2.00000
64 -7.1483 2.00000
65 -6.7602 2.00000
66 -6.7251 2.00000
67 -6.6430 2.00000
68 -6.5242 2.00000
69 -6.2819 2.00034
70 -5.8720 1.99966
71 -4.2573 -0.00000
72 -3.2639 -0.00000
73 -2.9425 -0.00000
74 -1.7248 -0.00000
75 -1.5608 -0.00000
76 -1.3365 -0.00000
77 -1.3119 -0.00000
78 -0.8086 -0.00000
79 -0.5870 -0.00000
80 -0.4561 -0.00000
81 -0.2388 0.00000
82 -0.1753 0.00000
83 -0.1437 0.00000
84 -0.1227 0.00000
85 -0.0531 0.00000
86 -0.0390 0.00000
87 0.0045 0.00000
88 0.0375 0.00000
89 0.0680 0.00000
90 0.0867 0.00000
91 0.0965 0.00000
92 0.1085 0.00000
93 0.1098 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.001 0.009
13.917 18.514 -0.005 0.001 -0.003 0.014 -0.001 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.001 0.002 -4.572 -0.007 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.007 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.001 -0.001 -0.004 8.951 0.010 0.005 -19.674 -0.014
0.009 0.012 -0.010 0.010 8.962 0.019 -0.014 -19.685
total augmentation occupancy for first ion, spin component: 1
9.012 -4.294 -0.094 -0.186 -0.574 -0.016 -0.043 -0.128
-4.294 2.200 0.110 0.106 0.378 0.011 0.027 0.081
-0.094 0.110 1.585 -0.163 0.010 0.147 -0.029 -0.010
-0.186 0.106 -0.163 1.286 0.294 -0.029 0.104 0.050
-0.574 0.378 0.010 0.294 1.899 -0.009 0.050 0.196
-0.016 0.011 0.147 -0.029 -0.009 0.015 -0.005 -0.003
-0.043 0.027 -0.029 0.104 0.050 -0.005 0.010 0.008
-0.128 0.081 -0.010 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10299.27986 11847.10179 35.95153 4731.80756 -3417.88110 718.43657
Hartree 11220.24462 12855.90182 3041.02520 4591.35036 -2564.57557 274.59488
E(xc) -555.17014 -555.99695 -564.37432 -0.57893 -3.95923 2.37886
Local -23019.82745-26240.55364 -4729.52118 -9362.41871 5910.09970 -949.21901
n-local -261.37944 -259.44738 -246.56509 4.18601 6.67622 -7.58765
augment 27.58091 29.42355 27.30322 1.78787 0.39225 0.13657
Kinetic 2280.80908 2314.55605 2427.13194 32.75481 68.60705 -38.16427
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0626976 -7.6148992 -7.6488316 -1.1110202 -0.6406700 0.5759422
in kB -0.1768077 -0.1906315 -0.1914810 -0.0278133 -0.0160385 0.0144181
external PRESSURE = -0.1863068 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.412E+02 0.291E+02 -.107E+03 -.375E+02 -.294E+02 -.258E+01 -.354E+01 0.286E+00 0.682E-03 -.177E-02 0.108E-02
0.121E+03 -.998E+00 0.516E+02 -.121E+03 0.191E+01 -.521E+02 0.281E+00 -.106E+01 0.532E+00 0.241E-02 -.199E-02 0.201E-02
-.424E+02 0.111E+03 -.500E+02 0.434E+02 -.111E+03 0.503E+02 -.109E+01 -.535E-01 -.394E+00 0.508E-03 -.292E-02 0.109E-02
0.462E+01 0.114E+03 -.370E+02 -.213E+01 -.110E+03 0.366E+02 -.255E+01 -.349E+01 0.294E+00 0.394E-02 -.444E-02 0.271E-02
-.143E+03 0.164E+03 -.105E+03 0.146E+03 -.166E+03 0.106E+03 -.246E+01 0.161E+01 -.142E+01 -.123E-02 -.171E-02 0.516E-04
-.525E+02 0.100E+03 -.475E+02 0.526E+02 -.101E+03 0.478E+02 -.304E+00 0.111E+01 -.436E+00 -.409E-03 -.378E-02 0.105E-02
0.116E+03 -.173E+02 0.540E+02 -.117E+03 0.171E+02 -.544E+02 0.120E+01 0.339E-01 0.412E+00 -.106E-02 -.306E-02 0.824E-03
0.205E+03 -.769E+02 0.107E+03 -.208E+03 0.786E+02 -.109E+03 0.237E+01 -.170E+01 0.143E+01 0.279E-02 -.255E-02 0.255E-02
0.941E+02 -.982E+01 0.413E+02 -.961E+02 0.594E+01 -.411E+02 0.194E+01 0.386E+01 -.258E+00 -.193E-02 -.351E-02 0.609E-03
-.364E+02 0.816E+02 -.416E+02 0.332E+02 -.847E+02 0.415E+02 0.305E+01 0.307E+01 0.778E-01 -.167E-02 -.478E-02 0.141E-02
-.175E+02 -.454E+02 -.893E+01 0.214E+02 0.509E+02 0.895E+01 -.385E+01 -.553E+01 -.322E-01 -.173E-02 -.260E-02 0.681E-03
0.159E+03 -.147E+03 0.167E+02 -.162E+03 0.148E+03 -.170E+02 0.260E+01 -.125E+01 0.351E+00 -.150E-02 -.119E-02 0.952E-03
0.135E+03 -.207E+03 0.622E+01 -.136E+03 0.209E+03 -.670E+01 0.695E+00 -.143E+01 0.469E+00 0.649E-03 0.666E-04 -.831E-03
0.353E+00 -.570E+02 -.617E+02 -.405E+01 0.514E+02 0.612E+02 0.369E+01 0.555E+01 0.466E+00 0.157E-03 -.116E-02 -.156E-02
-.194E+03 0.476E+02 -.906E+02 0.195E+03 -.480E+02 0.912E+02 -.137E+01 0.282E+00 -.635E+00 0.183E-03 0.411E-03 -.776E-03
-.165E+03 0.927E+02 -.528E+02 0.167E+03 -.948E+02 0.532E+02 -.197E+01 0.217E+01 -.479E+00 -.546E-03 -.197E-02 0.394E-03
-.824E+02 -.106E+03 0.258E+00 0.868E+02 0.107E+03 -.571E+01 -.431E+01 -.577E+00 0.540E+01 0.268E-02 0.300E-03 -.423E-02
0.669E+02 -.216E+03 0.730E+02 -.681E+02 0.217E+03 -.734E+02 0.112E+01 -.100E+01 0.436E+00 0.814E-03 -.120E-04 -.181E-02
-.225E+02 -.184E+03 0.182E+03 0.227E+02 0.185E+03 -.183E+03 -.235E+00 -.728E+00 0.935E+00 0.622E-03 0.572E-03 -.309E-03
-.171E+03 -.555E+02 0.190E+03 0.172E+03 0.555E+02 -.191E+03 -.622E+00 -.170E-01 0.103E+01 0.652E-03 0.820E-03 0.203E-03
-.237E+03 0.620E+02 0.562E+02 0.238E+03 -.624E+02 -.566E+02 -.101E+01 0.337E+00 0.502E+00 0.737E-03 0.103E-02 -.249E-03
-.191E+03 0.575E+02 -.749E+02 0.192E+03 -.582E+02 0.757E+02 -.970E+00 0.743E+00 -.767E+00 0.125E-02 0.696E-03 -.172E-02
0.212E+03 0.290E+03 -.223E+02 -.213E+03 -.292E+03 0.224E+02 0.147E+01 0.204E+01 -.138E+00 0.619E-03 -.684E-02 0.148E-02
-.284E+02 -.527E+02 0.800E+00 0.297E+02 0.545E+02 -.112E+01 -.125E+01 -.182E+01 0.352E+00 -.325E-02 -.516E-02 0.178E-02
-.217E+02 -.303E+03 -.245E+03 0.151E+02 0.335E+03 0.274E+03 0.684E+01 -.316E+02 -.284E+02 0.610E-03 -.197E-02 -.245E-02
0.471E+03 0.755E+01 0.178E+03 -.521E+03 0.296E+01 -.201E+03 0.504E+02 -.104E+02 0.229E+02 -.119E-02 0.113E-02 0.101E-02
-.152E+03 0.432E+03 -.211E+03 0.180E+03 -.474E+03 0.236E+03 -.276E+02 0.423E+02 -.255E+02 0.447E-03 0.450E-02 -.103E-02
0.348E+03 -.306E+03 0.226E+03 -.378E+03 0.347E+03 -.250E+03 0.306E+02 -.404E+02 0.234E+02 0.456E-03 -.390E-02 0.426E-03
-.405E+03 0.227E+03 -.217E+03 0.454E+03 -.243E+03 0.238E+03 -.491E+02 0.156E+02 -.215E+02 -.634E-02 -.322E-02 0.153E-02
-.679E+02 0.619E+02 -.457E+02 0.723E+02 -.649E+02 0.483E+02 -.434E+01 0.305E+01 -.264E+01 -.415E-03 -.837E-03 0.106E-03
0.824E+02 -.413E+02 0.455E+02 -.868E+02 0.443E+02 -.482E+02 0.444E+01 -.289E+01 0.264E+01 0.325E-03 -.573E-03 0.435E-03
0.782E+02 -.549E+02 0.134E+02 -.840E+02 0.555E+02 -.146E+02 0.581E+01 -.629E+00 0.129E+01 -.550E-03 -.168E-03 0.174E-03
0.530E+02 -.897E+02 0.887E+01 -.552E+02 0.951E+02 -.983E+01 0.225E+01 -.531E+01 0.910E+00 -.158E-03 0.655E-03 -.162E-03
-.884E+02 0.237E+02 -.378E+02 0.941E+02 -.243E+02 0.392E+02 -.562E+01 0.658E+00 -.139E+01 0.671E-03 -.428E-04 0.942E-04
-.738E+02 0.545E+02 -.193E+02 0.762E+02 -.598E+02 0.205E+02 -.246E+01 0.535E+01 -.118E+01 0.738E-04 -.864E-03 0.213E-03
0.544E+02 -.783E+02 0.111E+02 -.591E+02 0.816E+02 -.106E+02 0.464E+01 -.334E+01 -.594E+00 0.156E-03 0.307E-03 -.332E-03
0.695E+01 -.668E+02 0.687E+02 -.813E+01 0.707E+02 -.729E+02 0.119E+01 -.384E+01 0.412E+01 0.154E-03 0.201E-03 -.130E-03
-.851E+02 0.403E+02 0.130E+02 0.898E+02 -.436E+02 -.133E+02 -.466E+01 0.335E+01 0.317E+00 0.311E-03 0.129E-03 -.749E-04
-.616E+02 0.392E+02 -.549E+02 0.630E+02 -.427E+02 0.592E+02 -.136E+01 0.352E+01 -.431E+01 0.517E-03 0.188E-03 -.204E-03
0.745E+02 0.102E+03 -.858E+01 -.788E+02 -.108E+03 0.908E+01 0.437E+01 0.598E+01 -.523E+00 -.124E-03 -.159E-02 0.400E-03
-.594E+02 -.124E+02 0.740E+02 0.629E+02 0.127E+02 -.787E+02 -.338E+01 -.311E+00 0.465E+01 0.245E-03 0.174E-03 -.105E-03
-----------------------------------------------------------------------------------------------
-.584E+01 0.204E+02 0.174E+02 0.604E-12 0.208E-12 0.142E-13 0.586E+01 -.203E+02 -.174E+02 0.548E-03 -.514E-01 0.730E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26803 5.55617 0.25351 -0.012808 0.123048 -0.032544
20.44875 6.47853 0.37842 -0.006797 -0.156789 0.073295
21.48478 5.77059 1.01228 -0.116755 -0.062624 -0.024823
20.98985 4.38436 1.31962 -0.061166 0.341722 -0.169489
22.72606 6.34517 1.28016 -0.050540 -0.086144 0.010166
22.85321 7.67687 0.89282 -0.111751 0.078782 -0.056729
21.81683 8.39189 0.28133 0.099923 -0.084975 0.055778
20.58109 7.81246 39.99126 -0.050206 -0.044041 -0.006119
22.28895 9.78838 0.05587 -0.049474 -0.030461 -0.021120
24.02171 8.58250 1.04850 -0.108612 -0.017329 -0.013282
24.44825 11.03815 0.57501 0.024048 -0.010752 -0.014735
23.89530 12.31681 0.35287 0.070528 -0.130310 0.043253
24.71887 13.44044 0.37838 -0.053795 -0.062011 -0.015252
26.08810 13.32550 0.61485 -0.008032 0.006000 -0.010234
26.63098 12.06933 0.88001 -0.040792 -0.077891 -0.015492
25.82826 10.93211 0.84443 -0.118795 0.000514 -0.008907
27.79323 14.64755 39.59754 0.050723 -0.021432 -0.065078
27.54124 15.61728 38.62216 -0.060519 -0.044034 0.028628
28.40554 15.74544 37.53126 -0.047887 -0.034615 0.073406
29.52691 14.91929 37.42035 -0.031774 -0.016976 0.031735
29.81604 14.01165 38.44147 -0.031126 -0.015879 0.066352
28.96648 13.88695 39.54552 -0.060235 -0.006553 0.015477
19.67576 4.35228 0.83758 0.042997 -0.024662 0.007060
23.62729 9.86130 0.55135 0.012159 -0.007164 0.031710
26.84412 14.49251 0.61789 0.179945 0.159969 0.043699
18.17156 5.76772 39.76173 -0.068864 0.063671 -0.048539
21.56843 3.46561 1.86607 0.255865 -0.296114 0.194779
21.64224 10.69153 39.54956 0.042606 0.073123 -0.024288
25.10578 8.27141 1.51375 0.126668 0.013854 0.080079
23.52627 5.78574 1.76596 0.054850 0.047912 0.005435
19.76386 8.34788 39.50545 0.046805 0.082366 0.007576
22.83797 12.43864 0.13045 0.014611 -0.063860 0.052819
24.29591 14.42708 0.20572 -0.046434 0.113576 -0.055196
27.68109 11.95329 1.13277 0.092038 0.033888 -0.037016
26.28199 9.96626 1.05028 -0.083996 0.015285 -0.013829
26.65765 16.24997 38.72785 -0.023505 -0.054162 -0.067034
28.17994 16.47420 36.75135 0.015172 0.043619 -0.003126
30.70234 13.37729 38.38252 0.044684 0.042483 -0.005139
29.21668 13.20910 0.36300 -0.031117 -0.024807 -0.091748
19.07553 3.53081 0.90913 0.045339 0.088683 -0.022841
30.16950 14.98030 36.54175 0.056019 0.045087 0.001312
-----------------------------------------------------------------------------------
total drift: 0.023664 -0.029178 0.004436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3131123029 eV
energy without entropy= -292.3248593784 energy(sigma->0) = -292.31702799
d Force = 0.6700192E-03[-0.299E-04, 0.137E-02] d Energy = 0.6866293E-03-0.166E-04
d Force =-0.4112889E+01[-0.411E+01,-0.411E+01] d Ewald =-0.4112889E+01-0.138E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4198607E-02 (-0.1470159E+00)
number of electron 140.0000121 magnetization
augmentation part 5.9235916 magnetization
free energy = -0.292317303747E+03 energy without entropy= -0.292329092883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2368227E-02 (-0.3441946E-02)
number of electron 140.0000121 magnetization
augmentation part 5.9237846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9850
0.9850
free energy = -0.292319671974E+03 energy without entropy= -0.292331451582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4371443E-04 (-0.1203688E-03)
number of electron 140.0000121 magnetization
augmentation part 5.9234879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
0.9779 1.9708
free energy = -0.292319715688E+03 energy without entropy= -0.292331499609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1605622E-03 (-0.4641061E-04)
number of electron 140.0000121 magnetization
augmentation part 5.9235107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
2.2738 0.9307 0.9307
free energy = -0.292319876250E+03 energy without entropy= -0.292331667358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1100326E-04 (-0.9498348E-05)
number of electron 140.0000121 magnetization
augmentation part 5.9237128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
2.4129 1.0649 1.0649 0.8270
free energy = -0.292319887254E+03 energy without entropy= -0.292331675034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1591442E-05 (-0.1824218E-05)
number of electron 140.0000121 magnetization
augmentation part 5.9237128 magnetization
free energy = -0.292319888845E+03 energy without entropy= -0.292331675500E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3748 2 -60.4633 3 -60.4582 4 -62.3688 5 -60.3455
6 -60.4634 7 -60.4816 8 -60.3631 9 -62.3961 10 -62.3793
11 -60.4306 12 -59.2149 13 -59.1343 14 -60.4915 15 -59.1725
16 -59.1817 17 -60.3942 18 -58.9982 19 -59.0289 20 -58.9279
21 -59.0405 22 -59.0523 23 -75.6310 24 -75.8906 25 -81.5135
26 -80.9575 27 -80.9550 28 -81.0594 29 -81.0553 30 -43.2067
31 -43.2169 32 -42.2808 33 -42.4103 34 -42.5485 35 -42.2434
36 -42.3179 37 -42.2647 38 -42.2778 39 -42.4731 40 -45.5006
41 -42.2081
E-fermi : -5.7077 XC(G=0): -0.1262 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4483 2.00000
2 -27.3623 2.00000
3 -26.9952 2.00000
4 -26.9215 2.00000
5 -26.8812 2.00000
6 -24.7424 2.00000
7 -24.5382 2.00000
8 -22.8671 2.00000
9 -21.7656 2.00000
10 -21.3801 2.00000
11 -20.7071 2.00000
12 -20.1191 2.00000
13 -19.2572 2.00000
14 -18.9341 2.00000
15 -18.6865 2.00000
16 -18.5027 2.00000
17 -17.6330 2.00000
18 -17.6245 2.00000
19 -16.7965 2.00000
20 -16.1041 2.00000
21 -15.9604 2.00000
22 -15.3477 2.00000
23 -15.2815 2.00000
24 -15.0799 2.00000
25 -14.9535 2.00000
26 -14.4246 2.00000
27 -13.7802 2.00000
28 -13.6449 2.00000
29 -13.3088 2.00000
30 -12.9063 2.00000
31 -12.5047 2.00000
32 -12.3742 2.00000
33 -12.1993 2.00000
34 -11.9977 2.00000
35 -11.9115 2.00000
36 -11.8637 2.00000
37 -11.8493 2.00000
38 -11.5099 2.00000
39 -11.3859 2.00000
40 -11.2062 2.00000
41 -11.1803 2.00000
42 -11.0517 2.00000
43 -10.9436 2.00000
44 -10.7948 2.00000
45 -10.6824 2.00000
46 -10.5202 2.00000
47 -10.4856 2.00000
48 -10.3619 2.00000
49 -10.3412 2.00000
50 -10.2035 2.00000
51 -10.1348 2.00000
52 -9.8696 2.00000
53 -9.4491 2.00000
54 -9.1258 2.00000
55 -9.0526 2.00000
56 -8.7978 2.00000
57 -8.5357 2.00000
58 -8.0723 2.00000
59 -7.8622 2.00000
60 -7.7671 2.00000
61 -7.6348 2.00000
62 -7.3906 2.00000
63 -7.2311 2.00000
64 -7.1407 2.00000
65 -6.7578 2.00000
66 -6.7221 2.00000
67 -6.6437 2.00000
68 -6.5218 2.00000
69 -6.2763 2.00044
70 -5.8759 1.99956
71 -4.2772 -0.00000
72 -3.2791 -0.00000
73 -2.9647 -0.00000
74 -1.7197 -0.00000
75 -1.5534 -0.00000
76 -1.3282 -0.00000
77 -1.3033 -0.00000
78 -0.8104 -0.00000
79 -0.5832 -0.00000
80 -0.4508 -0.00000
81 -0.2363 0.00000
82 -0.1919 0.00000
83 -0.1473 0.00000
84 -0.1216 0.00000
85 -0.0508 0.00000
86 -0.0325 0.00000
87 0.0069 0.00000
88 0.0372 0.00000
89 0.0699 0.00000
90 0.0885 0.00000
91 0.0987 0.00000
92 0.1112 0.00000
93 0.1133 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.009
13.918 18.516 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.004 -0.010
0.000 0.001 0.002 -4.573 -0.007 -0.004 8.953 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.004 -0.010 -19.663 0.005 0.019
-0.001 -0.001 -0.004 8.953 0.010 0.005 -19.678 -0.014
0.009 0.011 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
8.980 -4.275 -0.085 -0.188 -0.568 -0.014 -0.043 -0.127
-4.275 2.190 0.104 0.107 0.375 0.010 0.027 0.081
-0.085 0.104 1.582 -0.162 0.010 0.147 -0.029 -0.010
-0.188 0.107 -0.162 1.284 0.294 -0.029 0.104 0.050
-0.568 0.375 0.010 0.294 1.896 -0.010 0.050 0.196
-0.014 0.010 0.147 -0.029 -0.010 0.015 -0.005 -0.003
-0.043 0.027 -0.029 0.104 0.050 -0.005 0.010 0.008
-0.127 0.081 -0.010 0.050 0.196 -0.003 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10302.85089 11848.31864 36.71195 4734.51804 -3420.59757 718.86635
Hartree 11223.05236 12857.35989 3042.19036 4592.09349 -2567.13392 275.68743
E(xc) -555.14071 -555.97146 -564.34950 -0.57350 -3.96133 2.37695
Local -23026.27485-26243.43807 -4731.48756 -9365.45509 5915.47092 -950.99810
n-local -261.27986 -259.35206 -246.48078 4.13348 6.65083 -7.55637
augment 27.56612 29.40537 27.27402 1.78429 0.38998 0.14103
Kinetic 2280.59874 2314.51869 2427.02260 32.76117 68.68675 -38.21541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2274609 -7.7591337 -7.7190661 -0.7381138 -0.4943264 0.3018869
in kB -0.1809324 -0.1942423 -0.1932393 -0.0184780 -0.0123750 0.0075574
external PRESSURE = -0.1894713 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.424E+02 0.288E+02 -.108E+03 -.387E+02 -.291E+02 -.258E+01 -.352E+01 0.271E+00 -.762E-03 0.139E-02 -.370E-03
0.121E+03 -.995E+00 0.513E+02 -.122E+03 0.194E+01 -.518E+02 0.276E+00 -.104E+01 0.507E+00 -.152E-03 0.401E-03 0.528E-03
-.425E+02 0.112E+03 -.499E+02 0.436E+02 -.111E+03 0.502E+02 -.110E+01 -.716E-01 -.380E+00 -.270E-02 0.249E-02 -.202E-02
0.455E+01 0.116E+03 -.376E+02 -.187E+01 -.113E+03 0.374E+02 -.256E+01 -.352E+01 0.302E+00 -.466E-02 0.724E-02 -.490E-02
-.143E+03 0.164E+03 -.105E+03 0.145E+03 -.166E+03 0.106E+03 -.250E+01 0.162E+01 -.144E+01 -.182E-02 0.299E-02 -.182E-02
-.524E+02 0.101E+03 -.472E+02 0.527E+02 -.102E+03 0.476E+02 -.268E+00 0.110E+01 -.410E+00 -.300E-02 -.326E-03 -.106E-02
0.116E+03 -.171E+02 0.540E+02 -.117E+03 0.170E+02 -.544E+02 0.118E+01 0.749E-01 0.378E+00 -.159E-02 -.205E-02 0.256E-03
0.205E+03 -.766E+02 0.107E+03 -.208E+03 0.782E+02 -.109E+03 0.239E+01 -.172E+01 0.146E+01 0.603E-03 0.381E-03 0.103E-02
0.946E+02 -.960E+01 0.419E+02 -.965E+02 0.577E+01 -.416E+02 0.198E+01 0.391E+01 -.236E+00 -.178E-02 -.479E-02 0.100E-02
-.370E+02 0.822E+02 -.420E+02 0.339E+02 -.853E+02 0.419E+02 0.307E+01 0.313E+01 0.782E-01 -.687E-02 -.139E-02 -.115E-02
-.177E+02 -.453E+02 -.830E+01 0.216E+02 0.508E+02 0.829E+01 -.387E+01 -.552E+01 0.194E-01 -.409E-02 -.461E-02 0.286E-03
0.159E+03 -.147E+03 0.163E+02 -.162E+03 0.148E+03 -.166E+02 0.257E+01 -.121E+01 0.318E+00 -.243E-02 -.555E-02 0.148E-02
0.135E+03 -.208E+03 0.657E+01 -.136E+03 0.209E+03 -.706E+01 0.677E+00 -.140E+01 0.453E+00 -.158E-03 -.293E-02 -.106E-02
0.134E+00 -.576E+02 -.610E+02 -.378E+01 0.521E+02 0.605E+02 0.369E+01 0.554E+01 0.484E+00 0.916E-04 -.537E-04 -.173E-02
-.194E+03 0.477E+02 -.906E+02 0.196E+03 -.481E+02 0.912E+02 -.135E+01 0.259E+00 -.635E+00 -.285E-02 -.755E-03 -.167E-02
-.166E+03 0.923E+02 -.530E+02 0.168E+03 -.945E+02 0.535E+02 -.194E+01 0.214E+01 -.494E+00 -.536E-02 -.311E-02 -.563E-03
-.819E+02 -.105E+03 0.876E+00 0.862E+02 0.106E+03 -.629E+01 -.429E+01 -.549E+00 0.542E+01 -.186E-02 -.103E-02 -.421E-03
0.671E+02 -.216E+03 0.732E+02 -.683E+02 0.217E+03 -.736E+02 0.111E+01 -.994E+00 0.381E+00 -.630E-03 -.182E-02 -.560E-03
-.226E+02 -.184E+03 0.182E+03 0.228E+02 0.185E+03 -.183E+03 -.206E+00 -.730E+00 0.899E+00 -.341E-03 0.568E-04 0.881E-03
-.171E+03 -.555E+02 0.190E+03 0.172E+03 0.555E+02 -.191E+03 -.599E+00 -.732E-03 0.101E+01 0.697E-04 0.648E-03 0.125E-02
-.237E+03 0.620E+02 0.562E+02 0.238E+03 -.623E+02 -.566E+02 -.993E+00 0.348E+00 0.455E+00 0.691E-04 0.783E-03 0.640E-03
-.191E+03 0.576E+02 -.750E+02 0.192E+03 -.584E+02 0.758E+02 -.933E+00 0.706E+00 -.798E+00 -.103E-02 0.105E-03 -.109E-02
0.212E+03 0.290E+03 -.220E+02 -.213E+03 -.291E+03 0.221E+02 0.149E+01 0.204E+01 -.105E+00 -.422E-02 -.162E-02 -.267E-02
-.279E+02 -.525E+02 0.473E-01 0.291E+02 0.543E+02 -.292E+00 -.116E+01 -.181E+01 0.260E+00 -.536E-02 -.455E-02 0.198E-02
-.215E+02 -.303E+03 -.246E+03 0.148E+02 0.335E+03 0.275E+03 0.676E+01 -.315E+02 -.286E+02 0.517E-02 0.105E-02 -.390E-03
0.470E+03 0.681E+01 0.178E+03 -.520E+03 0.391E+01 -.201E+03 0.503E+02 -.107E+02 0.229E+02 -.364E-02 0.841E-02 -.185E-02
-.152E+03 0.430E+03 -.210E+03 0.179E+03 -.472E+03 0.235E+03 -.276E+02 0.419E+02 -.254E+02 0.677E-02 -.639E-03 0.295E-02
0.347E+03 -.307E+03 0.227E+03 -.378E+03 0.347E+03 -.250E+03 0.303E+02 -.406E+02 0.234E+02 0.609E-03 -.479E-02 -.354E-03
-.404E+03 0.227E+03 -.217E+03 0.453E+03 -.242E+03 0.238E+03 -.491E+02 0.152E+02 -.214E+02 -.531E-02 0.628E-03 0.275E-02
-.680E+02 0.618E+02 -.457E+02 0.724E+02 -.649E+02 0.484E+02 -.436E+01 0.304E+01 -.265E+01 -.782E-03 0.849E-03 -.623E-03
0.825E+02 -.415E+02 0.455E+02 -.869E+02 0.445E+02 -.482E+02 0.445E+01 -.292E+01 0.264E+01 0.394E-03 -.446E-03 0.482E-03
0.782E+02 -.550E+02 0.129E+02 -.839E+02 0.555E+02 -.141E+02 0.579E+01 -.611E+00 0.126E+01 -.894E-03 -.104E-02 0.253E-03
0.529E+02 -.895E+02 0.900E+01 -.551E+02 0.947E+02 -.994E+01 0.224E+01 -.525E+01 0.913E+00 -.449E-03 0.363E-03 -.267E-03
-.882E+02 0.237E+02 -.377E+02 0.938E+02 -.243E+02 0.390E+02 -.557E+01 0.661E+00 -.138E+01 0.344E-03 -.229E-03 -.304E-04
-.738E+02 0.543E+02 -.193E+02 0.762E+02 -.595E+02 0.205E+02 -.243E+01 0.534E+01 -.118E+01 -.900E-03 -.754E-03 -.411E-04
0.545E+02 -.783E+02 0.112E+02 -.592E+02 0.816E+02 -.107E+02 0.465E+01 -.334E+01 -.581E+00 -.766E-04 -.717E-04 -.162E-03
0.679E+01 -.669E+02 0.686E+02 -.795E+01 0.707E+02 -.727E+02 0.117E+01 -.384E+01 0.411E+01 -.211E-04 0.325E-03 -.147E-03
-.852E+02 0.401E+02 0.130E+02 0.898E+02 -.434E+02 -.133E+02 -.467E+01 0.332E+01 0.328E+00 0.369E-03 0.235E-04 0.364E-04
-.617E+02 0.392E+02 -.549E+02 0.630E+02 -.428E+02 0.591E+02 -.137E+01 0.353E+01 -.431E+01 0.955E-04 0.742E-04 -.226E-03
0.747E+02 0.102E+03 -.851E+01 -.791E+02 -.108E+03 0.903E+01 0.442E+01 0.605E+01 -.522E+00 -.392E-03 0.644E-03 -.526E-03
-.594E+02 -.125E+02 0.739E+02 0.628E+02 0.128E+02 -.784E+02 -.337E+01 -.321E+00 0.461E+01 0.429E-03 0.186E-03 -.275E-03
-----------------------------------------------------------------------------------------------
-.564E+01 0.212E+02 0.177E+02 0.853E-13 -.373E-13 -.213E-12 0.571E+01 -.212E+02 -.177E+02 -.491E-01 -.135E-01 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26820 5.55931 0.25315 -0.037885 0.116213 -0.043551
20.44969 6.47937 0.37945 -0.033637 -0.097433 0.033028
21.48527 5.77138 1.01180 -0.071152 -0.046737 -0.007629
20.99133 4.38757 1.31847 0.111927 -0.013743 0.026706
22.72705 6.34656 1.27991 -0.098524 -0.091276 -0.006906
22.85301 7.67760 0.89205 -0.059415 -0.004481 -0.005138
21.81801 8.39157 0.28186 0.012138 -0.047816 -0.000484
20.58257 7.81396 39.99147 -0.033206 -0.111154 0.033715
22.28697 9.78650 0.05469 0.054847 0.075047 0.006328
24.02022 8.58013 1.04976 0.041377 0.093684 0.007048
24.44719 11.03573 0.57406 -0.003566 -0.016579 0.011535
23.89495 12.31320 0.35449 -0.024385 -0.040988 0.005236
24.71810 13.43802 0.37668 -0.125951 0.022864 -0.036486
26.08699 13.32322 0.61223 0.042173 0.069996 0.006885
26.62956 12.06770 0.87894 0.039037 -0.126615 0.006711
25.82509 10.93101 0.84436 0.001801 -0.072707 0.004400
27.79204 14.64444 39.59516 0.010695 -0.003893 0.005443
27.53967 15.61443 38.62272 -0.084005 0.005515 -0.030399
28.40385 15.74511 37.53297 -0.003413 -0.031699 0.013998
29.52586 14.91895 37.42140 -0.000249 0.002101 -0.004515
29.81528 14.01150 38.44313 0.004031 -0.004980 0.002044
28.96465 13.88642 39.54533 0.007226 -0.060814 0.010242
19.67670 4.35283 0.83676 0.130590 0.143788 -0.019394
23.62606 9.86036 0.55307 -0.025545 -0.073079 0.017695
26.84567 14.49143 0.61749 0.106747 0.085072 0.051126
18.17225 5.77602 39.76010 0.008650 0.007665 0.002271
21.57579 3.46676 1.86873 0.016839 0.034995 -0.015921
21.64496 10.69340 39.54858 0.011165 0.014089 -0.026198
25.10706 8.27352 1.51569 0.002600 -0.009949 0.044806
23.52828 5.79054 1.76570 0.070323 0.020356 0.018306
19.76797 8.35191 39.50759 0.001712 0.094856 -0.017243
22.83460 12.43302 0.13590 0.083670 -0.053563 0.058956
24.29259 14.42694 0.20170 0.000992 0.009251 -0.029784
27.68257 11.95006 1.13210 -0.010488 0.048345 -0.058163
26.27631 9.96213 1.05113 -0.089235 0.081229 -0.023510
26.65566 16.24666 38.72658 -0.026654 -0.055116 -0.053543
28.18103 16.47616 36.75308 0.010491 0.022295 0.022666
30.70419 13.37990 38.38275 0.022857 0.045526 0.009216
29.21618 13.20796 0.36138 -0.038574 -0.026261 -0.073486
19.07784 3.53479 0.90721 -0.037765 -0.043291 -0.005416
30.17110 14.98227 36.54219 0.011763 0.039289 0.059405
-----------------------------------------------------------------------------------
total drift: 0.023113 -0.034364 0.003584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3198888452 eV
energy without entropy= -292.3316755005 energy(sigma->0) = -292.32381773
d Force = 0.6734659E-02[ 0.224E-02, 0.112E-01] d Energy = 0.6776542E-02-0.419E-04
d Force =-0.5547835E+01[-0.555E+01,-0.555E+01] d Ewald =-0.5547832E+01-0.219E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006777 1 .order -0.006735 -0.011234 -0.002236
(g-gl).g = 0.373E-01 g.g = 0.371E-01 gl.gl = 0.495E-01
g(Force) = 0.371E-01 g(Stress)= 0.000E+00 ortho =-0.289E-03
gamma = 0.75376
trial = 0.30460
opt step = 0.37775 (harmonic = 0.38028) maximal distance =0.01028963
next E = -292.320158 (d E = -0.00705)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1414946E-03 (-0.8495864E-02)
number of electron 140.0000119 magnetization
augmentation part 5.9228077 magnetization
free energy = -0.292320028748E+03 energy without entropy= -0.292331827979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1396075E-03 (-0.2001522E-03)
number of electron 140.0000119 magnetization
augmentation part 5.9228436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
1.0009
free energy = -0.292320168356E+03 energy without entropy= -0.292331965526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1477004E-05 (-0.6989966E-05)
number of electron 140.0000119 magnetization
augmentation part 5.9228436 magnetization
free energy = -0.292320169833E+03 energy without entropy= -0.292331968265E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3767 2 -60.4668 3 -60.4623 4 -62.3677 5 -60.3489
6 -60.4674 7 -60.4856 8 -60.3659 9 -62.3977 10 -62.3797
11 -60.4288 12 -59.2132 13 -59.1343 14 -60.4896 15 -59.1722
16 -59.1795 17 -60.3922 18 -58.9969 19 -59.0278 20 -58.9269
21 -59.0394 22 -59.0510 23 -75.6342 24 -75.8883 25 -81.5100
26 -80.9612 27 -80.9488 28 -81.0616 29 -81.0544 30 -43.2109
31 -43.2225 32 -42.2751 33 -42.4017 34 -42.5404 35 -42.2373
36 -42.3168 37 -42.2610 38 -42.2752 39 -42.4725 40 -45.5117
41 -42.2019
E-fermi : -5.7090 XC(G=0): -0.1255 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4470 2.00000
2 -27.3533 2.00000
3 -26.9932 2.00000
4 -26.9167 2.00000
5 -26.8694 2.00000
6 -24.7408 2.00000
7 -24.5384 2.00000
8 -22.8724 2.00000
9 -21.7670 2.00000
10 -21.3813 2.00000
11 -20.7119 2.00000
12 -20.1233 2.00000
13 -19.2586 2.00000
14 -18.9307 2.00000
15 -18.6865 2.00000
16 -18.5030 2.00000
17 -17.6386 2.00000
18 -17.6276 2.00000
19 -16.7974 2.00000
20 -16.1026 2.00000
21 -15.9602 2.00000
22 -15.3463 2.00000
23 -15.2875 2.00000
24 -15.0796 2.00000
25 -14.9532 2.00000
26 -14.4237 2.00000
27 -13.7801 2.00000
28 -13.6426 2.00000
29 -13.3103 2.00000
30 -12.9120 2.00000
31 -12.5056 2.00000
32 -12.3718 2.00000
33 -12.1980 2.00000
34 -11.9980 2.00000
35 -11.9149 2.00000
36 -11.8657 2.00000
37 -11.8505 2.00000
38 -11.5092 2.00000
39 -11.3839 2.00000
40 -11.2055 2.00000
41 -11.1814 2.00000
42 -11.0522 2.00000
43 -10.9416 2.00000
44 -10.7928 2.00000
45 -10.6832 2.00000
46 -10.5187 2.00000
47 -10.4844 2.00000
48 -10.3575 2.00000
49 -10.3386 2.00000
50 -10.2035 2.00000
51 -10.1347 2.00000
52 -9.8732 2.00000
53 -9.4493 2.00000
54 -9.1227 2.00000
55 -9.0506 2.00000
56 -8.7965 2.00000
57 -8.5338 2.00000
58 -8.0717 2.00000
59 -7.8635 2.00000
60 -7.7692 2.00000
61 -7.6381 2.00000
62 -7.3904 2.00000
63 -7.2330 2.00000
64 -7.1392 2.00000
65 -6.7576 2.00000
66 -6.7210 2.00000
67 -6.6439 2.00000
68 -6.5213 2.00000
69 -6.2751 2.00047
70 -5.8772 1.99953
71 -4.2823 -0.00000
72 -3.2831 -0.00000
73 -2.9702 -0.00000
74 -1.7186 -0.00000
75 -1.5517 -0.00000
76 -1.3263 -0.00000
77 -1.3013 -0.00000
78 -0.8109 -0.00000
79 -0.5820 -0.00000
80 -0.4489 -0.00000
81 -0.2351 0.00000
82 -0.1966 0.00000
83 -0.1473 0.00000
84 -0.1213 0.00000
85 -0.0510 0.00000
86 -0.0324 0.00000
87 0.0075 0.00000
88 0.0375 0.00000
89 0.0704 0.00000
90 0.0888 0.00000
91 0.0995 0.00000
92 0.1120 0.00000
93 0.1137 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.009
13.918 18.516 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.004 -0.010
0.000 0.001 0.002 -4.573 -0.006 -0.004 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.004 -0.010 -19.664 0.005 0.019
-0.001 -0.001 -0.004 8.953 0.010 0.005 -19.678 -0.014
0.009 0.011 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
8.976 -4.273 -0.083 -0.188 -0.567 -0.014 -0.043 -0.127
-4.273 2.189 0.103 0.108 0.374 0.010 0.027 0.081
-0.083 0.103 1.581 -0.162 0.010 0.147 -0.029 -0.010
-0.188 0.108 -0.162 1.284 0.294 -0.029 0.104 0.050
-0.567 0.374 0.010 0.294 1.896 -0.010 0.050 0.196
-0.014 0.010 0.147 -0.029 -0.010 0.015 -0.005 -0.003
-0.043 0.027 -0.029 0.104 0.050 -0.005 0.010 0.008
-0.127 0.081 -0.010 0.050 0.196 -0.003 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10303.70328 11848.61456 36.89611 4735.17140 -3421.24818 718.96844
Hartree 11223.73352 12857.72072 3042.47524 4592.28402 -2567.75543 275.94289
E(xc) -555.13392 -555.96559 -564.34395 -0.57220 -3.96199 2.37641
Local -23027.82717-26244.14085 -4731.96547 -9366.20231 5916.76716 -951.41412
n-local -261.25336 -259.33030 -246.45773 4.11942 6.64138 -7.55222
augment 27.56193 29.40039 27.26662 1.78280 0.38923 0.14236
Kinetic 2280.54907 2314.51066 2426.99759 32.75611 68.70370 -38.22249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2667971 -7.7905480 -7.7317229 -0.6607559 -0.4641296 0.2412790
in kB -0.1819171 -0.1950287 -0.1935561 -0.0165414 -0.0116190 0.0060402
external PRESSURE = -0.1901673 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.427E+02 0.287E+02 -.108E+03 -.390E+02 -.290E+02 -.258E+01 -.351E+01 0.266E+00 -.643E-02 -.119E-01 0.905E-03
0.121E+03 -.994E+00 0.513E+02 -.122E+03 0.195E+01 -.518E+02 0.277E+00 -.103E+01 0.500E+00 -.348E-02 0.125E-03 -.246E-02
-.426E+02 0.112E+03 -.498E+02 0.436E+02 -.112E+03 0.502E+02 -.110E+01 -.728E-01 -.378E+00 -.280E-02 0.164E-02 -.135E-02
0.453E+01 0.117E+03 -.378E+02 -.181E+01 -.113E+03 0.376E+02 -.256E+01 -.352E+01 0.303E+00 -.133E-01 -.392E-02 -.317E-02
-.143E+03 0.164E+03 -.105E+03 0.145E+03 -.166E+03 0.106E+03 -.250E+01 0.162E+01 -.144E+01 -.557E-02 -.102E-04 -.195E-02
-.524E+02 0.101E+03 -.472E+02 0.527E+02 -.102E+03 0.476E+02 -.260E+00 0.110E+01 -.404E+00 -.497E-02 -.124E-02 -.108E-02
0.116E+03 -.171E+02 0.540E+02 -.117E+03 0.170E+02 -.544E+02 0.118E+01 0.846E-01 0.370E+00 -.316E-02 -.225E-02 -.617E-04
0.205E+03 -.765E+02 0.107E+03 -.208E+03 0.781E+02 -.109E+03 0.239E+01 -.173E+01 0.147E+01 -.360E-02 -.362E-02 -.104E-02
0.947E+02 -.955E+01 0.420E+02 -.966E+02 0.574E+01 -.418E+02 0.199E+01 0.392E+01 -.230E+00 -.511E-02 -.358E-02 0.143E-03
-.371E+02 0.824E+02 -.421E+02 0.341E+02 -.854E+02 0.420E+02 0.307E+01 0.315E+01 0.779E-01 -.276E-02 -.349E-02 -.217E-02
-.178E+02 -.453E+02 -.815E+01 0.216E+02 0.508E+02 0.813E+01 -.387E+01 -.551E+01 0.323E-01 -.281E-02 -.220E-02 0.388E-04
0.159E+03 -.147E+03 0.162E+02 -.162E+03 0.149E+03 -.165E+02 0.256E+01 -.120E+01 0.309E+00 -.134E-02 0.436E-03 -.214E-02
0.135E+03 -.208E+03 0.665E+01 -.136E+03 0.209E+03 -.715E+01 0.672E+00 -.140E+01 0.449E+00 -.398E-02 0.276E-02 0.271E-02
0.798E-01 -.577E+02 -.608E+02 -.371E+01 0.523E+02 0.603E+02 0.368E+01 0.553E+01 0.490E+00 0.931E-03 0.467E-02 0.275E-02
-.194E+03 0.477E+02 -.906E+02 0.196E+03 -.481E+02 0.913E+02 -.134E+01 0.254E+00 -.633E+00 0.157E-02 -.175E-02 0.283E-02
-.166E+03 0.922E+02 -.531E+02 0.168E+03 -.944E+02 0.536E+02 -.193E+01 0.213E+01 -.498E+00 0.771E-04 0.264E-03 -.206E-03
-.818E+02 -.105E+03 0.102E+01 0.861E+02 0.106E+03 -.643E+01 -.428E+01 -.541E+00 0.542E+01 0.200E-03 0.402E-02 0.553E-02
0.672E+02 -.216E+03 0.732E+02 -.684E+02 0.217E+03 -.736E+02 0.111E+01 -.991E+00 0.369E+00 0.114E-02 0.602E-02 0.331E-02
-.226E+02 -.184E+03 0.182E+03 0.228E+02 0.185E+03 -.183E+03 -.200E+00 -.730E+00 0.891E+00 0.118E-03 0.354E-02 -.223E-02
-.171E+03 -.555E+02 0.190E+03 0.172E+03 0.555E+02 -.191E+03 -.595E+00 0.297E-02 0.101E+01 0.243E-02 0.777E-03 -.360E-02
-.237E+03 0.619E+02 0.562E+02 0.238E+03 -.623E+02 -.566E+02 -.989E+00 0.351E+00 0.444E+00 0.245E-02 -.174E-02 0.859E-04
-.191E+03 0.576E+02 -.750E+02 0.192E+03 -.584E+02 0.758E+02 -.925E+00 0.699E+00 -.806E+00 0.229E-02 0.190E-02 0.334E-02
0.212E+03 0.290E+03 -.219E+02 -.213E+03 -.291E+03 0.220E+02 0.149E+01 0.204E+01 -.967E-01 -.489E-02 0.705E-02 -.127E-02
-.278E+02 -.525E+02 -.126E+00 0.289E+02 0.542E+02 -.922E-01 -.114E+01 -.181E+01 0.238E+00 -.162E-02 -.182E-02 -.523E-02
-.214E+02 -.303E+03 -.246E+03 0.148E+02 0.334E+03 0.275E+03 0.675E+01 -.315E+02 -.286E+02 -.113E-01 0.293E-02 -.659E-03
0.470E+03 0.667E+01 0.178E+03 -.520E+03 0.414E+01 -.201E+03 0.502E+02 -.108E+02 0.229E+02 -.204E-02 -.414E-01 0.787E-02
-.152E+03 0.429E+03 -.210E+03 0.179E+03 -.471E+03 0.235E+03 -.275E+02 0.418E+02 -.254E+02 -.495E-01 0.136E-01 -.258E-01
0.347E+03 -.307E+03 0.227E+03 -.377E+03 0.347E+03 -.250E+03 0.302E+02 -.407E+02 0.234E+02 -.200E-01 -.138E-01 0.570E-02
-.404E+03 0.226E+03 -.217E+03 0.453E+03 -.242E+03 0.238E+03 -.491E+02 0.152E+02 -.214E+02 -.142E-01 -.140E-01 -.126E-01
-.680E+02 0.618E+02 -.458E+02 0.724E+02 -.649E+02 0.484E+02 -.437E+01 0.304E+01 -.265E+01 -.814E-03 -.112E-03 -.413E-03
0.825E+02 -.416E+02 0.455E+02 -.869E+02 0.446E+02 -.482E+02 0.445E+01 -.293E+01 0.264E+01 -.810E-03 -.108E-02 -.237E-03
0.781E+02 -.550E+02 0.128E+02 -.838E+02 0.556E+02 -.140E+02 0.578E+01 -.607E+00 0.125E+01 0.223E-03 0.769E-03 -.997E-03
0.529E+02 -.894E+02 0.903E+01 -.551E+02 0.946E+02 -.997E+01 0.223E+01 -.524E+01 0.914E+00 0.500E-03 -.188E-03 0.107E-02
-.882E+02 0.237E+02 -.377E+02 0.937E+02 -.244E+02 0.390E+02 -.556E+01 0.661E+00 -.137E+01 -.748E-03 0.512E-03 0.192E-03
-.738E+02 0.542E+02 -.193E+02 0.762E+02 -.595E+02 0.205E+02 -.242E+01 0.533E+01 -.118E+01 0.746E-03 0.812E-03 -.396E-03
0.545E+02 -.783E+02 0.112E+02 -.592E+02 0.816E+02 -.107E+02 0.465E+01 -.334E+01 -.578E+00 0.340E-03 0.138E-02 0.308E-03
0.675E+01 -.669E+02 0.686E+02 -.790E+01 0.708E+02 -.727E+02 0.116E+01 -.384E+01 0.410E+01 -.656E-04 0.173E-03 -.694E-03
-.852E+02 0.400E+02 0.130E+02 0.899E+02 -.433E+02 -.133E+02 -.467E+01 0.332E+01 0.330E+00 0.312E-03 -.685E-03 -.185E-03
-.617E+02 0.393E+02 -.549E+02 0.631E+02 -.428E+02 0.591E+02 -.138E+01 0.353E+01 -.431E+01 0.545E-03 0.197E-03 0.557E-03
0.747E+02 0.102E+03 -.850E+01 -.792E+02 -.108E+03 0.902E+01 0.444E+01 0.606E+01 -.521E+00 -.547E-03 0.165E-02 -.490E-03
-.594E+02 -.125E+02 0.738E+02 0.628E+02 0.129E+02 -.783E+02 -.337E+01 -.324E+00 0.461E+01 0.131E-03 -.156E-03 -.471E-03
-----------------------------------------------------------------------------------------------
-.554E+01 0.215E+02 0.178E+02 0.639E-13 -.229E-12 -.128E-12 0.570E+01 -.214E+02 -.177E+02 -.152E+00 -.536E-01 -.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26824 5.56006 0.25307 -0.044911 0.114448 -0.047034
20.44992 6.47958 0.37970 -0.038917 -0.081912 0.023252
21.48538 5.77157 1.01168 -0.059548 -0.040602 -0.004933
20.99169 4.38834 1.31819 0.149950 -0.094369 0.070759
22.72729 6.34690 1.27985 -0.109360 -0.091069 -0.011256
22.85296 7.67778 0.89187 -0.046970 -0.024361 0.007084
21.81830 8.39149 0.28199 -0.009037 -0.039280 -0.013973
20.58292 7.81432 39.99151 -0.027876 -0.126759 0.043377
22.28649 9.78605 0.05441 0.079617 0.100140 0.012736
24.01986 8.57956 1.05006 0.076775 0.121096 0.011609
24.44694 11.03515 0.57383 -0.009848 -0.017273 0.017782
23.89486 12.31234 0.35487 -0.046586 -0.020399 -0.003828
24.71791 13.43744 0.37627 -0.143858 0.040176 -0.042797
26.08672 13.32268 0.61160 0.053887 0.085390 0.011948
26.62922 12.06731 0.87868 0.057781 -0.138342 0.012292
25.82433 10.93075 0.84434 0.029541 -0.091104 0.007664
27.79175 14.64369 39.59459 0.001710 0.001627 0.022382
27.53929 15.61374 38.62285 -0.088155 0.016953 -0.044064
28.40345 15.74503 37.53338 0.006694 -0.030661 0.000520
29.52561 14.91887 37.42165 0.006343 0.006776 -0.011242
29.81510 14.01146 38.44353 0.012381 -0.001470 -0.013313
28.96421 13.88629 39.54529 0.023273 -0.072606 0.008302
19.67693 4.35296 0.83656 0.151213 0.182859 -0.025374
23.62576 9.86013 0.55348 -0.034183 -0.088868 0.014047
26.84604 14.49117 0.61739 0.089355 0.068523 0.054172
18.17241 5.77801 39.75971 0.025407 -0.007571 0.013828
21.57756 3.46703 1.86937 -0.038687 0.106656 -0.063714
21.64561 10.69385 39.54835 0.003800 -0.001667 -0.025396
25.10737 8.27402 1.51615 -0.027580 -0.016068 0.035425
23.52876 5.79169 1.76564 0.073942 0.014184 0.021189
19.76896 8.35287 39.50810 -0.008483 0.097849 -0.022898
22.83380 12.43168 0.13721 0.100224 -0.050902 0.060461
24.29180 14.42691 0.20073 0.012086 -0.014419 -0.023863
27.68292 11.94928 1.13193 -0.033637 0.051711 -0.062919
26.27494 9.96113 1.05134 -0.090103 0.097080 -0.025831
26.65519 16.24586 38.72628 -0.026836 -0.055507 -0.050313
28.18129 16.47663 36.75350 0.009552 0.017292 0.028813
30.70463 13.38053 38.38280 0.017728 0.046385 0.012713
29.21606 13.20768 0.36099 -0.040247 -0.026245 -0.069434
19.07839 3.53574 0.90675 -0.058137 -0.075687 -0.001032
30.17148 14.98274 36.54230 0.001700 0.037996 0.072860
-----------------------------------------------------------------------------------
total drift: 0.012986 -0.039707 0.001746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3201698328 eV
energy without entropy= -292.3319682654 energy(sigma->0) = -292.32410264
d Force = 0.2805373E-03[ 0.243E-04, 0.537E-03] d Energy = 0.2809876E-03-0.450E-06
d Force =-0.1332493E+01[-0.133E+01,-0.133E+01] d Ewald =-0.1332493E+01-0.231E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3443796E-02 (-0.6583604E-01)
number of electron 140.0000111 magnetization
augmentation part 5.9225142 magnetization
free energy = -0.292323612152E+03 energy without entropy= -0.292335450223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1022129E-02 (-0.1444628E-02)
number of electron 140.0000111 magnetization
augmentation part 5.9234061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
0.9704
free energy = -0.292324634281E+03 energy without entropy= -0.292336476822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1953473E-04 (-0.5096225E-04)
number of electron 140.0000111 magnetization
augmentation part 5.9231387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
0.9896 1.8411
free energy = -0.292324614747E+03 energy without entropy= -0.292336461826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.8498777E-04 (-0.2272758E-04)
number of electron 140.0000111 magnetization
augmentation part 5.9230708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
2.2508 0.9917 0.9917
free energy = -0.292324699734E+03 energy without entropy= -0.292336549550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1123411E-04 (-0.3640074E-05)
number of electron 140.0000111 magnetization
augmentation part 5.9231310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
2.4310 1.0635 1.0635 0.8055
free energy = -0.292324710969E+03 energy without entropy= -0.292336560648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3546006E-05 (-0.4602688E-06)
number of electron 140.0000111 magnetization
augmentation part 5.9231310 magnetization
free energy = -0.292324714515E+03 energy without entropy= -0.292336564206E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3787 2 -60.4614 3 -60.4570 4 -62.3687 5 -60.3449
6 -60.4610 7 -60.4788 8 -60.3625 9 -62.4020 10 -62.3809
11 -60.4274 12 -59.2122 13 -59.1404 14 -60.4949 15 -59.1761
16 -59.1766 17 -60.3879 18 -58.9916 19 -59.0247 20 -58.9236
21 -59.0360 22 -59.0451 23 -75.6233 24 -75.8959 25 -81.5113
26 -80.9757 27 -80.9594 28 -81.0686 29 -81.0552 30 -43.2021
31 -43.2133 32 -42.2844 33 -42.4034 34 -42.5427 35 -42.2547
36 -42.3292 37 -42.2508 38 -42.2725 39 -42.4861 40 -45.4660
41 -42.1994
E-fermi : -5.7131 XC(G=0): -0.1232 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4535 2.00000
2 -27.3647 2.00000
3 -26.9973 2.00000
4 -26.9147 2.00000
5 -26.8920 2.00000
6 -24.7531 2.00000
7 -24.5402 2.00000
8 -22.8716 2.00000
9 -21.7609 2.00000
10 -21.3781 2.00000
11 -20.7060 2.00000
12 -20.1197 2.00000
13 -19.2529 2.00000
14 -18.9297 2.00000
15 -18.6867 2.00000
16 -18.4964 2.00000
17 -17.6491 2.00000
18 -17.6197 2.00000
19 -16.8110 2.00000
20 -16.0955 2.00000
21 -15.9604 2.00000
22 -15.3472 2.00000
23 -15.2792 2.00000
24 -15.0770 2.00000
25 -14.9525 2.00000
26 -14.4181 2.00000
27 -13.7751 2.00000
28 -13.6378 2.00000
29 -13.2959 2.00000
30 -12.9195 2.00000
31 -12.5112 2.00000
32 -12.3718 2.00000
33 -12.2017 2.00000
34 -11.9908 2.00000
35 -11.9095 2.00000
36 -11.8704 2.00000
37 -11.8366 2.00000
38 -11.5104 2.00000
39 -11.3850 2.00000
40 -11.2033 2.00000
41 -11.1898 2.00000
42 -11.0604 2.00000
43 -10.9425 2.00000
44 -10.7897 2.00000
45 -10.6888 2.00000
46 -10.5229 2.00000
47 -10.4883 2.00000
48 -10.3708 2.00000
49 -10.3429 2.00000
50 -10.2058 2.00000
51 -10.1379 2.00000
52 -9.8768 2.00000
53 -9.4483 2.00000
54 -9.1218 2.00000
55 -9.0493 2.00000
56 -8.7962 2.00000
57 -8.5313 2.00000
58 -8.0729 2.00000
59 -7.8724 2.00000
60 -7.7662 2.00000
61 -7.6352 2.00000
62 -7.4002 2.00000
63 -7.2362 2.00000
64 -7.1371 2.00000
65 -6.7622 2.00000
66 -6.7223 2.00000
67 -6.6461 2.00000
68 -6.5204 2.00000
69 -6.2697 2.00060
70 -5.8813 1.99940
71 -4.2817 -0.00000
72 -3.2787 -0.00000
73 -2.9714 -0.00000
74 -1.7183 -0.00000
75 -1.5573 -0.00000
76 -1.3229 -0.00000
77 -1.2996 -0.00000
78 -0.8127 -0.00000
79 -0.5793 -0.00000
80 -0.4497 -0.00000
81 -0.2310 0.00000
82 -0.1891 0.00000
83 -0.1432 0.00000
84 -0.1156 0.00000
85 -0.0536 0.00000
86 -0.0359 0.00000
87 0.0101 0.00000
88 0.0391 0.00000
89 0.0723 0.00000
90 0.0898 0.00000
91 0.1022 0.00000
92 0.1144 0.00000
93 0.1163 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.004 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.004 8.953 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.004 -0.010 -19.663 0.005 0.019
-0.000 -0.001 -0.004 8.953 0.010 0.005 -19.678 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.690
total augmentation occupancy for first ion, spin component: 1
8.992 -4.283 -0.075 -0.193 -0.569 -0.013 -0.044 -0.127
-4.283 2.194 0.098 0.110 0.376 0.009 0.028 0.081
-0.075 0.098 1.581 -0.161 0.010 0.147 -0.029 -0.010
-0.193 0.110 -0.161 1.284 0.295 -0.029 0.104 0.050
-0.569 0.376 0.010 0.295 1.900 -0.010 0.050 0.196
-0.013 0.009 0.147 -0.029 -0.010 0.015 -0.005 -0.003
-0.044 0.028 -0.029 0.104 0.050 -0.005 0.010 0.008
-0.127 0.081 -0.010 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10306.11258 11848.55523 38.75594 4733.70941 -3423.39850 720.98129
Hartree 11225.66677 12858.36072 3044.07790 4591.69018 -2569.14532 277.41986
E(xc) -555.14680 -555.98306 -564.35756 -0.57405 -3.96468 2.37840
Local -23032.06572-26244.88859 -4735.32222 -9364.35528 5920.18152 -954.82309
n-local -261.26382 -259.34564 -246.47242 4.11013 6.64801 -7.54478
augment 27.55944 29.40095 27.26131 1.78690 0.39250 0.13775
Kinetic 2280.56818 2314.77393 2427.00906 33.03599 68.78405 -38.36912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1695125 -7.7266014 -7.6481202 -0.5967243 -0.5024083 0.1803008
in kB -0.1794817 -0.1934279 -0.1914632 -0.0149384 -0.0125773 0.0045137
external PRESSURE = -0.1881243 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.433E+02 0.285E+02 -.108E+03 -.398E+02 -.287E+02 -.256E+01 -.352E+01 0.272E+00 0.837E-03 0.204E-02 0.183E-04
0.121E+03 -.119E+01 0.511E+02 -.122E+03 0.218E+01 -.516E+02 0.280E+00 -.975E+00 0.474E+00 -.192E-03 -.355E-03 0.779E-03
-.426E+02 0.111E+03 -.497E+02 0.437E+02 -.111E+03 0.501E+02 -.105E+01 -.543E-01 -.364E+00 -.138E-02 0.651E-03 -.745E-03
0.502E+01 0.117E+03 -.376E+02 -.239E+01 -.114E+03 0.373E+02 -.258E+01 -.350E+01 0.290E+00 0.600E-03 0.210E-02 -.992E-03
-.143E+03 0.164E+03 -.105E+03 0.146E+03 -.166E+03 0.106E+03 -.246E+01 0.166E+01 -.144E+01 -.278E-02 0.125E-02 -.145E-02
-.528E+02 0.101E+03 -.472E+02 0.531E+02 -.102E+03 0.477E+02 -.244E+00 0.110E+01 -.397E+00 -.267E-02 0.625E-03 -.966E-03
0.116E+03 -.174E+02 0.543E+02 -.117E+03 0.173E+02 -.547E+02 0.117E+01 0.101E+00 0.364E+00 -.213E-05 -.162E-02 0.754E-03
0.205E+03 -.766E+02 0.107E+03 -.208E+03 0.782E+02 -.109E+03 0.239E+01 -.167E+01 0.145E+01 0.124E-02 -.851E-03 0.164E-02
0.952E+02 -.940E+01 0.422E+02 -.971E+02 0.553E+01 -.420E+02 0.200E+01 0.391E+01 -.218E+00 -.134E-03 -.986E-03 0.522E-03
-.372E+02 0.829E+02 -.423E+02 0.342E+02 -.860E+02 0.422E+02 0.304E+01 0.316E+01 0.731E-01 -.213E-02 0.956E-03 -.112E-03
-.180E+02 -.454E+02 -.788E+01 0.218E+02 0.509E+02 0.785E+01 -.387E+01 -.550E+01 0.576E-01 -.221E-02 -.249E-02 0.407E-03
0.159E+03 -.148E+03 0.158E+02 -.161E+03 0.149E+03 -.161E+02 0.257E+01 -.118E+01 0.302E+00 -.426E-02 -.276E-02 0.512E-03
0.135E+03 -.208E+03 0.687E+01 -.135E+03 0.209E+03 -.734E+01 0.737E+00 -.140E+01 0.457E+00 -.395E-02 -.594E-04 -.174E-02
0.326E+00 -.578E+02 -.605E+02 -.400E+01 0.523E+02 0.600E+02 0.367E+01 0.550E+01 0.504E+00 0.387E-03 0.202E-03 -.153E-02
-.194E+03 0.473E+02 -.904E+02 0.195E+03 -.476E+02 0.910E+02 -.136E+01 0.310E+00 -.646E+00 0.947E-03 -.389E-02 -.547E-03
-.166E+03 0.916E+02 -.531E+02 0.168E+03 -.938E+02 0.536E+02 -.193E+01 0.217E+01 -.512E+00 -.157E-02 -.449E-02 0.125E-03
-.817E+02 -.105E+03 0.166E+01 0.860E+02 0.106E+03 -.708E+01 -.428E+01 -.525E+00 0.544E+01 -.907E-03 -.961E-03 -.886E-03
0.675E+02 -.216E+03 0.734E+02 -.686E+02 0.217E+03 -.738E+02 0.114E+01 -.101E+01 0.351E+00 -.180E-02 -.110E-02 -.862E-03
-.226E+02 -.184E+03 0.182E+03 0.228E+02 0.185E+03 -.183E+03 -.197E+00 -.715E+00 0.862E+00 -.561E-03 -.245E-03 0.942E-03
-.171E+03 -.555E+02 0.191E+03 0.172E+03 0.555E+02 -.192E+03 -.592E+00 0.940E-02 0.101E+01 0.308E-03 0.519E-03 0.112E-02
-.237E+03 0.618E+02 0.562E+02 0.238E+03 -.622E+02 -.566E+02 -.979E+00 0.352E+00 0.425E+00 0.234E-04 0.211E-03 0.942E-03
-.191E+03 0.577E+02 -.749E+02 0.192E+03 -.585E+02 0.757E+02 -.923E+00 0.709E+00 -.841E+00 -.464E-03 -.135E-02 -.398E-03
0.212E+03 0.290E+03 -.216E+02 -.213E+03 -.292E+03 0.217E+02 0.140E+01 0.193E+01 -.682E-01 0.227E-02 0.369E-02 -.163E-02
-.276E+02 -.526E+02 -.503E+00 0.287E+02 0.544E+02 0.307E+00 -.109E+01 -.181E+01 0.196E+00 -.273E-02 -.296E-02 0.167E-02
-.212E+02 -.302E+03 -.247E+03 0.146E+02 0.334E+03 0.276E+03 0.665E+01 -.314E+02 -.288E+02 0.646E-02 0.319E-02 -.143E-02
0.470E+03 0.644E+01 0.178E+03 -.521E+03 0.442E+01 -.201E+03 0.503E+02 -.109E+02 0.230E+02 0.603E-03 0.549E-02 -.347E-05
-.152E+03 0.430E+03 -.210E+03 0.180E+03 -.471E+03 0.236E+03 -.277E+02 0.418E+02 -.255E+02 0.269E-02 0.454E-02 -.101E-02
0.347E+03 -.307E+03 0.227E+03 -.377E+03 0.347E+03 -.251E+03 0.302E+02 -.407E+02 0.234E+02 0.729E-03 -.203E-03 -.158E-02
-.404E+03 0.227E+03 -.217E+03 0.453E+03 -.242E+03 0.239E+03 -.491E+02 0.151E+02 -.214E+02 -.241E-02 0.199E-02 0.318E-02
-.681E+02 0.617E+02 -.457E+02 0.725E+02 -.647E+02 0.484E+02 -.438E+01 0.300E+01 -.265E+01 -.403E-03 0.230E-03 -.255E-03
0.824E+02 -.417E+02 0.454E+02 -.868E+02 0.447E+02 -.481E+02 0.442E+01 -.295E+01 0.263E+01 0.862E-04 -.482E-04 0.233E-03
0.782E+02 -.550E+02 0.125E+02 -.840E+02 0.556E+02 -.137E+02 0.581E+01 -.601E+00 0.124E+01 -.454E-03 -.471E-03 0.209E-03
0.528E+02 -.894E+02 0.912E+01 -.550E+02 0.946E+02 -.101E+02 0.222E+01 -.524E+01 0.920E+00 -.617E-03 0.331E-03 -.288E-03
-.882E+02 0.237E+02 -.376E+02 0.937E+02 -.243E+02 0.389E+02 -.557E+01 0.648E+00 -.137E+01 0.310E-03 -.426E-03 -.884E-04
-.738E+02 0.543E+02 -.193E+02 0.762E+02 -.596E+02 0.205E+02 -.242E+01 0.537E+01 -.119E+01 -.541E-03 -.175E-03 -.951E-04
0.546E+02 -.783E+02 0.113E+02 -.594E+02 0.816E+02 -.108E+02 0.467E+01 -.335E+01 -.574E+00 -.959E-04 -.248E-03 -.143E-03
0.664E+01 -.670E+02 0.685E+02 -.778E+01 0.708E+02 -.725E+02 0.115E+01 -.384E+01 0.409E+01 -.586E-04 0.166E-03 0.388E-04
-.853E+02 0.399E+02 0.130E+02 0.900E+02 -.432E+02 -.133E+02 -.468E+01 0.330E+01 0.333E+00 0.107E-03 0.853E-04 0.132E-03
-.617E+02 0.394E+02 -.549E+02 0.631E+02 -.430E+02 0.592E+02 -.138E+01 0.356E+01 -.432E+01 -.970E-04 -.645E-05 -.346E-03
0.746E+02 0.102E+03 -.842E+01 -.790E+02 -.108E+03 0.893E+01 0.440E+01 0.600E+01 -.512E+00 -.298E-03 -.911E-04 -.166E-03
-.595E+02 -.126E+02 0.737E+02 0.628E+02 0.130E+02 -.783E+02 -.337E+01 -.333E+00 0.460E+01 0.273E-03 0.152E-03 0.169E-04
-----------------------------------------------------------------------------------------------
-.551E+01 0.214E+02 0.181E+02 0.121E-12 0.249E-13 -.156E-12 0.555E+01 -.215E+02 -.181E+02 -.149E-01 0.264E-02 -.402E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26764 5.56359 0.25214 0.071980 0.041205 0.017736
20.44985 6.47879 0.38064 -0.057665 0.016783 -0.022064
21.48474 5.77139 1.01133 0.019929 -0.045699 0.027452
20.99483 4.38868 1.31864 0.057845 -0.009379 0.010855
22.72617 6.34628 1.27954 -0.053218 -0.046111 -0.004333
22.85213 7.67781 0.89155 0.016622 -0.060090 0.041481
21.81883 8.39070 0.28206 -0.052452 0.004387 -0.041052
20.58332 7.81321 39.99230 -0.037745 -0.073574 0.025348
22.28660 9.78654 0.05394 0.067454 0.040524 0.026280
24.02020 8.58009 1.05095 0.037462 0.061976 0.015096
24.44619 11.03352 0.57357 -0.010406 -0.022252 0.033441
23.89394 12.31000 0.35572 -0.021040 0.011636 -0.006727
24.71526 13.43670 0.37465 -0.005605 0.032848 -0.016885
26.08692 13.32271 0.61031 -0.000990 0.011758 0.027295
26.62932 12.06426 0.87827 0.002142 -0.011748 -0.015032
25.82300 10.92872 0.84442 0.022511 -0.021860 -0.010540
27.79111 14.64197 39.59360 0.007629 0.028393 0.018629
27.53705 15.61240 38.62248 -0.025615 -0.025021 -0.053080
28.40260 15.74437 37.53435 0.003873 -0.006834 -0.037388
29.52512 14.91878 37.42206 0.010140 0.007429 0.006221
29.81486 14.01135 38.44426 0.018183 0.003981 -0.038007
28.96355 13.88488 39.54531 0.019878 -0.037781 -0.047138
19.67979 4.35609 0.83571 -0.000192 0.008544 -0.017932
23.62455 9.85824 0.55467 0.010917 0.000576 0.001369
26.84828 14.49162 0.61800 0.017883 -0.006760 0.067395
18.17319 5.78255 39.75900 -0.040400 -0.008815 -0.008031
21.58110 3.46932 1.86988 -0.013302 0.040649 -0.033692
21.64720 10.69487 39.54741 -0.001638 -0.005250 -0.027535
25.10766 8.27496 1.51778 -0.038575 -0.015500 0.032184
23.53103 5.79460 1.76582 0.036999 0.010904 0.007457
19.77113 8.35665 39.50895 0.004445 0.059079 -0.007303
22.83345 12.42774 0.14121 0.057768 -0.039955 0.046507
24.29012 14.42661 0.19810 0.004173 -0.025968 -0.019002
27.68324 11.94826 1.13059 -0.030453 0.037666 -0.057114
26.27036 9.96031 1.05142 -0.046146 0.029143 -0.010313
26.65366 16.24314 38.72479 -0.064271 -0.028531 -0.039932
28.18205 16.47801 36.75491 0.009712 -0.000287 0.042863
30.70595 13.38272 38.38313 0.015628 0.039729 0.017202
29.21516 13.20664 0.35901 -0.029499 -0.059014 -0.021245
19.07880 3.53681 0.90566 0.020569 0.026079 -0.008010
30.17241 14.98443 36.54367 -0.004530 0.037140 0.077543
-----------------------------------------------------------------------------------
total drift: 0.026036 -0.029475 -0.001093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3247145146 eV
energy without entropy= -292.3365642064 energy(sigma->0) = -292.32866441
d Force = 0.4492305E-02[ 0.228E-02, 0.670E-02] d Energy = 0.4544682E-02-0.524E-04
d Force =-0.4209767E+01[-0.421E+01,-0.421E+01] d Ewald =-0.4209771E+01 0.470E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004545 1 .order -0.004492 -0.006702 -0.002282
(g-gl).g = 0.199E-01 g.g = 0.208E-01 gl.gl = 0.371E-01
g(Force) = 0.208E-01 g(Stress)= 0.000E+00 ortho = 0.332E-03
gamma = 0.53611
trial = 0.31923
opt step = 0.46849 (harmonic = 0.48406) maximal distance =0.00667041
next E = -292.325253 (d E = -0.00508)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3543941E-03 (-0.1446078E-01)
number of electron 140.0000107 magnetization
augmentation part 5.9229541 magnetization
free energy = -0.292325065363E+03 energy without entropy= -0.292336935601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2357946E-03 (-0.3236652E-03)
number of electron 140.0000107 magnetization
augmentation part 5.9233355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
0.9576
free energy = -0.292325301157E+03 energy without entropy= -0.292337174113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.5159945E-05 (-0.1100797E-04)
number of electron 140.0000107 magnetization
augmentation part 5.9232347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
0.9928 1.8254
free energy = -0.292325295997E+03 energy without entropy= -0.292337171699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2039890E-04 (-0.5137910E-05)
number of electron 140.0000107 magnetization
augmentation part 5.9232187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
2.2288 0.9893 0.9893
free energy = -0.292325316396E+03 energy without entropy= -0.292337193758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4003959E-05 (-0.7681880E-06)
number of electron 140.0000107 magnetization
augmentation part 5.9232187 magnetization
free energy = -0.292325320400E+03 energy without entropy= -0.292337197817E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3788 2 -60.4592 3 -60.4548 4 -62.3681 5 -60.3432
6 -60.4583 7 -60.4759 8 -60.3609 9 -62.4042 10 -62.3816
11 -60.4270 12 -59.2120 13 -59.1430 14 -60.4968 15 -59.1778
16 -59.1756 17 -60.3863 18 -58.9897 19 -59.0235 20 -58.9223
21 -59.0347 22 -59.0429 23 -75.6175 24 -75.8992 25 -81.5115
26 -80.9822 27 -80.9645 28 -81.0721 29 -81.0556 30 -43.1975
31 -43.2082 32 -42.2893 33 -42.4039 34 -42.5435 35 -42.2635
36 -42.3353 37 -42.2459 38 -42.2712 39 -42.4928 40 -45.4433
41 -42.1980
E-fermi : -5.7152 XC(G=0): -0.1219 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4566 2.00000
2 -27.3696 2.00000
3 -26.9991 2.00000
4 -26.9137 2.00000
5 -26.9021 2.00000
6 -24.7589 2.00000
7 -24.5406 2.00000
8 -22.8709 2.00000
9 -21.7582 2.00000
10 -21.3768 2.00000
11 -20.7030 2.00000
12 -20.1178 2.00000
13 -19.2503 2.00000
14 -18.9294 2.00000
15 -18.6871 2.00000
16 -18.4934 2.00000
17 -17.6539 2.00000
18 -17.6159 2.00000
19 -16.8172 2.00000
20 -16.0921 2.00000
21 -15.9604 2.00000
22 -15.3476 2.00000
23 -15.2751 2.00000
24 -15.0759 2.00000
25 -14.9522 2.00000
26 -14.4155 2.00000
27 -13.7725 2.00000
28 -13.6356 2.00000
29 -13.2889 2.00000
30 -12.9230 2.00000
31 -12.5136 2.00000
32 -12.3720 2.00000
33 -12.2031 2.00000
34 -11.9877 2.00000
35 -11.9066 2.00000
36 -11.8726 2.00000
37 -11.8298 2.00000
38 -11.5109 2.00000
39 -11.3856 2.00000
40 -11.2024 2.00000
41 -11.1937 2.00000
42 -11.0644 2.00000
43 -10.9429 2.00000
44 -10.7883 2.00000
45 -10.6912 2.00000
46 -10.5250 2.00000
47 -10.4903 2.00000
48 -10.3769 2.00000
49 -10.3448 2.00000
50 -10.2069 2.00000
51 -10.1393 2.00000
52 -9.8783 2.00000
53 -9.4479 2.00000
54 -9.1214 2.00000
55 -9.0488 2.00000
56 -8.7963 2.00000
57 -8.5302 2.00000
58 -8.0736 2.00000
59 -7.8764 2.00000
60 -7.7645 2.00000
61 -7.6334 2.00000
62 -7.4047 2.00000
63 -7.2378 2.00000
64 -7.1361 2.00000
65 -6.7646 2.00000
66 -6.7228 2.00000
67 -6.6470 2.00000
68 -6.5202 2.00000
69 -6.2673 2.00067
70 -5.8833 1.99933
71 -4.2813 -0.00000
72 -3.2764 -0.00000
73 -2.9718 -0.00000
74 -1.7184 -0.00000
75 -1.5600 -0.00000
76 -1.3216 -0.00000
77 -1.2989 -0.00000
78 -0.8126 -0.00000
79 -0.5790 -0.00000
80 -0.4498 -0.00000
81 -0.2305 0.00000
82 -0.1854 0.00000
83 -0.1422 0.00000
84 -0.1130 0.00000
85 -0.0535 0.00000
86 -0.0373 0.00000
87 0.0115 0.00000
88 0.0394 0.00000
89 0.0731 0.00000
90 0.0903 0.00000
91 0.1039 0.00000
92 0.1154 0.00000
93 0.1179 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.517 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.004 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.004 8.953 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.004 -0.010 -19.663 0.005 0.019
-0.000 -0.000 -0.004 8.953 0.010 0.005 -19.678 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
9.001 -4.288 -0.071 -0.195 -0.570 -0.012 -0.044 -0.127
-4.288 2.197 0.096 0.111 0.376 0.009 0.028 0.081
-0.071 0.096 1.581 -0.160 0.010 0.146 -0.029 -0.010
-0.195 0.111 -0.160 1.285 0.295 -0.029 0.104 0.050
-0.570 0.376 0.010 0.295 1.902 -0.010 0.050 0.197
-0.012 0.009 0.146 -0.029 -0.010 0.015 -0.004 -0.003
-0.044 0.028 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10307.23687 11848.52679 39.62900 4733.02346 -3424.40286 721.92497
Hartree 11226.56701 12858.66426 3044.83116 4591.40450 -2569.80461 278.10978
E(xc) -555.15273 -555.99113 -564.36381 -0.57492 -3.96598 2.37925
Local -23034.04174-26245.23936 -4736.89883 -9363.48083 5921.78854 -956.41827
n-local -261.27613 -259.35226 -246.48023 4.10580 6.64946 -7.53955
augment 27.55811 29.40105 27.25897 1.78856 0.39401 0.13556
Kinetic 2280.57777 2314.89852 2427.01593 33.16594 68.82203 -38.43635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1309873 -7.6922636 -7.6079628 -0.5674937 -0.5194095 0.1553925
in kB -0.1785173 -0.1925683 -0.1904579 -0.0142066 -0.0130029 0.0038901
external PRESSURE = -0.1871812 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.437E+02 0.283E+02 -.109E+03 -.401E+02 -.286E+02 -.255E+01 -.352E+01 0.275E+00 0.587E-03 0.209E-02 -.220E-03
0.121E+03 -.129E+01 0.510E+02 -.122E+03 0.230E+01 -.515E+02 0.283E+00 -.946E+00 0.462E+00 0.174E-03 -.285E-03 0.604E-03
-.426E+02 0.111E+03 -.497E+02 0.437E+02 -.111E+03 0.501E+02 -.103E+01 -.461E-01 -.357E+00 -.858E-03 0.543E-03 -.496E-03
0.526E+01 0.117E+03 -.375E+02 -.266E+01 -.114E+03 0.372E+02 -.259E+01 -.348E+01 0.284E+00 0.135E-02 0.151E-02 -.307E-03
-.143E+03 0.164E+03 -.105E+03 0.146E+03 -.166E+03 0.106E+03 -.244E+01 0.168E+01 -.144E+01 -.180E-02 0.971E-03 -.983E-03
-.530E+02 0.101E+03 -.473E+02 0.532E+02 -.102E+03 0.477E+02 -.237E+00 0.109E+01 -.394E+00 -.144E-02 0.631E-03 -.538E-03
0.116E+03 -.175E+02 0.544E+02 -.117E+03 0.174E+02 -.548E+02 0.116E+01 0.109E+00 0.361E+00 0.255E-03 -.667E-03 0.554E-03
0.206E+03 -.766E+02 0.107E+03 -.208E+03 0.782E+02 -.109E+03 0.239E+01 -.165E+01 0.145E+01 0.997E-03 -.516E-03 0.111E-02
0.954E+02 -.933E+01 0.423E+02 -.974E+02 0.544E+01 -.421E+02 0.201E+01 0.390E+01 -.212E+00 0.102E-03 -.565E-03 0.471E-03
-.373E+02 0.832E+02 -.424E+02 0.343E+02 -.863E+02 0.424E+02 0.303E+01 0.316E+01 0.704E-01 -.126E-02 0.751E-03 -.164E-03
-.180E+02 -.454E+02 -.775E+01 0.219E+02 0.509E+02 0.772E+01 -.387E+01 -.550E+01 0.690E-01 -.146E-02 -.189E-02 0.287E-03
0.159E+03 -.148E+03 0.157E+02 -.161E+03 0.149E+03 -.160E+02 0.257E+01 -.118E+01 0.297E+00 -.272E-02 -.131E-02 0.161E-03
0.134E+03 -.208E+03 0.697E+01 -.135E+03 0.209E+03 -.744E+01 0.767E+00 -.139E+01 0.462E+00 -.250E-02 0.333E-03 -.933E-03
0.441E+00 -.578E+02 -.604E+02 -.413E+01 0.523E+02 0.599E+02 0.366E+01 0.549E+01 0.512E+00 0.564E-04 0.989E-04 -.867E-03
-.194E+03 0.471E+02 -.903E+02 0.195E+03 -.474E+02 0.909E+02 -.137E+01 0.334E+00 -.653E+00 0.699E-03 -.240E-02 -.212E-03
-.166E+03 0.914E+02 -.530E+02 0.168E+03 -.935E+02 0.536E+02 -.193E+01 0.218E+01 -.519E+00 -.716E-03 -.271E-02 0.906E-04
-.817E+02 -.105E+03 0.196E+01 0.860E+02 0.105E+03 -.739E+01 -.427E+01 -.517E+00 0.544E+01 -.350E-03 -.445E-03 -.637E-03
0.676E+02 -.216E+03 0.735E+02 -.687E+02 0.217E+03 -.739E+02 0.116E+01 -.102E+01 0.344E+00 -.904E-03 -.655E-03 -.218E-03
-.226E+02 -.184E+03 0.182E+03 0.228E+02 0.185E+03 -.183E+03 -.196E+00 -.708E+00 0.850E+00 -.454E-03 -.936E-04 0.770E-03
-.171E+03 -.555E+02 0.191E+03 0.172E+03 0.555E+02 -.192E+03 -.591E+00 0.121E-01 0.102E+01 0.279E-03 0.214E-03 0.804E-03
-.237E+03 0.618E+02 0.562E+02 0.238E+03 -.621E+02 -.566E+02 -.975E+00 0.351E+00 0.418E+00 -.966E-04 0.641E-04 0.772E-03
-.191E+03 0.578E+02 -.749E+02 0.192E+03 -.585E+02 0.756E+02 -.922E+00 0.716E+00 -.858E+00 -.307E-03 -.582E-03 -.286E-03
0.212E+03 0.290E+03 -.215E+02 -.213E+03 -.292E+03 0.216E+02 0.136E+01 0.188E+01 -.545E-01 0.116E-02 0.184E-02 -.792E-03
-.276E+02 -.527E+02 -.675E+00 0.287E+02 0.545E+02 0.493E+00 -.107E+01 -.181E+01 0.176E+00 -.152E-02 -.164E-02 0.822E-03
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0.470E+03 0.636E+01 0.178E+03 -.521E+03 0.455E+01 -.201E+03 0.503E+02 -.109E+02 0.230E+02 0.948E-03 0.172E-02 0.732E-03
-.152E+03 0.430E+03 -.210E+03 0.180E+03 -.471E+03 0.236E+03 -.277E+02 0.418E+02 -.255E+02 0.397E-03 0.215E-02 -.963E-03
0.347E+03 -.307E+03 0.228E+03 -.377E+03 0.347E+03 -.251E+03 0.301E+02 -.408E+02 0.235E+02 -.507E-04 -.870E-04 -.639E-03
-.404E+03 0.227E+03 -.218E+03 0.453E+03 -.242E+03 0.239E+03 -.491E+02 0.151E+02 -.215E+02 -.149E-02 0.131E-02 0.140E-02
-.681E+02 0.616E+02 -.457E+02 0.725E+02 -.646E+02 0.484E+02 -.438E+01 0.299E+01 -.264E+01 -.271E-03 0.132E-03 -.170E-03
0.823E+02 -.418E+02 0.454E+02 -.867E+02 0.448E+02 -.480E+02 0.441E+01 -.296E+01 0.263E+01 0.670E-04 -.248E-04 0.141E-03
0.782E+02 -.551E+02 0.124E+02 -.840E+02 0.556E+02 -.136E+02 0.582E+01 -.598E+00 0.123E+01 -.375E-03 -.146E-03 0.433E-04
0.527E+02 -.893E+02 0.916E+01 -.550E+02 0.946E+02 -.101E+02 0.222E+01 -.524E+01 0.922E+00 -.357E-03 0.248E-03 -.121E-03
-.882E+02 0.237E+02 -.376E+02 0.937E+02 -.243E+02 0.389E+02 -.557E+01 0.641E+00 -.137E+01 0.210E-03 -.244E-03 -.311E-04
-.739E+02 0.543E+02 -.193E+02 0.763E+02 -.597E+02 0.205E+02 -.242E+01 0.539E+01 -.120E+01 -.206E-03 -.135E-03 -.571E-04
0.547E+02 -.783E+02 0.113E+02 -.594E+02 0.816E+02 -.108E+02 0.468E+01 -.335E+01 -.572E+00 -.242E-04 -.110E-03 -.357E-04
0.659E+01 -.670E+02 0.685E+02 -.773E+01 0.709E+02 -.725E+02 0.115E+01 -.384E+01 0.408E+01 -.428E-04 0.862E-04 0.268E-04
-.853E+02 0.398E+02 0.130E+02 0.900E+02 -.431E+02 -.133E+02 -.468E+01 0.330E+01 0.335E+00 0.127E-04 0.405E-04 0.904E-04
-.618E+02 0.395E+02 -.549E+02 0.631E+02 -.431E+02 0.593E+02 -.139E+01 0.357E+01 -.433E+01 -.632E-04 0.204E-04 -.196E-03
0.745E+02 0.102E+03 -.839E+01 -.789E+02 -.108E+03 0.889E+01 0.438E+01 0.597E+01 -.508E+00 -.489E-03 -.537E-03 -.228E-04
-.595E+02 -.127E+02 0.737E+02 0.629E+02 0.131E+02 -.782E+02 -.338E+01 -.337E+00 0.459E+01 0.188E-03 0.694E-04 -.647E-05
-----------------------------------------------------------------------------------------------
-.546E+01 0.214E+02 0.182E+02 -.249E-12 0.172E-12 0.171E-12 0.550E+01 -.215E+02 -.182E+02 -.920E-02 0.196E-02 -.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26736 5.56524 0.25171 0.125045 0.007057 0.048269
20.44982 6.47842 0.38108 -0.065969 0.064188 -0.043088
21.48444 5.77131 1.01117 0.056418 -0.047911 0.042345
20.99629 4.38884 1.31885 0.015297 0.031792 -0.018115
22.72564 6.34599 1.27939 -0.026886 -0.024389 -0.001451
22.85174 7.67783 0.89140 0.046180 -0.076558 0.057190
21.81907 8.39033 0.28210 -0.072492 0.024241 -0.054045
20.58351 7.81269 39.99266 -0.041650 -0.048932 0.016829
22.28666 9.78676 0.05372 0.060889 0.012296 0.032601
24.02036 8.58034 1.05136 0.018565 0.034215 0.016434
24.44585 11.03277 0.57345 -0.009406 -0.026320 0.040082
23.89352 12.30891 0.35612 -0.009600 0.025065 -0.008930
24.71402 13.43636 0.37390 0.058324 0.029573 -0.004900
26.08702 13.32273 0.60971 -0.026637 -0.021628 0.034868
26.62937 12.06284 0.87808 -0.025697 0.045104 -0.029074
25.82238 10.92778 0.84445 0.019659 0.009649 -0.018599
27.79081 14.64116 39.59314 0.011354 0.041404 0.016629
27.53600 15.61177 38.62231 0.004497 -0.044343 -0.056715
28.40221 15.74406 37.53480 0.002750 0.004166 -0.053778
29.52489 14.91874 37.42226 0.012223 0.007872 0.014496
29.81475 14.01130 38.44460 0.021395 0.005477 -0.047747
28.96323 13.88422 39.54532 0.018474 -0.019780 -0.073593
19.68113 4.35755 0.83531 -0.069924 -0.072883 -0.014465
23.62398 9.85735 0.55522 0.032076 0.042748 -0.004783
26.84933 14.49183 0.61829 -0.015220 -0.039996 0.073888
18.17355 5.78468 39.75867 -0.071225 -0.010623 -0.018005
21.58275 3.47039 1.87012 -0.002334 0.007549 -0.019090
21.64794 10.69535 39.54697 -0.004491 -0.007476 -0.028077
25.10780 8.27540 1.51854 -0.044349 -0.015166 0.030695
23.53209 5.79596 1.76590 0.019517 0.009726 0.000883
19.77215 8.35841 39.50935 0.010716 0.040985 0.000095
22.83328 12.42589 0.14308 0.037799 -0.034574 0.040062
24.28933 14.42647 0.19687 0.000333 -0.030488 -0.016857
27.68338 11.94778 1.12996 -0.028331 0.031264 -0.054317
26.26822 9.95992 1.05146 -0.025532 -0.002441 -0.003007
26.65294 16.24187 38.72409 -0.081535 -0.015923 -0.035195
28.18240 16.47865 36.75557 0.009883 -0.008237 0.049470
30.70656 13.38374 38.38328 0.014600 0.036964 0.019333
29.21473 13.20615 0.35809 -0.024456 -0.073938 0.001139
19.07899 3.53731 0.90515 0.057004 0.073230 -0.011127
30.17284 14.98522 36.54431 -0.007262 0.037040 0.079655
-----------------------------------------------------------------------------------
total drift: 0.027737 -0.035748 -0.002586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3253204001 eV
energy without entropy= -292.3371978167 energy(sigma->0) = -292.32927954
d Force = 0.5847977E-03[ 0.103E-03, 0.107E-02] d Energy = 0.6058855E-03-0.211E-04
d Force =-0.1968913E+01[-0.197E+01,-0.197E+01] d Ewald =-0.1968913E+01 0.488E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1378283E-02 (-0.2085265E-01)
number of electron 140.0000106 magnetization
augmentation part 5.9226365 magnetization
free energy = -0.292326694679E+03 energy without entropy= -0.292338602355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3718251E-03 (-0.5434884E-03)
number of electron 140.0000106 magnetization
augmentation part 5.9225441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
0.9782
free energy = -0.292327066504E+03 energy without entropy= -0.292338976568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2320069E-04 (-0.2195957E-04)
number of electron 140.0000106 magnetization
augmentation part 5.9224659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
0.9788 1.9096
free energy = -0.292327043304E+03 energy without entropy= -0.292338955004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6796984E-05 (-0.7311687E-05)
number of electron 140.0000106 magnetization
augmentation part 5.9224659 magnetization
free energy = -0.292327050101E+03 energy without entropy= -0.292338962465E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3748 2 -60.4650 3 -60.4597 4 -62.3692 5 -60.3450
6 -60.4610 7 -60.4794 8 -60.3631 9 -62.4099 10 -62.3890
11 -60.4285 12 -59.2119 13 -59.1449 14 -60.4969 15 -59.1789
16 -59.1759 17 -60.3859 18 -58.9914 19 -59.0225 20 -58.9207
21 -59.0336 22 -59.0439 23 -75.6151 24 -75.9112 25 -81.5092
26 -80.9618 27 -80.9695 28 -81.0719 29 -81.0644 30 -43.1912
31 -43.2003 32 -42.3027 33 -42.4095 34 -42.5460 35 -42.2751
36 -42.3286 37 -42.2556 38 -42.2757 39 -42.4878 40 -45.4607
41 -42.2043
E-fermi : -5.7198 XC(G=0): -0.1219 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4629 2.00000
2 -27.3534 2.00000
3 -27.0033 2.00000
4 -26.9051 2.00000
5 -26.8829 2.00000
6 -24.7711 2.00000
7 -24.5323 2.00000
8 -22.8724 2.00000
9 -21.7573 2.00000
10 -21.3778 2.00000
11 -20.7025 2.00000
12 -20.1296 2.00000
13 -19.2533 2.00000
14 -18.9294 2.00000
15 -18.6883 2.00000
16 -18.4958 2.00000
17 -17.6628 2.00000
18 -17.6191 2.00000
19 -16.8237 2.00000
20 -16.0948 2.00000
21 -15.9640 2.00000
22 -15.3504 2.00000
23 -15.2717 2.00000
24 -15.0785 2.00000
25 -14.9540 2.00000
26 -14.4166 2.00000
27 -13.7789 2.00000
28 -13.6366 2.00000
29 -13.2966 2.00000
30 -12.9193 2.00000
31 -12.5177 2.00000
32 -12.3744 2.00000
33 -12.2009 2.00000
34 -11.9859 2.00000
35 -11.9072 2.00000
36 -11.8742 2.00000
37 -11.8378 2.00000
38 -11.5149 2.00000
39 -11.3864 2.00000
40 -11.2024 2.00000
41 -11.1895 2.00000
42 -11.0629 2.00000
43 -10.9461 2.00000
44 -10.7901 2.00000
45 -10.6989 2.00000
46 -10.5280 2.00000
47 -10.4928 2.00000
48 -10.3716 2.00000
49 -10.3460 2.00000
50 -10.2090 2.00000
51 -10.1404 2.00000
52 -9.8656 2.00000
53 -9.4483 2.00000
54 -9.1230 2.00000
55 -9.0500 2.00000
56 -8.7964 2.00000
57 -8.5322 2.00000
58 -8.0774 2.00000
59 -7.8697 2.00000
60 -7.7746 2.00000
61 -7.6295 2.00000
62 -7.3992 2.00000
63 -7.2371 2.00000
64 -7.1348 2.00000
65 -6.7636 2.00000
66 -6.7222 2.00000
67 -6.6508 2.00000
68 -6.5221 2.00000
69 -6.2668 2.00076
70 -5.8878 1.99924
71 -4.2924 -0.00000
72 -3.2742 -0.00000
73 -2.9780 -0.00000
74 -1.7211 -0.00000
75 -1.5623 -0.00000
76 -1.3235 -0.00000
77 -1.2979 -0.00000
78 -0.8101 -0.00000
79 -0.5769 -0.00000
80 -0.4448 -0.00000
81 -0.2297 0.00000
82 -0.1865 0.00000
83 -0.1429 0.00000
84 -0.1193 0.00000
85 -0.0515 0.00000
86 -0.0352 0.00000
87 0.0115 0.00000
88 0.0417 0.00000
89 0.0736 0.00000
90 0.0917 0.00000
91 0.1049 0.00000
92 0.1152 0.00000
93 0.1186 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.918 18.516 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.001 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.001 -0.001 -0.003 8.953 0.010 0.004 -19.678 -0.013
0.008 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.964 -4.265 -0.070 -0.188 -0.552 -0.012 -0.043 -0.124
-4.265 2.183 0.096 0.108 0.365 0.009 0.027 0.079
-0.070 0.096 1.581 -0.159 0.014 0.147 -0.029 -0.010
-0.188 0.108 -0.159 1.282 0.293 -0.029 0.103 0.050
-0.552 0.365 0.014 0.293 1.897 -0.009 0.049 0.196
-0.012 0.009 0.147 -0.029 -0.009 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.124 0.079 -0.010 0.050 0.196 -0.003 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10306.61094 11849.17834 40.23649 4734.69819 -3424.94417 722.07950
Hartree 11226.74986 12858.23791 3045.50298 4591.53870 -2570.14626 278.83659
E(xc) -555.15287 -555.98659 -564.36274 -0.56907 -3.96698 2.37797
Local -23033.81852-26245.28128 -4738.19172 -9364.93545 5922.65007 -957.48373
n-local -261.27856 -259.37076 -246.48743 4.09998 6.65586 -7.53515
augment 27.55617 29.39906 27.24888 1.78695 0.39367 0.13703
Kinetic 2280.64433 2314.81529 2427.01806 33.00411 68.85747 -38.39591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2887870 -7.6081738 -7.6356197 -0.3765901 -0.5003329 0.0162953
in kB -0.1824676 -0.1904632 -0.1911503 -0.0094276 -0.0125253 0.0004079
external PRESSURE = -0.1880270 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.437E+02 0.286E+02 -.110E+03 -.402E+02 -.289E+02 -.256E+01 -.355E+01 0.270E+00 -.155E-03 0.567E-02 -.174E-02
0.121E+03 -.114E+01 0.507E+02 -.121E+03 0.209E+01 -.511E+02 0.302E+00 -.982E+00 0.480E+00 0.737E-02 0.358E-02 0.200E-02
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0.569E+01 0.118E+03 -.373E+02 -.316E+01 -.114E+03 0.370E+02 -.258E+01 -.349E+01 0.290E+00 0.107E-01 -.125E-02 0.406E-02
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0.116E+03 -.176E+02 0.546E+02 -.117E+03 0.175E+02 -.550E+02 0.120E+01 0.881E-01 0.398E+00 0.317E-02 0.113E-02 0.160E-02
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-----------------------------------------------------------------------------------------------
-.523E+01 0.212E+02 0.183E+02 0.270E-12 -.211E-12 0.142E-12 0.521E+01 -.212E+02 -.183E+02 0.466E-01 -.131E-01 0.920E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26920 5.56695 0.25211 -0.101786 -0.025896 -0.030577
20.44868 6.47915 0.38077 0.029198 -0.028234 0.023454
21.48511 5.77042 1.01173 -0.027789 0.013765 -0.012083
20.99796 4.38953 1.31874 -0.048025 0.014596 -0.032719
22.72469 6.34530 1.27923 0.058841 -0.030827 0.034014
22.85214 7.67656 0.89222 -0.025675 0.039980 -0.011091
21.81809 8.39039 0.28123 0.043250 -0.022484 0.015076
20.58298 7.81136 39.99330 -0.054893 0.069326 -0.029115
22.28773 9.78719 0.05406 -0.009675 0.007560 -0.001306
24.02083 8.58115 1.05204 -0.045517 -0.022335 0.010441
24.44535 11.03159 0.57400 0.007445 0.039610 0.031441
23.89294 12.30828 0.35635 0.064652 0.019736 0.007596
24.71381 13.43652 0.37309 0.043940 -0.016283 0.002725
26.08666 13.32238 0.60972 -0.022347 -0.013438 0.029238
26.62898 12.06223 0.87741 -0.035069 0.044411 -0.027855
25.82212 10.92703 0.84418 -0.004503 0.039221 -0.024097
27.79071 14.64109 39.59298 0.017696 0.013781 0.019225
27.53507 15.61043 38.62119 -0.019954 -0.021808 -0.038849
28.40187 15.74384 37.53433 0.007559 -0.022268 -0.023251
29.52487 14.91883 37.42268 -0.002590 0.026859 0.012586
29.81500 14.01135 38.44412 0.013508 0.001334 -0.034377
28.96325 13.88325 39.54409 -0.005875 -0.013654 -0.039566
19.68123 4.35773 0.83469 0.022989 0.024932 -0.012855
23.62397 9.85722 0.55567 0.029465 0.035790 -0.001312
26.85009 14.49136 0.61980 -0.012109 -0.046302 0.048154
18.17270 5.78654 39.75805 0.104746 -0.042029 0.061051
21.58430 3.47154 1.87003 0.008382 -0.017497 -0.007666
21.64857 10.69568 39.54607 0.024826 -0.033654 -0.003655
25.10718 8.27557 1.51979 0.000685 -0.011989 0.043395
23.53344 5.79744 1.76600 -0.005091 0.007156 -0.007712
19.77331 8.36079 39.50974 0.014185 0.013719 0.009857
22.83376 12.42354 0.14555 -0.014450 -0.018916 0.024002
24.28859 14.42582 0.19541 -0.002283 -0.017243 -0.016569
27.68305 11.94785 1.12843 -0.022509 0.027283 -0.050334
26.26573 9.95951 1.05144 0.003217 -0.033198 0.003709
26.65089 16.24038 38.72283 -0.058934 -0.029768 -0.037589
28.18291 16.47912 36.75704 0.003217 0.010409 0.020689
30.70740 13.38534 38.38375 0.025493 0.026101 0.014381
29.21392 13.20443 0.35722 -0.024266 -0.061239 -0.012828
19.08013 3.53902 0.90447 0.008045 0.014616 -0.008373
30.17313 14.98661 36.54627 0.012001 0.038877 0.052745
-----------------------------------------------------------------------------------
total drift: 0.033868 -0.035367 -0.000960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3270501007 eV
energy without entropy= -292.3389624645 energy(sigma->0) = -292.33102089
d Force = 0.1722316E-02[ 0.275E-03, 0.317E-02] d Energy = 0.1729701E-02-0.738E-05
d Force =-0.6326885E+00[-0.635E+00,-0.630E+00] d Ewald =-0.6326892E+00 0.714E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001730 1 .order -0.001722 -0.003170 -0.000275
(g-gl).g = 0.855E-02 g.g = 0.880E-02 gl.gl = 0.208E-01
g(Force) = 0.880E-02 g(Stress)= 0.000E+00 ortho = 0.687E-03
gamma = 0.41053
trial = 0.34908
opt step = 0.38219 (harmonic = 0.38219) maximal distance =0.00270247
next E = -292.327056 (d E = -0.00174)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1965983E-04 (-0.1885498E-03)
number of electron 140.0000106 magnetization
augmentation part 5.9224365 magnetization
free energy = -0.292327062964E+03 energy without entropy= -0.292338977872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3428931E-05 (-0.5208084E-05)
number of electron 140.0000106 magnetization
augmentation part 5.9224365 magnetization
free energy = -0.292327066393E+03 energy without entropy= -0.292338981390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3725 2 -60.4662 3 -60.4605 4 -62.3701 5 -60.3454
6 -60.4604 7 -60.4787 8 -60.3635 9 -62.4096 10 -62.3902
11 -60.4293 12 -59.2122 13 -59.1453 14 -60.4970 15 -59.1792
16 -59.1769 17 -60.3854 18 -58.9915 19 -59.0231 20 -58.9216
21 -59.0344 22 -59.0439 23 -75.6116 24 -75.9160 25 -81.5069
26 -80.9612 27 -80.9713 28 -81.0711 29 -81.0660 30 -43.1909
31 -43.1996 32 -42.3047 33 -42.4104 34 -42.5464 35 -42.2768
36 -42.3280 37 -42.2568 38 -42.2763 39 -42.4873 40 -45.4619
41 -42.2052
E-fermi : -5.7204 XC(G=0): -0.1220 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4639 2.00000
2 -27.3519 2.00000
3 -27.0038 2.00000
4 -26.9032 2.00000
5 -26.8813 2.00000
6 -24.7734 2.00000
7 -24.5307 2.00000
8 -22.8725 2.00000
9 -21.7575 2.00000
10 -21.3781 2.00000
11 -20.7024 2.00000
12 -20.1309 2.00000
13 -19.2537 2.00000
14 -18.9298 2.00000
15 -18.6887 2.00000
16 -18.4962 2.00000
17 -17.6636 2.00000
18 -17.6194 2.00000
19 -16.8244 2.00000
20 -16.0951 2.00000
21 -15.9644 2.00000
22 -15.3508 2.00000
23 -15.2711 2.00000
24 -15.0789 2.00000
25 -14.9543 2.00000
26 -14.4168 2.00000
27 -13.7795 2.00000
28 -13.6367 2.00000
29 -13.2975 2.00000
30 -12.9190 2.00000
31 -12.5185 2.00000
32 -12.3747 2.00000
33 -12.2005 2.00000
34 -11.9859 2.00000
35 -11.9074 2.00000
36 -11.8746 2.00000
37 -11.8385 2.00000
38 -11.5155 2.00000
39 -11.3864 2.00000
40 -11.2027 2.00000
41 -11.1894 2.00000
42 -11.0631 2.00000
43 -10.9465 2.00000
44 -10.7904 2.00000
45 -10.6998 2.00000
46 -10.5285 2.00000
47 -10.4933 2.00000
48 -10.3713 2.00000
49 -10.3463 2.00000
50 -10.2095 2.00000
51 -10.1407 2.00000
52 -9.8645 2.00000
53 -9.4486 2.00000
54 -9.1233 2.00000
55 -9.0504 2.00000
56 -8.7966 2.00000
57 -8.5326 2.00000
58 -8.0783 2.00000
59 -7.8692 2.00000
60 -7.7758 2.00000
61 -7.6284 2.00000
62 -7.3990 2.00000
63 -7.2373 2.00000
64 -7.1341 2.00000
65 -6.7638 2.00000
66 -6.7224 2.00000
67 -6.6515 2.00000
68 -6.5225 2.00000
69 -6.2670 2.00077
70 -5.8884 1.99923
71 -4.2936 -0.00000
72 -3.2742 -0.00000
73 -2.9788 -0.00000
74 -1.7217 -0.00000
75 -1.5627 -0.00000
76 -1.3239 -0.00000
77 -1.2980 -0.00000
78 -0.8098 -0.00000
79 -0.5770 -0.00000
80 -0.4443 -0.00000
81 -0.2300 0.00000
82 -0.1864 0.00000
83 -0.1434 0.00000
84 -0.1199 0.00000
85 -0.0513 0.00000
86 -0.0347 0.00000
87 0.0113 0.00000
88 0.0418 0.00000
89 0.0735 0.00000
90 0.0917 0.00000
91 0.1045 0.00000
92 0.1148 0.00000
93 0.1183 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.918 18.516 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.001 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.001 -0.001 -0.003 8.953 0.010 0.004 -19.678 -0.013
0.008 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.961 -4.263 -0.070 -0.187 -0.549 -0.012 -0.043 -0.124
-4.263 2.182 0.096 0.107 0.364 0.009 0.027 0.079
-0.070 0.096 1.581 -0.159 0.014 0.147 -0.029 -0.010
-0.187 0.107 -0.159 1.282 0.293 -0.029 0.103 0.049
-0.549 0.364 0.014 0.293 1.896 -0.009 0.049 0.196
-0.012 0.009 0.147 -0.029 -0.009 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.124 0.079 -0.010 0.049 0.196 -0.003 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10306.55161 11849.24022 40.29423 4734.85711 -3424.99541 722.09431
Hartree 11226.76529 12858.19342 3045.56529 4591.54855 -2570.18393 278.90766
E(xc) -555.15279 -555.98609 -564.36257 -0.56858 -3.96706 2.37787
Local -23033.79531-26245.27957 -4738.31254 -9365.06972 5922.73658 -957.58909
n-local -261.27808 -259.37436 -246.48864 4.10061 6.65619 -7.53469
augment 27.55651 29.39933 27.24861 1.78682 0.39371 0.13703
Kinetic 2280.65017 2314.80566 2427.01950 32.98802 68.86146 -38.39260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3027504 -7.6015429 -7.6362621 -0.3571931 -0.4984721 0.0004967
in kB -0.1828172 -0.1902972 -0.1911663 -0.0089420 -0.0124788 0.0000124
external PRESSURE = -0.1880936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.437E+02 0.286E+02 -.110E+03 -.402E+02 -.289E+02 -.257E+01 -.355E+01 0.268E+00 0.323E-02 -.275E-02 0.212E-02
0.121E+03 -.112E+01 0.507E+02 -.121E+03 0.207E+01 -.511E+02 0.303E+00 -.985E+00 0.482E+00 0.547E-02 -.114E-02 0.221E-02
-.423E+02 0.111E+03 -.494E+02 0.433E+02 -.111E+03 0.498E+02 -.104E+01 -.184E-01 -.374E+00 0.693E-04 0.219E-02 -.716E-03
0.574E+01 0.118E+03 -.373E+02 -.321E+01 -.114E+03 0.369E+02 -.258E+01 -.349E+01 0.291E+00 -.159E-02 0.375E-03 -.325E-03
-.143E+03 0.164E+03 -.105E+03 0.146E+03 -.166E+03 0.106E+03 -.239E+01 0.169E+01 -.142E+01 0.294E-02 0.258E-02 0.107E-03
-.530E+02 0.101E+03 -.472E+02 0.532E+02 -.102E+03 0.476E+02 -.271E+00 0.113E+01 -.426E+00 0.100E-02 0.332E-02 -.895E-03
0.116E+03 -.176E+02 0.546E+02 -.117E+03 0.175E+02 -.550E+02 0.121E+01 0.862E-01 0.401E+00 0.404E-02 0.164E-02 0.158E-02
0.205E+03 -.769E+02 0.107E+03 -.208E+03 0.786E+02 -.109E+03 0.240E+01 -.158E+01 0.142E+01 0.492E-02 0.364E-02 0.624E-03
0.957E+02 -.934E+01 0.422E+02 -.977E+02 0.547E+01 -.420E+02 0.200E+01 0.388E+01 -.215E+00 -.178E-02 -.390E-03 0.566E-03
-.369E+02 0.832E+02 -.423E+02 0.339E+02 -.864E+02 0.423E+02 0.301E+01 0.313E+01 0.731E-01 -.486E-03 -.228E-02 -.803E-03
-.182E+02 -.458E+02 -.791E+01 0.221E+02 0.513E+02 0.788E+01 -.388E+01 -.549E+01 0.587E-01 0.193E-03 0.111E-02 -.736E-04
0.158E+03 -.148E+03 0.156E+02 -.161E+03 0.149E+03 -.159E+02 0.260E+01 -.119E+01 0.309E+00 0.132E-02 0.377E-03 0.188E-03
0.134E+03 -.208E+03 0.721E+01 -.135E+03 0.209E+03 -.768E+01 0.759E+00 -.142E+01 0.468E+00 -.773E-04 -.114E-02 0.801E-03
0.485E+00 -.579E+02 -.603E+02 -.417E+01 0.524E+02 0.599E+02 0.366E+01 0.548E+01 0.509E+00 -.545E-03 0.114E-03 -.308E-03
-.194E+03 0.471E+02 -.901E+02 0.195E+03 -.474E+02 0.907E+02 -.138E+01 0.330E+00 -.650E+00 -.899E-03 0.460E-04 0.367E-03
-.166E+03 0.911E+02 -.529E+02 0.168E+03 -.933E+02 0.534E+02 -.195E+01 0.219E+01 -.515E+00 -.701E-04 0.321E-04 0.252E-03
-.816E+02 -.105E+03 0.177E+01 0.859E+02 0.105E+03 -.718E+01 -.427E+01 -.539E+00 0.543E+01 -.747E-03 0.157E-03 0.102E-02
0.679E+02 -.216E+03 0.737E+02 -.691E+02 0.217E+03 -.741E+02 0.115E+01 -.101E+01 0.364E+00 0.380E-03 0.115E-02 0.200E-02
-.226E+02 -.184E+03 0.182E+03 0.228E+02 0.185E+03 -.183E+03 -.198E+00 -.722E+00 0.871E+00 -.165E-03 0.895E-03 0.111E-02
-.171E+03 -.556E+02 0.191E+03 0.172E+03 0.556E+02 -.192E+03 -.596E+00 0.179E-01 0.102E+01 -.179E-03 0.639E-03 -.195E-03
-.237E+03 0.618E+02 0.561E+02 0.238E+03 -.621E+02 -.566E+02 -.983E+00 0.351E+00 0.425E+00 -.309E-04 -.183E-03 0.992E-03
-.191E+03 0.579E+02 -.747E+02 0.192E+03 -.587E+02 0.755E+02 -.928E+00 0.723E+00 -.833E+00 -.105E-02 0.111E-02 0.151E-02
0.212E+03 0.290E+03 -.213E+02 -.213E+03 -.292E+03 0.214E+02 0.134E+01 0.191E+01 -.505E-01 0.425E-02 0.114E-02 0.226E-02
-.273E+02 -.524E+02 -.752E+00 0.285E+02 0.543E+02 0.572E+00 -.108E+01 -.181E+01 0.180E+00 -.187E-02 -.285E-02 -.280E-03
-.215E+02 -.302E+03 -.248E+03 0.150E+02 0.333E+03 0.277E+03 0.651E+01 -.314E+02 -.290E+02 -.237E-02 -.686E-03 -.613E-02
0.470E+03 0.656E+01 0.178E+03 -.520E+03 0.425E+01 -.201E+03 0.501E+02 -.108E+02 0.229E+02 0.118E-01 -.635E-02 0.570E-02
-.152E+03 0.430E+03 -.210E+03 0.180E+03 -.472E+03 0.236E+03 -.277E+02 0.418E+02 -.255E+02 -.268E-02 -.259E-02 0.633E-03
0.347E+03 -.306E+03 0.228E+03 -.377E+03 0.347E+03 -.251E+03 0.301E+02 -.407E+02 0.235E+02 0.206E-03 -.238E-02 0.564E-02
-.404E+03 0.227E+03 -.218E+03 0.453E+03 -.242E+03 0.240E+03 -.491E+02 0.152E+02 -.215E+02 0.156E-02 -.158E-02 -.419E-02
-.682E+02 0.615E+02 -.457E+02 0.725E+02 -.644E+02 0.484E+02 -.438E+01 0.296E+01 -.264E+01 0.356E-03 0.374E-03 -.493E-04
0.822E+02 -.419E+02 0.454E+02 -.866E+02 0.449E+02 -.480E+02 0.438E+01 -.298E+01 0.262E+01 0.992E-03 0.570E-03 0.167E-03
0.783E+02 -.551E+02 0.122E+02 -.842E+02 0.556E+02 -.134E+02 0.585E+01 -.590E+00 0.123E+01 -.157E-03 0.659E-04 -.132E-03
0.527E+02 -.893E+02 0.925E+01 -.550E+02 0.946E+02 -.102E+02 0.223E+01 -.525E+01 0.928E+00 0.173E-03 -.266E-03 0.276E-03
-.882E+02 0.237E+02 -.375E+02 0.938E+02 -.243E+02 0.388E+02 -.558E+01 0.637E+00 -.136E+01 -.289E-03 -.133E-03 0.901E-04
-.739E+02 0.543E+02 -.194E+02 0.763E+02 -.598E+02 0.206E+02 -.242E+01 0.542E+01 -.120E+01 0.128E-03 -.572E-03 0.674E-04
0.547E+02 -.782E+02 0.114E+02 -.594E+02 0.815E+02 -.109E+02 0.467E+01 -.334E+01 -.569E+00 0.487E-03 0.911E-04 0.300E-03
0.656E+01 -.672E+02 0.684E+02 -.770E+01 0.710E+02 -.725E+02 0.115E+01 -.386E+01 0.409E+01 -.290E-04 0.215E-03 -.156E-03
-.854E+02 0.398E+02 0.129E+02 0.901E+02 -.430E+02 -.132E+02 -.469E+01 0.329E+01 0.329E+00 0.132E-03 -.283E-03 0.287E-04
-.617E+02 0.395E+02 -.549E+02 0.631E+02 -.431E+02 0.592E+02 -.138E+01 0.356E+01 -.432E+01 -.130E-03 0.335E-03 -.248E-04
0.746E+02 0.102E+03 -.839E+01 -.790E+02 -.108E+03 0.890E+01 0.441E+01 0.601E+01 -.512E+00 0.798E-03 -.130E-03 0.477E-03
-.596E+02 -.128E+02 0.737E+02 0.630E+02 0.132E+02 -.783E+02 -.339E+01 -.346E+00 0.460E+01 0.190E-03 -.171E-04 -.406E-03
-----------------------------------------------------------------------------------------------
-.518E+01 0.212E+02 0.183E+02 -.163E-12 0.345E-12 0.995E-13 0.518E+01 -.212E+02 -.183E+02 0.295E-01 -.353E-02 0.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26937 5.56711 0.25214 -0.124728 -0.028973 -0.038516
20.44857 6.47922 0.38074 0.038187 -0.035760 0.029584
21.48517 5.77034 1.01178 -0.034889 0.019162 -0.016823
20.99812 4.38960 1.31873 -0.054311 0.013366 -0.034536
22.72460 6.34523 1.27921 0.066756 -0.032012 0.037586
22.85218 7.67644 0.89230 -0.032025 0.051232 -0.017324
21.81800 8.39039 0.28114 0.054391 -0.026910 0.021557
20.58293 7.81124 39.99336 -0.057087 0.079107 -0.032790
22.28783 9.78723 0.05409 -0.017005 0.007025 -0.005374
24.02087 8.58123 1.05210 -0.051953 -0.027844 0.010717
24.44531 11.03148 0.57406 0.009005 0.045131 0.030924
23.89289 12.30822 0.35637 0.070958 0.019050 0.009341
24.71380 13.43654 0.37301 0.042591 -0.018916 0.002961
26.08663 13.32235 0.60972 -0.021335 -0.012330 0.028671
26.62894 12.06217 0.87734 -0.035640 0.044171 -0.028331
25.82210 10.92696 0.84415 -0.006559 0.041598 -0.024745
27.79070 14.64108 39.59296 0.018085 0.010606 0.019220
27.53498 15.61030 38.62108 -0.022479 -0.020517 -0.038138
28.40184 15.74382 37.53428 0.008086 -0.025034 -0.020552
29.52487 14.91884 37.42273 -0.003516 0.028653 0.012587
29.81503 14.01135 38.44407 0.012900 0.000902 -0.033041
28.96325 13.88316 39.54397 -0.008060 -0.013861 -0.037141
19.68124 4.35774 0.83463 0.032844 0.034248 -0.013238
23.62397 9.85721 0.55571 0.030706 0.035633 -0.000041
26.85016 14.49132 0.61995 -0.010829 -0.047061 0.049263
18.17262 5.78672 39.75799 0.119794 -0.044026 0.067694
21.58445 3.47165 1.87002 0.010229 -0.018282 -0.007135
21.64863 10.69572 39.54599 0.028386 -0.035821 -0.003619
25.10712 8.27558 1.51991 0.002708 -0.011009 0.046106
23.53356 5.79758 1.76601 -0.007608 0.007042 -0.008659
19.77342 8.36102 39.50977 0.014844 0.010867 0.011016
22.83381 12.42332 0.14578 -0.019575 -0.017492 0.022536
24.28851 14.42576 0.19527 -0.002353 -0.015873 -0.016568
27.68302 11.94786 1.12829 -0.021822 0.026893 -0.050005
26.26549 9.95947 1.05144 0.006029 -0.035974 0.004333
26.65069 16.24024 38.72271 -0.056796 -0.031236 -0.037857
28.18296 16.47917 36.75718 0.002754 0.012107 0.018014
30.70748 13.38550 38.38380 0.026517 0.025216 0.013999
29.21384 13.20427 0.35714 -0.024098 -0.060295 -0.014066
19.08024 3.53918 0.90440 0.002944 0.008145 -0.008106
30.17316 14.98674 36.54645 0.013953 0.039070 0.050498
-----------------------------------------------------------------------------------
total drift: 0.027286 -0.033157 -0.003149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3270663925 eV
energy without entropy= -292.3389813900 energy(sigma->0) = -292.33103806
d Force = 0.1435559E-04[ 0.267E-05, 0.260E-04] d Energy = 0.1629178E-04-0.194E-05
d Force =-0.6025484E-01[-0.603E-01,-0.602E-01] d Ewald =-0.6025484E-01 0.909E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1362954E-02 (-0.1922099E-01)
number of electron 140.0000105 magnetization
augmentation part 5.9233310 magnetization
free energy = -0.292328425917E+03 energy without entropy= -0.292340369066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3177920E-03 (-0.4437409E-03)
number of electron 140.0000105 magnetization
augmentation part 5.9231397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
1.0277
free energy = -0.292328743709E+03 energy without entropy= -0.292340684341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1725792E-04 (-0.1795905E-04)
number of electron 140.0000105 magnetization
augmentation part 5.9231706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
0.9777 1.9317
free energy = -0.292328726451E+03 energy without entropy= -0.292340662773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2235128E-04 (-0.6704284E-05)
number of electron 140.0000105 magnetization
augmentation part 5.9231778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
2.2700 0.9792 0.9792
free energy = -0.292328748803E+03 energy without entropy= -0.292340679863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3848232E-05 (-0.1040764E-05)
number of electron 140.0000105 magnetization
augmentation part 5.9231778 magnetization
free energy = -0.292328752651E+03 energy without entropy= -0.292340682631E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3731 2 -60.4657 3 -60.4608 4 -62.3657 5 -60.3464
6 -60.4620 7 -60.4803 8 -60.3642 9 -62.4124 10 -62.3916
11 -60.4259 12 -59.2098 13 -59.1439 14 -60.4930 15 -59.1758
16 -59.1739 17 -60.3857 18 -58.9951 19 -59.0228 20 -58.9205
21 -59.0342 22 -59.0464 23 -75.6079 24 -75.9182 25 -81.5005
26 -80.9731 27 -80.9633 28 -81.0759 29 -81.0648 30 -43.2010
31 -43.2132 32 -42.3026 33 -42.4102 34 -42.5448 35 -42.2717
36 -42.3205 37 -42.2655 38 -42.2822 39 -42.4770 40 -45.4663
41 -42.2130
E-fermi : -5.7238 XC(G=0): -0.1220 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4655 2.00000
2 -27.3586 2.00000
3 -27.0051 2.00000
4 -26.8909 2.00000
5 -26.8905 2.00000
6 -24.7763 2.00000
7 -24.5335 2.00000
8 -22.8697 2.00000
9 -21.7603 2.00000
10 -21.3806 2.00000
11 -20.7044 2.00000
12 -20.1304 2.00000
13 -19.2551 2.00000
14 -18.9294 2.00000
15 -18.6894 2.00000
16 -18.4986 2.00000
17 -17.6638 2.00000
18 -17.6217 2.00000
19 -16.8253 2.00000
20 -16.0937 2.00000
21 -15.9660 2.00000
22 -15.3507 2.00000
23 -15.2735 2.00000
24 -15.0793 2.00000
25 -14.9563 2.00000
26 -14.4151 2.00000
27 -13.7812 2.00000
28 -13.6360 2.00000
29 -13.2993 2.00000
30 -12.9199 2.00000
31 -12.5195 2.00000
32 -12.3766 2.00000
33 -12.2030 2.00000
34 -11.9857 2.00000
35 -11.9160 2.00000
36 -11.8773 2.00000
37 -11.8341 2.00000
38 -11.5135 2.00000
39 -11.3833 2.00000
40 -11.2027 2.00000
41 -11.1916 2.00000
42 -11.0634 2.00000
43 -10.9453 2.00000
44 -10.7917 2.00000
45 -10.6995 2.00000
46 -10.5288 2.00000
47 -10.4945 2.00000
48 -10.3755 2.00000
49 -10.3462 2.00000
50 -10.2102 2.00000
51 -10.1396 2.00000
52 -9.8717 2.00000
53 -9.4499 2.00000
54 -9.1222 2.00000
55 -9.0504 2.00000
56 -8.7977 2.00000
57 -8.5327 2.00000
58 -8.0796 2.00000
59 -7.8704 2.00000
60 -7.7747 2.00000
61 -7.6275 2.00000
62 -7.4005 2.00000
63 -7.2383 2.00000
64 -7.1312 2.00000
65 -6.7637 2.00000
66 -6.7223 2.00000
67 -6.6520 2.00000
68 -6.5241 2.00000
69 -6.2684 2.00081
70 -5.8918 1.99919
71 -4.2935 -0.00000
72 -3.2769 -0.00000
73 -2.9786 -0.00000
74 -1.7208 -0.00000
75 -1.5613 -0.00000
76 -1.3233 -0.00000
77 -1.2983 -0.00000
78 -0.8100 -0.00000
79 -0.5772 -0.00000
80 -0.4423 -0.00000
81 -0.2308 0.00000
82 -0.1812 0.00000
83 -0.1426 0.00000
84 -0.1183 0.00000
85 -0.0512 0.00000
86 -0.0362 0.00000
87 0.0112 0.00000
88 0.0413 0.00000
89 0.0732 0.00000
90 0.0918 0.00000
91 0.1040 0.00000
92 0.1150 0.00000
93 0.1171 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.677 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.688
total augmentation occupancy for first ion, spin component: 1
8.996 -4.284 -0.066 -0.193 -0.560 -0.011 -0.044 -0.126
-4.284 2.194 0.094 0.111 0.370 0.009 0.028 0.080
-0.066 0.094 1.582 -0.159 0.013 0.147 -0.029 -0.010
-0.193 0.111 -0.159 1.283 0.294 -0.029 0.104 0.050
-0.560 0.370 0.013 0.294 1.902 -0.009 0.050 0.197
-0.011 0.009 0.147 -0.029 -0.009 0.015 -0.004 -0.003
-0.044 0.028 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10307.88256 11849.22427 41.15907 4735.48088 -3425.52234 723.54217
Hartree 11227.34017 12858.57922 3046.77571 4592.05358 -2570.52845 279.65268
E(xc) -555.17372 -556.01030 -564.38729 -0.56743 -3.96837 2.38007
Local -23035.51460-26245.71676 -4740.41532 -9366.19223 5923.55937 -959.66547
n-local -261.33203 -259.40959 -246.51152 4.08888 6.66226 -7.54960
augment 27.55383 29.40294 27.24501 1.78613 0.39515 0.13435
Kinetic 2280.75666 2315.02192 2427.12096 32.98203 68.89342 -38.42407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0872768 -7.5084379 -7.6135395 -0.3681633 -0.5089657 0.0701360
in kB -0.1774230 -0.1879664 -0.1905975 -0.0092166 -0.0127415 0.0017558
external PRESSURE = -0.1853290 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.439E+02 0.283E+02 -.109E+03 -.405E+02 -.285E+02 -.256E+01 -.354E+01 0.267E+00 -.263E-02 0.202E-02 -.135E-02
0.121E+03 -.126E+01 0.505E+02 -.121E+03 0.221E+01 -.510E+02 0.311E+00 -.955E+00 0.477E+00 -.392E-02 -.190E-03 -.652E-03
-.423E+02 0.111E+03 -.494E+02 0.433E+02 -.111E+03 0.497E+02 -.104E+01 -.526E-02 -.379E+00 -.629E-03 -.806E-03 0.186E-03
0.576E+01 0.118E+03 -.373E+02 -.321E+01 -.115E+03 0.371E+02 -.258E+01 -.349E+01 0.289E+00 -.181E-04 0.166E-02 -.119E-02
-.143E+03 0.164E+03 -.104E+03 0.146E+03 -.166E+03 0.106E+03 -.240E+01 0.173E+01 -.143E+01 0.786E-03 -.345E-03 0.652E-03
-.529E+02 0.101E+03 -.473E+02 0.531E+02 -.102E+03 0.477E+02 -.261E+00 0.113E+01 -.434E+00 0.313E-03 0.641E-03 0.736E-03
0.116E+03 -.176E+02 0.549E+02 -.117E+03 0.174E+02 -.553E+02 0.121E+01 0.973E-01 0.415E+00 -.937E-03 0.114E-02 -.132E-03
0.205E+03 -.770E+02 0.107E+03 -.208E+03 0.787E+02 -.108E+03 0.245E+01 -.158E+01 0.143E+01 -.309E-02 0.114E-02 -.479E-03
0.957E+02 -.915E+01 0.420E+02 -.977E+02 0.524E+01 -.417E+02 0.200E+01 0.387E+01 -.227E+00 0.177E-03 0.170E-02 -.118E-03
-.370E+02 0.832E+02 -.424E+02 0.339E+02 -.864E+02 0.423E+02 0.302E+01 0.314E+01 0.768E-01 -.108E-03 0.170E-02 0.107E-02
-.182E+02 -.459E+02 -.827E+01 0.221E+02 0.514E+02 0.825E+01 -.388E+01 -.550E+01 0.383E-01 0.198E-03 0.851E-03 0.624E-03
0.158E+03 -.148E+03 0.156E+02 -.161E+03 0.149E+03 -.159E+02 0.258E+01 -.120E+01 0.318E+00 0.149E-02 -.132E-02 0.109E-02
0.135E+03 -.208E+03 0.751E+01 -.135E+03 0.210E+03 -.798E+01 0.732E+00 -.142E+01 0.471E+00 0.132E-02 -.251E-02 -.242E-03
0.474E+00 -.583E+02 -.604E+02 -.414E+01 0.528E+02 0.599E+02 0.367E+01 0.548E+01 0.501E+00 -.201E-02 -.245E-02 -.106E-02
-.194E+03 0.473E+02 -.899E+02 0.195E+03 -.476E+02 0.906E+02 -.137E+01 0.307E+00 -.641E+00 -.321E-02 0.713E-03 -.253E-02
-.166E+03 0.913E+02 -.527E+02 0.168E+03 -.934E+02 0.532E+02 -.196E+01 0.217E+01 -.497E+00 -.275E-02 0.149E-02 -.142E-02
-.815E+02 -.105E+03 0.136E+01 0.857E+02 0.106E+03 -.675E+01 -.427E+01 -.568E+00 0.541E+01 -.143E-04 -.987E-03 -.293E-02
0.683E+02 -.215E+03 0.738E+02 -.695E+02 0.216E+03 -.742E+02 0.114E+01 -.993E+00 0.395E+00 -.474E-03 -.137E-02 -.317E-02
-.224E+02 -.184E+03 0.182E+03 0.226E+02 0.185E+03 -.183E+03 -.209E+00 -.724E+00 0.895E+00 0.773E-03 -.226E-03 -.161E-02
-.171E+03 -.558E+02 0.190E+03 0.172E+03 0.558E+02 -.191E+03 -.595E+00 0.125E-01 0.101E+01 0.130E-02 0.965E-03 -.315E-04
-.237E+03 0.619E+02 0.562E+02 0.238E+03 -.622E+02 -.566E+02 -.997E+00 0.352E+00 0.446E+00 0.983E-03 0.847E-03 -.175E-02
-.191E+03 0.582E+02 -.745E+02 0.192E+03 -.589E+02 0.753E+02 -.927E+00 0.728E+00 -.798E+00 0.184E-03 -.911E-03 -.324E-02
0.211E+03 0.290E+03 -.212E+02 -.213E+03 -.292E+03 0.212E+02 0.133E+01 0.188E+01 -.171E-01 -.113E-02 0.376E-02 -.284E-02
-.273E+02 -.521E+02 -.767E+00 0.284E+02 0.539E+02 0.567E+00 -.110E+01 -.181E+01 0.206E+00 0.138E-02 0.374E-02 0.953E-03
-.222E+02 -.302E+03 -.248E+03 0.158E+02 0.333E+03 0.277E+03 0.639E+01 -.313E+02 -.290E+02 -.219E-02 -.514E-02 0.266E-02
0.470E+03 0.641E+01 0.178E+03 -.521E+03 0.446E+01 -.201E+03 0.503E+02 -.109E+02 0.230E+02 0.606E-02 0.131E-02 0.342E-02
-.152E+03 0.430E+03 -.210E+03 0.180E+03 -.471E+03 0.236E+03 -.277E+02 0.418E+02 -.255E+02 0.261E-02 0.334E-03 -.127E-02
0.347E+03 -.306E+03 0.228E+03 -.377E+03 0.347E+03 -.252E+03 0.301E+02 -.407E+02 0.236E+02 -.278E-03 0.164E-03 -.299E-02
-.404E+03 0.227E+03 -.218E+03 0.453E+03 -.242E+03 0.240E+03 -.490E+02 0.152E+02 -.216E+02 -.710E-03 0.106E-02 0.606E-02
-.682E+02 0.615E+02 -.457E+02 0.727E+02 -.644E+02 0.484E+02 -.440E+01 0.296E+01 -.264E+01 0.162E-04 0.187E-03 -.609E-04
0.822E+02 -.420E+02 0.454E+02 -.866E+02 0.451E+02 -.480E+02 0.439E+01 -.300E+01 0.263E+01 -.371E-03 0.845E-04 0.206E-04
0.784E+02 -.550E+02 0.120E+02 -.842E+02 0.556E+02 -.132E+02 0.585E+01 -.577E+00 0.121E+01 0.137E-03 -.201E-03 0.171E-03
0.528E+02 -.893E+02 0.933E+01 -.550E+02 0.945E+02 -.103E+02 0.224E+01 -.524E+01 0.933E+00 0.165E-03 -.503E-03 -.544E-04
-.882E+02 0.237E+02 -.374E+02 0.938E+02 -.243E+02 0.388E+02 -.558E+01 0.636E+00 -.136E+01 -.430E-03 -.102E-04 -.467E-03
-.738E+02 0.543E+02 -.194E+02 0.762E+02 -.597E+02 0.206E+02 -.240E+01 0.541E+01 -.121E+01 -.400E-03 0.335E-03 -.258E-03
0.547E+02 -.781E+02 0.114E+02 -.594E+02 0.813E+02 -.109E+02 0.466E+01 -.332E+01 -.567E+00 -.150E-03 -.205E-04 -.462E-03
0.654E+01 -.673E+02 0.684E+02 -.769E+01 0.712E+02 -.725E+02 0.115E+01 -.388E+01 0.409E+01 0.143E-03 -.701E-04 -.577E-04
-.855E+02 0.397E+02 0.128E+02 0.902E+02 -.430E+02 -.132E+02 -.470E+01 0.329E+01 0.319E+00 0.304E-05 0.242E-03 -.185E-03
-.617E+02 0.395E+02 -.547E+02 0.630E+02 -.431E+02 0.590E+02 -.137E+01 0.356E+01 -.431E+01 0.118E-03 -.252E-03 -.342E-03
0.747E+02 0.102E+03 -.840E+01 -.791E+02 -.108E+03 0.891E+01 0.442E+01 0.602E+01 -.514E+00 -.448E-03 0.139E-03 -.267E-03
-.597E+02 -.129E+02 0.737E+02 0.632E+02 0.133E+02 -.783E+02 -.341E+01 -.353E+00 0.461E+01 0.383E-04 0.175E-03 0.296E-03
-----------------------------------------------------------------------------------------------
-.517E+01 0.212E+02 0.182E+02 0.362E-12 -.959E-13 -.426E-13 0.521E+01 -.213E+02 -.181E+02 -.771E-02 0.908E-02 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26876 5.56800 0.25182 0.017351 -0.060375 0.025141
20.44829 6.47921 0.38099 0.041604 -0.002614 0.020879
21.48512 5.76994 1.01195 -0.018219 0.050881 -0.024289
20.99856 4.39039 1.31806 -0.041706 -0.043729 -0.007176
22.72495 6.34413 1.27971 0.038046 0.030025 0.008822
22.85197 7.67627 0.89267 -0.035843 0.034160 -0.019495
21.81811 8.38998 0.28080 0.035962 -0.018830 0.025790
20.58154 7.81150 39.99332 0.031362 0.065057 -0.001726
22.28842 9.78769 0.05428 -0.014406 -0.034035 -0.003487
24.02037 8.58142 1.05283 -0.017410 -0.036609 0.025408
24.44506 11.03129 0.57503 0.025735 0.065009 0.020252
23.89362 12.30803 0.35672 0.044990 0.010493 0.011521
24.71435 13.43636 0.37240 -0.004256 -0.013702 0.000509
26.08598 13.32185 0.61021 0.005144 0.021827 0.015231
26.62802 12.06242 0.87632 -0.008853 0.002454 -0.013902
25.82177 10.92706 0.84351 0.001910 0.012543 -0.012543
27.79093 14.64120 39.59315 -0.001978 -0.012345 0.014550
27.53385 15.60885 38.61953 -0.047535 -0.006890 -0.002739
28.40171 15.74321 37.53355 -0.016323 -0.026233 0.015126
29.52480 14.91940 37.42329 0.005416 0.028519 0.005534
29.81545 14.01140 38.44313 -0.003560 -0.004942 -0.001047
28.96312 13.88213 39.54234 -0.015576 -0.023979 0.011597
19.68188 4.35847 0.83389 0.042262 0.038808 -0.010177
23.62448 9.85771 0.55608 0.004077 0.002577 0.007204
26.85059 14.49014 0.62202 0.019160 -0.028220 0.012272
18.17395 5.78749 39.75863 -0.019918 -0.018954 0.006695
21.58589 3.47229 1.86982 -0.019986 0.017017 -0.032003
21.64963 10.69538 39.54520 0.013876 -0.012854 -0.010323
25.10667 8.27553 1.52171 -0.027674 -0.001460 0.031708
23.53453 5.79889 1.76594 0.009579 -0.018116 0.006449
19.77461 8.36314 39.51027 -0.021860 0.019219 -0.005402
22.83387 12.42111 0.14817 -0.016553 -0.003874 0.016606
24.28787 14.42496 0.19380 0.003449 -0.014994 -0.013794
27.68237 11.94837 1.12621 -0.022141 0.026077 -0.047518
26.26357 9.95853 1.05150 0.012849 -0.019812 -0.000092
26.64805 16.23850 38.72104 -0.027426 -0.048420 -0.042555
28.18342 16.47976 36.75868 -0.001256 0.025897 -0.009056
30.70860 13.38723 38.38442 0.036987 0.015204 0.005927
29.21277 13.20185 0.35619 -0.027061 -0.034771 -0.043901
19.08122 3.54071 0.90371 -0.016244 -0.023669 -0.004125
30.17364 14.98853 36.54890 0.036023 0.043662 0.018125
-----------------------------------------------------------------------------------
total drift: 0.027579 -0.038759 -0.003516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3287526509 eV
energy without entropy= -292.3406826313 energy(sigma->0) = -292.33272931
d Force = 0.1662193E-02[ 0.885E-03, 0.244E-02] d Energy = 0.1686258E-02-0.241E-04
d Force =-0.2179818E+01[-0.218E+01,-0.218E+01] d Ewald =-0.2179817E+01-0.330E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001686 1 .order -0.001662 -0.002439 -0.000885
(g-gl).g = 0.714E-02 g.g = 0.690E-02 gl.gl = 0.880E-02
g(Force) = 0.690E-02 g(Stress)= 0.000E+00 ortho = 0.807E-04
gamma = 0.81186
trial = 0.35028
opt step = 0.54967 (harmonic = 0.54967) maximal distance =0.00384074
next E = -292.328980 (d E = -0.00191)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1632534E-03 (-0.6246352E-02)
number of electron 140.0000104 magnetization
augmentation part 5.9236587 magnetization
free energy = -0.292328912056E+03 energy without entropy= -0.292340858346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1070929E-03 (-0.1462849E-03)
number of electron 140.0000104 magnetization
augmentation part 5.9235451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0104
1.0104
free energy = -0.292329019149E+03 energy without entropy= -0.292340964066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.7142831E-05 (-0.5540829E-05)
number of electron 140.0000104 magnetization
augmentation part 5.9235451 magnetization
free energy = -0.292329012006E+03 energy without entropy= -0.292340954424E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3755 2 -60.4655 3 -60.4608 4 -62.3639 5 -60.3474
6 -60.4618 7 -60.4799 8 -60.3646 9 -62.4128 10 -62.3915
11 -60.4262 12 -59.2097 13 -59.1450 14 -60.4926 15 -59.1753
16 -59.1740 17 -60.3845 18 -58.9965 19 -59.0226 20 -58.9203
21 -59.0343 22 -59.0469 23 -75.6046 24 -75.9201 25 -81.4969
26 -80.9804 27 -80.9597 28 -81.0777 29 -81.0638 30 -43.2080
31 -43.2222 32 -42.3011 33 -42.4100 34 -42.5427 35 -42.2688
36 -42.3160 37 -42.2704 38 -42.2857 39 -42.4703 40 -45.4685
41 -42.2173
E-fermi : -5.7263 XC(G=0): -0.1223 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4659 2.00000
2 -27.3639 2.00000
3 -27.0051 2.00000
4 -26.8963 2.00000
5 -26.8834 2.00000
6 -24.7778 2.00000
7 -24.5352 2.00000
8 -22.8679 2.00000
9 -21.7625 2.00000
10 -21.3820 2.00000
11 -20.7056 2.00000
12 -20.1300 2.00000
13 -19.2562 2.00000
14 -18.9297 2.00000
15 -18.6896 2.00000
16 -18.4999 2.00000
17 -17.6639 2.00000
18 -17.6232 2.00000
19 -16.8256 2.00000
20 -16.0930 2.00000
21 -15.9671 2.00000
22 -15.3506 2.00000
23 -15.2748 2.00000
24 -15.0797 2.00000
25 -14.9577 2.00000
26 -14.4142 2.00000
27 -13.7822 2.00000
28 -13.6356 2.00000
29 -13.3004 2.00000
30 -12.9202 2.00000
31 -12.5197 2.00000
32 -12.3776 2.00000
33 -12.2046 2.00000
34 -11.9860 2.00000
35 -11.9213 2.00000
36 -11.8787 2.00000
37 -11.8315 2.00000
38 -11.5123 2.00000
39 -11.3818 2.00000
40 -11.2031 2.00000
41 -11.1927 2.00000
42 -11.0635 2.00000
43 -10.9450 2.00000
44 -10.7925 2.00000
45 -10.6992 2.00000
46 -10.5290 2.00000
47 -10.4951 2.00000
48 -10.3785 2.00000
49 -10.3461 2.00000
50 -10.2108 2.00000
51 -10.1390 2.00000
52 -9.8759 2.00000
53 -9.4509 2.00000
54 -9.1217 2.00000
55 -9.0504 2.00000
56 -8.7982 2.00000
57 -8.5327 2.00000
58 -8.0803 2.00000
59 -7.8712 2.00000
60 -7.7741 2.00000
61 -7.6267 2.00000
62 -7.4017 2.00000
63 -7.2386 2.00000
64 -7.1296 2.00000
65 -6.7638 2.00000
66 -6.7227 2.00000
67 -6.6521 2.00000
68 -6.5250 2.00000
69 -6.2693 2.00084
70 -5.8943 1.99916
71 -4.2932 -0.00000
72 -3.2785 -0.00000
73 -2.9785 -0.00000
74 -1.7206 -0.00000
75 -1.5608 -0.00000
76 -1.3229 -0.00000
77 -1.2984 -0.00000
78 -0.8099 -0.00000
79 -0.5776 -0.00000
80 -0.4416 -0.00000
81 -0.2314 0.00000
82 -0.1785 0.00000
83 -0.1423 0.00000
84 -0.1174 0.00000
85 -0.0514 0.00000
86 -0.0379 0.00000
87 0.0109 0.00000
88 0.0407 0.00000
89 0.0727 0.00000
90 0.0913 0.00000
91 0.1035 0.00000
92 0.1150 0.00000
93 0.1166 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.003 0.000 -0.002 0.010 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.003 -0.005 -4.571 0.002 0.006 8.946 -0.004 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.004 8.952 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.010 0.014 8.946 -0.004 -0.010 -19.662 0.005 0.019
-0.000 -0.000 -0.004 8.952 0.010 0.005 -19.677 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
9.014 -4.295 -0.064 -0.196 -0.567 -0.011 -0.045 -0.127
-4.295 2.200 0.093 0.113 0.374 0.009 0.028 0.081
-0.064 0.093 1.583 -0.159 0.012 0.147 -0.029 -0.010
-0.196 0.113 -0.159 1.285 0.295 -0.029 0.104 0.050
-0.567 0.374 0.012 0.295 1.905 -0.010 0.050 0.197
-0.011 0.009 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.045 0.028 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10308.63862 11849.21433 41.65206 4735.83752 -3425.81906 724.36711
Hartree 11227.67613 12858.82579 3047.46457 4592.35586 -2570.73256 280.08087
E(xc) -555.18451 -556.02288 -564.40038 -0.56659 -3.96923 2.38125
Local -23036.50694-26245.99359 -4741.60443 -9366.85097 5924.03434 -960.85743
n-local -261.36389 -259.43084 -246.52904 4.08602 6.66555 -7.55813
augment 27.55146 29.40461 27.24265 1.78565 0.39582 0.13273
Kinetic 2280.82013 2315.15088 2427.19375 32.97584 68.91013 -38.44445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9691408 -7.4518423 -7.5809577 -0.3766744 -0.5150118 0.1019517
in kB -0.1744656 -0.1865496 -0.1897819 -0.0094297 -0.0128928 0.0025523
external PRESSURE = -0.1835990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.440E+02 0.281E+02 -.109E+03 -.406E+02 -.283E+02 -.255E+01 -.354E+01 0.265E+00 -.328E-02 -.199E-02 -.846E-03
0.120E+03 -.134E+01 0.504E+02 -.121E+03 0.230E+01 -.509E+02 0.314E+00 -.939E+00 0.473E+00 0.129E-02 0.912E-03 -.138E-02
-.423E+02 0.110E+03 -.493E+02 0.434E+02 -.110E+03 0.497E+02 -.103E+01 0.113E-02 -.381E+00 -.334E-02 0.673E-02 -.395E-02
0.577E+01 0.118E+03 -.374E+02 -.321E+01 -.115E+03 0.371E+02 -.259E+01 -.349E+01 0.289E+00 -.730E-02 0.494E-03 -.988E-03
-.143E+03 0.164E+03 -.104E+03 0.146E+03 -.166E+03 0.106E+03 -.240E+01 0.175E+01 -.144E+01 -.478E-02 0.495E-02 -.406E-02
-.528E+02 0.101E+03 -.473E+02 0.531E+02 -.102E+03 0.477E+02 -.256E+00 0.114E+01 -.438E+00 -.589E-03 0.538E-04 -.144E-02
0.116E+03 -.175E+02 0.551E+02 -.117E+03 0.174E+02 -.554E+02 0.120E+01 0.103E+00 0.423E+00 -.331E-02 0.302E-02 -.893E-03
0.205E+03 -.771E+02 0.107E+03 -.208E+03 0.787E+02 -.108E+03 0.248E+01 -.157E+01 0.143E+01 0.102E-02 -.149E-02 -.849E-03
0.957E+02 -.904E+01 0.418E+02 -.977E+02 0.511E+01 -.416E+02 0.199E+01 0.387E+01 -.233E+00 -.388E-02 -.170E-06 0.124E-02
-.370E+02 0.832E+02 -.424E+02 0.340E+02 -.864E+02 0.424E+02 0.303E+01 0.314E+01 0.771E-01 -.665E-04 -.265E-03 -.475E-02
-.181E+02 -.459E+02 -.846E+01 0.221E+02 0.515E+02 0.846E+01 -.387E+01 -.550E+01 0.256E-01 -.434E-02 -.158E-02 -.272E-02
0.158E+03 -.148E+03 0.157E+02 -.161E+03 0.150E+03 -.160E+02 0.257E+01 -.121E+01 0.324E+00 -.555E-02 0.152E-02 -.313E-02
0.135E+03 -.208E+03 0.768E+01 -.135E+03 0.210E+03 -.815E+01 0.718E+00 -.143E+01 0.475E+00 -.482E-02 0.346E-02 0.107E-02
0.462E+00 -.585E+02 -.604E+02 -.412E+01 0.530E+02 0.599E+02 0.367E+01 0.547E+01 0.495E+00 0.178E-02 0.339E-02 -.124E-02
-.194E+03 0.474E+02 -.898E+02 0.195E+03 -.478E+02 0.905E+02 -.137E+01 0.296E+00 -.636E+00 0.472E-02 -.283E-02 0.484E-02
-.167E+03 0.913E+02 -.526E+02 0.169E+03 -.935E+02 0.531E+02 -.196E+01 0.217E+01 -.487E+00 0.392E-02 -.216E-02 0.240E-02
-.814E+02 -.105E+03 0.112E+01 0.857E+02 0.106E+03 -.651E+01 -.427E+01 -.584E+00 0.540E+01 0.212E-02 0.312E-02 0.157E-04
0.685E+02 -.215E+03 0.739E+02 -.697E+02 0.216E+03 -.743E+02 0.113E+01 -.983E+00 0.414E+00 0.744E-02 0.828E-02 0.252E-02
-.223E+02 -.184E+03 0.182E+03 0.225E+02 0.185E+03 -.183E+03 -.216E+00 -.724E+00 0.909E+00 0.462E-02 0.251E-02 0.415E-03
-.171E+03 -.559E+02 0.190E+03 0.172E+03 0.559E+02 -.191E+03 -.595E+00 0.834E-02 0.100E+01 -.113E-02 -.455E-03 -.164E-02
-.237E+03 0.619E+02 0.562E+02 0.238E+03 -.623E+02 -.566E+02 -.100E+01 0.353E+00 0.458E+00 0.155E-02 0.141E-02 -.197E-02
-.191E+03 0.583E+02 -.744E+02 0.192E+03 -.591E+02 0.752E+02 -.927E+00 0.733E+00 -.776E+00 0.550E-02 0.490E-02 0.205E-02
0.211E+03 0.290E+03 -.211E+02 -.213E+03 -.292E+03 0.211E+02 0.133E+01 0.186E+01 0.112E-02 -.747E-02 0.210E-02 0.167E-02
-.272E+02 -.519E+02 -.772E+00 0.283E+02 0.537E+02 0.564E+00 -.111E+01 -.180E+01 0.221E+00 -.825E-02 -.593E-02 -.191E-02
-.226E+02 -.302E+03 -.248E+03 0.163E+02 0.333E+03 0.277E+03 0.632E+01 -.313E+02 -.290E+02 -.154E-02 0.142E-01 -.315E-01
0.471E+03 0.633E+01 0.178E+03 -.521E+03 0.459E+01 -.201E+03 0.503E+02 -.109E+02 0.230E+02 -.313E-01 -.441E-02 -.151E-01
-.152E+03 0.430E+03 -.210E+03 0.180E+03 -.471E+03 0.236E+03 -.277E+02 0.417E+02 -.255E+02 -.218E-01 0.396E-02 -.364E-02
0.347E+03 -.306E+03 0.228E+03 -.377E+03 0.347E+03 -.252E+03 0.302E+02 -.407E+02 0.236E+02 -.163E-01 0.572E-02 0.109E-01
-.404E+03 0.227E+03 -.219E+03 0.453E+03 -.242E+03 0.240E+03 -.490E+02 0.152E+02 -.216E+02 0.135E-02 -.540E-03 -.260E-01
-.683E+02 0.614E+02 -.457E+02 0.727E+02 -.644E+02 0.484E+02 -.442E+01 0.296E+01 -.265E+01 0.166E-03 0.464E-04 -.866E-04
0.822E+02 -.421E+02 0.454E+02 -.866E+02 0.451E+02 -.480E+02 0.439E+01 -.302E+01 0.263E+01 -.117E-02 -.438E-03 -.706E-03
0.784E+02 -.550E+02 0.119E+02 -.843E+02 0.556E+02 -.131E+02 0.585E+01 -.569E+00 0.121E+01 -.144E-02 0.527E-03 -.115E-02
0.528E+02 -.893E+02 0.938E+01 -.550E+02 0.945E+02 -.103E+02 0.224E+01 -.524E+01 0.936E+00 -.506E-03 0.972E-03 0.577E-03
-.882E+02 0.237E+02 -.374E+02 0.938E+02 -.243E+02 0.387E+02 -.558E+01 0.635E+00 -.135E+01 0.485E-03 -.625E-03 0.111E-02
-.738E+02 0.543E+02 -.194E+02 0.762E+02 -.597E+02 0.206E+02 -.239E+01 0.541E+01 -.121E+01 0.104E-02 -.337E-03 0.184E-03
0.547E+02 -.780E+02 0.115E+02 -.594E+02 0.812E+02 -.109E+02 0.466E+01 -.332E+01 -.566E+00 0.195E-02 0.163E-02 0.708E-03
0.653E+01 -.674E+02 0.683E+02 -.768E+01 0.713E+02 -.725E+02 0.115E+01 -.389E+01 0.409E+01 0.548E-03 0.366E-04 -.409E-03
-.855E+02 0.397E+02 0.128E+02 0.903E+02 -.429E+02 -.131E+02 -.471E+01 0.329E+01 0.314E+00 -.304E-03 -.279E-03 -.422E-03
-.616E+02 0.395E+02 -.547E+02 0.630E+02 -.431E+02 0.589E+02 -.136E+01 0.355E+01 -.430E+01 0.113E-02 0.168E-02 -.958E-04
0.747E+02 0.102E+03 -.840E+01 -.792E+02 -.108E+03 0.892E+01 0.443E+01 0.603E+01 -.515E+00 -.126E-02 0.606E-03 -.137E-03
-.598E+02 -.129E+02 0.737E+02 0.633E+02 0.133E+02 -.783E+02 -.342E+01 -.357E+00 0.462E+01 -.331E-03 -.744E-03 -.898E-03
-----------------------------------------------------------------------------------------------
-.513E+01 0.212E+02 0.181E+02 -.362E-12 0.233E-12 0.185E-12 0.524E+01 -.213E+02 -.180E+02 -.934E-01 0.522E-01 -.823E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26842 5.56852 0.25163 0.097280 -0.079247 0.060797
20.44813 6.47920 0.38114 0.042179 0.016566 0.015485
21.48509 5.76971 1.01205 -0.007876 0.068371 -0.028040
20.99881 4.39084 1.31768 -0.035943 -0.075550 0.007984
22.72514 6.34350 1.28000 0.022389 0.064217 -0.006050
22.85184 7.67617 0.89289 -0.037679 0.024979 -0.020576
21.81818 8.38975 0.28060 0.025502 -0.014224 0.027900
20.58075 7.81165 39.99330 0.080291 0.056954 0.016574
22.28876 9.78796 0.05438 -0.012981 -0.057298 -0.002424
24.02009 8.58153 1.05325 0.002341 -0.041155 0.033558
24.44491 11.03118 0.57559 0.036614 0.076530 0.014053
23.89404 12.30792 0.35691 0.030631 0.005659 0.013274
24.71466 13.43625 0.37206 -0.029945 -0.011480 -0.000250
26.08561 13.32157 0.61049 0.019845 0.040800 0.006534
26.62750 12.06257 0.87573 0.005189 -0.020012 -0.007475
25.82158 10.92711 0.84314 0.005154 -0.003004 -0.006231
27.79106 14.64127 39.59326 -0.013140 -0.025362 0.010639
27.53320 15.60803 38.61864 -0.061854 0.000228 0.016793
28.40163 15.74286 37.53313 -0.029983 -0.026760 0.035004
29.52476 14.91972 37.42361 0.010931 0.028215 0.001656
29.81570 14.01143 38.44259 -0.013031 -0.007832 0.017104
28.96305 13.88155 39.54141 -0.019687 -0.029589 0.038741
19.68225 4.35888 0.83347 0.048323 0.042069 -0.008703
23.62478 9.85799 0.55629 -0.009723 -0.014915 0.011387
26.85083 14.48947 0.62319 0.034921 -0.015593 -0.006859
18.17471 5.78793 39.75900 -0.097779 -0.005849 -0.027171
21.58670 3.47264 1.86971 -0.037510 0.035247 -0.045641
21.65020 10.69519 39.54475 0.004766 0.001238 -0.015411
25.10641 8.27550 1.52273 -0.043556 0.003658 0.024372
23.53508 5.79964 1.76590 0.018996 -0.032201 0.014772
19.77529 8.36435 39.51055 -0.042394 0.023564 -0.014433
22.83390 12.41985 0.14953 -0.014233 0.003757 0.013317
24.28750 14.42451 0.19296 0.007262 -0.015191 -0.012099
27.68201 11.94866 1.12502 -0.022418 0.025549 -0.046262
26.26247 9.95799 1.05154 0.016578 -0.010205 -0.002799
26.64655 16.23751 38.72009 -0.011157 -0.057995 -0.045234
28.18368 16.48010 36.75953 -0.003335 0.033335 -0.024250
30.70925 13.38822 38.38477 0.042658 0.009783 0.001365
29.21216 13.20048 0.35565 -0.028303 -0.021072 -0.060082
19.08177 3.54159 0.90332 -0.027698 -0.042480 -0.001743
30.17391 14.98954 36.55030 0.048375 0.046294 0.000423
-----------------------------------------------------------------------------------
total drift: 0.021287 -0.039420 -0.004840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3290120062 eV
energy without entropy= -292.3409544237 energy(sigma->0) = -292.33299281
d Force = 0.2572344E-03[ 0.108E-04, 0.504E-03] d Energy = 0.2593552E-03-0.212E-05
d Force =-0.1239189E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1239189E+01-0.795E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1199308E-02 (-0.1963658E-01)
number of electron 140.0000101 magnetization
augmentation part 5.9239809 magnetization
free energy = -0.292330218457E+03 energy without entropy= -0.292342189992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.3032918E-03 (-0.4335960E-03)
number of electron 140.0000101 magnetization
augmentation part 5.9237769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
1.0234
free energy = -0.292330521749E+03 energy without entropy= -0.292342489250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1779839E-04 (-0.1598644E-04)
number of electron 140.0000101 magnetization
augmentation part 5.9239979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
0.9490 2.0350
free energy = -0.292330503950E+03 energy without entropy= -0.292342462807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.2267650E-04 (-0.6993525E-05)
number of electron 140.0000101 magnetization
augmentation part 5.9239261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
2.2747 0.9585 0.9585
free energy = -0.292330526627E+03 energy without entropy= -0.292342476666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3208072E-05 (-0.1433680E-05)
number of electron 140.0000101 magnetization
augmentation part 5.9239261 magnetization
free energy = -0.292330529835E+03 energy without entropy= -0.292342480076E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3741 2 -60.4635 3 -60.4574 4 -62.3673 5 -60.3456
6 -60.4593 7 -60.4771 8 -60.3639 9 -62.4089 10 -62.3896
11 -60.4193 12 -59.2045 13 -59.1406 14 -60.4882 15 -59.1692
16 -59.1693 17 -60.3868 18 -58.9989 19 -59.0243 20 -58.9208
21 -59.0360 22 -59.0481 23 -75.6197 24 -75.9121 25 -81.4951
26 -80.9708 27 -80.9675 28 -81.0729 29 -81.0653 30 -43.2080
31 -43.2184 32 -42.2923 33 -42.4097 34 -42.5448 35 -42.2636
36 -42.3216 37 -42.2667 38 -42.2855 39 -42.4734 40 -45.4649
41 -42.2231
E-fermi : -5.7278 XC(G=0): -0.1216 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4631 2.00000
2 -27.3654 2.00000
3 -27.0041 2.00000
4 -26.8934 2.00000
5 -26.8823 2.00000
6 -24.7705 2.00000
7 -24.5519 2.00000
8 -22.8699 2.00000
9 -21.7648 2.00000
10 -21.3824 2.00000
11 -20.7061 2.00000
12 -20.1259 2.00000
13 -19.2557 2.00000
14 -18.9298 2.00000
15 -18.6898 2.00000
16 -18.5004 2.00000
17 -17.6626 2.00000
18 -17.6236 2.00000
19 -16.8276 2.00000
20 -16.0910 2.00000
21 -15.9701 2.00000
22 -15.3513 2.00000
23 -15.2777 2.00000
24 -15.0782 2.00000
25 -14.9594 2.00000
26 -14.4130 2.00000
27 -13.7794 2.00000
28 -13.6343 2.00000
29 -13.2984 2.00000
30 -12.9219 2.00000
31 -12.5183 2.00000
32 -12.3807 2.00000
33 -12.2102 2.00000
34 -11.9856 2.00000
35 -11.9212 2.00000
36 -11.8780 2.00000
37 -11.8278 2.00000
38 -11.5095 2.00000
39 -11.3799 2.00000
40 -11.2031 2.00000
41 -11.1919 2.00000
42 -11.0623 2.00000
43 -10.9427 2.00000
44 -10.7927 2.00000
45 -10.6935 2.00000
46 -10.5295 2.00000
47 -10.4932 2.00000
48 -10.3768 2.00000
49 -10.3450 2.00000
50 -10.2109 2.00000
51 -10.1390 2.00000
52 -9.8806 2.00000
53 -9.4517 2.00000
54 -9.1200 2.00000
55 -9.0505 2.00000
56 -8.8005 2.00000
57 -8.5311 2.00000
58 -8.0766 2.00000
59 -7.8733 2.00000
60 -7.7699 2.00000
61 -7.6320 2.00000
62 -7.4001 2.00000
63 -7.2384 2.00000
64 -7.1254 2.00000
65 -6.7634 2.00000
66 -6.7227 2.00000
67 -6.6504 2.00000
68 -6.5260 2.00000
69 -6.2698 2.00086
70 -5.8958 1.99914
71 -4.2885 -0.00000
72 -3.2785 -0.00000
73 -2.9778 -0.00000
74 -1.7174 -0.00000
75 -1.5576 -0.00000
76 -1.3209 -0.00000
77 -1.3000 -0.00000
78 -0.8121 -0.00000
79 -0.5795 -0.00000
80 -0.4470 -0.00000
81 -0.2317 0.00000
82 -0.1774 0.00000
83 -0.1417 0.00000
84 -0.1161 0.00000
85 -0.0521 0.00000
86 -0.0377 0.00000
87 0.0113 0.00000
88 0.0392 0.00000
89 0.0728 0.00000
90 0.0910 0.00000
91 0.1035 0.00000
92 0.1153 0.00000
93 0.1171 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.004 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.004 8.952 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.004 -0.010 -19.662 0.005 0.019
-0.000 -0.001 -0.004 8.952 0.010 0.005 -19.677 -0.014
0.009 0.011 -0.010 0.010 8.964 0.019 -0.014 -19.688
total augmentation occupancy for first ion, spin component: 1
9.003 -4.288 -0.070 -0.190 -0.556 -0.012 -0.043 -0.125
-4.288 2.196 0.096 0.109 0.368 0.009 0.027 0.080
-0.070 0.096 1.585 -0.160 0.012 0.147 -0.029 -0.010
-0.190 0.109 -0.160 1.284 0.294 -0.029 0.104 0.050
-0.556 0.368 0.012 0.294 1.902 -0.010 0.050 0.197
-0.012 0.009 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.125 0.080 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10310.07609 11849.66306 42.42959 4736.37896 -3426.68899 725.66421
Hartree 11228.69527 12859.29718 3048.62172 4593.20554 -2571.10327 280.83180
E(xc) -555.19925 -556.04126 -564.41919 -0.56703 -3.97142 2.38333
Local -23038.85235-26246.95232 -4743.58782 -9368.33772 5925.18563 -962.80436
n-local -261.37228 -259.46158 -246.53827 4.07930 6.67059 -7.55528
augment 27.54702 29.40684 27.23789 1.78545 0.39803 0.13001
Kinetic 2280.86441 2315.35303 2427.24986 33.03999 68.97009 -38.49471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8412303 -7.3351882 -7.6063684 -0.4155107 -0.5393477 0.1550067
in kB -0.1712635 -0.1836293 -0.1904180 -0.0104019 -0.0135020 0.0038804
external PRESSURE = -0.1817702 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.438E+02 0.284E+02 -.110E+03 -.403E+02 -.287E+02 -.254E+01 -.354E+01 0.267E+00 0.243E-02 -.292E-02 0.224E-02
0.121E+03 -.163E+01 0.505E+02 -.121E+03 0.262E+01 -.510E+02 0.305E+00 -.932E+00 0.467E+00 0.129E-02 -.189E-02 0.195E-02
-.425E+02 0.111E+03 -.494E+02 0.435E+02 -.111E+03 0.498E+02 -.101E+01 0.241E-02 -.374E+00 -.108E-02 -.144E-02 0.248E-03
0.586E+01 0.118E+03 -.373E+02 -.329E+01 -.115E+03 0.370E+02 -.258E+01 -.347E+01 0.282E+00 -.523E-03 -.173E-02 -.330E-03
-.144E+03 0.164E+03 -.104E+03 0.146E+03 -.166E+03 0.106E+03 -.242E+01 0.176E+01 -.145E+01 -.817E-03 -.175E-03 0.824E-04
-.528E+02 0.101E+03 -.473E+02 0.531E+02 -.102E+03 0.478E+02 -.225E+00 0.113E+01 -.428E+00 -.158E-02 -.101E-02 0.717E-03
0.116E+03 -.176E+02 0.552E+02 -.117E+03 0.175E+02 -.557E+02 0.119E+01 0.129E+00 0.422E+00 -.371E-03 -.230E-02 0.135E-02
0.206E+03 -.771E+02 0.107E+03 -.208E+03 0.787E+02 -.108E+03 0.249E+01 -.159E+01 0.144E+01 0.138E-02 -.200E-03 0.179E-02
0.958E+02 -.910E+01 0.418E+02 -.978E+02 0.518E+01 -.415E+02 0.200E+01 0.388E+01 -.242E+00 -.460E-03 -.116E-02 0.471E-03
-.369E+02 0.831E+02 -.424E+02 0.338E+02 -.863E+02 0.423E+02 0.304E+01 0.315E+01 0.832E-01 -.920E-03 -.121E-02 0.191E-02
-.178E+02 -.456E+02 -.885E+01 0.217E+02 0.512E+02 0.885E+01 -.387E+01 -.552E+01 0.673E-02 0.215E-02 0.314E-02 0.968E-03
0.159E+03 -.148E+03 0.157E+02 -.161E+03 0.150E+03 -.161E+02 0.253E+01 -.121E+01 0.332E+00 0.354E-02 -.427E-03 0.158E-02
0.135E+03 -.208E+03 0.791E+01 -.135E+03 0.210E+03 -.839E+01 0.717E+00 -.142E+01 0.481E+00 0.141E-02 -.180E-02 -.290E-03
0.666E+00 -.587E+02 -.606E+02 -.433E+01 0.532E+02 0.601E+02 0.368E+01 0.546E+01 0.486E+00 -.543E-03 -.618E-03 -.123E-02
-.194E+03 0.476E+02 -.896E+02 0.195E+03 -.479E+02 0.902E+02 -.136E+01 0.294E+00 -.630E+00 -.197E-02 0.802E-03 -.260E-02
-.167E+03 0.916E+02 -.524E+02 0.169E+03 -.938E+02 0.529E+02 -.196E+01 0.216E+01 -.468E+00 -.210E-02 0.250E-02 -.157E-02
-.815E+02 -.106E+03 0.103E+01 0.857E+02 0.106E+03 -.642E+01 -.428E+01 -.606E+00 0.539E+01 -.125E-02 -.130E-02 -.150E-02
0.688E+02 -.215E+03 0.741E+02 -.700E+02 0.216E+03 -.745E+02 0.115E+01 -.995E+00 0.427E+00 -.221E-02 -.946E-03 -.258E-02
-.222E+02 -.184E+03 0.182E+03 0.223E+02 0.185E+03 -.183E+03 -.220E+00 -.704E+00 0.904E+00 0.398E-04 0.267E-04 -.117E-02
-.171E+03 -.561E+02 0.190E+03 0.172E+03 0.561E+02 -.191E+03 -.599E+00 -.560E-02 0.101E+01 0.188E-02 0.133E-02 -.925E-04
-.237E+03 0.619E+02 0.562E+02 0.238E+03 -.623E+02 -.566E+02 -.100E+01 0.356E+00 0.471E+00 0.148E-02 0.380E-03 -.103E-02
-.191E+03 0.584E+02 -.741E+02 0.191E+03 -.592E+02 0.749E+02 -.925E+00 0.748E+00 -.778E+00 -.274E-03 -.180E-02 -.169E-02
0.211E+03 0.290E+03 -.210E+02 -.213E+03 -.292E+03 0.210E+02 0.131E+01 0.187E+01 0.112E-01 0.445E-02 0.103E-02 -.343E-03
-.273E+02 -.520E+02 -.813E+00 0.285E+02 0.537E+02 0.592E+00 -.114E+01 -.180E+01 0.236E+00 0.101E-02 0.124E-02 0.177E-02
-.232E+02 -.302E+03 -.249E+03 0.171E+02 0.334E+03 0.278E+03 0.618E+01 -.312E+02 -.291E+02 -.492E-03 -.416E-02 0.105E-02
0.471E+03 0.629E+01 0.178E+03 -.521E+03 0.463E+01 -.201E+03 0.502E+02 -.110E+02 0.229E+02 -.541E-02 -.949E-04 -.920E-04
-.152E+03 0.430E+03 -.210E+03 0.180E+03 -.472E+03 0.236E+03 -.278E+02 0.417E+02 -.255E+02 -.443E-03 0.946E-03 -.344E-02
0.347E+03 -.306E+03 0.229E+03 -.377E+03 0.347E+03 -.252E+03 0.301E+02 -.407E+02 0.236E+02 0.792E-04 0.529E-03 -.342E-02
-.404E+03 0.226E+03 -.219E+03 0.453E+03 -.242E+03 0.241E+03 -.490E+02 0.152E+02 -.216E+02 -.455E-02 0.625E-03 0.617E-02
-.683E+02 0.614E+02 -.457E+02 0.727E+02 -.644E+02 0.484E+02 -.442E+01 0.295E+01 -.265E+01 -.222E-03 -.267E-03 0.111E-04
0.822E+02 -.421E+02 0.453E+02 -.866E+02 0.452E+02 -.480E+02 0.438E+01 -.302E+01 0.263E+01 0.278E-04 -.323E-04 0.224E-03
0.784E+02 -.550E+02 0.118E+02 -.842E+02 0.555E+02 -.129E+02 0.585E+01 -.556E+00 0.119E+01 0.368E-03 0.895E-04 0.236E-03
0.528E+02 -.893E+02 0.948E+01 -.551E+02 0.945E+02 -.104E+02 0.224E+01 -.524E+01 0.942E+00 0.382E-03 -.313E-03 -.561E-04
-.883E+02 0.237E+02 -.373E+02 0.939E+02 -.243E+02 0.386E+02 -.559E+01 0.631E+00 -.135E+01 -.245E-03 0.142E-03 -.525E-03
-.738E+02 0.543E+02 -.194E+02 0.762E+02 -.597E+02 0.206E+02 -.238E+01 0.541E+01 -.121E+01 -.159E-03 0.403E-03 -.251E-03
0.548E+02 -.779E+02 0.116E+02 -.595E+02 0.812E+02 -.110E+02 0.467E+01 -.331E+01 -.561E+00 -.163E-03 -.633E-04 -.400E-03
0.647E+01 -.675E+02 0.683E+02 -.761E+01 0.714E+02 -.724E+02 0.114E+01 -.390E+01 0.408E+01 0.227E-04 0.146E-03 -.208E-03
-.856E+02 0.395E+02 0.127E+02 0.904E+02 -.428E+02 -.130E+02 -.472E+01 0.328E+01 0.306E+00 0.245E-03 0.929E-04 -.135E-03
-.616E+02 0.396E+02 -.546E+02 0.629E+02 -.432E+02 0.588E+02 -.136E+01 0.356E+01 -.430E+01 0.678E-04 -.170E-03 -.356E-03
0.747E+02 0.102E+03 -.840E+01 -.791E+02 -.108E+03 0.890E+01 0.442E+01 0.601E+01 -.514E+00 0.167E-03 -.445E-03 0.147E-03
-.599E+02 -.131E+02 0.737E+02 0.634E+02 0.135E+02 -.783E+02 -.343E+01 -.365E+00 0.462E+01 0.310E-03 0.229E-03 0.771E-04
-----------------------------------------------------------------------------------------------
-.472E+01 0.213E+02 0.182E+02 0.213E-13 -.203E-12 0.242E-12 0.475E+01 -.213E+02 -.182E+02 -.306E-02 -.128E-01 -.308E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26941 5.56805 0.25230 0.000464 -0.000420 -0.004729
20.44854 6.47945 0.38160 0.015531 0.060169 -0.009246
21.48492 5.77043 1.01176 0.040900 0.037882 -0.000058
20.99863 4.39034 1.31723 -0.002636 0.024690 -0.015001
22.72579 6.34355 1.28033 -0.011154 0.071575 -0.020400
22.85107 7.67641 0.89289 0.021148 -0.016169 0.011257
21.81868 8.38917 0.28073 -0.012510 0.033451 0.006471
20.58081 7.81276 39.99352 0.070119 0.023313 0.019730
22.28907 9.78746 0.05451 -0.002209 -0.029070 -0.011569
24.01970 8.58106 1.05440 -0.018751 -0.006014 0.016928
24.44527 11.03221 0.57665 0.020634 0.014693 0.004589
23.89515 12.30785 0.35742 -0.046077 0.010256 0.005715
24.71467 13.43591 0.37153 -0.015910 0.022007 0.005184
26.08536 13.32179 0.61102 0.017824 0.024668 -0.004986
26.62678 12.06247 0.87473 0.013054 -0.014960 -0.002647
25.82138 10.92714 0.84249 0.026459 -0.029911 0.008319
27.79105 14.64097 39.59359 -0.026667 -0.033322 -0.007145
27.53125 15.60679 38.61756 -0.034173 -0.029204 0.040647
28.40105 15.74192 37.53305 -0.054463 0.007147 0.026833
29.52487 14.92065 37.42412 0.018573 0.011739 0.012331
29.81586 14.01136 38.44204 -0.017446 -0.010669 0.037238
28.96263 13.88021 39.54061 -0.022737 -0.008779 0.025539
19.68355 4.36016 0.83271 -0.029324 -0.070874 0.003805
23.62507 9.85818 0.55678 -0.018627 -0.020296 0.017349
26.85175 14.48821 0.62487 0.045544 0.005986 -0.019463
18.17433 5.78850 39.75912 -0.000397 -0.034438 0.020068
21.58735 3.47374 1.86883 -0.018027 -0.025161 -0.016675
21.65114 10.69493 39.54383 0.008011 -0.018664 -0.005560
25.10533 8.27551 1.52466 -0.021198 -0.009080 0.036757
23.53621 5.80028 1.76607 0.015993 -0.033644 0.014672
19.77566 8.36655 39.51076 -0.035204 0.014242 -0.008751
22.83373 12.41800 0.15180 0.010220 0.010288 0.012104
24.28705 14.42359 0.19150 0.004639 -0.007212 -0.010964
27.68110 11.94950 1.12250 -0.002458 0.018613 -0.038177
26.26107 9.95702 1.05155 0.016753 0.008312 -0.008944
26.64410 16.23510 38.71795 -0.017977 -0.050755 -0.042342
28.18402 16.48113 36.76045 -0.002605 0.019438 -0.019211
30.71089 13.38986 38.38533 0.035034 0.009690 -0.002635
29.21079 13.19807 0.35390 -0.023455 -0.022668 -0.053700
19.08218 3.54224 0.90270 -0.004593 -0.007361 -0.006359
30.17507 14.99181 36.55241 0.057699 0.050512 -0.016972
-----------------------------------------------------------------------------------
total drift: 0.029115 -0.038862 -0.003558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3305298348 eV
energy without entropy= -292.3424800765 energy(sigma->0) = -292.33451325
d Force = 0.1483604E-02[ 0.806E-03, 0.216E-02] d Energy = 0.1517829E-02-0.342E-04
d Force =-0.2663581E+01[-0.266E+01,-0.267E+01] d Ewald =-0.2663582E+01 0.489E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001518 1 .order -0.001484 -0.002162 -0.000806
(g-gl).g = 0.643E-02 g.g = 0.663E-02 gl.gl = 0.690E-02
g(Force) = 0.663E-02 g(Stress)= 0.000E+00 ortho = 0.540E-04
gamma = 0.93239
trial = 0.32373
opt step = 0.51604 (harmonic = 0.51604) maximal distance =0.00361681
next E = -292.330735 (d E = -0.00172)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1417370E-03 (-0.6977018E-02)
number of electron 140.0000100 magnetization
augmentation part 5.9241576 magnetization
free energy = -0.292330668364E+03 energy without entropy= -0.292342639035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1133886E-03 (-0.1584867E-03)
number of electron 140.0000100 magnetization
augmentation part 5.9240298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
0.9943
free energy = -0.292330781752E+03 energy without entropy= -0.292342750252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8841395E-05 (-0.5462530E-05)
number of electron 140.0000100 magnetization
augmentation part 5.9240298 magnetization
free energy = -0.292330772911E+03 energy without entropy= -0.292342736044E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3724 2 -60.4628 3 -60.4556 4 -62.3698 5 -60.3458
6 -60.4588 7 -60.4761 8 -60.3645 9 -62.4060 10 -62.3891
11 -60.4189 12 -59.2039 13 -59.1412 14 -60.4885 15 -59.1679
16 -59.1696 17 -60.3869 18 -58.9998 19 -59.0241 20 -58.9204
21 -59.0364 22 -59.0477 23 -75.6281 24 -75.9075 25 -81.4950
26 -80.9648 27 -80.9721 28 -81.0700 29 -81.0663 30 -43.2098
31 -43.2176 32 -42.2859 33 -42.4103 34 -42.5454 35 -42.2606
36 -42.3256 37 -42.2634 38 -42.2854 39 -42.4750 40 -45.4585
41 -42.2256
E-fermi : -5.7297 XC(G=0): -0.1220 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4617 2.00000
2 -27.3667 2.00000
3 -27.0036 2.00000
4 -26.8907 2.00000
5 -26.8825 2.00000
6 -24.7666 2.00000
7 -24.5615 2.00000
8 -22.8717 2.00000
9 -21.7675 2.00000
10 -21.3823 2.00000
11 -20.7070 2.00000
12 -20.1240 2.00000
13 -19.2561 2.00000
14 -18.9313 2.00000
15 -18.6896 2.00000
16 -18.5006 2.00000
17 -17.6621 2.00000
18 -17.6242 2.00000
19 -16.8290 2.00000
20 -16.0902 2.00000
21 -15.9724 2.00000
22 -15.3517 2.00000
23 -15.2798 2.00000
24 -15.0776 2.00000
25 -14.9608 2.00000
26 -14.4128 2.00000
27 -13.7778 2.00000
28 -13.6336 2.00000
29 -13.2974 2.00000
30 -12.9233 2.00000
31 -12.5178 2.00000
32 -12.3825 2.00000
33 -12.2134 2.00000
34 -11.9863 2.00000
35 -11.9221 2.00000
36 -11.8777 2.00000
37 -11.8256 2.00000
38 -11.5078 2.00000
39 -11.3792 2.00000
40 -11.2037 2.00000
41 -11.1914 2.00000
42 -11.0616 2.00000
43 -10.9422 2.00000
44 -10.7928 2.00000
45 -10.6901 2.00000
46 -10.5301 2.00000
47 -10.4923 2.00000
48 -10.3759 2.00000
49 -10.3446 2.00000
50 -10.2117 2.00000
51 -10.1397 2.00000
52 -9.8841 2.00000
53 -9.4531 2.00000
54 -9.1194 2.00000
55 -9.0504 2.00000
56 -8.8016 2.00000
57 -8.5301 2.00000
58 -8.0749 2.00000
59 -7.8746 2.00000
60 -7.7678 2.00000
61 -7.6349 2.00000
62 -7.3992 2.00000
63 -7.2385 2.00000
64 -7.1233 2.00000
65 -6.7632 2.00000
66 -6.7237 2.00000
67 -6.6494 2.00000
68 -6.5263 2.00000
69 -6.2702 2.00090
70 -5.8977 1.99910
71 -4.2859 -0.00000
72 -3.2789 -0.00000
73 -2.9775 -0.00000
74 -1.7162 -0.00000
75 -1.5567 -0.00000
76 -1.3197 -0.00000
77 -1.3008 -0.00000
78 -0.8125 -0.00000
79 -0.5801 -0.00000
80 -0.4488 -0.00000
81 -0.2316 0.00000
82 -0.1763 0.00000
83 -0.1412 0.00000
84 -0.1151 0.00000
85 -0.0524 0.00000
86 -0.0377 0.00000
87 0.0108 0.00000
88 0.0383 0.00000
89 0.0721 0.00000
90 0.0907 0.00000
91 0.1028 0.00000
92 0.1149 0.00000
93 0.1168 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.918 18.516 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.004 -0.010
0.000 0.001 0.002 -4.573 -0.006 -0.004 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.946 -0.004 -0.010 -19.662 0.005 0.019
-0.001 -0.001 -0.004 8.952 0.010 0.005 -19.676 -0.014
0.008 0.011 -0.010 0.010 8.963 0.019 -0.014 -19.687
total augmentation occupancy for first ion, spin component: 1
8.996 -4.284 -0.074 -0.187 -0.550 -0.013 -0.043 -0.124
-4.284 2.194 0.098 0.107 0.364 0.009 0.027 0.079
-0.074 0.098 1.586 -0.160 0.012 0.147 -0.029 -0.010
-0.187 0.107 -0.160 1.283 0.293 -0.029 0.104 0.050
-0.550 0.364 0.012 0.293 1.900 -0.010 0.050 0.196
-0.013 0.009 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.124 0.079 -0.010 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10310.92810 11849.92745 42.89273 4736.70174 -3427.20222 726.43576
Hartree 11229.34761 12859.63451 3049.30270 4593.75475 -2571.33096 281.29077
E(xc) -555.20665 -556.05095 -564.42940 -0.56694 -3.97290 2.38449
Local -23040.30186-26247.58224 -4744.74099 -9369.27287 5925.87758 -963.98445
n-local -261.37664 -259.48390 -246.54379 4.07255 6.67397 -7.55277
augment 27.54385 29.40762 27.23475 1.78525 0.39922 0.12854
Kinetic 2280.89703 2315.48152 2427.30881 33.07706 69.00552 -38.52930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7686935 -7.2661392 -7.5753238 -0.4484573 -0.5497913 0.1730331
in kB -0.1694476 -0.1819007 -0.1896408 -0.0112267 -0.0137635 0.0043317
external PRESSURE = -0.1803297 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+03 0.437E+02 0.286E+02 -.110E+03 -.401E+02 -.289E+02 -.253E+01 -.354E+01 0.268E+00 0.189E-03 -.641E-02 0.205E-02
0.121E+03 -.180E+01 0.505E+02 -.121E+03 0.282E+01 -.510E+02 0.302E+00 -.928E+00 0.464E+00 -.211E-02 -.437E-02 -.965E-03
-.425E+02 0.111E+03 -.494E+02 0.436E+02 -.111E+03 0.498E+02 -.100E+01 0.374E-02 -.370E+00 -.331E-03 -.915E-02 0.281E-02
0.592E+01 0.119E+03 -.373E+02 -.334E+01 -.115E+03 0.370E+02 -.257E+01 -.346E+01 0.279E+00 -.384E-02 -.621E-02 0.340E-02
-.144E+03 0.164E+03 -.105E+03 0.146E+03 -.166E+03 0.106E+03 -.242E+01 0.176E+01 -.145E+01 -.115E-02 -.484E-02 0.312E-03
-.529E+02 0.101E+03 -.473E+02 0.531E+02 -.102E+03 0.478E+02 -.207E+00 0.112E+01 -.421E+00 0.291E-02 -.187E-02 -.133E-03
0.116E+03 -.176E+02 0.553E+02 -.117E+03 0.175E+02 -.558E+02 0.119E+01 0.143E+00 0.421E+00 0.100E-02 0.224E-02 0.237E-04
0.206E+03 -.770E+02 0.107E+03 -.208E+03 0.786E+02 -.108E+03 0.249E+01 -.160E+01 0.144E+01 -.332E-03 -.562E-02 -.445E-03
0.958E+02 -.913E+01 0.417E+02 -.978E+02 0.523E+01 -.415E+02 0.200E+01 0.389E+01 -.245E+00 -.274E-02 -.166E-02 0.247E-02
-.368E+02 0.831E+02 -.424E+02 0.337E+02 -.862E+02 0.423E+02 0.305E+01 0.315E+01 0.836E-01 0.116E-02 -.302E-02 -.493E-02
-.176E+02 -.455E+02 -.907E+01 0.215E+02 0.510E+02 0.908E+01 -.387E+01 -.553E+01 -.444E-02 -.459E-02 -.608E-02 -.213E-02
0.159E+03 -.148E+03 0.158E+02 -.161E+03 0.150E+03 -.161E+02 0.251E+01 -.122E+01 0.336E+00 -.851E-02 0.429E-02 -.406E-02
0.135E+03 -.209E+03 0.805E+01 -.135E+03 0.210E+03 -.853E+01 0.717E+00 -.142E+01 0.486E+00 -.119E-02 0.534E-02 0.120E-02
0.783E+00 -.588E+02 -.607E+02 -.445E+01 0.534E+02 0.602E+02 0.369E+01 0.546E+01 0.480E+00 0.136E-02 0.288E-02 -.108E-02
-.194E+03 0.476E+02 -.895E+02 0.195E+03 -.479E+02 0.901E+02 -.136E+01 0.294E+00 -.626E+00 0.409E-02 -.867E-03 0.521E-02
-.167E+03 0.918E+02 -.523E+02 0.169E+03 -.940E+02 0.528E+02 -.196E+01 0.216E+01 -.457E+00 0.736E-02 -.493E-02 0.413E-02
-.815E+02 -.106E+03 0.980E+00 0.857E+02 0.107E+03 -.638E+01 -.429E+01 -.618E+00 0.538E+01 0.563E-02 0.603E-02 -.223E-02
0.689E+02 -.214E+03 0.741E+02 -.701E+02 0.215E+03 -.745E+02 0.116E+01 -.998E+00 0.436E+00 0.110E-01 0.735E-02 0.506E-02
-.221E+02 -.184E+03 0.182E+03 0.222E+02 0.185E+03 -.183E+03 -.222E+00 -.690E+00 0.903E+00 0.411E-02 0.392E-02 0.755E-03
-.171E+03 -.562E+02 0.190E+03 0.172E+03 0.562E+02 -.191E+03 -.603E+00 -.151E-01 0.101E+01 -.118E-02 -.179E-02 -.269E-02
-.237E+03 0.620E+02 0.562E+02 0.238E+03 -.623E+02 -.567E+02 -.100E+01 0.357E+00 0.479E+00 -.983E-04 0.163E-02 -.779E-03
-.191E+03 0.585E+02 -.739E+02 0.191E+03 -.593E+02 0.747E+02 -.924E+00 0.759E+00 -.776E+00 0.563E-02 0.867E-02 0.417E-03
0.212E+03 0.291E+03 -.209E+02 -.213E+03 -.293E+03 0.208E+02 0.129E+01 0.189E+01 0.161E-01 -.938E-02 -.210E-01 0.106E-01
-.274E+02 -.520E+02 -.833E+00 0.286E+02 0.537E+02 0.609E+00 -.116E+01 -.180E+01 0.245E+00 -.186E-02 -.353E-02 -.973E-03
-.236E+02 -.302E+03 -.249E+03 0.175E+02 0.334E+03 0.278E+03 0.610E+01 -.312E+02 -.292E+02 -.649E-02 0.216E-01 -.245E-01
0.470E+03 0.628E+01 0.178E+03 -.520E+03 0.466E+01 -.201E+03 0.502E+02 -.110E+02 0.229E+02 0.251E-01 -.182E-01 0.960E-02
-.153E+03 0.430E+03 -.210E+03 0.180E+03 -.472E+03 0.236E+03 -.279E+02 0.417E+02 -.256E+02 -.108E-01 -.197E-01 0.125E-01
0.347E+03 -.306E+03 0.229E+03 -.377E+03 0.347E+03 -.253E+03 0.301E+02 -.407E+02 0.237E+02 -.115E-01 -.220E-03 0.173E-01
-.404E+03 0.226E+03 -.219E+03 0.453E+03 -.242E+03 0.241E+03 -.490E+02 0.152E+02 -.216E+02 0.198E-01 -.875E-02 -.246E-01
-.683E+02 0.614E+02 -.457E+02 0.727E+02 -.644E+02 0.484E+02 -.442E+01 0.295E+01 -.265E+01 -.260E-03 -.144E-02 0.228E-03
0.822E+02 -.421E+02 0.453E+02 -.866E+02 0.452E+02 -.480E+02 0.438E+01 -.302E+01 0.263E+01 -.277E-03 -.100E-02 -.245E-03
0.784E+02 -.549E+02 0.117E+02 -.842E+02 0.555E+02 -.128E+02 0.584E+01 -.548E+00 0.118E+01 -.381E-03 0.129E-02 -.927E-03
0.528E+02 -.893E+02 0.953E+01 -.551E+02 0.946E+02 -.105E+02 0.225E+01 -.524E+01 0.946E+00 -.102E-03 0.170E-02 0.576E-03
-.883E+02 0.237E+02 -.373E+02 0.939E+02 -.244E+02 0.386E+02 -.560E+01 0.628E+00 -.135E+01 0.120E-02 -.625E-03 0.151E-02
-.737E+02 0.543E+02 -.194E+02 0.761E+02 -.597E+02 0.206E+02 -.237E+01 0.541E+01 -.121E+01 0.128E-02 -.872E-03 0.546E-03
0.549E+02 -.778E+02 0.116E+02 -.596E+02 0.811E+02 -.111E+02 0.467E+01 -.331E+01 -.558E+00 0.194E-02 0.214E-02 0.129E-02
0.643E+01 -.675E+02 0.682E+02 -.757E+01 0.714E+02 -.723E+02 0.114E+01 -.390E+01 0.407E+01 0.771E-03 -.418E-03 0.249E-03
-.856E+02 0.395E+02 0.127E+02 0.904E+02 -.427E+02 -.130E+02 -.472E+01 0.327E+01 0.302E+00 -.669E-03 -.215E-03 -.333E-03
-.616E+02 0.397E+02 -.545E+02 0.629E+02 -.433E+02 0.588E+02 -.135E+01 0.357E+01 -.430E+01 0.141E-02 0.188E-02 0.457E-03
0.747E+02 0.102E+03 -.839E+01 -.791E+02 -.108E+03 0.889E+01 0.441E+01 0.600E+01 -.513E+00 0.133E-02 -.341E-03 0.133E-02
-.600E+02 -.131E+02 0.736E+02 0.635E+02 0.135E+02 -.783E+02 -.344E+01 -.369E+00 0.462E+01 -.812E-03 -.119E-02 -.673E-03
-----------------------------------------------------------------------------------------------
-.447E+01 0.213E+02 0.182E+02 -.533E-12 -.199E-12 0.199E-12 0.446E+01 -.213E+02 -.183E+02 0.287E-01 -.635E-01 0.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27000 5.56778 0.25270 -0.055919 0.044607 -0.042182
20.44879 6.47960 0.38187 0.000871 0.085860 -0.022757
21.48483 5.77086 1.01158 0.070056 0.020026 0.016490
20.99852 4.39004 1.31696 0.014982 0.083113 -0.028609
22.72618 6.34358 1.28053 -0.030524 0.075679 -0.029163
22.85061 7.67656 0.89289 0.055406 -0.040090 0.030651
21.81898 8.38883 0.28082 -0.034838 0.060523 -0.005926
20.58084 7.81342 39.99366 0.064239 0.003195 0.022697
22.28925 9.78717 0.05458 0.004153 -0.012779 -0.016606
24.01947 8.58077 1.05509 -0.028739 0.015117 0.006583
24.44548 11.03282 0.57728 0.012198 -0.019811 0.000669
23.89580 12.30780 0.35772 -0.088476 0.012187 0.002432
24.71467 13.43571 0.37122 -0.006681 0.040044 0.008357
26.08521 13.32191 0.61133 0.014964 0.015134 -0.012348
26.62636 12.06241 0.87413 0.015641 -0.011388 -0.001443
25.82126 10.92717 0.84210 0.037321 -0.044775 0.015902
27.79104 14.64080 39.59379 -0.034814 -0.036890 -0.018508
27.53010 15.60605 38.61692 -0.017996 -0.046537 0.053265
28.40070 15.74136 37.53300 -0.068891 0.027689 0.022204
29.52494 14.92119 37.42442 0.023221 0.003112 0.019005
29.81595 14.01131 38.44171 -0.018210 -0.012955 0.049200
28.96238 13.87941 39.54014 -0.025466 0.002183 0.018367
19.68433 4.36092 0.83225 -0.072954 -0.135969 0.011203
23.62524 9.85830 0.55707 -0.023483 -0.023055 0.020797
26.85229 14.48746 0.62587 0.050793 0.018723 -0.027531
18.17410 5.78884 39.75920 0.053951 -0.051557 0.046764
21.58774 3.47439 1.86831 -0.006744 -0.061768 0.000718
21.65169 10.69477 39.54328 0.007804 -0.027367 -0.001844
25.10470 8.27552 1.52580 -0.008710 -0.016191 0.043524
23.53689 5.80065 1.76618 0.014000 -0.034161 0.014502
19.77588 8.36786 39.51088 -0.030362 0.008600 -0.004967
22.83363 12.41691 0.15315 0.025121 0.014106 0.011516
24.28679 14.42304 0.19064 0.003896 -0.003762 -0.010024
27.68057 11.95000 1.12101 0.009171 0.014446 -0.033537
26.26024 9.95644 1.05155 0.016850 0.019603 -0.012697
26.64265 16.23368 38.71667 -0.022098 -0.046644 -0.040721
28.18423 16.48174 36.76099 -0.002053 0.011262 -0.016488
30.71186 13.39084 38.38566 0.030741 0.009655 -0.004903
29.20998 13.19664 0.35286 -0.020152 -0.024336 -0.049290
19.08243 3.54263 0.90233 0.008267 0.011915 -0.008688
30.17576 14.99315 36.55367 0.063465 0.053257 -0.026614
-----------------------------------------------------------------------------------
total drift: 0.021587 -0.038356 -0.007766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3307729110 eV
energy without entropy= -292.3427360443 energy(sigma->0) = -292.33476062
d Force = 0.2480232E-03[ 0.175E-04, 0.479E-03] d Energy = 0.2430762E-03 0.495E-05
d Force =-0.1579550E+01[-0.158E+01,-0.158E+01] d Ewald =-0.1579550E+01 0.115E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1215232E-02 (-0.1433096E-01)
number of electron 140.0000097 magnetization
augmentation part 5.9245688 magnetization
free energy = -0.292331996984E+03 energy without entropy= -0.292343995733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1877633E-03 (-0.2884902E-03)
number of electron 140.0000097 magnetization
augmentation part 5.9243070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
1.1225
free energy = -0.292332184747E+03 energy without entropy= -0.292344182849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1455240E-05 (-0.9859922E-05)
number of electron 140.0000097 magnetization
augmentation part 5.9243070 magnetization
free energy = -0.292332183292E+03 energy without entropy= -0.292344175862E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3746 2 -60.4645 3 -60.4573 4 -62.3688 5 -60.3454
6 -60.4580 7 -60.4755 8 -60.3643 9 -62.4044 10 -62.3875
11 -60.4171 12 -59.2025 13 -59.1408 14 -60.4878 15 -59.1654
16 -59.1685 17 -60.3875 18 -59.0001 19 -59.0253 20 -58.9214
21 -59.0372 22 -59.0470 23 -75.6281 24 -75.9045 25 -81.4956
26 -80.9677 27 -80.9688 28 -81.0683 29 -81.0647 30 -43.1979
31 -43.2056 32 -42.2929 33 -42.4156 34 -42.5488 35 -42.2659
36 -42.3298 37 -42.2605 38 -42.2817 39 -42.4801 40 -45.4756
41 -42.2238
E-fermi : -5.7323 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4598 2.00000
2 -27.3667 2.00000
3 -27.0017 2.00000
4 -26.8908 2.00000
5 -26.8868 2.00000
6 -24.7627 2.00000
7 -24.5602 2.00000
8 -22.8762 2.00000
9 -21.7679 2.00000
10 -21.3810 2.00000
11 -20.7064 2.00000
12 -20.1289 2.00000
13 -19.2566 2.00000
14 -18.9321 2.00000
15 -18.6898 2.00000
16 -18.5000 2.00000
17 -17.6610 2.00000
18 -17.6254 2.00000
19 -16.8256 2.00000
20 -16.0898 2.00000
21 -15.9737 2.00000
22 -15.3526 2.00000
23 -15.2797 2.00000
24 -15.0769 2.00000
25 -14.9619 2.00000
26 -14.4143 2.00000
27 -13.7776 2.00000
28 -13.6347 2.00000
29 -13.3004 2.00000
30 -12.9221 2.00000
31 -12.5174 2.00000
32 -12.3833 2.00000
33 -12.2124 2.00000
34 -11.9858 2.00000
35 -11.9183 2.00000
36 -11.8763 2.00000
37 -11.8308 2.00000
38 -11.5090 2.00000
39 -11.3809 2.00000
40 -11.2035 2.00000
41 -11.1902 2.00000
42 -11.0607 2.00000
43 -10.9447 2.00000
44 -10.7937 2.00000
45 -10.6909 2.00000
46 -10.5321 2.00000
47 -10.4922 2.00000
48 -10.3754 2.00000
49 -10.3458 2.00000
50 -10.2121 2.00000
51 -10.1405 2.00000
52 -9.8787 2.00000
53 -9.4529 2.00000
54 -9.1192 2.00000
55 -9.0502 2.00000
56 -8.8016 2.00000
57 -8.5300 2.00000
58 -8.0724 2.00000
59 -7.8734 2.00000
60 -7.7719 2.00000
61 -7.6351 2.00000
62 -7.3986 2.00000
63 -7.2376 2.00000
64 -7.1207 2.00000
65 -6.7624 2.00000
66 -6.7237 2.00000
67 -6.6492 2.00000
68 -6.5272 2.00000
69 -6.2693 2.00098
70 -5.9002 1.99902
71 -4.2862 -0.00000
72 -3.2760 -0.00000
73 -2.9761 -0.00000
74 -1.7164 -0.00000
75 -1.5554 -0.00000
76 -1.3201 -0.00000
77 -1.3006 -0.00000
78 -0.8126 -0.00000
79 -0.5796 -0.00000
80 -0.4482 -0.00000
81 -0.2310 0.00000
82 -0.1778 0.00000
83 -0.1418 0.00000
84 -0.1156 0.00000
85 -0.0522 0.00000
86 -0.0372 0.00000
87 0.0104 0.00000
88 0.0396 0.00000
89 0.0719 0.00000
90 0.0911 0.00000
91 0.1022 0.00000
92 0.1147 0.00000
93 0.1165 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.009
13.918 18.516 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.004 -0.010
0.000 0.001 0.002 -4.573 -0.007 -0.004 8.952 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.004 -0.010 -19.662 0.005 0.019
-0.001 -0.001 -0.004 8.952 0.010 0.005 -19.677 -0.014
0.009 0.011 -0.010 0.010 8.964 0.019 -0.014 -19.688
total augmentation occupancy for first ion, spin component: 1
8.996 -4.284 -0.074 -0.188 -0.553 -0.013 -0.043 -0.125
-4.284 2.194 0.098 0.107 0.365 0.009 0.027 0.079
-0.074 0.098 1.585 -0.160 0.012 0.147 -0.029 -0.010
-0.188 0.107 -0.160 1.283 0.294 -0.029 0.104 0.050
-0.553 0.365 0.012 0.294 1.900 -0.010 0.050 0.196
-0.013 0.009 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.104 0.050 -0.004 0.010 0.008
-0.125 0.079 -0.010 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10311.78503 11850.29977 43.39837 4738.58022 -3427.82999 726.75572
Hartree 11229.79156 12860.06894 3050.08498 4594.71197 -2571.77808 281.68740
E(xc) -555.21345 -556.06021 -564.43926 -0.56332 -3.97450 2.38403
Local -23041.53323-26248.38192 -4746.07128 -9371.91370 5926.92485 -964.73208
n-local -261.39315 -259.49230 -246.54579 4.06889 6.67494 -7.55700
augment 27.54478 29.41084 27.23270 1.78063 0.39988 0.12925
Kinetic 2280.93329 2315.53003 2427.36412 32.93308 69.03537 -38.48641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6853125 -7.2249793 -7.5763206 -0.4022255 -0.5475269 0.1808928
in kB -0.1673603 -0.1808703 -0.1896658 -0.0100693 -0.0137068 0.0045285
external PRESSURE = -0.1792988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.436E+02 0.285E+02 -.110E+03 -.401E+02 -.288E+02 -.254E+01 -.354E+01 0.262E+00 0.107E-02 -.525E-02 0.207E-02
0.121E+03 -.167E+01 0.505E+02 -.121E+03 0.266E+01 -.510E+02 0.303E+00 -.942E+00 0.466E+00 -.695E-02 -.583E-02 -.272E-02
-.424E+02 0.111E+03 -.494E+02 0.434E+02 -.111E+03 0.498E+02 -.102E+01 -.278E-02 -.373E+00 -.311E-02 -.697E-02 0.998E-03
0.585E+01 0.118E+03 -.373E+02 -.324E+01 -.115E+03 0.370E+02 -.257E+01 -.346E+01 0.279E+00 -.704E-02 0.896E-03 0.971E-03
-.144E+03 0.165E+03 -.105E+03 0.146E+03 -.166E+03 0.106E+03 -.241E+01 0.174E+01 -.144E+01 0.392E-02 -.669E-02 0.236E-02
-.528E+02 0.101E+03 -.472E+02 0.531E+02 -.102E+03 0.477E+02 -.207E+00 0.114E+01 -.424E+00 -.333E-02 0.434E-02 -.501E-02
0.115E+03 -.176E+02 0.553E+02 -.117E+03 0.175E+02 -.558E+02 0.120E+01 0.142E+00 0.425E+00 0.502E-02 -.690E-03 0.142E-02
0.206E+03 -.770E+02 0.107E+03 -.209E+03 0.786E+02 -.108E+03 0.246E+01 -.160E+01 0.142E+01 -.733E-02 0.268E-03 -.574E-02
0.958E+02 -.920E+01 0.418E+02 -.978E+02 0.531E+01 -.416E+02 0.200E+01 0.390E+01 -.245E+00 -.254E-02 -.829E-03 0.300E-02
-.369E+02 0.829E+02 -.424E+02 0.338E+02 -.861E+02 0.423E+02 0.306E+01 0.315E+01 0.876E-01 0.550E-03 -.155E-02 -.828E-02
-.175E+02 -.454E+02 -.932E+01 0.214E+02 0.509E+02 0.933E+01 -.388E+01 -.555E+01 -.167E-01 -.179E-02 -.346E-03 -.314E-02
0.159E+03 -.149E+03 0.157E+02 -.161E+03 0.150E+03 -.161E+02 0.253E+01 -.122E+01 0.346E+00 0.570E-03 0.446E-02 -.434E-02
0.135E+03 -.209E+03 0.815E+01 -.135E+03 0.210E+03 -.863E+01 0.716E+00 -.142E+01 0.489E+00 0.117E-02 -.122E-02 0.153E-02
0.102E+01 -.589E+02 -.608E+02 -.471E+01 0.535E+02 0.603E+02 0.369E+01 0.545E+01 0.475E+00 0.117E-02 0.127E-02 -.122E-02
-.194E+03 0.477E+02 -.893E+02 0.195E+03 -.480E+02 0.899E+02 -.135E+01 0.295E+00 -.621E+00 -.357E-03 0.767E-03 0.493E-02
-.167E+03 0.919E+02 -.522E+02 0.169E+03 -.941E+02 0.526E+02 -.197E+01 0.217E+01 -.449E+00 0.568E-02 0.212E-02 0.280E-02
-.816E+02 -.106E+03 0.114E+01 0.859E+02 0.107E+03 -.654E+01 -.428E+01 -.626E+00 0.538E+01 0.638E-02 0.602E-02 0.445E-03
0.691E+02 -.214E+03 0.743E+02 -.703E+02 0.215E+03 -.747E+02 0.118E+01 -.993E+00 0.422E+00 0.107E-01 0.922E-02 0.946E-02
-.220E+02 -.184E+03 0.183E+03 0.221E+02 0.185E+03 -.183E+03 -.203E+00 -.684E+00 0.897E+00 0.340E-02 0.372E-02 0.266E-02
-.171E+03 -.565E+02 0.190E+03 0.172E+03 0.565E+02 -.191E+03 -.611E+00 -.226E-01 0.100E+01 -.326E-02 -.323E-02 -.433E-02
-.237E+03 0.620E+02 0.563E+02 0.238E+03 -.624E+02 -.567E+02 -.988E+00 0.365E+00 0.475E+00 -.492E-03 -.127E-02 0.117E-02
-.190E+03 0.585E+02 -.737E+02 0.191E+03 -.593E+02 0.745E+02 -.918E+00 0.764E+00 -.788E+00 0.293E-02 0.107E-01 0.341E-02
0.211E+03 0.290E+03 -.207E+02 -.213E+03 -.292E+03 0.206E+02 0.130E+01 0.191E+01 0.362E-01 -.478E-02 0.675E-02 0.490E-02
-.276E+02 -.522E+02 -.940E+00 0.287E+02 0.540E+02 0.722E+00 -.118E+01 -.182E+01 0.247E+00 -.102E-02 0.159E-02 -.529E-02
-.239E+02 -.302E+03 -.249E+03 0.180E+02 0.333E+03 0.278E+03 0.600E+01 -.312E+02 -.292E+02 -.226E-01 0.167E-01 -.205E-01
0.470E+03 0.625E+01 0.178E+03 -.521E+03 0.467E+01 -.201E+03 0.502E+02 -.110E+02 0.229E+02 -.893E-02 -.166E-02 -.118E-01
-.153E+03 0.430E+03 -.210E+03 0.180E+03 -.472E+03 0.236E+03 -.279E+02 0.417E+02 -.255E+02 -.166E-01 0.480E-02 0.748E-02
0.346E+03 -.306E+03 0.229E+03 -.376E+03 0.347E+03 -.253E+03 0.300E+02 -.407E+02 0.237E+02 -.151E-01 0.545E-02 0.206E-01
-.404E+03 0.226E+03 -.220E+03 0.453E+03 -.241E+03 0.242E+03 -.490E+02 0.152E+02 -.217E+02 0.181E-01 -.110E-02 -.425E-01
-.683E+02 0.614E+02 -.457E+02 0.727E+02 -.644E+02 0.483E+02 -.441E+01 0.294E+01 -.264E+01 -.139E-02 -.304E-03 -.658E-03
0.822E+02 -.421E+02 0.453E+02 -.866E+02 0.451E+02 -.479E+02 0.436E+01 -.301E+01 0.262E+01 -.225E-03 -.216E-02 0.584E-05
0.785E+02 -.549E+02 0.115E+02 -.843E+02 0.555E+02 -.127E+02 0.585E+01 -.541E+00 0.118E+01 -.518E-03 0.146E-02 -.139E-02
0.529E+02 -.893E+02 0.962E+01 -.551E+02 0.946E+02 -.106E+02 0.225E+01 -.524E+01 0.953E+00 0.132E-03 0.157E-02 0.716E-03
-.884E+02 0.238E+02 -.372E+02 0.940E+02 -.244E+02 0.385E+02 -.561E+01 0.623E+00 -.134E+01 0.492E-03 -.494E-03 0.175E-02
-.737E+02 0.543E+02 -.194E+02 0.761E+02 -.597E+02 0.206E+02 -.237E+01 0.541E+01 -.122E+01 0.128E-02 0.146E-03 0.243E-03
0.550E+02 -.778E+02 0.117E+02 -.597E+02 0.810E+02 -.112E+02 0.468E+01 -.331E+01 -.547E+00 0.244E-02 0.261E-02 0.210E-02
0.635E+01 -.676E+02 0.681E+02 -.748E+01 0.715E+02 -.722E+02 0.112E+01 -.390E+01 0.406E+01 0.653E-03 -.207E-03 -.208E-04
-.857E+02 0.393E+02 0.126E+02 0.904E+02 -.426E+02 -.130E+02 -.472E+01 0.325E+01 0.300E+00 -.120E-02 -.618E-03 -.180E-03
-.616E+02 0.398E+02 -.545E+02 0.629E+02 -.435E+02 0.587E+02 -.135E+01 0.358E+01 -.430E+01 0.120E-02 0.234E-02 0.115E-02
0.748E+02 0.102E+03 -.839E+01 -.792E+02 -.108E+03 0.890E+01 0.443E+01 0.601E+01 -.514E+00 -.686E-03 0.287E-03 0.615E-03
-.600E+02 -.132E+02 0.735E+02 0.635E+02 0.137E+02 -.782E+02 -.344E+01 -.377E+00 0.461E+01 -.132E-02 -.197E-02 -.116E-02
-----------------------------------------------------------------------------------------------
-.439E+01 0.213E+02 0.184E+02 0.199E-12 -.158E-12 0.142E-13 0.445E+01 -.213E+02 -.183E+02 -.436E-01 0.451E-01 -.414E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27017 5.56790 0.25276 -0.034940 0.050454 -0.034821
20.44913 6.48076 0.38198 -0.002096 0.046056 -0.011244
21.48548 5.77167 1.01154 0.026692 0.008690 0.004384
20.99854 4.39057 1.31627 0.037594 0.056169 -0.011281
22.72636 6.34448 1.28048 0.010764 0.018305 0.004813
22.85062 7.67630 0.89323 0.050422 0.006098 0.014785
21.81899 8.38905 0.28086 -0.000984 0.058837 0.006971
20.58161 7.81435 39.99409 -0.001499 0.018526 -0.008686
22.28954 9.78663 0.05449 0.010875 0.007444 -0.016969
24.01883 8.58056 1.05609 -0.010427 0.024815 0.009478
24.44591 11.03342 0.57814 -0.013192 -0.053575 -0.007491
23.89570 12.30788 0.35815 -0.062645 0.008436 0.010546
24.71460 13.43589 0.37089 0.001068 0.028920 0.013858
26.08518 13.32225 0.61161 0.004067 -0.005685 -0.018215
26.62597 12.06221 0.87331 0.010291 -0.001906 -0.001462
25.82152 10.92669 0.84175 0.028719 -0.027539 0.016832
27.79065 14.64015 39.59385 -0.029771 -0.045003 -0.023949
27.52834 15.60453 38.61665 -0.000319 -0.044825 0.038801
28.39946 15.74092 37.53318 -0.046855 0.027028 0.012589
29.52528 14.92197 37.42505 0.009918 0.007796 0.021365
29.81588 14.01110 38.44182 -0.004728 -0.008913 0.041120
28.96176 13.87836 39.53970 -0.024630 0.015494 -0.000260
19.68456 4.36042 0.83176 -0.037363 -0.071760 0.003417
23.62521 9.85819 0.55770 -0.016061 -0.016589 0.023632
26.85359 14.48666 0.62690 0.034054 0.021898 -0.022266
18.17440 5.78873 39.75983 0.034662 -0.045567 0.036998
21.58819 3.47457 1.86761 -0.016369 -0.040870 -0.009945
21.65253 10.69425 39.54252 0.003667 -0.026473 -0.003157
25.10374 8.27535 1.52784 -0.010606 -0.014246 0.042871
23.53795 5.80078 1.76648 -0.014274 -0.014571 -0.001948
19.77583 8.36972 39.51099 -0.001876 -0.011987 0.011898
22.83378 12.41559 0.15510 0.005003 0.021809 0.003593
24.28647 14.42225 0.18936 -0.002629 0.016253 -0.010415
27.67995 11.95083 1.11862 0.031206 0.007418 -0.024856
26.25931 9.95588 1.05142 0.026992 0.010180 -0.011944
26.64044 16.23123 38.71450 -0.030485 -0.041702 -0.031778
28.18448 16.48270 36.76154 -0.005972 -0.000083 -0.007517
30.71352 13.39226 38.38605 0.014539 0.013355 -0.002977
29.20866 13.19443 0.35090 -0.015470 -0.031493 -0.032645
19.08285 3.54329 0.90174 -0.014306 -0.024490 -0.004171
30.17741 14.99556 36.55506 0.056960 0.053300 -0.019955
-----------------------------------------------------------------------------------
total drift: 0.023418 -0.029126 -0.013699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3321832922 eV
energy without entropy= -292.3441758619 energy(sigma->0) = -292.33618082
d Force = 0.1411206E-02[ 0.108E-02, 0.174E-02] d Energy = 0.1410381E-02 0.825E-06
d Force =-0.1734974E+01[-0.173E+01,-0.174E+01] d Ewald =-0.1734974E+01 0.158E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001410 1 .order -0.001411 -0.001744 -0.001078
(g-gl).g = 0.739E-02 g.g = 0.740E-02 gl.gl = 0.663E-02
g(Force) = 0.740E-02 g(Stress)= 0.000E+00 ortho = 0.910E-04
gamma = 1.11459
trial = 0.23261
opt step = 0.60941 (harmonic = 0.60941) maximal distance =0.00631397
next E = -292.333057 (d E = -0.00228)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3827158E-03 (-0.3758470E-01)
number of electron 140.0000092 magnetization
augmentation part 5.9251263 magnetization
free energy = -0.292332567463E+03 energy without entropy= -0.292344631115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4958044E-03 (-0.7529554E-03)
number of electron 140.0000092 magnetization
augmentation part 5.9247218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
1.1205
free energy = -0.292333063268E+03 energy without entropy= -0.292345126565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1177970E-04 (-0.2547994E-04)
number of electron 140.0000092 magnetization
augmentation part 5.9250012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
0.9534 2.1539
free energy = -0.292333051488E+03 energy without entropy= -0.292345104062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.5676211E-04 (-0.9871137E-05)
number of electron 140.0000092 magnetization
augmentation part 5.9249196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
2.3167 0.9956 0.9956
free energy = -0.292333108250E+03 energy without entropy= -0.292345152296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3929196E-05 (-0.1534623E-05)
number of electron 140.0000092 magnetization
augmentation part 5.9249196 magnetization
free energy = -0.292333112179E+03 energy without entropy= -0.292345158357E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3783 2 -60.4651 3 -60.4579 4 -62.3688 5 -60.3445
6 -60.4555 7 -60.4733 8 -60.3644 9 -62.4013 10 -62.3837
11 -60.4151 12 -59.2013 13 -59.1407 14 -60.4880 15 -59.1629
16 -59.1674 17 -60.3892 18 -59.0016 19 -59.0278 20 -58.9236
21 -59.0392 22 -59.0467 23 -75.6309 24 -75.8989 25 -81.4980
26 -80.9732 27 -80.9617 28 -81.0645 29 -81.0608 30 -43.1815
31 -43.1897 32 -42.3035 33 -42.4232 34 -42.5558 35 -42.2733
36 -42.3360 37 -42.2561 38 -42.2759 39 -42.4880 40 -45.4983
41 -42.2222
E-fermi : -5.7370 XC(G=0): -0.1217 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4561 2.00000
2 -27.3666 2.00000
3 -26.9979 2.00000
4 -26.8950 2.00000
5 -26.8895 2.00000
6 -24.7560 2.00000
7 -24.5586 2.00000
8 -22.8831 2.00000
9 -21.7691 2.00000
10 -21.3794 2.00000
11 -20.7056 2.00000
12 -20.1360 2.00000
13 -19.2576 2.00000
14 -18.9346 2.00000
15 -18.6905 2.00000
16 -18.4995 2.00000
17 -17.6589 2.00000
18 -17.6275 2.00000
19 -16.8203 2.00000
20 -16.0895 2.00000
21 -15.9758 2.00000
22 -15.3543 2.00000
23 -15.2802 2.00000
24 -15.0762 2.00000
25 -14.9642 2.00000
26 -14.4170 2.00000
27 -13.7773 2.00000
28 -13.6370 2.00000
29 -13.3048 2.00000
30 -12.9201 2.00000
31 -12.5168 2.00000
32 -12.3849 2.00000
33 -12.2107 2.00000
34 -11.9861 2.00000
35 -11.9131 2.00000
36 -11.8741 2.00000
37 -11.8382 2.00000
38 -11.5109 2.00000
39 -11.3842 2.00000
40 -11.2036 2.00000
41 -11.1880 2.00000
42 -11.0589 2.00000
43 -10.9491 2.00000
44 -10.7955 2.00000
45 -10.6914 2.00000
46 -10.5356 2.00000
47 -10.4915 2.00000
48 -10.3741 2.00000
49 -10.3480 2.00000
50 -10.2132 2.00000
51 -10.1421 2.00000
52 -9.8707 2.00000
53 -9.4531 2.00000
54 -9.1193 2.00000
55 -9.0499 2.00000
56 -8.8018 2.00000
57 -8.5301 2.00000
58 -8.0684 2.00000
59 -7.8712 2.00000
60 -7.7785 2.00000
61 -7.6355 2.00000
62 -7.3972 2.00000
63 -7.2357 2.00000
64 -7.1178 2.00000
65 -6.7608 2.00000
66 -6.7246 2.00000
67 -6.6483 2.00000
68 -6.5289 2.00000
69 -6.2682 2.00112
70 -5.9048 1.99888
71 -4.2863 -0.00000
72 -3.2717 -0.00000
73 -2.9736 -0.00000
74 -1.7174 -0.00000
75 -1.5540 -0.00000
76 -1.3211 -0.00000
77 -1.3008 -0.00000
78 -0.8125 -0.00000
79 -0.5788 -0.00000
80 -0.4467 -0.00000
81 -0.2302 0.00000
82 -0.1804 0.00000
83 -0.1425 0.00000
84 -0.1163 0.00000
85 -0.0526 0.00000
86 -0.0368 0.00000
87 0.0112 0.00000
88 0.0419 0.00000
89 0.0733 0.00000
90 0.0923 0.00000
91 0.1023 0.00000
92 0.1157 0.00000
93 0.1181 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.004 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.004 8.953 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.004 -0.010 -19.663 0.005 0.019
-0.000 -0.001 -0.004 8.953 0.010 0.005 -19.678 -0.014
0.009 0.011 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
8.997 -4.285 -0.073 -0.190 -0.559 -0.013 -0.043 -0.126
-4.285 2.195 0.098 0.109 0.370 0.009 0.027 0.080
-0.073 0.098 1.585 -0.160 0.011 0.147 -0.029 -0.010
-0.190 0.109 -0.160 1.283 0.294 -0.029 0.103 0.050
-0.559 0.370 0.011 0.294 1.900 -0.010 0.050 0.196
-0.013 0.009 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.050 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10313.15977 11850.89601 44.22525 4741.62840 -3428.83527 727.27718
Hartree 11230.56154 12860.72535 3051.35503 4596.27140 -2572.45592 282.34575
E(xc) -555.22520 -556.07565 -564.45547 -0.55751 -3.97642 2.38349
Local -23043.56463-26249.62414 -4748.24593 -9376.18051 5928.56190 -965.96304
n-local -261.42355 -259.50592 -246.54814 4.06440 6.66917 -7.56247
augment 27.54618 29.41484 27.22832 1.77403 0.40146 0.13004
Kinetic 2280.99377 2315.60648 2427.44665 32.71354 69.08557 -38.42037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5522497 -7.1631717 -7.5944278 -0.2862374 -0.5495007 0.1905656
in kB -0.1640292 -0.1793230 -0.1901191 -0.0071657 -0.0137562 0.0047706
external PRESSURE = -0.1778237 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.436E+02 0.284E+02 -.109E+03 -.400E+02 -.287E+02 -.255E+01 -.353E+01 0.254E+00 -.179E-02 0.332E-03 -.419E-03
0.121E+03 -.146E+01 0.504E+02 -.122E+03 0.240E+01 -.509E+02 0.303E+00 -.967E+00 0.471E+00 0.129E-02 0.186E-02 0.954E-03
-.421E+02 0.111E+03 -.494E+02 0.431E+02 -.111E+03 0.498E+02 -.105E+01 -.134E-01 -.377E+00 -.135E-03 0.345E-02 -.103E-02
0.572E+01 0.118E+03 -.373E+02 -.307E+01 -.115E+03 0.370E+02 -.256E+01 -.348E+01 0.279E+00 -.119E-02 0.439E-03 -.180E-02
-.144E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.240E+01 0.170E+01 -.143E+01 -.267E-02 0.390E-02 -.185E-02
-.528E+02 0.100E+03 -.470E+02 0.531E+02 -.101E+03 0.474E+02 -.210E+00 0.117E+01 -.428E+00 -.195E-02 -.743E-03 0.903E-03
0.115E+03 -.176E+02 0.553E+02 -.116E+03 0.175E+02 -.557E+02 0.122E+01 0.141E+00 0.431E+00 -.161E-02 -.970E-03 0.961E-03
0.207E+03 -.769E+02 0.107E+03 -.209E+03 0.786E+02 -.108E+03 0.242E+01 -.160E+01 0.141E+01 0.220E-02 0.653E-04 0.255E-02
0.957E+02 -.930E+01 0.419E+02 -.977E+02 0.544E+01 -.417E+02 0.201E+01 0.391E+01 -.246E+00 -.121E-02 -.946E-03 0.238E-03
-.370E+02 0.827E+02 -.425E+02 0.340E+02 -.859E+02 0.424E+02 0.306E+01 0.316E+01 0.974E-01 -.247E-02 -.224E-03 0.196E-02
-.172E+02 -.452E+02 -.973E+01 0.211E+02 0.507E+02 0.974E+01 -.390E+01 -.557E+01 -.335E-01 0.105E-02 0.229E-02 0.120E-02
0.159E+03 -.149E+03 0.157E+02 -.161E+03 0.150E+03 -.160E+02 0.255E+01 -.123E+01 0.364E+00 0.134E-03 0.712E-03 0.156E-02
0.135E+03 -.209E+03 0.831E+01 -.135E+03 0.210E+03 -.878E+01 0.714E+00 -.143E+01 0.494E+00 -.417E-03 0.749E-03 -.809E-03
0.141E+01 -.591E+02 -.610E+02 -.512E+01 0.536E+02 0.605E+02 0.369E+01 0.543E+01 0.468E+00 0.556E-04 0.633E-03 -.154E-02
-.194E+03 0.478E+02 -.890E+02 0.195E+03 -.481E+02 0.896E+02 -.135E+01 0.298E+00 -.617E+00 -.225E-03 -.951E-04 -.302E-02
-.167E+03 0.921E+02 -.519E+02 0.169E+03 -.943E+02 0.524E+02 -.198E+01 0.219E+01 -.437E+00 -.652E-03 0.114E-02 -.164E-02
-.817E+02 -.106E+03 0.141E+01 0.860E+02 0.107E+03 -.682E+01 -.428E+01 -.640E+00 0.538E+01 -.318E-02 -.231E-02 -.114E-02
0.694E+02 -.214E+03 0.746E+02 -.706E+02 0.215E+03 -.750E+02 0.119E+01 -.992E+00 0.400E+00 -.452E-02 -.242E-02 -.213E-02
-.218E+02 -.184E+03 0.183E+03 0.220E+02 0.184E+03 -.184E+03 -.174E+00 -.675E+00 0.888E+00 -.185E-02 0.429E-03 -.411E-03
-.171E+03 -.569E+02 0.190E+03 0.172E+03 0.569E+02 -.191E+03 -.624E+00 -.311E-01 0.995E+00 0.240E-02 0.177E-02 0.989E-03
-.237E+03 0.620E+02 0.564E+02 0.238E+03 -.624E+02 -.569E+02 -.967E+00 0.378E+00 0.471E+00 0.834E-03 0.178E-04 0.694E-03
-.190E+03 0.586E+02 -.734E+02 0.191E+03 -.594E+02 0.742E+02 -.911E+00 0.767E+00 -.807E+00 -.177E-02 -.313E-02 -.123E-02
0.211E+03 0.290E+03 -.204E+02 -.212E+03 -.292E+03 0.203E+02 0.132E+01 0.195E+01 0.643E-01 -.194E-02 -.246E-02 -.223E-02
-.278E+02 -.524E+02 -.113E+01 0.290E+02 0.543E+02 0.905E+00 -.120E+01 -.186E+01 0.250E+00 -.173E-02 -.567E-04 0.224E-02
-.245E+02 -.302E+03 -.250E+03 0.187E+02 0.333E+03 0.279E+03 0.582E+01 -.311E+02 -.294E+02 0.238E-02 -.280E-02 0.304E-03
0.471E+03 0.622E+01 0.178E+03 -.521E+03 0.470E+01 -.200E+03 0.502E+02 -.110E+02 0.229E+02 -.129E-02 -.342E-04 0.239E-02
-.153E+03 0.430E+03 -.210E+03 0.180E+03 -.471E+03 0.235E+03 -.279E+02 0.417E+02 -.255E+02 0.119E-02 -.253E-02 -.370E-02
0.346E+03 -.306E+03 0.230E+03 -.376E+03 0.347E+03 -.254E+03 0.300E+02 -.407E+02 0.237E+02 0.197E-02 -.177E-02 -.347E-02
-.403E+03 0.226E+03 -.221E+03 0.452E+03 -.241E+03 0.242E+03 -.489E+02 0.152E+02 -.218E+02 -.658E-02 0.292E-02 0.922E-02
-.682E+02 0.615E+02 -.456E+02 0.725E+02 -.644E+02 0.482E+02 -.438E+01 0.293E+01 -.262E+01 -.260E-03 0.339E-03 -.223E-03
0.822E+02 -.421E+02 0.452E+02 -.865E+02 0.450E+02 -.478E+02 0.434E+01 -.300E+01 0.260E+01 -.142E-03 0.501E-05 0.233E-03
0.786E+02 -.548E+02 0.113E+02 -.845E+02 0.554E+02 -.125E+02 0.588E+01 -.529E+00 0.117E+01 0.163E-03 0.200E-03 0.296E-03
0.529E+02 -.894E+02 0.976E+01 -.552E+02 0.947E+02 -.107E+02 0.226E+01 -.525E+01 0.966E+00 0.191E-03 -.135E-03 -.103E-03
-.885E+02 0.238E+02 -.370E+02 0.942E+02 -.244E+02 0.383E+02 -.563E+01 0.615E+00 -.133E+01 -.212E-03 0.632E-04 -.657E-03
-.737E+02 0.544E+02 -.194E+02 0.761E+02 -.598E+02 0.206E+02 -.236E+01 0.543E+01 -.122E+01 -.990E-04 0.522E-03 -.387E-03
0.551E+02 -.777E+02 0.119E+02 -.598E+02 0.809E+02 -.114E+02 0.469E+01 -.331E+01 -.528E+00 -.388E-03 -.393E-03 -.343E-03
0.622E+01 -.676E+02 0.680E+02 -.734E+01 0.715E+02 -.721E+02 0.111E+01 -.391E+01 0.405E+01 -.188E-03 0.294E-03 -.248E-03
-.858E+02 0.391E+02 0.126E+02 0.905E+02 -.423E+02 -.129E+02 -.473E+01 0.323E+01 0.298E+00 0.284E-03 0.849E-05 0.262E-04
-.616E+02 0.401E+02 -.543E+02 0.629E+02 -.437E+02 0.586E+02 -.135E+01 0.361E+01 -.430E+01 -.279E-03 -.232E-03 -.516E-03
0.749E+02 0.102E+03 -.838E+01 -.794E+02 -.108E+03 0.890E+01 0.446E+01 0.604E+01 -.516E+00 -.274E-03 0.103E-04 -.210E-03
-.601E+02 -.134E+02 0.734E+02 0.636E+02 0.139E+02 -.780E+02 -.345E+01 -.390E+00 0.459E+01 0.612E-03 0.373E-03 -.734E-04
-----------------------------------------------------------------------------------------------
-.433E+01 0.213E+02 0.185E+02 0.284E-13 0.174E-12 -.142E-13 0.438E+01 -.214E+02 -.185E+02 -.243E-01 0.126E-02 -.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27044 5.56811 0.25286 0.007368 0.054839 -0.018645
20.44968 6.48264 0.38216 -0.007313 -0.022184 0.007593
21.48654 5.77297 1.01146 -0.043762 -0.012291 -0.013803
20.99858 4.39143 1.31517 0.080020 0.005640 0.020712
22.72665 6.34592 1.28038 0.077040 -0.079727 0.060061
22.85062 7.67589 0.89379 0.040365 0.085111 -0.012297
21.81900 8.38940 0.28093 0.057792 0.057105 0.028513
20.58285 7.81585 39.99480 -0.109761 0.044943 -0.059322
22.29001 9.78576 0.05435 0.023637 0.038941 -0.017167
24.01780 8.58022 1.05770 0.017514 0.041004 0.015085
24.44659 11.03440 0.57953 -0.055187 -0.106598 -0.019050
23.89553 12.30800 0.35885 -0.019026 0.003468 0.023381
24.71449 13.43618 0.37035 0.013007 0.009073 0.023350
26.08512 13.32281 0.61207 -0.012383 -0.040608 -0.027164
26.62533 12.06188 0.87199 0.000284 0.015194 -0.003311
25.82194 10.92592 0.84120 0.015036 0.001320 0.017251
27.79000 14.63909 39.59394 -0.020809 -0.059402 -0.033864
27.52548 15.60208 38.61622 0.026943 -0.043828 0.016141
28.39745 15.74020 37.53348 -0.009101 0.023730 -0.003104
29.52585 14.92322 37.42605 -0.012637 0.016955 0.025206
29.81576 14.01076 38.44200 0.018229 -0.002550 0.028317
28.96076 13.87665 39.53900 -0.023672 0.036414 -0.029982
19.68493 4.35960 0.83097 0.017926 0.035750 -0.013203
23.62516 9.85803 0.55872 -0.005829 -0.005571 0.029329
26.85571 14.48537 0.62857 0.011839 0.028672 -0.009271
18.17489 5.78853 39.76084 -0.001451 -0.035223 0.017968
21.58891 3.47487 1.86648 -0.038800 0.001831 -0.032835
21.65388 10.69340 39.54129 -0.002496 -0.024906 -0.005412
25.10219 8.27507 1.53113 -0.012996 -0.011952 0.042863
23.53967 5.80098 1.76696 -0.061418 0.018771 -0.029978
19.77575 8.37273 39.51116 0.045810 -0.045197 0.039472
22.83401 12.41345 0.15825 -0.028516 0.035057 -0.009831
24.28597 14.42099 0.18728 -0.013956 0.050441 -0.012203
27.67894 11.95218 1.11474 0.067205 -0.003183 -0.011656
26.25780 9.95498 1.05120 0.043644 -0.005166 -0.011070
26.63687 16.22726 38.71098 -0.044507 -0.032647 -0.018125
28.18489 16.48424 36.76242 -0.012138 -0.018421 0.007349
30.71620 13.39458 38.38668 -0.012790 0.020781 -0.000231
29.20652 13.19086 0.34773 -0.007685 -0.043537 -0.005385
19.08354 3.54436 0.90077 -0.052674 -0.085703 0.002435
30.18007 14.99947 36.55732 0.045249 0.053652 -0.008117
-----------------------------------------------------------------------------------
total drift: 0.025266 -0.038989 0.000985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3331121792 eV
energy without entropy= -292.3451583568 energy(sigma->0) = -292.33712757
d Force = 0.8755013E-03[ 0.426E-05, 0.175E-02] d Energy = 0.9288870E-03-0.534E-04
d Force =-0.2798045E+01[-0.279E+01,-0.281E+01] d Ewald =-0.2798046E+01 0.851E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1145462E-02 (-0.2197964E-01)
number of electron 140.0000086 magnetization
augmentation part 5.9252662 magnetization
free energy = -0.292334253712E+03 energy without entropy= -0.292346358324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3108874E-03 (-0.4616594E-03)
number of electron 140.0000086 magnetization
augmentation part 5.9251053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
1.0628
free energy = -0.292334564600E+03 energy without entropy= -0.292346670234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.9954959E-05 (-0.1535925E-04)
number of electron 140.0000086 magnetization
augmentation part 5.9252580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
0.9857 2.0563
free energy = -0.292334554645E+03 energy without entropy= -0.292346657624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3686791E-04 (-0.5479627E-05)
number of electron 140.0000086 magnetization
augmentation part 5.9252427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
2.3016 0.9954 0.9954
free energy = -0.292334591512E+03 energy without entropy= -0.292346693953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4092632E-05 (-0.8196196E-06)
number of electron 140.0000086 magnetization
augmentation part 5.9252427 magnetization
free energy = -0.292334595605E+03 energy without entropy= -0.292346698883E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3762 2 -60.4678 3 -60.4604 4 -62.3661 5 -60.3465
6 -60.4563 7 -60.4744 8 -60.3668 9 -62.4018 10 -62.3828
11 -60.4165 12 -59.2034 13 -59.1438 14 -60.4884 15 -59.1640
16 -59.1694 17 -60.3871 18 -59.0009 19 -59.0271 20 -58.9241
21 -59.0385 22 -59.0451 23 -75.6215 24 -75.9008 25 -81.4967
26 -80.9748 27 -80.9613 28 -81.0679 29 -81.0598 30 -43.1922
31 -43.2025 32 -42.3090 33 -42.4254 34 -42.5552 35 -42.2770
36 -42.3323 37 -42.2567 38 -42.2762 39 -42.4846 40 -45.4879
41 -42.2123
E-fermi : -5.7407 XC(G=0): -0.1215 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4608 2.00000
2 -27.3696 2.00000
3 -27.0018 2.00000
4 -26.8962 2.00000
5 -26.8954 2.00000
6 -24.7622 2.00000
7 -24.5502 2.00000
8 -22.8799 2.00000
9 -21.7689 2.00000
10 -21.3785 2.00000
11 -20.7071 2.00000
12 -20.1353 2.00000
13 -19.2564 2.00000
14 -18.9351 2.00000
15 -18.6904 2.00000
16 -18.4976 2.00000
17 -17.6587 2.00000
18 -17.6269 2.00000
19 -16.8189 2.00000
20 -16.0869 2.00000
21 -15.9746 2.00000
22 -15.3538 2.00000
23 -15.2816 2.00000
24 -15.0755 2.00000
25 -14.9641 2.00000
26 -14.4158 2.00000
27 -13.7795 2.00000
28 -13.6376 2.00000
29 -13.3041 2.00000
30 -12.9225 2.00000
31 -12.5199 2.00000
32 -12.3811 2.00000
33 -12.2094 2.00000
34 -11.9861 2.00000
35 -11.9208 2.00000
36 -11.8757 2.00000
37 -11.8335 2.00000
38 -11.5093 2.00000
39 -11.3857 2.00000
40 -11.2028 2.00000
41 -11.1897 2.00000
42 -11.0597 2.00000
43 -10.9513 2.00000
44 -10.7963 2.00000
45 -10.6901 2.00000
46 -10.5378 2.00000
47 -10.4943 2.00000
48 -10.3767 2.00000
49 -10.3486 2.00000
50 -10.2125 2.00000
51 -10.1418 2.00000
52 -9.8795 2.00000
53 -9.4529 2.00000
54 -9.1174 2.00000
55 -9.0458 2.00000
56 -8.8009 2.00000
57 -8.5286 2.00000
58 -8.0707 2.00000
59 -7.8712 2.00000
60 -7.7769 2.00000
61 -7.6328 2.00000
62 -7.4003 2.00000
63 -7.2372 2.00000
64 -7.1165 2.00000
65 -6.7596 2.00000
66 -6.7250 2.00000
67 -6.6491 2.00000
68 -6.5294 2.00000
69 -6.2664 2.00128
70 -5.9085 1.99872
71 -4.2864 -0.00000
72 -3.2764 -0.00000
73 -2.9725 -0.00000
74 -1.7184 -0.00000
75 -1.5560 -0.00000
76 -1.3207 -0.00000
77 -1.2996 -0.00000
78 -0.8114 -0.00000
79 -0.5791 -0.00000
80 -0.4467 -0.00000
81 -0.2308 0.00000
82 -0.1798 0.00000
83 -0.1414 0.00000
84 -0.1131 0.00000
85 -0.0507 0.00000
86 -0.0391 0.00000
87 0.0117 0.00000
88 0.0425 0.00000
89 0.0739 0.00000
90 0.0919 0.00000
91 0.1035 0.00000
92 0.1157 0.00000
93 0.1181 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.004 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.004 8.953 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.004 -0.010 -19.662 0.005 0.019
-0.000 -0.000 -0.004 8.953 0.010 0.005 -19.677 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
9.004 -4.289 -0.072 -0.192 -0.565 -0.012 -0.044 -0.127
-4.289 2.197 0.097 0.110 0.373 0.009 0.027 0.081
-0.072 0.097 1.584 -0.159 0.011 0.147 -0.029 -0.010
-0.192 0.110 -0.159 1.283 0.294 -0.029 0.103 0.050
-0.565 0.373 0.011 0.294 1.902 -0.010 0.050 0.197
-0.012 0.009 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.044 0.027 -0.029 0.103 0.050 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10314.12788 11850.85193 45.12242 4742.60237 -3429.96293 727.91711
Hartree 11231.14604 12860.90276 3052.36168 4597.08497 -2573.07606 282.87318
E(xc) -555.22739 -556.08081 -564.46051 -0.55551 -3.97867 2.38319
Local -23045.05320-26249.80774 -4750.13396 -9377.97598 5930.22032 -967.11133
n-local -261.43401 -259.51457 -246.54695 4.06761 6.67369 -7.57110
augment 27.54950 29.41939 27.22717 1.77101 0.40223 0.13092
Kinetic 2280.99631 2315.63183 2427.47201 32.64442 69.13646 -38.38995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4950105 -7.1973461 -7.5582893 -0.3611088 -0.5849498 0.2320214
in kB -0.1625962 -0.1801785 -0.1892144 -0.0090400 -0.0146436 0.0058084
external PRESSURE = -0.1773297 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.434E+02 0.284E+02 -.109E+03 -.399E+02 -.286E+02 -.255E+01 -.353E+01 0.253E+00 -.141E-02 0.182E-02 -.880E-03
0.121E+03 -.157E+01 0.503E+02 -.122E+03 0.253E+01 -.508E+02 0.300E+00 -.966E+00 0.463E+00 -.882E-03 0.159E-02 -.872E-04
-.421E+02 0.111E+03 -.493E+02 0.431E+02 -.111E+03 0.497E+02 -.103E+01 -.150E-01 -.369E+00 0.602E-03 0.571E-03 0.182E-03
0.570E+01 0.118E+03 -.372E+02 -.310E+01 -.115E+03 0.369E+02 -.257E+01 -.349E+01 0.276E+00 0.151E-02 -.214E-03 -.140E-03
-.144E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.242E+01 0.172E+01 -.145E+01 0.151E-02 0.265E-03 0.825E-03
-.526E+02 0.101E+03 -.469E+02 0.528E+02 -.102E+03 0.473E+02 -.217E+00 0.116E+01 -.421E+00 0.187E-02 0.265E-02 0.967E-03
0.116E+03 -.173E+02 0.552E+02 -.117E+03 0.172E+02 -.556E+02 0.120E+01 0.129E+00 0.421E+00 0.316E-03 0.363E-02 0.754E-04
0.207E+03 -.769E+02 0.107E+03 -.209E+03 0.785E+02 -.108E+03 0.244E+01 -.162E+01 0.143E+01 -.195E-02 0.256E-02 -.277E-03
0.955E+02 -.936E+01 0.421E+02 -.975E+02 0.548E+01 -.418E+02 0.200E+01 0.391E+01 -.240E+00 0.155E-03 0.821E-03 0.168E-03
-.373E+02 0.826E+02 -.426E+02 0.342E+02 -.857E+02 0.425E+02 0.306E+01 0.316E+01 0.102E+00 -.131E-02 0.175E-02 0.116E-02
-.174E+02 -.454E+02 -.983E+01 0.212E+02 0.509E+02 0.985E+01 -.390E+01 -.556E+01 -.337E-01 -.177E-02 -.185E-02 0.560E-03
0.159E+03 -.149E+03 0.155E+02 -.161E+03 0.150E+03 -.158E+02 0.256E+01 -.125E+01 0.369E+00 -.210E-02 0.375E-05 0.781E-03
0.135E+03 -.209E+03 0.833E+01 -.135E+03 0.210E+03 -.880E+01 0.704E+00 -.143E+01 0.490E+00 -.790E-03 0.500E-03 -.579E-03
0.155E+01 -.594E+02 -.610E+02 -.525E+01 0.539E+02 0.605E+02 0.369E+01 0.542E+01 0.469E+00 -.758E-03 -.485E-03 -.141E-02
-.194E+03 0.479E+02 -.889E+02 0.195E+03 -.482E+02 0.895E+02 -.134E+01 0.294E+00 -.614E+00 -.502E-03 -.468E-03 -.242E-02
-.167E+03 0.922E+02 -.518E+02 0.169E+03 -.944E+02 0.523E+02 -.200E+01 0.220E+01 -.435E+00 -.502E-03 -.111E-02 -.116E-02
-.817E+02 -.106E+03 0.171E+01 0.859E+02 0.107E+03 -.712E+01 -.427E+01 -.631E+00 0.538E+01 -.183E-02 -.219E-02 -.207E-02
0.696E+02 -.214E+03 0.748E+02 -.708E+02 0.215E+03 -.752E+02 0.118E+01 -.976E+00 0.371E+00 -.249E-02 -.299E-02 -.173E-02
-.217E+02 -.184E+03 0.183E+03 0.219E+02 0.184E+03 -.184E+03 -.146E+00 -.682E+00 0.888E+00 -.118E-02 -.125E-03 -.160E-04
-.172E+03 -.572E+02 0.190E+03 0.172E+03 0.572E+02 -.191E+03 -.620E+00 -.350E-01 0.977E+00 0.114E-02 0.144E-02 0.161E-02
-.237E+03 0.620E+02 0.565E+02 0.238E+03 -.624E+02 -.570E+02 -.964E+00 0.399E+00 0.457E+00 0.830E-04 0.176E-03 0.955E-03
-.191E+03 0.587E+02 -.732E+02 0.191E+03 -.595E+02 0.740E+02 -.896E+00 0.743E+00 -.806E+00 -.178E-02 -.171E-02 -.211E-02
0.211E+03 0.291E+03 -.202E+02 -.212E+03 -.292E+03 0.201E+02 0.131E+01 0.196E+01 0.808E-01 0.657E-04 0.304E-03 -.158E-02
-.279E+02 -.526E+02 -.137E+01 0.291E+02 0.544E+02 0.116E+01 -.118E+01 -.185E+01 0.230E+00 -.195E-02 -.668E-03 0.187E-02
-.247E+02 -.302E+03 -.251E+03 0.190E+02 0.333E+03 0.280E+03 0.573E+01 -.311E+02 -.295E+02 0.205E-02 -.958E-03 -.985E-03
0.471E+03 0.635E+01 0.177E+03 -.521E+03 0.453E+01 -.200E+03 0.503E+02 -.109E+02 0.229E+02 -.253E-03 0.127E-02 0.149E-02
-.153E+03 0.430E+03 -.210E+03 0.180E+03 -.472E+03 0.235E+03 -.278E+02 0.417E+02 -.255E+02 0.117E-02 -.254E-03 -.303E-02
0.346E+03 -.306E+03 0.230E+03 -.376E+03 0.347E+03 -.254E+03 0.300E+02 -.407E+02 0.238E+02 0.163E-02 -.252E-02 -.225E-02
-.403E+03 0.226E+03 -.221E+03 0.452E+03 -.241E+03 0.243E+03 -.489E+02 0.152E+02 -.218E+02 -.622E-02 0.248E-02 0.707E-02
-.682E+02 0.615E+02 -.456E+02 0.726E+02 -.644E+02 0.483E+02 -.440E+01 0.294E+01 -.263E+01 -.668E-05 0.169E-03 -.729E-04
0.822E+02 -.421E+02 0.452E+02 -.866E+02 0.451E+02 -.478E+02 0.435E+01 -.301E+01 0.261E+01 -.139E-03 0.281E-03 0.733E-04
0.786E+02 -.548E+02 0.112E+02 -.845E+02 0.554E+02 -.124E+02 0.588E+01 -.522E+00 0.116E+01 -.382E-03 -.727E-04 0.118E-03
0.529E+02 -.893E+02 0.987E+01 -.552E+02 0.946E+02 -.108E+02 0.227E+01 -.525E+01 0.975E+00 -.183E-03 -.725E-05 -.127E-03
-.885E+02 0.238E+02 -.369E+02 0.942E+02 -.244E+02 0.382E+02 -.563E+01 0.609E+00 -.132E+01 -.293E-04 -.179E-03 -.456E-03
-.737E+02 0.544E+02 -.193E+02 0.761E+02 -.599E+02 0.205E+02 -.236E+01 0.543E+01 -.122E+01 -.208E-03 -.313E-04 -.293E-03
0.552E+02 -.775E+02 0.121E+02 -.599E+02 0.808E+02 -.116E+02 0.469E+01 -.330E+01 -.511E+00 -.327E-03 -.376E-03 -.309E-03
0.615E+01 -.677E+02 0.680E+02 -.726E+01 0.716E+02 -.720E+02 0.110E+01 -.391E+01 0.405E+01 -.107E-03 0.122E-03 -.115E-03
-.858E+02 0.390E+02 0.126E+02 0.905E+02 -.422E+02 -.129E+02 -.473E+01 0.322E+01 0.299E+00 0.102E-03 0.474E-04 0.664E-04
-.616E+02 0.402E+02 -.542E+02 0.629E+02 -.439E+02 0.585E+02 -.135E+01 0.361E+01 -.429E+01 -.250E-03 -.229E-03 -.477E-03
0.749E+02 0.102E+03 -.837E+01 -.794E+02 -.108E+03 0.889E+01 0.445E+01 0.603E+01 -.515E+00 -.370E-03 -.324E-03 -.697E-04
-.602E+02 -.136E+02 0.732E+02 0.637E+02 0.140E+02 -.778E+02 -.345E+01 -.401E+00 0.457E+01 0.413E-03 0.299E-03 0.166E-04
-----------------------------------------------------------------------------------------------
-.445E+01 0.211E+02 0.187E+02 0.433E-12 -.220E-12 0.284E-12 0.450E+01 -.212E+02 -.187E+02 -.171E-01 0.598E-02 -.465E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27071 5.56891 0.25270 0.045073 0.015575 0.011585
20.44997 6.48364 0.38238 -0.016885 -0.002778 -0.005993
21.48672 5.77370 1.01124 -0.003415 -0.002600 -0.001664
20.99956 4.39208 1.31467 0.029957 0.007094 0.000026
22.72776 6.34593 1.28104 0.015873 -0.036602 0.021210
22.85111 7.67663 0.89402 0.025061 0.039195 -0.000215
21.81970 8.39032 0.28131 0.011715 0.023025 0.014327
20.58236 7.81740 39.99456 -0.039861 0.009072 -0.020348
22.29061 9.78564 0.05404 0.034843 0.025456 -0.000086
24.01732 8.58048 1.05897 0.033284 0.037747 0.020783
24.44639 11.03378 0.58024 -0.040445 -0.068962 -0.019832
23.89519 12.30813 0.35960 0.017331 -0.021689 0.032869
24.71457 13.43648 0.37028 -0.007495 -0.001103 0.020971
26.08494 13.32269 0.61205 -0.007875 -0.024001 -0.026809
26.62490 12.06184 0.87106 0.017555 0.004126 0.001694
25.82240 10.92542 0.84103 -0.019432 0.009023 0.009627
27.78932 14.63767 39.59360 -0.024978 -0.050336 -0.029993
27.52389 15.59990 38.61613 0.012430 -0.013200 -0.015290
28.39599 15.74000 37.53364 0.023831 0.002183 -0.000397
29.52608 14.92427 37.42703 -0.005367 0.022509 0.008951
29.81590 14.01051 38.44247 0.018467 0.023306 0.000251
28.95980 13.87594 39.53817 0.002216 0.002567 -0.015051
19.68539 4.35949 0.83028 0.024543 0.049509 -0.014013
23.62506 9.85785 0.55976 0.006318 0.010467 0.026230
26.85727 14.48484 0.62959 -0.017772 0.006388 -0.003828
18.17520 5.78798 39.76174 -0.044651 -0.012844 -0.007080
21.58893 3.47509 1.86533 -0.010913 -0.015358 -0.015091
21.65476 10.69253 39.54040 -0.017847 0.006534 -0.021677
25.10099 8.27474 1.53386 -0.008410 -0.003993 0.043384
23.54009 5.80134 1.76693 -0.039019 0.003288 -0.015584
19.77625 8.37421 39.51175 0.019473 -0.028721 0.023156
22.83383 12.41243 0.16025 -0.043864 0.043317 -0.015680
24.28546 14.42074 0.18574 -0.011268 0.052721 -0.007979
27.67907 11.95305 1.11199 0.064606 -0.006743 -0.008117
26.25731 9.95431 1.05092 0.053956 -0.010971 -0.009571
26.63393 16.22420 38.70840 -0.034463 -0.041173 -0.007959
28.18502 16.48506 36.76311 -0.019568 -0.020913 0.009308
30.71785 13.39638 38.38711 -0.019906 0.017479 0.003723
29.20499 13.18794 0.34553 -0.009759 -0.032822 -0.006163
19.08336 3.54405 0.90015 -0.036084 -0.066575 0.001306
30.18241 15.00273 36.55875 0.022744 0.050804 0.019020
-----------------------------------------------------------------------------------
total drift: 0.029383 -0.032467 -0.000698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3345956051 eV
energy without entropy= -292.3466988830 energy(sigma->0) = -292.33863003
d Force = 0.1460615E-02[ 0.105E-02, 0.187E-02] d Energy = 0.1483426E-02-0.228E-04
d Force =-0.1821320E+01[-0.182E+01,-0.183E+01] d Ewald =-0.1821320E+01-0.516E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001483 1 .order -0.001461 -0.001873 -0.001048
(g-gl).g = 0.753E-02 g.g = 0.752E-02 gl.gl = 0.740E-02
g(Force) = 0.752E-02 g(Stress)= 0.000E+00 ortho = 0.113E-04
gamma = 1.01862
trial = 0.24871
opt step = 0.56434 (harmonic = 0.56434) maximal distance =0.00741665
next E = -292.335238 (d E = -0.00213)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1500770E-03 (-0.3539967E-01)
number of electron 140.0000077 magnetization
augmentation part 5.9256448 magnetization
free energy = -0.292334741589E+03 energy without entropy= -0.292346926825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.4989641E-03 (-0.7427780E-03)
number of electron 140.0000077 magnetization
augmentation part 5.9254629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
1.0615
free energy = -0.292335240553E+03 energy without entropy= -0.292347428135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.1994965E-04 (-0.2473243E-04)
number of electron 140.0000077 magnetization
augmentation part 5.9256498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
0.9861 2.0573
free energy = -0.292335220604E+03 energy without entropy= -0.292347405203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5331454E-04 (-0.9008662E-05)
number of electron 140.0000077 magnetization
augmentation part 5.9256288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.2983 0.9935 0.9935
free energy = -0.292335273918E+03 energy without entropy= -0.292347458406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.5350888E-05 (-0.1357875E-05)
number of electron 140.0000077 magnetization
augmentation part 5.9256288 magnetization
free energy = -0.292335279269E+03 energy without entropy= -0.292347465321E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3738 2 -60.4711 3 -60.4633 4 -62.3629 5 -60.3492
6 -60.4571 7 -60.4754 8 -60.3700 9 -62.4029 10 -62.3821
11 -60.4179 12 -59.2056 13 -59.1474 14 -60.4887 15 -59.1650
16 -59.1716 17 -60.3845 18 -59.0000 19 -59.0263 20 -58.9247
21 -59.0377 22 -59.0432 23 -75.6097 24 -75.9037 25 -81.4949
26 -80.9768 27 -80.9610 28 -81.0726 29 -81.0592 30 -43.2069
31 -43.2196 32 -42.3163 33 -42.4281 34 -42.5544 35 -42.2822
36 -42.3271 37 -42.2570 38 -42.2761 39 -42.4797 40 -45.4744
41 -42.1994
E-fermi : -5.7454 XC(G=0): -0.1222 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4673 2.00000
2 -27.3736 2.00000
3 -27.0071 2.00000
4 -26.9048 2.00000
5 -26.8956 2.00000
6 -24.7704 2.00000
7 -24.5394 2.00000
8 -22.8759 2.00000
9 -21.7686 2.00000
10 -21.3772 2.00000
11 -20.7089 2.00000
12 -20.1344 2.00000
13 -19.2549 2.00000
14 -18.9356 2.00000
15 -18.6901 2.00000
16 -18.4950 2.00000
17 -17.6587 2.00000
18 -17.6262 2.00000
19 -16.8172 2.00000
20 -16.0835 2.00000
21 -15.9732 2.00000
22 -15.3531 2.00000
23 -15.2837 2.00000
24 -15.0744 2.00000
25 -14.9639 2.00000
26 -14.4141 2.00000
27 -13.7826 2.00000
28 -13.6381 2.00000
29 -13.3031 2.00000
30 -12.9257 2.00000
31 -12.5242 2.00000
32 -12.3762 2.00000
33 -12.2077 2.00000
34 -11.9868 2.00000
35 -11.9302 2.00000
36 -11.8781 2.00000
37 -11.8273 2.00000
38 -11.5073 2.00000
39 -11.3874 2.00000
40 -11.2018 2.00000
41 -11.1920 2.00000
42 -11.0608 2.00000
43 -10.9541 2.00000
44 -10.7971 2.00000
45 -10.6886 2.00000
46 -10.5404 2.00000
47 -10.4982 2.00000
48 -10.3802 2.00000
49 -10.3492 2.00000
50 -10.2118 2.00000
51 -10.1412 2.00000
52 -9.8908 2.00000
53 -9.4526 2.00000
54 -9.1150 2.00000
55 -9.0402 2.00000
56 -8.7996 2.00000
57 -8.5266 2.00000
58 -8.0739 2.00000
59 -7.8713 2.00000
60 -7.7749 2.00000
61 -7.6293 2.00000
62 -7.4042 2.00000
63 -7.2394 2.00000
64 -7.1149 2.00000
65 -6.7582 2.00000
66 -6.7255 2.00000
67 -6.6503 2.00000
68 -6.5298 2.00000
69 -6.2640 2.00151
70 -5.9131 1.99849
71 -4.2866 -0.00000
72 -3.2826 -0.00000
73 -2.9714 -0.00000
74 -1.7195 -0.00000
75 -1.5587 -0.00000
76 -1.3200 -0.00000
77 -1.2978 -0.00000
78 -0.8102 -0.00000
79 -0.5786 -0.00000
80 -0.4451 -0.00000
81 -0.2313 0.00000
82 -0.1790 0.00000
83 -0.1400 0.00000
84 -0.1086 0.00000
85 -0.0483 0.00000
86 -0.0419 0.00000
87 0.0112 0.00000
88 0.0433 0.00000
89 0.0740 0.00000
90 0.0914 0.00000
91 0.1035 0.00000
92 0.1150 0.00000
93 0.1171 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.676 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.688
total augmentation occupancy for first ion, spin component: 1
9.012 -4.294 -0.071 -0.195 -0.571 -0.012 -0.044 -0.128
-4.294 2.200 0.097 0.112 0.377 0.009 0.028 0.081
-0.071 0.097 1.583 -0.158 0.011 0.147 -0.029 -0.010
-0.195 0.112 -0.158 1.283 0.294 -0.029 0.103 0.050
-0.571 0.377 0.011 0.294 1.904 -0.010 0.050 0.197
-0.012 0.009 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.044 0.028 -0.029 0.103 0.050 -0.004 0.010 0.008
-0.128 0.081 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10315.33636 11850.79231 46.27073 4743.84398 -3431.38188 728.73311
Hartree 11231.87114 12861.11263 3053.64816 4598.10367 -2573.85866 283.54835
E(xc) -555.22996 -556.08714 -564.46669 -0.55293 -3.98154 2.38284
Local -23046.90558-26250.01851 -4752.55091 -9380.24161 5932.30940 -968.57780
n-local -261.44811 -259.51290 -246.54152 4.07437 6.67770 -7.58176
augment 27.55390 29.42531 27.22590 1.76734 0.40324 0.13189
Kinetic 2280.99862 2315.66335 2427.49747 32.56034 69.20172 -38.35280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4237744 -7.2250955 -7.5170030 -0.4448387 -0.6300271 0.2838406
in kB -0.1608129 -0.1808732 -0.1881808 -0.0111361 -0.0157721 0.0071057
external PRESSURE = -0.1766223 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.432E+02 0.283E+02 -.109E+03 -.397E+02 -.285E+02 -.256E+01 -.354E+01 0.251E+00 -.147E-02 0.265E-02 -.113E-02
0.121E+03 -.172E+01 0.502E+02 -.122E+03 0.270E+01 -.507E+02 0.293E+00 -.965E+00 0.454E+00 -.833E-03 0.229E-02 -.132E-03
-.421E+02 0.111E+03 -.492E+02 0.432E+02 -.111E+03 0.496E+02 -.102E+01 -.206E-01 -.358E+00 0.109E-02 0.821E-03 0.302E-03
0.568E+01 0.118E+03 -.370E+02 -.314E+01 -.114E+03 0.367E+02 -.258E+01 -.350E+01 0.274E+00 0.240E-02 -.149E-03 -.658E-04
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.246E+01 0.174E+01 -.147E+01 0.220E-02 0.344E-03 0.116E-02
-.523E+02 0.101E+03 -.468E+02 0.525E+02 -.102E+03 0.472E+02 -.225E+00 0.115E+01 -.410E+00 0.259E-02 0.349E-02 0.125E-02
0.116E+03 -.169E+02 0.551E+02 -.117E+03 0.167E+02 -.555E+02 0.119E+01 0.114E+00 0.408E+00 0.517E-03 0.487E-02 -.574E-04
0.207E+03 -.768E+02 0.107E+03 -.209E+03 0.784E+02 -.108E+03 0.248E+01 -.164E+01 0.145E+01 -.230E-02 0.355E-02 -.481E-03
0.953E+02 -.944E+01 0.423E+02 -.972E+02 0.554E+01 -.420E+02 0.200E+01 0.391E+01 -.233E+00 0.292E-03 0.113E-02 0.403E-04
-.375E+02 0.824E+02 -.427E+02 0.345E+02 -.855E+02 0.426E+02 0.306E+01 0.316E+01 0.106E+00 -.161E-02 0.231E-02 0.149E-02
-.175E+02 -.457E+02 -.997E+01 0.214E+02 0.512E+02 0.998E+01 -.390E+01 -.555E+01 -.331E-01 -.245E-02 -.264E-02 0.635E-03
0.158E+03 -.149E+03 0.153E+02 -.161E+03 0.150E+03 -.156E+02 0.257E+01 -.127E+01 0.375E+00 -.286E-02 -.253E-03 0.876E-03
0.135E+03 -.209E+03 0.836E+01 -.135E+03 0.210E+03 -.883E+01 0.691E+00 -.144E+01 0.485E+00 -.113E-02 0.387E-03 -.720E-03
0.173E+01 -.597E+02 -.610E+02 -.542E+01 0.543E+02 0.605E+02 0.369E+01 0.541E+01 0.471E+00 -.109E-02 -.880E-03 -.166E-02
-.193E+03 0.480E+02 -.887E+02 0.195E+03 -.483E+02 0.893E+02 -.133E+01 0.288E+00 -.610E+00 -.752E-03 -.770E-03 -.295E-02
-.167E+03 0.923E+02 -.517E+02 0.169E+03 -.945E+02 0.521E+02 -.202E+01 0.220E+01 -.432E+00 -.761E-03 -.161E-02 -.143E-02
-.816E+02 -.106E+03 0.209E+01 0.858E+02 0.107E+03 -.750E+01 -.426E+01 -.618E+00 0.538E+01 -.249E-02 -.299E-02 -.235E-02
0.698E+02 -.214E+03 0.750E+02 -.710E+02 0.215E+03 -.754E+02 0.117E+01 -.956E+00 0.335E+00 -.326E-02 -.399E-02 -.207E-02
-.216E+02 -.184E+03 0.183E+03 0.218E+02 0.184E+03 -.184E+03 -.112E+00 -.692E+00 0.890E+00 -.164E-02 -.309E-03 -.545E-04
-.172E+03 -.575E+02 0.189E+03 0.172E+03 0.576E+02 -.190E+03 -.614E+00 -.405E-01 0.954E+00 0.131E-02 0.163E-02 0.200E-02
-.238E+03 0.620E+02 0.566E+02 0.238E+03 -.624E+02 -.571E+02 -.961E+00 0.426E+00 0.440E+00 -.183E-04 -.572E-05 0.128E-02
-.191E+03 0.588E+02 -.730E+02 0.192E+03 -.596E+02 0.738E+02 -.878E+00 0.712E+00 -.805E+00 -.243E-02 -.237E-02 -.246E-02
0.211E+03 0.291E+03 -.200E+02 -.212E+03 -.293E+03 0.199E+02 0.129E+01 0.197E+01 0.102E+00 0.629E-03 0.567E-03 -.190E-02
-.279E+02 -.527E+02 -.167E+01 0.291E+02 0.546E+02 0.148E+01 -.115E+01 -.184E+01 0.205E+00 -.261E-02 -.103E-02 0.224E-02
-.250E+02 -.302E+03 -.251E+03 0.193E+02 0.333E+03 0.281E+03 0.562E+01 -.310E+02 -.297E+02 0.245E-02 -.162E-02 -.870E-03
0.471E+03 0.651E+01 0.177E+03 -.522E+03 0.430E+01 -.200E+03 0.504E+02 -.108E+02 0.228E+02 0.223E-04 0.221E-02 0.183E-02
-.153E+03 0.430E+03 -.210E+03 0.180E+03 -.472E+03 0.235E+03 -.278E+02 0.418E+02 -.255E+02 0.225E-02 -.236E-03 -.366E-02
0.346E+03 -.306E+03 0.231E+03 -.376E+03 0.347E+03 -.255E+03 0.300E+02 -.407E+02 0.239E+02 0.210E-02 -.328E-02 -.325E-02
-.403E+03 0.226E+03 -.222E+03 0.452E+03 -.241E+03 0.244E+03 -.488E+02 0.153E+02 -.219E+02 -.808E-02 0.309E-02 0.922E-02
-.682E+02 0.616E+02 -.456E+02 0.726E+02 -.645E+02 0.483E+02 -.441E+01 0.295E+01 -.263E+01 0.453E-04 0.211E-03 -.618E-04
0.823E+02 -.421E+02 0.452E+02 -.867E+02 0.452E+02 -.478E+02 0.437E+01 -.303E+01 0.262E+01 -.122E-03 0.440E-03 0.580E-04
0.787E+02 -.548E+02 0.111E+02 -.846E+02 0.554E+02 -.123E+02 0.590E+01 -.514E+00 0.116E+01 -.531E-03 -.160E-03 0.104E-03
0.529E+02 -.893E+02 0.999E+01 -.552E+02 0.946E+02 -.110E+02 0.227E+01 -.525E+01 0.986E+00 -.279E-03 -.790E-04 -.150E-03
-.885E+02 0.238E+02 -.368E+02 0.942E+02 -.245E+02 0.381E+02 -.564E+01 0.602E+00 -.131E+01 -.818E-04 -.278E-03 -.529E-03
-.736E+02 0.545E+02 -.193E+02 0.761E+02 -.600E+02 0.205E+02 -.235E+01 0.544E+01 -.122E+01 -.302E-03 -.876E-04 -.349E-03
0.553E+02 -.774E+02 0.123E+02 -.600E+02 0.806E+02 -.118E+02 0.469E+01 -.329E+01 -.490E+00 -.450E-03 -.502E-03 -.368E-03
0.605E+01 -.678E+02 0.679E+02 -.716E+01 0.717E+02 -.719E+02 0.108E+01 -.392E+01 0.404E+01 -.170E-03 0.143E-03 -.188E-03
-.859E+02 0.388E+02 0.126E+02 0.906E+02 -.420E+02 -.128E+02 -.474E+01 0.320E+01 0.300E+00 0.126E-03 -.116E-04 0.967E-04
-.616E+02 0.404E+02 -.540E+02 0.629E+02 -.440E+02 0.583E+02 -.134E+01 0.363E+01 -.427E+01 -.349E-03 -.346E-03 -.532E-03
0.748E+02 0.102E+03 -.836E+01 -.793E+02 -.108E+03 0.888E+01 0.445E+01 0.601E+01 -.514E+00 -.391E-03 -.408E-03 -.629E-04
-.602E+02 -.138E+02 0.730E+02 0.637E+02 0.142E+02 -.775E+02 -.344E+01 -.414E+00 0.455E+01 0.504E-03 0.330E-03 -.258E-04
-----------------------------------------------------------------------------------------------
-.460E+01 0.209E+02 0.189E+02 0.355E-13 0.711E-13 -.284E-13 0.465E+01 -.210E+02 -.189E+02 -.199E-01 0.646E-02 -.492E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27105 5.56992 0.25250 0.092128 -0.034948 0.049304
20.45033 6.48491 0.38265 -0.032397 0.021557 -0.023755
21.48696 5.77462 1.01096 0.044861 0.005881 0.015601
21.00081 4.39290 1.31404 -0.033559 0.006462 -0.025269
22.72918 6.34595 1.28188 -0.058952 0.016213 -0.027107
22.85173 7.67757 0.89431 0.005879 -0.018899 0.016148
21.82060 8.39149 0.28181 -0.048897 -0.019670 -0.003342
20.58175 7.81937 39.99426 0.047508 -0.035272 0.029224
22.29137 9.78549 0.05366 0.048882 0.008607 0.020777
24.01670 8.58081 1.06058 0.052789 0.034770 0.026385
24.44613 11.03299 0.58113 -0.021681 -0.022075 -0.020320
23.89475 12.30829 0.36056 0.062037 -0.054553 0.043524
24.71467 13.43687 0.37018 -0.032890 -0.015418 0.018325
26.08470 13.32254 0.61203 -0.001856 -0.002660 -0.026336
26.62436 12.06179 0.86987 0.040785 -0.009888 0.009587
25.82299 10.92479 0.84082 -0.061349 0.017167 0.000931
27.78845 14.63587 39.59316 -0.028928 -0.037429 -0.027618
27.52187 15.59713 38.61600 -0.005608 0.026719 -0.055675
28.39413 15.73975 37.53384 0.065643 -0.026036 0.004462
29.52637 14.92560 37.42828 0.005747 0.029253 -0.012261
29.81607 14.01018 38.44305 0.018166 0.057822 -0.036437
28.95858 13.87504 39.53711 0.034974 -0.039953 0.003646
19.68598 4.35934 0.82940 0.033685 0.068079 -0.015183
23.62492 9.85762 0.56107 0.021977 0.031541 0.022618
26.85925 14.48417 0.63087 -0.056307 -0.020513 0.003205
18.17559 5.78728 39.76288 -0.099019 0.015288 -0.038535
21.58895 3.47537 1.86386 0.024186 -0.036156 0.006847
21.65588 10.69143 39.53927 -0.036131 0.045461 -0.041546
25.09947 8.27433 1.53732 -0.002172 0.006159 0.043408
23.54063 5.80179 1.76689 -0.010328 -0.016222 0.002708
19.77689 8.37609 39.51250 -0.014147 -0.007408 0.002305
22.83359 12.41114 0.16279 -0.063272 0.054326 -0.023223
24.28481 14.42043 0.18379 -0.007734 0.056148 -0.002640
27.67923 11.95415 1.10851 0.061435 -0.010885 -0.003657
26.25669 9.95346 1.05056 0.067323 -0.018060 -0.007702
26.63020 16.22031 38.70512 -0.021172 -0.051473 0.004933
28.18518 16.48609 36.76397 -0.028760 -0.023964 0.011996
30.71995 13.39867 38.38764 -0.029149 0.013892 0.008664
29.20305 13.18423 0.34275 -0.012202 -0.018631 -0.007319
19.08314 3.54366 0.89937 -0.015378 -0.042570 -0.000113
30.18537 15.00688 36.56055 -0.006119 0.047342 0.053440
-----------------------------------------------------------------------------------
total drift: 0.028726 -0.040163 0.000483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3352792693 eV
energy without entropy= -292.3474653212 energy(sigma->0) = -292.33934129
d Force = 0.6549905E-03[-0.197E-04, 0.133E-02] d Energy = 0.6836642E-03-0.287E-04
d Force =-0.2297363E+01[-0.229E+01,-0.231E+01] d Ewald =-0.2297363E+01-0.747E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.8850626E-03 (-0.3413986E-01)
number of electron 140.0000069 magnetization
augmentation part 5.9239704 magnetization
free energy = -0.292336158981E+03 energy without entropy= -0.292348414729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.5180804E-03 (-0.7499216E-03)
number of electron 140.0000070 magnetization
augmentation part 5.9239529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
1.0384
free energy = -0.292336677061E+03 energy without entropy= -0.292348937335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3707106E-04 (-0.2049607E-04)
number of electron 140.0000069 magnetization
augmentation part 5.9240610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
0.9846 2.0651
free energy = -0.292336639990E+03 energy without entropy= -0.292348898492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4950354E-04 (-0.1032617E-04)
number of electron 140.0000069 magnetization
augmentation part 5.9239852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.2746 1.0076 1.0076
free energy = -0.292336689494E+03 energy without entropy= -0.292348951091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5918532E-05 (-0.1669287E-05)
number of electron 140.0000069 magnetization
augmentation part 5.9239852 magnetization
free energy = -0.292336695412E+03 energy without entropy= -0.292348958940E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3716 2 -60.4755 3 -60.4663 4 -62.3647 5 -60.3508
6 -60.4587 7 -60.4771 8 -60.3723 9 -62.4054 10 -62.3872
11 -60.4198 12 -59.2082 13 -59.1506 14 -60.4890 15 -59.1665
16 -59.1753 17 -60.3839 18 -59.0001 19 -59.0254 20 -58.9242
21 -59.0374 22 -59.0429 23 -75.6190 24 -75.9150 25 -81.4951
26 -80.9605 27 -80.9599 28 -81.0699 29 -81.0660 30 -43.2101
31 -43.2224 32 -42.3016 33 -42.4244 34 -42.5537 35 -42.2766
36 -42.3272 37 -42.2539 38 -42.2773 39 -42.4815 40 -45.4552
41 -42.1959
E-fermi : -5.7505 XC(G=0): -0.1223 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4699 2.00000
2 -27.3585 2.00000
3 -27.0067 2.00000
4 -26.8976 2.00000
5 -26.8815 2.00000
6 -24.7831 2.00000
7 -24.5394 2.00000
8 -22.8783 2.00000
9 -21.7694 2.00000
10 -21.3772 2.00000
11 -20.7102 2.00000
12 -20.1393 2.00000
13 -19.2564 2.00000
14 -18.9336 2.00000
15 -18.6895 2.00000
16 -18.4960 2.00000
17 -17.6643 2.00000
18 -17.6271 2.00000
19 -16.8269 2.00000
20 -16.0846 2.00000
21 -15.9785 2.00000
22 -15.3554 2.00000
23 -15.2819 2.00000
24 -15.0743 2.00000
25 -14.9655 2.00000
26 -14.4121 2.00000
27 -13.7866 2.00000
28 -13.6350 2.00000
29 -13.3071 2.00000
30 -12.9243 2.00000
31 -12.5296 2.00000
32 -12.3769 2.00000
33 -12.2090 2.00000
34 -11.9878 2.00000
35 -11.9341 2.00000
36 -11.8777 2.00000
37 -11.8289 2.00000
38 -11.5079 2.00000
39 -11.3872 2.00000
40 -11.2010 2.00000
41 -11.1877 2.00000
42 -11.0576 2.00000
43 -10.9545 2.00000
44 -10.7970 2.00000
45 -10.6878 2.00000
46 -10.5410 2.00000
47 -10.4973 2.00000
48 -10.3701 2.00000
49 -10.3457 2.00000
50 -10.2129 2.00000
51 -10.1430 2.00000
52 -9.8880 2.00000
53 -9.4544 2.00000
54 -9.1146 2.00000
55 -9.0370 2.00000
56 -8.8032 2.00000
57 -8.5253 2.00000
58 -8.0781 2.00000
59 -7.8663 2.00000
60 -7.7784 2.00000
61 -7.6297 2.00000
62 -7.3986 2.00000
63 -7.2383 2.00000
64 -7.1133 2.00000
65 -6.7558 2.00000
66 -6.7247 2.00000
67 -6.6516 2.00000
68 -6.5297 2.00000
69 -6.2632 2.00174
70 -5.9181 1.99826
71 -4.2927 -0.00000
72 -3.2844 -0.00000
73 -2.9781 -0.00000
74 -1.7209 -0.00000
75 -1.5606 -0.00000
76 -1.3198 -0.00000
77 -1.2970 -0.00000
78 -0.8105 -0.00000
79 -0.5803 -0.00000
80 -0.4509 -0.00000
81 -0.2307 0.00000
82 -0.1815 0.00000
83 -0.1429 0.00000
84 -0.1138 0.00000
85 -0.0461 0.00000
86 -0.0370 0.00000
87 0.0108 0.00000
88 0.0427 0.00000
89 0.0737 0.00000
90 0.0897 0.00000
91 0.1040 0.00000
92 0.1148 0.00000
93 0.1172 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.001 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.008 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.982 -4.276 -0.077 -0.187 -0.556 -0.013 -0.043 -0.125
-4.276 2.189 0.100 0.107 0.368 0.010 0.027 0.080
-0.077 0.100 1.585 -0.158 0.012 0.147 -0.029 -0.010
-0.187 0.107 -0.158 1.281 0.292 -0.029 0.103 0.049
-0.556 0.368 0.012 0.292 1.900 -0.009 0.049 0.196
-0.013 0.010 0.147 -0.029 -0.009 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.125 0.080 -0.010 0.049 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10315.93015 11850.48496 46.82053 4745.81819 -3432.45278 729.22381
Hartree 11232.27850 12860.59317 3054.50534 4598.95038 -2574.67216 284.32022
E(xc) -555.19945 -556.05889 -564.44170 -0.54815 -3.98369 2.38243
Local -23047.98771-26249.26875 -4753.98820 -9382.88055 5934.20490 -969.94713
n-local -261.37735 -259.46349 -246.48901 4.05596 6.66772 -7.57576
augment 27.55057 29.42619 27.21381 1.76657 0.40233 0.13348
Kinetic 2280.78349 2315.53226 2427.39972 32.48292 69.27013 -38.35474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6219485 -7.3546938 -7.5796549 -0.3546707 -0.5635542 0.1823142
in kB -0.1657740 -0.1841176 -0.1897492 -0.0088788 -0.0141080 0.0045641
external PRESSURE = -0.1798803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.428E+02 0.287E+02 -.109E+03 -.392E+02 -.290E+02 -.257E+01 -.356E+01 0.252E+00 0.376E-02 0.729E-03 0.140E-02
0.121E+03 -.179E+01 0.501E+02 -.122E+03 0.277E+01 -.506E+02 0.300E+00 -.993E+00 0.462E+00 0.254E-02 0.259E-02 0.810E-03
-.419E+02 0.111E+03 -.492E+02 0.429E+02 -.111E+03 0.495E+02 -.103E+01 -.295E-01 -.358E+00 0.272E-02 0.178E-02 0.488E-03
0.544E+01 0.118E+03 -.371E+02 -.286E+01 -.114E+03 0.369E+02 -.258E+01 -.351E+01 0.272E+00 0.214E-02 0.821E-03 -.372E-03
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.245E+01 0.175E+01 -.148E+01 0.116E-02 0.828E-03 0.447E-03
-.522E+02 0.101E+03 -.466E+02 0.524E+02 -.102E+03 0.470E+02 -.243E+00 0.114E+01 -.406E+00 0.209E-02 0.206E-02 0.129E-02
0.116E+03 -.168E+02 0.550E+02 -.117E+03 0.167E+02 -.554E+02 0.121E+01 0.111E+00 0.407E+00 0.995E-03 0.188E-02 0.957E-03
0.207E+03 -.768E+02 0.107E+03 -.209E+03 0.784E+02 -.108E+03 0.248E+01 -.164E+01 0.146E+01 0.139E-02 0.183E-02 0.127E-02
0.953E+02 -.974E+01 0.426E+02 -.973E+02 0.589E+01 -.423E+02 0.199E+01 0.390E+01 -.225E+00 0.213E-02 -.488E-04 0.111E-02
-.376E+02 0.822E+02 -.426E+02 0.346E+02 -.854E+02 0.425E+02 0.305E+01 0.315E+01 0.115E+00 -.966E-03 0.187E-02 0.153E-02
-.177E+02 -.459E+02 -.990E+01 0.217E+02 0.514E+02 0.990E+01 -.389E+01 -.553E+01 -.147E-01 -.185E-02 -.280E-02 0.575E-03
0.158E+03 -.149E+03 0.150E+02 -.161E+03 0.150E+03 -.153E+02 0.253E+01 -.126E+01 0.359E+00 -.202E-03 -.174E-02 0.150E-02
0.135E+03 -.209E+03 0.832E+01 -.135E+03 0.210E+03 -.879E+01 0.698E+00 -.144E+01 0.477E+00 0.158E-03 -.417E-03 -.323E-03
0.195E+01 -.597E+02 -.609E+02 -.565E+01 0.543E+02 0.604E+02 0.369E+01 0.540E+01 0.484E+00 -.131E-03 -.639E-03 -.171E-02
-.193E+03 0.482E+02 -.885E+02 0.195E+03 -.485E+02 0.892E+02 -.133E+01 0.284E+00 -.614E+00 -.282E-03 -.249E-03 -.283E-02
-.168E+03 0.922E+02 -.517E+02 0.170E+03 -.944E+02 0.521E+02 -.201E+01 0.218E+01 -.428E+00 -.168E-02 -.158E-02 -.161E-02
-.814E+02 -.106E+03 0.255E+01 0.857E+02 0.107E+03 -.797E+01 -.424E+01 -.601E+00 0.539E+01 -.282E-02 -.356E-02 -.235E-02
0.700E+02 -.213E+03 0.752E+02 -.712E+02 0.214E+03 -.755E+02 0.117E+01 -.970E+00 0.328E+00 -.302E-02 -.381E-02 -.271E-02
-.215E+02 -.184E+03 0.183E+03 0.216E+02 0.184E+03 -.184E+03 -.112E+00 -.678E+00 0.887E+00 -.530E-03 -.117E-02 0.762E-04
-.172E+03 -.578E+02 0.189E+03 0.172E+03 0.578E+02 -.190E+03 -.604E+00 -.470E-01 0.949E+00 0.963E-03 0.202E-02 0.220E-02
-.238E+03 0.619E+02 0.566E+02 0.239E+03 -.623E+02 -.571E+02 -.964E+00 0.429E+00 0.446E+00 0.128E-03 0.573E-03 0.635E-03
-.191E+03 0.589E+02 -.728E+02 0.192E+03 -.596E+02 0.736E+02 -.886E+00 0.703E+00 -.814E+00 -.206E-02 -.302E-02 -.201E-02
0.211E+03 0.291E+03 -.198E+02 -.212E+03 -.293E+03 0.197E+02 0.130E+01 0.203E+01 0.111E+00 0.374E-02 0.759E-03 -.641E-03
-.277E+02 -.526E+02 -.203E+01 0.289E+02 0.545E+02 0.188E+01 -.113E+01 -.183E+01 0.155E+00 0.156E-03 -.462E-03 0.298E-02
-.254E+02 -.302E+03 -.252E+03 0.199E+02 0.333E+03 0.282E+03 0.549E+01 -.310E+02 -.298E+02 0.258E-03 -.409E-02 -.112E-02
0.471E+03 0.681E+01 0.177E+03 -.521E+03 0.389E+01 -.199E+03 0.503E+02 -.107E+02 0.227E+02 -.464E-02 0.187E-02 0.443E-04
-.152E+03 0.430E+03 -.209E+03 0.180E+03 -.472E+03 0.235E+03 -.277E+02 0.418E+02 -.254E+02 0.383E-02 -.232E-02 -.227E-02
0.346E+03 -.306E+03 0.231E+03 -.376E+03 0.347E+03 -.255E+03 0.300E+02 -.406E+02 0.239E+02 0.135E-02 0.130E-03 -.459E-02
-.403E+03 0.226E+03 -.223E+03 0.452E+03 -.241E+03 0.245E+03 -.488E+02 0.153E+02 -.220E+02 -.927E-02 0.297E-02 0.883E-02
-.682E+02 0.616E+02 -.456E+02 0.727E+02 -.646E+02 0.483E+02 -.441E+01 0.295E+01 -.263E+01 0.117E-04 0.326E-03 -.147E-03
0.823E+02 -.422E+02 0.451E+02 -.867E+02 0.452E+02 -.478E+02 0.437E+01 -.303E+01 0.262E+01 0.587E-03 0.271E-03 0.348E-03
0.786E+02 -.548E+02 0.110E+02 -.845E+02 0.554E+02 -.121E+02 0.587E+01 -.513E+00 0.115E+01 -.299E-03 -.256E-03 0.170E-03
0.529E+02 -.892E+02 0.101E+02 -.551E+02 0.945E+02 -.111E+02 0.227E+01 -.523E+01 0.995E+00 -.638E-04 0.471E-04 -.142E-03
-.885E+02 0.239E+02 -.366E+02 0.942E+02 -.245E+02 0.379E+02 -.564E+01 0.595E+00 -.129E+01 0.525E-05 -.201E-03 -.528E-03
-.737E+02 0.545E+02 -.192E+02 0.761E+02 -.599E+02 0.204E+02 -.235E+01 0.542E+01 -.122E+01 -.268E-03 -.324E-03 -.341E-03
0.554E+02 -.772E+02 0.125E+02 -.601E+02 0.805E+02 -.120E+02 0.470E+01 -.328E+01 -.479E+00 -.371E-03 -.586E-03 -.352E-03
0.603E+01 -.678E+02 0.679E+02 -.714E+01 0.717E+02 -.719E+02 0.108E+01 -.392E+01 0.403E+01 -.368E-04 -.136E-03 0.369E-04
-.860E+02 0.387E+02 0.125E+02 0.907E+02 -.419E+02 -.128E+02 -.475E+01 0.319E+01 0.297E+00 -.730E-04 0.112E-03 0.116E-03
-.616E+02 0.406E+02 -.539E+02 0.629E+02 -.442E+02 0.581E+02 -.134E+01 0.364E+01 -.426E+01 -.440E-03 -.373E-03 -.497E-03
0.747E+02 0.102E+03 -.834E+01 -.791E+02 -.108E+03 0.885E+01 0.441E+01 0.597E+01 -.511E+00 -.401E-05 -.706E-03 0.203E-03
-.604E+02 -.139E+02 0.729E+02 0.638E+02 0.144E+02 -.774E+02 -.345E+01 -.428E+00 0.453E+01 0.224E-03 0.288E-03 0.322E-03
-----------------------------------------------------------------------------------------------
-.441E+01 0.207E+02 0.192E+02 0.625E-12 0.995E-13 0.284E-13 0.444E+01 -.207E+02 -.192E+02 0.132E-02 -.473E-02 0.277E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27275 5.57031 0.25307 -0.092349 0.004283 -0.033452
20.45016 6.48638 0.38253 0.005499 -0.008649 -0.001277
21.48785 5.77554 1.01095 0.001772 0.007209 -0.000546
21.00143 4.39374 1.31310 -0.001546 -0.031410 -0.000119
22.72957 6.34621 1.28222 -0.042661 0.037844 -0.030305
22.85237 7.67813 0.89481 -0.021971 -0.016853 0.009583
21.82066 8.39225 0.28220 -0.007309 -0.029018 0.009558
20.58191 7.82060 39.99443 0.039935 -0.035916 0.029401
22.29279 9.78548 0.05363 -0.015545 0.048957 -0.005703
24.01695 8.58163 1.06242 0.014569 0.008447 0.022190
24.44558 11.03194 0.58163 0.018380 0.020425 -0.008198
23.89530 12.30761 0.36207 -0.017840 -0.032637 0.021452
24.71427 13.43698 0.37036 -0.029950 -0.004918 0.013498
26.08447 13.32237 0.61161 -0.004581 -0.003109 -0.014329
26.62449 12.06159 0.86896 0.029486 -0.020097 0.007271
25.82259 10.92448 0.84064 -0.026470 -0.008681 0.004385
27.78723 14.63369 39.59235 -0.015103 -0.014309 -0.033714
27.51996 15.59505 38.61506 -0.004670 0.010411 -0.048565
28.39345 15.73914 37.53410 0.049048 -0.003944 -0.003862
29.52671 14.92723 37.42921 0.033854 0.020383 -0.020806
29.81650 14.01076 38.44303 0.008838 0.059628 -0.029371
28.95802 13.87364 39.53622 0.028471 -0.037234 -0.008675
19.68701 4.36023 0.82838 -0.016006 -0.023379 -0.000050
23.62514 9.85789 0.56259 0.011974 0.023876 0.013187
26.86018 14.48326 0.63208 -0.065032 -0.029003 -0.012213
18.17446 5.78688 39.76332 0.053391 -0.006491 0.026100
21.58934 3.47508 1.86265 0.006697 -0.000571 -0.012266
21.65634 10.69113 39.53763 0.010050 0.003175 -0.013888
25.09807 8.27404 1.54108 0.031955 0.013537 0.057931
23.54095 5.80196 1.76689 -0.007027 -0.019301 0.005534
19.77724 8.37767 39.51321 -0.018894 -0.004000 -0.002247
22.83243 12.41080 0.16472 -0.010707 0.048326 -0.014486
24.28412 14.42099 0.18199 0.001430 0.028368 0.007732
27.68031 11.95498 1.10532 0.046734 -0.016574 -0.001408
26.25714 9.95242 1.05013 0.055297 0.009619 -0.013859
26.62653 16.21605 38.70224 -0.016067 -0.049031 0.009421
28.18490 16.48666 36.76493 -0.028875 -0.030769 0.014778
30.72140 13.40093 38.38826 -0.026910 0.009829 0.006802
29.20112 13.18062 0.34013 -0.006056 -0.016283 -0.000742
19.08272 3.54267 0.89866 0.044072 0.041987 -0.009301
30.18794 15.01132 36.56298 -0.015881 0.045869 0.060559
-----------------------------------------------------------------------------------
total drift: 0.029287 -0.039207 0.011487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3366954124 eV
energy without entropy= -292.3489589404 energy(sigma->0) = -292.34078326
d Force = 0.1391457E-02[ 0.649E-03, 0.213E-02] d Energy = 0.1416143E-02-0.247E-04
d Force =-0.8357711E+00[-0.829E+00,-0.842E+00] d Ewald =-0.8357718E+00 0.713E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001416 1 .order -0.001391 -0.002134 -0.000649
(g-gl).g = 0.684E-02 g.g = 0.690E-02 gl.gl = 0.752E-02
g(Force) = 0.690E-02 g(Stress)= 0.000E+00 ortho =-0.626E-04
gamma = 0.90943
trial = 0.31184
opt step = 0.44811 (harmonic = 0.44811) maximal distance =0.00637911
next E = -292.336813 (d E = -0.00153)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5280237E-04 (-0.6525672E-02)
number of electron 140.0000066 magnetization
augmentation part 5.9233458 magnetization
free energy = -0.292336742296E+03 energy without entropy= -0.292349039135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.9796151E-04 (-0.1448209E-03)
number of electron 140.0000066 magnetization
augmentation part 5.9233215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
1.0363
free energy = -0.292336840258E+03 energy without entropy= -0.292349139440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.5359651E-05 (-0.3742380E-05)
number of electron 140.0000066 magnetization
augmentation part 5.9233215 magnetization
free energy = -0.292336834898E+03 energy without entropy= -0.292349133396E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3687 2 -60.4772 3 -60.4673 4 -62.3639 5 -60.3513
6 -60.4592 7 -60.4776 8 -60.3734 9 -62.4063 10 -62.3905
11 -60.4206 12 -59.2085 13 -59.1514 14 -60.4888 15 -59.1664
16 -59.1763 17 -60.3837 18 -59.0005 19 -59.0252 20 -58.9243
21 -59.0376 22 -59.0431 23 -75.6223 24 -75.9207 25 -81.4951
26 -80.9525 27 -80.9583 28 -81.0693 29 -81.0689 30 -43.2117
31 -43.2239 32 -42.2944 33 -42.4224 34 -42.5531 35 -42.2741
36 -42.3277 37 -42.2522 38 -42.2780 39 -42.4827 40 -45.4442
41 -42.1940
E-fermi : -5.7527 XC(G=0): -0.1226 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4711 2.00000
2 -27.3513 2.00000
3 -27.0064 2.00000
4 -26.8985 2.00000
5 -26.8699 2.00000
6 -24.7887 2.00000
7 -24.5388 2.00000
8 -22.8792 2.00000
9 -21.7695 2.00000
10 -21.3773 2.00000
11 -20.7104 2.00000
12 -20.1415 2.00000
13 -19.2567 2.00000
14 -18.9324 2.00000
15 -18.6894 2.00000
16 -18.4964 2.00000
17 -17.6667 2.00000
18 -17.6272 2.00000
19 -16.8310 2.00000
20 -16.0849 2.00000
21 -15.9806 2.00000
22 -15.3564 2.00000
23 -15.2807 2.00000
24 -15.0742 2.00000
25 -14.9662 2.00000
26 -14.4109 2.00000
27 -13.7882 2.00000
28 -13.6335 2.00000
29 -13.3085 2.00000
30 -12.9235 2.00000
31 -12.5319 2.00000
32 -12.3773 2.00000
33 -12.2092 2.00000
34 -11.9882 2.00000
35 -11.9358 2.00000
36 -11.8774 2.00000
37 -11.8293 2.00000
38 -11.5081 2.00000
39 -11.3871 2.00000
40 -11.2007 2.00000
41 -11.1856 2.00000
42 -11.0561 2.00000
43 -10.9545 2.00000
44 -10.7969 2.00000
45 -10.6873 2.00000
46 -10.5413 2.00000
47 -10.4969 2.00000
48 -10.3656 2.00000
49 -10.3438 2.00000
50 -10.2132 2.00000
51 -10.1436 2.00000
52 -9.8866 2.00000
53 -9.4550 2.00000
54 -9.1143 2.00000
55 -9.0356 2.00000
56 -8.8049 2.00000
57 -8.5248 2.00000
58 -8.0799 2.00000
59 -7.8638 2.00000
60 -7.7798 2.00000
61 -7.6295 2.00000
62 -7.3959 2.00000
63 -7.2378 2.00000
64 -7.1127 2.00000
65 -6.7546 2.00000
66 -6.7242 2.00000
67 -6.6521 2.00000
68 -6.5298 2.00000
69 -6.2630 2.00184
70 -5.9203 1.99816
71 -4.2953 -0.00000
72 -3.2851 -0.00000
73 -2.9809 -0.00000
74 -1.7214 -0.00000
75 -1.5614 -0.00000
76 -1.3198 -0.00000
77 -1.2967 -0.00000
78 -0.8110 -0.00000
79 -0.5814 -0.00000
80 -0.4530 -0.00000
81 -0.2310 0.00000
82 -0.1823 0.00000
83 -0.1441 0.00000
84 -0.1159 0.00000
85 -0.0461 0.00000
86 -0.0352 0.00000
87 0.0104 0.00000
88 0.0422 0.00000
89 0.0731 0.00000
90 0.0889 0.00000
91 0.1034 0.00000
92 0.1146 0.00000
93 0.1170 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.918 18.515 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.001 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.001 -0.001 -0.003 8.952 0.010 0.004 -19.676 -0.013
0.008 0.011 -0.010 0.010 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.970 -4.269 -0.080 -0.183 -0.550 -0.014 -0.042 -0.124
-4.269 2.185 0.102 0.105 0.364 0.010 0.027 0.079
-0.080 0.102 1.585 -0.158 0.013 0.147 -0.029 -0.010
-0.183 0.105 -0.158 1.280 0.291 -0.029 0.103 0.049
-0.550 0.364 0.013 0.291 1.898 -0.009 0.049 0.196
-0.014 0.010 0.147 -0.029 -0.009 0.015 -0.004 -0.003
-0.042 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.124 0.079 -0.010 0.049 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10316.18292 11850.35000 47.06394 4746.68236 -3432.91728 729.43988
Hartree 11232.45905 12860.34356 3054.88357 4599.32345 -2575.03015 284.65586
E(xc) -555.18709 -556.04778 -564.43220 -0.54597 -3.98482 2.38224
Local -23048.45667-26248.91417 -4754.62413 -9384.04261 5935.03282 -970.54312
n-local -261.34390 -259.44060 -246.46399 4.04937 6.66601 -7.57181
augment 27.54929 29.42658 27.20889 1.76595 0.40180 0.13441
Kinetic 2280.68175 2315.46897 2427.35068 32.44652 69.29850 -38.35280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7147911 -7.4135860 -7.6133984 -0.3209357 -0.5331294 0.1446694
in kB -0.1680982 -0.1855919 -0.1905940 -0.0080343 -0.0133464 0.0036217
external PRESSURE = -0.1814280 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.426E+02 0.289E+02 -.110E+03 -.390E+02 -.292E+02 -.257E+01 -.356E+01 0.252E+00 0.305E-02 0.610E-03 0.648E-03
0.121E+03 -.181E+01 0.501E+02 -.122E+03 0.280E+01 -.505E+02 0.304E+00 -.101E+01 0.465E+00 0.411E-02 -.299E-02 0.112E-02
-.418E+02 0.111E+03 -.491E+02 0.429E+02 -.111E+03 0.495E+02 -.104E+01 -.320E-01 -.358E+00 -.165E-02 -.153E-02 -.366E-03
0.534E+01 0.118E+03 -.372E+02 -.274E+01 -.115E+03 0.369E+02 -.258E+01 -.351E+01 0.271E+00 0.717E-03 0.648E-03 0.320E-02
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.245E+01 0.175E+01 -.148E+01 0.105E-02 0.625E-03 -.135E-02
-.521E+02 0.101E+03 -.465E+02 0.524E+02 -.102E+03 0.470E+02 -.251E+00 0.114E+01 -.405E+00 -.108E-02 -.173E-02 -.279E-02
0.116E+03 -.168E+02 0.549E+02 -.117E+03 0.166E+02 -.553E+02 0.122E+01 0.109E+00 0.405E+00 0.291E-02 -.307E-02 0.197E-03
0.207E+03 -.768E+02 0.107E+03 -.209E+03 0.784E+02 -.108E+03 0.248E+01 -.165E+01 0.147E+01 0.409E-02 -.216E-02 -.431E-04
0.953E+02 -.988E+01 0.427E+02 -.973E+02 0.604E+01 -.425E+02 0.199E+01 0.390E+01 -.222E+00 0.205E-02 0.115E-02 0.198E-02
-.376E+02 0.821E+02 -.426E+02 0.346E+02 -.853E+02 0.425E+02 0.304E+01 0.314E+01 0.116E+00 0.439E-02 0.211E-03 -.755E-02
-.178E+02 -.460E+02 -.986E+01 0.218E+02 0.515E+02 0.987E+01 -.388E+01 -.552E+01 -.722E-02 0.198E-02 0.599E-03 -.194E-02
0.158E+03 -.149E+03 0.149E+02 -.161E+03 0.150E+03 -.152E+02 0.251E+01 -.125E+01 0.351E+00 0.328E-03 -.115E-02 -.438E-02
0.135E+03 -.209E+03 0.831E+01 -.135E+03 0.210E+03 -.877E+01 0.701E+00 -.144E+01 0.473E+00 -.319E-03 0.341E-04 -.113E-02
0.205E+01 -.598E+02 -.608E+02 -.575E+01 0.544E+02 0.603E+02 0.370E+01 0.540E+01 0.489E+00 -.221E-02 -.122E-02 -.739E-04
-.193E+03 0.483E+02 -.885E+02 0.195E+03 -.486E+02 0.891E+02 -.134E+01 0.283E+00 -.614E+00 -.203E-02 -.203E-02 0.352E-02
-.168E+03 0.922E+02 -.517E+02 0.170E+03 -.944E+02 0.521E+02 -.200E+01 0.217E+01 -.425E+00 -.954E-03 -.847E-03 0.543E-03
-.814E+02 -.106E+03 0.274E+01 0.856E+02 0.107E+03 -.817E+01 -.423E+01 -.592E+00 0.539E+01 0.326E-02 0.498E-02 0.312E-02
0.701E+02 -.213E+03 0.752E+02 -.713E+02 0.214E+03 -.756E+02 0.117E+01 -.973E+00 0.327E+00 0.657E-02 0.780E-02 0.581E-02
-.214E+02 -.184E+03 0.183E+03 0.216E+02 0.184E+03 -.184E+03 -.112E+00 -.672E+00 0.886E+00 0.978E-03 0.264E-02 0.150E-03
-.172E+03 -.579E+02 0.189E+03 0.173E+03 0.579E+02 -.190E+03 -.601E+00 -.508E-01 0.946E+00 -.229E-02 -.516E-02 -.449E-02
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0.211E+03 0.291E+03 -.197E+02 -.212E+03 -.293E+03 0.196E+02 0.130E+01 0.205E+01 0.115E+00 -.424E-02 -.108E-01 0.852E-02
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0.471E+03 0.694E+01 0.177E+03 -.521E+03 0.371E+01 -.199E+03 0.502E+02 -.107E+02 0.227E+02 0.286E-01 -.562E-03 0.414E-02
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0.346E+03 -.306E+03 0.232E+03 -.376E+03 0.346E+03 -.256E+03 0.300E+02 -.405E+02 0.239E+02 0.285E-02 -.276E-02 0.218E-01
-.403E+03 0.226E+03 -.223E+03 0.452E+03 -.241E+03 0.245E+03 -.488E+02 0.154E+02 -.221E+02 0.187E-01 -.320E-03 -.379E-01
-.683E+02 0.616E+02 -.456E+02 0.727E+02 -.646E+02 0.483E+02 -.442E+01 0.295E+01 -.263E+01 -.208E-03 0.751E-05 -.375E-03
0.823E+02 -.422E+02 0.451E+02 -.867E+02 0.452E+02 -.477E+02 0.437E+01 -.303E+01 0.262E+01 0.572E-03 -.720E-03 0.231E-04
0.786E+02 -.548E+02 0.109E+02 -.845E+02 0.554E+02 -.121E+02 0.586E+01 -.513E+00 0.114E+01 0.134E-02 -.355E-04 -.666E-03
0.529E+02 -.892E+02 0.102E+02 -.551E+02 0.944E+02 -.111E+02 0.226E+01 -.523E+01 0.999E+00 0.611E-03 -.670E-03 0.404E-03
-.885E+02 0.239E+02 -.365E+02 0.942E+02 -.245E+02 0.378E+02 -.564E+01 0.591E+00 -.128E+01 -.114E-02 -.546E-03 0.975E-03
-.737E+02 0.545E+02 -.192E+02 0.761E+02 -.599E+02 0.204E+02 -.235E+01 0.542E+01 -.122E+01 -.785E-03 -.195E-03 -.239E-03
0.555E+02 -.772E+02 0.126E+02 -.602E+02 0.804E+02 -.121E+02 0.471E+01 -.327E+01 -.474E+00 0.144E-02 0.197E-02 0.128E-02
0.602E+01 -.678E+02 0.678E+02 -.713E+01 0.717E+02 -.718E+02 0.108E+01 -.392E+01 0.403E+01 0.403E-03 -.130E-03 -.501E-04
-.860E+02 0.387E+02 0.125E+02 0.907E+02 -.418E+02 -.128E+02 -.475E+01 0.319E+01 0.295E+00 -.530E-03 -.928E-03 -.299E-03
-.615E+02 0.406E+02 -.538E+02 0.629E+02 -.443E+02 0.580E+02 -.133E+01 0.365E+01 -.426E+01 0.704E-03 0.119E-02 0.978E-03
0.746E+02 0.102E+03 -.834E+01 -.790E+02 -.107E+03 0.883E+01 0.440E+01 0.595E+01 -.510E+00 0.144E-02 0.749E-03 0.949E-03
-.604E+02 -.140E+02 0.728E+02 0.638E+02 0.145E+02 -.773E+02 -.345E+01 -.433E+00 0.453E+01 -.111E-02 -.186E-02 -.814E-03
-----------------------------------------------------------------------------------------------
-.437E+01 0.206E+02 0.193E+02 -.433E-12 0.369E-12 0.213E-12 0.434E+01 -.206E+02 -.193E+02 0.586E-01 -.298E-02 -.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27349 5.57048 0.25331 -0.169109 0.021284 -0.068223
20.45009 6.48702 0.38248 0.022180 -0.021243 0.008294
21.48823 5.77594 1.01094 -0.015380 0.008802 -0.007000
21.00170 4.39410 1.31269 0.011681 -0.047912 0.010815
22.72974 6.34633 1.28237 -0.036188 0.046807 -0.031710
22.85266 7.67838 0.89503 -0.033675 -0.016163 0.006968
21.82069 8.39258 0.28237 0.010501 -0.033362 0.014633
20.58199 7.82114 39.99451 0.036504 -0.036746 0.029678
22.29341 9.78548 0.05361 -0.042074 0.065273 -0.016545
24.01705 8.58199 1.06323 0.000052 -0.003150 0.020797
24.44533 11.03149 0.58185 0.035631 0.038715 -0.003274
23.89553 12.30731 0.36273 -0.051584 -0.022942 0.012943
24.71409 13.43703 0.37044 -0.028345 -0.000511 0.011489
26.08436 13.32229 0.61143 -0.005285 -0.003628 -0.009487
26.62454 12.06151 0.86855 0.025071 -0.024242 0.005614
25.82242 10.92434 0.84056 -0.010753 -0.020289 0.006358
27.78670 14.63273 39.59200 -0.011335 -0.004536 -0.036665
27.51913 15.59414 38.61464 -0.004358 0.003125 -0.046325
28.39316 15.73887 37.53421 0.042405 0.005216 -0.007493
29.52686 14.92795 37.42962 0.045632 0.018052 -0.023416
29.81669 14.01101 38.44302 0.005043 0.060645 -0.026074
28.95777 13.87302 39.53583 0.025591 -0.037451 -0.014383
19.68747 4.36062 0.82794 -0.036734 -0.062067 0.006806
23.62523 9.85801 0.56326 0.007539 0.020266 0.009013
26.86059 14.48287 0.63260 -0.069143 -0.032090 -0.019730
18.17396 5.78671 39.76352 0.115550 -0.014844 0.051693
21.58951 3.47495 1.86212 0.000063 0.013670 -0.019242
21.65654 10.69100 39.53691 0.028615 -0.013405 -0.001401
25.09746 8.27392 1.54273 0.043672 0.018249 0.061430
23.54109 5.80203 1.76689 -0.005669 -0.020630 0.006836
19.77740 8.37836 39.51352 -0.020677 -0.002715 -0.003910
22.83192 12.41065 0.16557 0.011265 0.045804 -0.010625
24.28381 14.42124 0.18121 0.005251 0.016830 0.012322
27.68078 11.95534 1.10393 0.040956 -0.019225 -0.000197
26.25734 9.95197 1.04994 0.050328 0.021331 -0.016442
26.62493 16.21419 38.70099 -0.013845 -0.048396 0.011219
28.18477 16.48691 36.76535 -0.028844 -0.033840 0.016036
30.72203 13.40192 38.38852 -0.025956 0.008190 0.006162
29.20028 13.17904 0.33899 -0.003409 -0.015219 0.001911
19.08253 3.54223 0.89835 0.068684 0.076876 -0.012887
30.18906 15.01326 36.56404 -0.019852 0.045472 0.064010
-----------------------------------------------------------------------------------
total drift: 0.025725 -0.036559 0.011501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3368348981 eV
energy without entropy= -292.3491333958 energy(sigma->0) = -292.34093440
d Force = 0.1484081E-03[ 0.132E-04, 0.284E-03] d Energy = 0.1394857E-03 0.892E-05
d Force =-0.3611146E+00[-0.360E+00,-0.362E+00] d Ewald =-0.3611146E+00 0.331E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.9987894E-03 (-0.3432768E-01)
number of electron 140.0000055 magnetization
augmentation part 5.9238316 magnetization
free energy = -0.292337839047E+03 energy without entropy= -0.292350171916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4872208E-03 (-0.7266889E-03)
number of electron 140.0000056 magnetization
augmentation part 5.9240465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
1.0979
free energy = -0.292338326268E+03 energy without entropy= -0.292350657208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1608803E-04 (-0.2221790E-04)
number of electron 140.0000056 magnetization
augmentation part 5.9238352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
0.9947 2.0593
free energy = -0.292338310180E+03 energy without entropy= -0.292350642722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.6649668E-04 (-0.8695430E-05)
number of electron 140.0000055 magnetization
augmentation part 5.9239704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
2.3023 1.0193 1.0193
free energy = -0.292338376677E+03 energy without entropy= -0.292350710923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.6243241E-05 (-0.1272951E-05)
number of electron 140.0000055 magnetization
augmentation part 5.9239704 magnetization
free energy = -0.292338382920E+03 energy without entropy= -0.292350714328E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3701 2 -60.4747 3 -60.4649 4 -62.3619 5 -60.3482
6 -60.4563 7 -60.4747 8 -60.3708 9 -62.4087 10 -62.3905
11 -60.4209 12 -59.2105 13 -59.1537 14 -60.4887 15 -59.1678
16 -59.1782 17 -60.3848 18 -59.0021 19 -59.0257 20 -58.9241
21 -59.0383 22 -59.0449 23 -75.6133 24 -75.9228 25 -81.4964
26 -80.9626 27 -80.9572 28 -81.0745 29 -81.0688 30 -43.2021
31 -43.2156 32 -42.2898 33 -42.4183 34 -42.5516 35 -42.2704
36 -42.3310 37 -42.2532 38 -42.2778 39 -42.4877 40 -45.4433
41 -42.2053
E-fermi : -5.7556 XC(G=0): -0.1218 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4729 2.00000
2 -27.3607 2.00000
3 -27.0095 2.00000
4 -26.9011 2.00000
5 -26.8862 2.00000
6 -24.7935 2.00000
7 -24.5330 2.00000
8 -22.8811 2.00000
9 -21.7677 2.00000
10 -21.3781 2.00000
11 -20.7063 2.00000
12 -20.1424 2.00000
13 -19.2559 2.00000
14 -18.9300 2.00000
15 -18.6897 2.00000
16 -18.4975 2.00000
17 -17.6623 2.00000
18 -17.6246 2.00000
19 -16.8290 2.00000
20 -16.0841 2.00000
21 -15.9801 2.00000
22 -15.3567 2.00000
23 -15.2765 2.00000
24 -15.0736 2.00000
25 -14.9671 2.00000
26 -14.4089 2.00000
27 -13.7844 2.00000
28 -13.6306 2.00000
29 -13.3079 2.00000
30 -12.9213 2.00000
31 -12.5324 2.00000
32 -12.3828 2.00000
33 -12.2078 2.00000
34 -11.9867 2.00000
35 -11.9322 2.00000
36 -11.8773 2.00000
37 -11.8294 2.00000
38 -11.5099 2.00000
39 -11.3881 2.00000
40 -11.2013 2.00000
41 -11.1880 2.00000
42 -11.0582 2.00000
43 -10.9560 2.00000
44 -10.7975 2.00000
45 -10.6890 2.00000
46 -10.5419 2.00000
47 -10.4987 2.00000
48 -10.3710 2.00000
49 -10.3439 2.00000
50 -10.2129 2.00000
51 -10.1442 2.00000
52 -9.8829 2.00000
53 -9.4568 2.00000
54 -9.1183 2.00000
55 -9.0368 2.00000
56 -8.8109 2.00000
57 -8.5262 2.00000
58 -8.0811 2.00000
59 -7.8644 2.00000
60 -7.7819 2.00000
61 -7.6260 2.00000
62 -7.3990 2.00000
63 -7.2383 2.00000
64 -7.1116 2.00000
65 -6.7551 2.00000
66 -6.7227 2.00000
67 -6.6525 2.00000
68 -6.5304 2.00000
69 -6.2636 2.00193
70 -5.9231 1.99807
71 -4.2912 -0.00000
72 -3.2795 -0.00000
73 -2.9759 -0.00000
74 -1.7243 -0.00000
75 -1.5606 -0.00000
76 -1.3219 -0.00000
77 -1.2963 -0.00000
78 -0.8112 -0.00000
79 -0.5819 -0.00000
80 -0.4509 -0.00000
81 -0.2316 0.00000
82 -0.1795 0.00000
83 -0.1442 0.00000
84 -0.1162 0.00000
85 -0.0481 0.00000
86 -0.0367 0.00000
87 0.0112 0.00000
88 0.0425 0.00000
89 0.0735 0.00000
90 0.0891 0.00000
91 0.1035 0.00000
92 0.1149 0.00000
93 0.1175 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.001 -0.003 8.952 0.010 0.004 -19.676 -0.014
0.009 0.011 -0.010 0.010 8.963 0.019 -0.014 -19.688
total augmentation occupancy for first ion, spin component: 1
8.994 -4.283 -0.078 -0.189 -0.563 -0.013 -0.043 -0.126
-4.283 2.194 0.101 0.108 0.372 0.010 0.027 0.080
-0.078 0.101 1.585 -0.158 0.012 0.147 -0.029 -0.010
-0.189 0.108 -0.158 1.281 0.293 -0.029 0.103 0.049
-0.563 0.372 0.012 0.293 1.902 -0.009 0.049 0.197
-0.013 0.010 0.147 -0.029 -0.009 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10317.45346 11849.67282 47.70939 4747.97005 -3434.50365 730.49830
Hartree 11232.98083 12860.18297 3055.82974 4600.18100 -2576.07315 285.35525
E(xc) -555.18622 -556.05229 -564.43722 -0.54400 -3.98771 2.38390
Local -23050.11682-26248.14965 -4756.21385 -9386.12360 5937.56974 -972.24945
n-local -261.35204 -259.44285 -246.46273 4.04422 6.67026 -7.58683
augment 27.55106 29.43249 27.20760 1.76435 0.40373 0.13321
Kinetic 2280.60453 2315.58702 2427.38225 32.44735 69.37473 -38.37293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6653465 -7.3696383 -7.5849669 -0.2606316 -0.5460430 0.1614419
in kB -0.1668604 -0.1844917 -0.1898822 -0.0065247 -0.0136697 0.0040415
external PRESSURE = -0.1804114 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.426E+02 0.286E+02 -.109E+03 -.390E+02 -.289E+02 -.256E+01 -.356E+01 0.251E+00 -.238E-02 0.169E-02 -.131E-02
0.122E+03 -.162E+01 0.500E+02 -.122E+03 0.257E+01 -.505E+02 0.311E+00 -.101E+01 0.466E+00 0.343E-04 0.181E-02 0.550E-04
-.416E+02 0.111E+03 -.491E+02 0.426E+02 -.111E+03 0.494E+02 -.105E+01 -.378E-01 -.362E+00 0.624E-03 0.242E-02 -.602E-03
0.533E+01 0.118E+03 -.370E+02 -.276E+01 -.114E+03 0.368E+02 -.258E+01 -.351E+01 0.268E+00 0.864E-03 -.256E-03 -.796E-03
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.243E+01 0.174E+01 -.147E+01 -.153E-02 0.198E-02 -.933E-03
-.523E+02 0.101E+03 -.464E+02 0.525E+02 -.102E+03 0.468E+02 -.252E+00 0.115E+01 -.403E+00 -.127E-02 0.710E-03 0.652E-03
0.116E+03 -.170E+02 0.548E+02 -.117E+03 0.169E+02 -.552E+02 0.122E+01 0.113E+00 0.401E+00 -.553E-03 0.392E-04 0.108E-02
0.207E+03 -.769E+02 0.107E+03 -.209E+03 0.785E+02 -.108E+03 0.246E+01 -.163E+01 0.146E+01 0.401E-03 0.234E-03 0.145E-02
0.950E+02 -.977E+01 0.426E+02 -.971E+02 0.588E+01 -.424E+02 0.198E+01 0.389E+01 -.220E+00 -.136E-03 0.907E-03 0.484E-04
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0.158E+03 -.149E+03 0.145E+02 -.161E+03 0.150E+03 -.149E+02 0.249E+01 -.122E+01 0.335E+00 -.111E-02 -.879E-03 0.114E-02
0.135E+03 -.209E+03 0.822E+01 -.136E+03 0.210E+03 -.867E+01 0.709E+00 -.145E+01 0.466E+00 -.228E-03 0.710E-03 -.691E-03
0.232E+01 -.596E+02 -.606E+02 -.604E+01 0.541E+02 0.601E+02 0.370E+01 0.539E+01 0.503E+00 0.740E-03 0.456E-03 -.214E-02
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0.704E+02 -.213E+03 0.754E+02 -.715E+02 0.214E+03 -.757E+02 0.117E+01 -.999E+00 0.338E+00 -.267E-02 -.333E-02 -.349E-02
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0.471E+03 0.695E+01 0.177E+03 -.522E+03 0.371E+01 -.199E+03 0.504E+02 -.106E+02 0.227E+02 0.375E-02 0.138E-03 0.373E-02
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0.346E+03 -.306E+03 0.232E+03 -.376E+03 0.346E+03 -.256E+03 0.301E+02 -.405E+02 0.240E+02 0.112E-02 -.551E-03 -.433E-02
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0.786E+02 -.549E+02 0.108E+02 -.844E+02 0.554E+02 -.120E+02 0.585E+01 -.521E+00 0.114E+01 -.436E-03 -.252E-04 0.825E-04
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0.556E+02 -.770E+02 0.127E+02 -.604E+02 0.802E+02 -.122E+02 0.472E+01 -.326E+01 -.470E+00 -.316E-03 -.490E-03 -.484E-03
0.606E+01 -.679E+02 0.678E+02 -.717E+01 0.718E+02 -.718E+02 0.108E+01 -.393E+01 0.403E+01 0.856E-04 -.228E-03 0.718E-04
-.861E+02 0.386E+02 0.124E+02 0.908E+02 -.418E+02 -.127E+02 -.476E+01 0.319E+01 0.289E+00 -.718E-04 0.285E-03 0.260E-04
-.615E+02 0.408E+02 -.537E+02 0.628E+02 -.445E+02 0.579E+02 -.132E+01 0.366E+01 -.426E+01 -.221E-03 -.333E-03 -.525E-03
0.746E+02 0.102E+03 -.833E+01 -.790E+02 -.108E+03 0.883E+01 0.440E+01 0.595E+01 -.510E+00 -.270E-03 -.697E-04 -.155E-03
-.606E+02 -.142E+02 0.728E+02 0.640E+02 0.147E+02 -.773E+02 -.348E+01 -.452E+00 0.453E+01 0.875E-04 0.317E-03 0.536E-03
-----------------------------------------------------------------------------------------------
-.441E+01 0.205E+02 0.193E+02 0.256E-12 0.135E-12 -.185E-12 0.445E+01 -.205E+02 -.193E+02 -.118E-01 0.349E-02 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27275 5.57112 0.25290 -0.033086 -0.010899 -0.005951
20.45024 6.48808 0.38249 0.017793 -0.055384 0.017604
21.48884 5.77691 1.01083 -0.059067 -0.012744 -0.017653
21.00243 4.39422 1.31196 -0.012266 -0.025602 -0.006037
22.72960 6.34721 1.28225 0.007530 0.010416 -0.003345
22.85279 7.67868 0.89559 -0.022839 0.020844 -0.000047
21.82090 8.39282 0.28293 0.039398 -0.003372 0.012550
20.58264 7.82178 39.99507 -0.005284 -0.012983 0.008466
22.29415 9.78636 0.05336 -0.042868 0.006969 0.004054
24.01728 8.58271 1.06521 -0.004930 -0.023343 0.027862
24.44531 11.03105 0.58226 0.038312 0.043711 0.008497
23.89533 12.30637 0.36430 -0.080108 0.032296 -0.005905
24.71333 13.43713 0.37077 -0.023298 -0.005863 0.008253
26.08407 13.32208 0.61092 -0.020000 -0.031950 0.005339
26.62501 12.06100 0.86778 0.002298 -0.023685 -0.000534
25.82190 10.92377 0.84048 0.052583 -0.018108 0.009828
27.78543 14.63065 39.59075 0.011196 -0.000321 -0.030542
27.51731 15.59226 38.61313 0.006922 -0.027813 -0.022595
28.39311 15.73837 37.53434 0.015016 0.024459 -0.011121
29.52781 14.92970 37.43016 0.033097 0.020232 0.000393
29.81716 14.01237 38.44265 0.008345 0.032219 0.001014
28.95759 13.87120 39.53480 -0.009160 -0.002931 -0.033573
19.68792 4.36059 0.82709 -0.020278 -0.040482 0.006417
23.62553 9.85853 0.56479 -0.003058 0.003762 0.001738
26.86051 14.48159 0.63345 -0.048093 -0.017918 -0.050964
18.17449 5.78614 39.76463 -0.004495 0.016040 -0.004972
21.58987 3.47487 1.86074 0.014981 0.001491 -0.009018
21.65736 10.69053 39.53537 0.022985 0.012975 -0.012468
25.09676 8.27391 1.54705 0.028885 0.032892 0.055703
23.54132 5.80191 1.76699 -0.025355 -0.004920 -0.005401
19.77744 8.37978 39.51412 -0.000342 -0.015861 0.006381
22.83100 12.41096 0.16721 0.037874 0.035193 -0.004341
24.28324 14.42199 0.17971 0.012593 -0.010861 0.022204
27.68233 11.95585 1.10098 0.019604 -0.024026 0.000600
26.25845 9.95130 1.04931 0.034191 0.037295 -0.020768
26.62135 16.20958 38.69848 -0.013450 -0.039202 0.010325
28.18411 16.48698 36.76646 -0.027056 -0.030396 0.007606
30.72301 13.40413 38.38917 -0.021174 0.006962 0.001338
29.19845 13.17549 0.33660 0.006154 -0.015844 0.007017
19.08307 3.54237 0.89752 0.066679 0.071170 -0.012173
30.19116 15.01799 36.56716 -0.000230 0.045585 0.034219
-----------------------------------------------------------------------------------
total drift: 0.031939 -0.036257 0.022019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3383829198 eV
energy without entropy= -292.3507143276 energy(sigma->0) = -292.34249339
d Force = 0.1502970E-02[ 0.959E-03, 0.205E-02] d Energy = 0.1548022E-02-0.451E-04
d Force =-0.1238797E+01[-0.123E+01,-0.125E+01] d Ewald =-0.1238797E+01-0.537E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001548 1 .order -0.001503 -0.002047 -0.000959
(g-gl).g = 0.702E-02 g.g = 0.712E-02 gl.gl = 0.690E-02
g(Force) = 0.712E-02 g(Stress)= 0.000E+00 ortho = 0.971E-04
gamma = 1.01720
trial = 0.28344
opt step = 0.46138 (harmonic = 0.53336) maximal distance =0.00769314
next E = -292.338695 (d E = -0.00186)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1966495E-03 (-0.1362486E-01)
number of electron 140.0000049 magnetization
augmentation part 5.9241803 magnetization
free energy = -0.292338573326E+03 energy without entropy= -0.292350923413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1960836E-03 (-0.2950078E-03)
number of electron 140.0000049 magnetization
augmentation part 5.9243085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
1.0721
free energy = -0.292338769410E+03 energy without entropy= -0.292351117573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.7302758E-05 (-0.8463619E-05)
number of electron 140.0000049 magnetization
augmentation part 5.9243085 magnetization
free energy = -0.292338762107E+03 energy without entropy= -0.292351110911E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3715 2 -60.4737 3 -60.4637 4 -62.3600 5 -60.3465
6 -60.4551 7 -60.4731 8 -60.3692 9 -62.4102 10 -62.3913
11 -60.4205 12 -59.2105 13 -59.1538 14 -60.4875 15 -59.1673
16 -59.1786 17 -60.3852 18 -59.0030 19 -59.0258 20 -58.9241
21 -59.0387 22 -59.0461 23 -75.6069 24 -75.9249 25 -81.4964
26 -80.9689 27 -80.9566 28 -81.0782 29 -81.0681 30 -43.1953
31 -43.2100 32 -42.2856 33 -42.4151 34 -42.5502 35 -42.2679
36 -42.3335 37 -42.2532 38 -42.2775 39 -42.4913 40 -45.4413
41 -42.2122
E-fermi : -5.7569 XC(G=0): -0.1220 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4738 2.00000
2 -27.3672 2.00000
3 -27.0111 2.00000
4 -26.9024 2.00000
5 -26.8965 2.00000
6 -24.7963 2.00000
7 -24.5293 2.00000
8 -22.8826 2.00000
9 -21.7660 2.00000
10 -21.3785 2.00000
11 -20.7035 2.00000
12 -20.1432 2.00000
13 -19.2549 2.00000
14 -18.9277 2.00000
15 -18.6898 2.00000
16 -18.4981 2.00000
17 -17.6594 2.00000
18 -17.6226 2.00000
19 -16.8276 2.00000
20 -16.0832 2.00000
21 -15.9795 2.00000
22 -15.3568 2.00000
23 -15.2737 2.00000
24 -15.0729 2.00000
25 -14.9675 2.00000
26 -14.4072 2.00000
27 -13.7818 2.00000
28 -13.6283 2.00000
29 -13.3071 2.00000
30 -12.9200 2.00000
31 -12.5325 2.00000
32 -12.3862 2.00000
33 -12.2068 2.00000
34 -11.9856 2.00000
35 -11.9297 2.00000
36 -11.8771 2.00000
37 -11.8294 2.00000
38 -11.5110 2.00000
39 -11.3885 2.00000
40 -11.2014 2.00000
41 -11.1894 2.00000
42 -11.0593 2.00000
43 -10.9564 2.00000
44 -10.7977 2.00000
45 -10.6901 2.00000
46 -10.5421 2.00000
47 -10.4995 2.00000
48 -10.3748 2.00000
49 -10.3432 2.00000
50 -10.2124 2.00000
51 -10.1442 2.00000
52 -9.8804 2.00000
53 -9.4576 2.00000
54 -9.1204 2.00000
55 -9.0373 2.00000
56 -8.8144 2.00000
57 -8.5267 2.00000
58 -8.0813 2.00000
59 -7.8648 2.00000
60 -7.7833 2.00000
61 -7.6236 2.00000
62 -7.4009 2.00000
63 -7.2384 2.00000
64 -7.1104 2.00000
65 -6.7552 2.00000
66 -6.7212 2.00000
67 -6.6525 2.00000
68 -6.5306 2.00000
69 -6.2637 2.00198
70 -5.9244 1.99801
71 -4.2886 -0.00000
72 -3.2759 -0.00000
73 -2.9726 -0.00000
74 -1.7257 -0.00000
75 -1.5597 -0.00000
76 -1.3230 -0.00000
77 -1.2960 -0.00000
78 -0.8111 -0.00000
79 -0.5822 -0.00000
80 -0.4498 -0.00000
81 -0.2324 0.00000
82 -0.1776 0.00000
83 -0.1443 0.00000
84 -0.1165 0.00000
85 -0.0492 0.00000
86 -0.0387 0.00000
87 0.0110 0.00000
88 0.0426 0.00000
89 0.0727 0.00000
90 0.0887 0.00000
91 0.1030 0.00000
92 0.1147 0.00000
93 0.1173 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.676 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.688
total augmentation occupancy for first ion, spin component: 1
9.009 -4.292 -0.076 -0.192 -0.570 -0.013 -0.044 -0.128
-4.292 2.199 0.100 0.110 0.376 0.010 0.027 0.081
-0.076 0.100 1.584 -0.157 0.011 0.147 -0.029 -0.010
-0.192 0.110 -0.157 1.281 0.293 -0.028 0.103 0.050
-0.570 0.376 0.011 0.293 1.905 -0.010 0.049 0.197
-0.013 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.044 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.128 0.081 -0.010 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10318.24413 11849.24469 48.11726 4748.78260 -3435.49284 731.16331
Hartree 11233.31515 12860.07209 3056.42789 4600.73017 -2576.74265 285.79644
E(xc) -555.18600 -556.05580 -564.44150 -0.54241 -3.98986 2.38476
Local -23051.16652-26247.65471 -4757.21907 -9387.45070 5939.17707 -973.32694
n-local -261.35514 -259.45050 -246.46321 4.04127 6.67311 -7.59618
augment 27.55114 29.43591 27.20657 1.76356 0.40485 0.13237
Kinetic 2280.54524 2315.65918 2427.40239 32.44587 69.42274 -38.38613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6521355 -7.3492796 -7.5698115 -0.2296411 -0.5475898 0.1676408
in kB -0.1665297 -0.1839820 -0.1895028 -0.0057488 -0.0137084 0.0041967
external PRESSURE = -0.1800048 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.425E+02 0.285E+02 -.108E+03 -.390E+02 -.287E+02 -.256E+01 -.356E+01 0.249E+00 -.169E-02 0.194E-02 -.177E-02
0.122E+03 -.149E+01 0.500E+02 -.122E+03 0.242E+01 -.504E+02 0.316E+00 -.101E+01 0.468E+00 -.551E-02 -.201E-02 -.306E-02
-.414E+02 0.111E+03 -.491E+02 0.424E+02 -.111E+03 0.494E+02 -.106E+01 -.417E-01 -.366E+00 -.250E-02 -.359E-02 -.421E-04
0.533E+01 0.118E+03 -.369E+02 -.278E+01 -.114E+03 0.367E+02 -.258E+01 -.351E+01 0.268E+00 -.238E-02 0.297E-02 0.270E-02
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.242E+01 0.172E+01 -.146E+01 0.374E-02 -.304E-02 0.250E-03
-.524E+02 0.101E+03 -.464E+02 0.526E+02 -.102E+03 0.468E+02 -.252E+00 0.116E+01 -.402E+00 0.538E-03 0.571E-03 -.451E-02
0.116E+03 -.171E+02 0.548E+02 -.117E+03 0.170E+02 -.552E+02 0.122E+01 0.114E+00 0.398E+00 -.402E-03 0.273E-02 -.365E-02
0.207E+03 -.769E+02 0.107E+03 -.209E+03 0.786E+02 -.108E+03 0.245E+01 -.163E+01 0.145E+01 -.584E-02 0.258E-02 -.607E-02
0.949E+02 -.970E+01 0.426E+02 -.969E+02 0.577E+01 -.424E+02 0.197E+01 0.389E+01 -.219E+00 -.363E-03 0.365E-02 0.484E-03
-.378E+02 0.820E+02 -.426E+02 0.348E+02 -.852E+02 0.425E+02 0.303E+01 0.314E+01 0.129E+00 0.600E-02 0.641E-03 -.114E-01
-.181E+02 -.462E+02 -.964E+01 0.221E+02 0.517E+02 0.964E+01 -.388E+01 -.551E+01 0.278E-01 0.434E-03 0.248E-02 -.428E-02
0.158E+03 -.149E+03 0.143E+02 -.161E+03 0.150E+03 -.146E+02 0.248E+01 -.120E+01 0.322E+00 -.743E-03 -.116E-02 -.779E-02
0.135E+03 -.209E+03 0.817E+01 -.136E+03 0.210E+03 -.862E+01 0.714E+00 -.145E+01 0.461E+00 -.435E-03 0.451E-03 -.306E-02
0.250E+01 -.595E+02 -.605E+02 -.622E+01 0.540E+02 0.600E+02 0.370E+01 0.539E+01 0.513E+00 -.220E-02 -.396E-04 -.381E-03
-.193E+03 0.486E+02 -.883E+02 0.195E+03 -.489E+02 0.889E+02 -.135E+01 0.287E+00 -.624E+00 -.234E-02 0.224E-03 0.397E-02
-.168E+03 0.922E+02 -.516E+02 0.170E+03 -.943E+02 0.521E+02 -.194E+01 0.216E+01 -.424E+00 -.167E-02 0.640E-03 -.351E-03
-.811E+02 -.106E+03 0.327E+01 0.853E+02 0.106E+03 -.870E+01 -.420E+01 -.582E+00 0.540E+01 0.520E-02 0.857E-02 0.516E-02
0.705E+02 -.213E+03 0.755E+02 -.716E+02 0.214E+03 -.758E+02 0.117E+01 -.101E+01 0.348E+00 0.989E-02 0.124E-01 0.600E-02
-.213E+02 -.184E+03 0.183E+03 0.215E+02 0.184E+03 -.184E+03 -.140E+00 -.652E+00 0.884E+00 0.281E-02 0.124E-02 -.719E-04
-.172E+03 -.583E+02 0.189E+03 0.173E+03 0.584E+02 -.190E+03 -.619E+00 -.503E-01 0.977E+00 -.577E-02 -.762E-02 -.584E-02
-.238E+03 0.615E+02 0.564E+02 0.239E+03 -.619E+02 -.568E+02 -.963E+00 0.401E+00 0.471E+00 -.218E-02 -.242E-02 -.419E-02
-.191E+03 0.590E+02 -.724E+02 0.191E+03 -.598E+02 0.732E+02 -.924E+00 0.723E+00 -.833E+00 0.566E-02 0.924E-02 0.236E-02
0.211E+03 0.291E+03 -.194E+02 -.212E+03 -.293E+03 0.193E+02 0.129E+01 0.202E+01 0.157E+00 -.591E-02 0.378E-02 0.454E-02
-.272E+02 -.522E+02 -.276E+01 0.283E+02 0.540E+02 0.270E+01 -.108E+01 -.181E+01 0.697E-01 -.107E-02 0.990E-03 -.128E-01
-.265E+02 -.303E+03 -.253E+03 0.213E+02 0.334E+03 0.283E+03 0.522E+01 -.310E+02 -.299E+02 -.169E-02 0.194E-01 -.132E-01
0.472E+03 0.695E+01 0.177E+03 -.522E+03 0.370E+01 -.199E+03 0.505E+02 -.106E+02 0.227E+02 -.256E-01 0.114E-01 -.232E-01
-.152E+03 0.431E+03 -.209E+03 0.180E+03 -.473E+03 0.234E+03 -.277E+02 0.419E+02 -.254E+02 -.367E-02 0.114E-02 0.186E-01
0.346E+03 -.306E+03 0.233E+03 -.376E+03 0.346E+03 -.257E+03 0.301E+02 -.405E+02 0.240E+02 -.139E-01 0.139E-01 0.189E-01
-.402E+03 0.225E+03 -.225E+03 0.451E+03 -.241E+03 0.247E+03 -.486E+02 0.154E+02 -.222E+02 0.170E-01 -.138E-02 -.607E-01
-.682E+02 0.616E+02 -.455E+02 0.725E+02 -.646E+02 0.482E+02 -.440E+01 0.295E+01 -.262E+01 -.343E-03 -.225E-03 -.460E-03
0.823E+02 -.422E+02 0.450E+02 -.867E+02 0.452E+02 -.476E+02 0.435E+01 -.303E+01 0.260E+01 -.822E-03 -.932E-03 -.578E-03
0.786E+02 -.549E+02 0.108E+02 -.844E+02 0.554E+02 -.119E+02 0.584E+01 -.525E+00 0.114E+01 0.420E-03 -.287E-03 -.153E-02
0.528E+02 -.891E+02 0.103E+02 -.550E+02 0.943E+02 -.113E+02 0.225E+01 -.521E+01 0.101E+01 0.525E-03 -.238E-03 0.559E-04
-.885E+02 0.239E+02 -.363E+02 0.941E+02 -.245E+02 0.376E+02 -.563E+01 0.579E+00 -.126E+01 -.697E-03 -.756E-04 0.132E-02
-.738E+02 0.545E+02 -.190E+02 0.761E+02 -.598E+02 0.202E+02 -.236E+01 0.540E+01 -.121E+01 -.629E-03 0.218E-03 -.508E-03
0.557E+02 -.769E+02 0.128E+02 -.604E+02 0.801E+02 -.123E+02 0.473E+01 -.325E+01 -.467E+00 0.216E-02 0.307E-02 0.151E-02
0.608E+01 -.679E+02 0.678E+02 -.719E+01 0.719E+02 -.718E+02 0.109E+01 -.393E+01 0.403E+01 0.696E-03 -.158E-03 -.288E-03
-.861E+02 0.385E+02 0.124E+02 0.908E+02 -.417E+02 -.127E+02 -.476E+01 0.318E+01 0.285E+00 -.785E-03 -.112E-02 -.679E-03
-.615E+02 0.409E+02 -.536E+02 0.628E+02 -.445E+02 0.578E+02 -.132E+01 0.367E+01 -.426E+01 0.138E-02 0.198E-02 0.129E-02
0.746E+02 0.102E+03 -.832E+01 -.790E+02 -.108E+03 0.882E+01 0.440E+01 0.595E+01 -.510E+00 -.946E-03 0.610E-03 0.331E-03
-.607E+02 -.144E+02 0.727E+02 0.642E+02 0.149E+02 -.772E+02 -.349E+01 -.463E+00 0.453E+01 -.154E-02 -.275E-02 -.158E-02
-----------------------------------------------------------------------------------------------
-.447E+01 0.204E+02 0.194E+02 0.327E-12 0.126E-12 0.128E-12 0.452E+01 -.205E+02 -.193E+02 -.352E-01 0.797E-01 -.105E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27228 5.57153 0.25264 0.052063 -0.031383 0.032259
20.45034 6.48875 0.38249 0.015699 -0.074716 0.023818
21.48923 5.77752 1.01076 -0.086599 -0.026152 -0.025113
21.00289 4.39429 1.31150 -0.027991 -0.011101 -0.016167
22.72952 6.34776 1.28218 0.034336 -0.012313 0.013879
22.85288 7.67887 0.89595 -0.015825 0.044020 -0.003475
21.82103 8.39297 0.28329 0.057603 0.015224 0.011730
20.58304 7.82218 39.99542 -0.030241 0.000229 -0.004246
22.29461 9.78692 0.05320 -0.042520 -0.029770 0.017273
24.01742 8.58316 1.06646 -0.006825 -0.037174 0.031856
24.44529 11.03078 0.58253 0.038955 0.046316 0.015848
23.89520 12.30578 0.36529 -0.098219 0.067085 -0.016476
24.71285 13.43719 0.37098 -0.019729 -0.008934 0.005809
26.08388 13.32195 0.61059 -0.030503 -0.051050 0.014122
26.62530 12.06067 0.86730 -0.010690 -0.023347 -0.004766
25.82158 10.92342 0.84044 0.092386 -0.017607 0.012025
27.78462 14.62935 39.58997 0.023897 0.002496 -0.026538
27.51617 15.59108 38.61218 0.012686 -0.047810 -0.009209
28.39308 15.73805 37.53442 -0.001542 0.035998 -0.013361
29.52840 14.93081 37.43050 0.026218 0.022536 0.015466
29.81745 14.01323 38.44241 0.010170 0.016681 0.017057
28.95748 13.87007 39.53416 -0.030896 0.018006 -0.045662
19.68821 4.36058 0.82656 -0.009602 -0.026750 0.006307
23.62572 9.85886 0.56575 -0.009980 -0.007644 -0.003338
26.86045 14.48079 0.63398 -0.035208 -0.005715 -0.069792
18.17482 5.78578 39.76533 -0.078269 0.035711 -0.040194
21.59009 3.47482 1.85987 0.025836 -0.008425 -0.001344
21.65787 10.69024 39.53441 0.018843 0.030175 -0.019156
25.09633 8.27390 1.54976 0.015749 0.044228 0.049068
23.54146 5.80183 1.76705 -0.037133 0.004655 -0.012782
19.77747 8.38067 39.51450 0.012315 -0.023985 0.012827
22.83043 12.41115 0.16824 0.053630 0.028666 -0.000221
24.28288 14.42246 0.17878 0.017134 -0.027430 0.028498
27.68330 11.95616 1.09913 0.007302 -0.027337 0.001405
26.25914 9.95088 1.04892 0.024592 0.046910 -0.023413
26.61910 16.20669 38.69691 -0.013007 -0.033892 0.009581
28.18370 16.48702 36.76716 -0.025522 -0.028552 0.002529
30.72362 13.40551 38.38958 -0.018072 0.006447 -0.001492
29.19730 13.17326 0.33510 0.012267 -0.016415 0.009980
19.08342 3.54245 0.89700 0.064549 0.066159 -0.011252
30.19249 15.02095 36.56912 0.012142 0.045959 0.016661
-----------------------------------------------------------------------------------
total drift: 0.021588 -0.032923 0.024392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3387621069 eV
energy without entropy= -292.3511109110 energy(sigma->0) = -292.34287837
d Force = 0.3926664E-03[ 0.183E-03, 0.602E-03] d Energy = 0.3791871E-03 0.135E-04
d Force =-0.7704628E+00[-0.768E+00,-0.773E+00] d Ewald =-0.7704627E+00-0.176E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1254319E-02 (-0.3189532E-01)
number of electron 140.0000042 magnetization
augmentation part 5.9240593 magnetization
free energy = -0.292340023729E+03 energy without entropy= -0.292352319799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4038934E-03 (-0.6576912E-03)
number of electron 140.0000042 magnetization
augmentation part 5.9238561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
1.0597
free energy = -0.292340427622E+03 energy without entropy= -0.292352716745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1528824E-04 (-0.2121851E-04)
number of electron 140.0000042 magnetization
augmentation part 5.9236165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
0.9785 2.0682
free energy = -0.292340412334E+03 energy without entropy= -0.292352718671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.7188086E-04 (-0.1062504E-04)
number of electron 140.0000042 magnetization
augmentation part 5.9236874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
2.2757 0.9561 0.9561
free energy = -0.292340484215E+03 energy without entropy= -0.292352800344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4895604E-05 (-0.1623069E-05)
number of electron 140.0000042 magnetization
augmentation part 5.9236874 magnetization
free energy = -0.292340489111E+03 energy without entropy= -0.292352796619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3712 2 -60.4738 3 -60.4634 4 -62.3599 5 -60.3470
6 -60.4549 7 -60.4733 8 -60.3711 9 -62.4089 10 -62.3891
11 -60.4209 12 -59.2108 13 -59.1545 14 -60.4872 15 -59.1685
16 -59.1794 17 -60.3846 18 -59.0037 19 -59.0255 20 -58.9239
21 -59.0388 22 -59.0481 23 -75.6085 24 -75.9188 25 -81.4947
26 -80.9665 27 -80.9555 28 -81.0786 29 -81.0669 30 -43.1993
31 -43.2120 32 -42.3037 33 -42.4146 34 -42.5458 35 -42.2783
36 -42.3311 37 -42.2619 38 -42.2806 39 -42.4857 40 -45.4620
41 -42.2218
E-fermi : -5.7554 XC(G=0): -0.1215 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4690 2.00000
2 -27.3622 2.00000
3 -27.0078 2.00000
4 -26.8981 2.00000
5 -26.8890 2.00000
6 -24.7908 2.00000
7 -24.5314 2.00000
8 -22.8822 2.00000
9 -21.7647 2.00000
10 -21.3815 2.00000
11 -20.7072 2.00000
12 -20.1369 2.00000
13 -19.2534 2.00000
14 -18.9319 2.00000
15 -18.6913 2.00000
16 -18.5005 2.00000
17 -17.6588 2.00000
18 -17.6228 2.00000
19 -16.8253 2.00000
20 -16.0828 2.00000
21 -15.9768 2.00000
22 -15.3566 2.00000
23 -15.2803 2.00000
24 -15.0732 2.00000
25 -14.9668 2.00000
26 -14.4097 2.00000
27 -13.7789 2.00000
28 -13.6297 2.00000
29 -13.3057 2.00000
30 -12.9247 2.00000
31 -12.5297 2.00000
32 -12.3888 2.00000
33 -12.2056 2.00000
34 -11.9842 2.00000
35 -11.9280 2.00000
36 -11.8777 2.00000
37 -11.8273 2.00000
38 -11.5082 2.00000
39 -11.3897 2.00000
40 -11.2020 2.00000
41 -11.1908 2.00000
42 -11.0590 2.00000
43 -10.9576 2.00000
44 -10.7996 2.00000
45 -10.6859 2.00000
46 -10.5446 2.00000
47 -10.4977 2.00000
48 -10.3713 2.00000
49 -10.3451 2.00000
50 -10.2095 2.00000
51 -10.1411 2.00000
52 -9.8861 2.00000
53 -9.4565 2.00000
54 -9.1247 2.00000
55 -9.0383 2.00000
56 -8.8170 2.00000
57 -8.5283 2.00000
58 -8.0795 2.00000
59 -7.8661 2.00000
60 -7.7773 2.00000
61 -7.6263 2.00000
62 -7.4012 2.00000
63 -7.2406 2.00000
64 -7.1101 2.00000
65 -6.7553 2.00000
66 -6.7232 2.00000
67 -6.6532 2.00000
68 -6.5323 2.00000
69 -6.2650 2.00186
70 -5.9229 1.99814
71 -4.2875 -0.00000
72 -3.2805 -0.00000
73 -2.9749 -0.00000
74 -1.7268 -0.00000
75 -1.5612 -0.00000
76 -1.3242 -0.00000
77 -1.2952 -0.00000
78 -0.8096 -0.00000
79 -0.5828 -0.00000
80 -0.4446 -0.00000
81 -0.2346 0.00000
82 -0.1814 0.00000
83 -0.1432 0.00000
84 -0.1131 0.00000
85 -0.0484 0.00000
86 -0.0383 0.00000
87 0.0114 0.00000
88 0.0420 0.00000
89 0.0732 0.00000
90 0.0897 0.00000
91 0.1033 0.00000
92 0.1150 0.00000
93 0.1175 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.676 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.688
total augmentation occupancy for first ion, spin component: 1
8.993 -4.283 -0.078 -0.190 -0.567 -0.013 -0.043 -0.127
-4.283 2.194 0.101 0.109 0.374 0.010 0.027 0.081
-0.078 0.101 1.584 -0.157 0.012 0.147 -0.029 -0.010
-0.190 0.109 -0.157 1.280 0.293 -0.028 0.103 0.049
-0.567 0.374 0.012 0.293 1.903 -0.009 0.049 0.197
-0.013 0.010 0.147 -0.028 -0.009 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10318.90893 11848.03513 48.57460 4749.14180 -3437.64712 731.86277
Hartree 11233.61695 12859.13976 3056.97219 4600.99261 -2578.10565 286.38744
E(xc) -555.18307 -556.05758 -564.44155 -0.54197 -3.99321 2.38568
Local -23052.11440-26245.53995 -4758.21150 -9388.06497 5942.57209 -974.62618
n-local -261.34098 -259.46754 -246.46608 4.01317 6.67182 -7.59458
augment 27.55117 29.43674 27.20343 1.76222 0.40676 0.13359
Kinetic 2280.43459 2315.75812 2427.41489 32.53283 69.52729 -38.42388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7269540 -7.2954526 -7.5541623 -0.1643120 -0.5680311 0.1248507
in kB -0.1684027 -0.1826345 -0.1891111 -0.0041134 -0.0142201 0.0031255
external PRESSURE = -0.1800494 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.424E+02 0.286E+02 -.109E+03 -.389E+02 -.288E+02 -.257E+01 -.356E+01 0.248E+00 0.609E-03 -.426E-03 0.467E-03
0.122E+03 -.172E+01 0.501E+02 -.122E+03 0.270E+01 -.506E+02 0.294E+00 -.994E+00 0.458E+00 0.204E-03 -.923E-03 0.955E-03
-.417E+02 0.111E+03 -.492E+02 0.427E+02 -.111E+03 0.495E+02 -.103E+01 -.499E-01 -.357E+00 -.181E-02 -.203E-03 -.698E-03
0.522E+01 0.118E+03 -.369E+02 -.266E+01 -.114E+03 0.366E+02 -.258E+01 -.352E+01 0.265E+00 -.528E-03 -.398E-03 -.128E-02
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.245E+01 0.172E+01 -.147E+01 0.394E-03 0.500E-03 0.269E-03
-.524E+02 0.101E+03 -.464E+02 0.526E+02 -.102E+03 0.468E+02 -.234E+00 0.114E+01 -.390E+00 -.623E-03 0.132E-02 0.101E-02
0.116E+03 -.170E+02 0.549E+02 -.117E+03 0.169E+02 -.553E+02 0.119E+01 0.119E+00 0.390E+00 0.301E-03 0.119E-02 0.131E-02
0.207E+03 -.769E+02 0.107E+03 -.209E+03 0.785E+02 -.108E+03 0.246E+01 -.164E+01 0.146E+01 -.109E-02 0.106E-02 0.676E-03
0.950E+02 -.977E+01 0.425E+02 -.970E+02 0.586E+01 -.422E+02 0.198E+01 0.389E+01 -.223E+00 -.137E-02 0.429E-03 0.585E-04
-.380E+02 0.820E+02 -.426E+02 0.350E+02 -.852E+02 0.425E+02 0.303E+01 0.315E+01 0.140E+00 -.145E-02 0.116E-03 0.265E-02
-.183E+02 -.462E+02 -.962E+01 0.222E+02 0.518E+02 0.960E+01 -.389E+01 -.551E+01 0.396E-01 -.441E-03 0.751E-03 0.305E-03
0.158E+03 -.149E+03 0.140E+02 -.161E+03 0.150E+03 -.143E+02 0.253E+01 -.121E+01 0.325E+00 -.301E-02 0.214E-02 0.505E-03
0.135E+03 -.209E+03 0.804E+01 -.136E+03 0.210E+03 -.850E+01 0.718E+00 -.144E+01 0.460E+00 -.245E-02 0.308E-03 -.967E-03
0.258E+01 -.594E+02 -.604E+02 -.631E+01 0.539E+02 0.600E+02 0.370E+01 0.539E+01 0.510E+00 -.706E-03 -.178E-02 -.248E-02
-.194E+03 0.485E+02 -.882E+02 0.195E+03 -.488E+02 0.888E+02 -.134E+01 0.292E+00 -.623E+00 0.727E-03 -.224E-02 -.298E-02
-.168E+03 0.923E+02 -.516E+02 0.170E+03 -.945E+02 0.520E+02 -.196E+01 0.218E+01 -.434E+00 0.264E-02 -.379E-03 -.146E-02
-.809E+02 -.105E+03 0.331E+01 0.851E+02 0.106E+03 -.871E+01 -.420E+01 -.586E+00 0.540E+01 0.746E-03 -.219E-02 -.688E-02
0.707E+02 -.213E+03 0.758E+02 -.719E+02 0.214E+03 -.761E+02 0.116E+01 -.101E+01 0.353E+00 -.878E-03 -.410E-02 -.415E-02
-.214E+02 -.184E+03 0.183E+03 0.215E+02 0.184E+03 -.183E+03 -.149E+00 -.663E+00 0.893E+00 0.100E-02 -.110E-02 -.841E-03
-.172E+03 -.586E+02 0.189E+03 0.173E+03 0.587E+02 -.190E+03 -.628E+00 -.395E-01 0.988E+00 0.180E-02 0.263E-02 0.179E-02
-.238E+03 0.612E+02 0.562E+02 0.239E+03 -.616E+02 -.567E+02 -.967E+00 0.391E+00 0.471E+00 0.324E-03 0.236E-02 -.858E-03
-.190E+03 0.593E+02 -.723E+02 0.191E+03 -.600E+02 0.731E+02 -.922E+00 0.719E+00 -.818E+00 -.105E-02 -.106E-02 -.472E-02
0.211E+03 0.291E+03 -.193E+02 -.212E+03 -.293E+03 0.191E+02 0.129E+01 0.203E+01 0.164E+00 0.352E-03 -.203E-02 -.989E-03
-.272E+02 -.521E+02 -.299E+01 0.282E+02 0.539E+02 0.293E+01 -.106E+01 -.181E+01 0.559E-01 -.165E-02 0.739E-03 0.231E-02
-.268E+02 -.303E+03 -.253E+03 0.216E+02 0.334E+03 0.282E+03 0.517E+01 -.311E+02 -.299E+02 -.986E-03 -.244E-02 -.513E-02
0.471E+03 0.695E+01 0.176E+03 -.522E+03 0.368E+01 -.199E+03 0.504E+02 -.106E+02 0.227E+02 -.365E-02 0.130E-02 0.237E-03
-.153E+03 0.431E+03 -.209E+03 0.180E+03 -.472E+03 0.234E+03 -.277E+02 0.419E+02 -.253E+02 0.159E-02 -.190E-02 -.407E-02
0.345E+03 -.305E+03 0.233E+03 -.375E+03 0.346E+03 -.257E+03 0.300E+02 -.405E+02 0.241E+02 0.808E-03 0.101E-02 -.487E-02
-.402E+03 0.225E+03 -.226E+03 0.450E+03 -.240E+03 0.248E+03 -.486E+02 0.154E+02 -.223E+02 -.402E-02 0.385E-02 0.130E-01
-.682E+02 0.617E+02 -.455E+02 0.725E+02 -.646E+02 0.482E+02 -.440E+01 0.295E+01 -.262E+01 0.750E-04 -.487E-04 -.322E-04
0.823E+02 -.422E+02 0.450E+02 -.867E+02 0.452E+02 -.476E+02 0.435E+01 -.303E+01 0.260E+01 -.332E-03 0.330E-03 0.126E-04
0.787E+02 -.549E+02 0.107E+02 -.846E+02 0.555E+02 -.119E+02 0.586E+01 -.533E+00 0.114E+01 -.577E-07 0.272E-03 0.137E-03
0.528E+02 -.891E+02 0.104E+02 -.550E+02 0.943E+02 -.114E+02 0.225E+01 -.521E+01 0.102E+01 -.353E-03 0.562E-04 -.276E-03
-.885E+02 0.239E+02 -.362E+02 0.941E+02 -.245E+02 0.374E+02 -.562E+01 0.573E+00 -.125E+01 0.151E-03 -.327E-03 -.624E-03
-.738E+02 0.546E+02 -.189E+02 0.762E+02 -.600E+02 0.201E+02 -.237E+01 0.541E+01 -.121E+01 0.253E-03 0.312E-03 -.448E-03
0.558E+02 -.768E+02 0.129E+02 -.605E+02 0.800E+02 -.124E+02 0.473E+01 -.324E+01 -.464E+00 -.117E-03 -.463E-03 -.671E-03
0.614E+01 -.680E+02 0.678E+02 -.726E+01 0.719E+02 -.718E+02 0.110E+01 -.394E+01 0.403E+01 0.241E-03 -.426E-03 0.183E-03
-.862E+02 0.385E+02 0.124E+02 0.909E+02 -.417E+02 -.126E+02 -.477E+01 0.319E+01 0.282E+00 -.212E-03 0.431E-03 -.475E-04
-.614E+02 0.409E+02 -.534E+02 0.627E+02 -.446E+02 0.577E+02 -.131E+01 0.367E+01 -.424E+01 -.236E-04 -.327E-03 -.618E-03
0.747E+02 0.102E+03 -.831E+01 -.792E+02 -.108E+03 0.882E+01 0.443E+01 0.599E+01 -.513E+00 0.261E-03 0.223E-03 -.665E-04
-.608E+02 -.146E+02 0.727E+02 0.644E+02 0.151E+02 -.772E+02 -.350E+01 -.481E+00 0.454E+01 -.113E-03 0.292E-03 0.743E-03
-----------------------------------------------------------------------------------------------
-.442E+01 0.205E+02 0.193E+02 0.298E-12 0.389E-12 -.142E-12 0.446E+01 -.205E+02 -.192E+02 -.144E-01 -.115E-02 -.185E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27246 5.57159 0.25279 0.002901 -0.033108 0.012910
20.45071 6.48849 0.38287 -0.027940 -0.020241 -0.008929
21.48840 5.77793 1.01029 0.003848 -0.039221 0.010060
21.00307 4.39422 1.31065 -0.020822 -0.021262 -0.009705
22.72993 6.34831 1.28229 -0.025313 -0.015448 -0.005941
22.85275 7.67980 0.89636 0.028761 -0.007621 0.026992
21.82208 8.39341 0.28394 -0.030348 0.020331 -0.020104
20.58312 7.82272 39.99583 0.004270 -0.012935 0.011672
22.29458 9.78720 0.05325 -0.013726 -0.024008 0.020453
24.01750 8.58318 1.06861 0.005763 -0.013525 0.034883
24.44587 11.03113 0.58312 0.011935 0.042191 0.019481
23.89352 12.30603 0.36635 0.003502 0.048883 -0.003069
24.71191 13.43714 0.37135 -0.017344 -0.014782 0.006279
26.08317 13.32099 0.61038 -0.033803 -0.045178 0.014906
26.62552 12.05989 0.86658 0.016652 -0.008061 -0.000672
25.82257 10.92267 0.84056 0.050691 0.013045 -0.004529
27.78392 14.62765 39.58852 0.010414 -0.001614 -0.005853
27.51485 15.58877 38.61078 0.003216 -0.031700 -0.011093
28.39302 15.73819 37.53432 -0.006971 0.014496 0.007430
29.52959 14.93262 37.43119 0.002378 0.036314 0.031111
29.81800 14.01462 38.44236 0.009907 0.002200 0.021453
28.95686 13.86883 39.53260 -0.025768 0.000983 -0.013484
19.68844 4.36014 0.82595 0.035165 0.048617 -0.004018
23.62581 9.85919 0.56698 -0.001632 -0.009664 -0.001327
26.85984 14.47963 0.63361 -0.020241 -0.007052 -0.090150
18.17406 5.78585 39.76565 -0.025273 0.028114 -0.017285
21.59079 3.47462 1.85869 0.019068 0.005547 -0.008934
21.65884 10.69032 39.53283 0.018169 0.023436 -0.015822
25.09599 8.27457 1.55412 -0.011524 0.048600 0.039587
23.54107 5.80179 1.76694 -0.027177 0.001840 -0.007849
19.77770 8.38149 39.51520 0.011367 -0.024049 0.011922
22.83048 12.41185 0.16961 -0.001621 0.026133 -0.008591
24.28267 14.42267 0.17797 0.019780 -0.031708 0.032756
27.68471 11.95616 1.09669 -0.018004 -0.025035 -0.001035
26.26045 9.95105 1.04803 0.029891 0.018276 -0.017705
26.61591 16.20233 38.69497 -0.001682 -0.035922 0.007494
28.18276 16.48663 36.76812 -0.028046 -0.007509 -0.020783
30.72416 13.40745 38.39010 -0.007237 0.001242 -0.003470
29.19596 13.17005 0.33325 0.009518 0.005812 -0.012523
19.08486 3.54358 0.89613 0.014025 -0.001588 -0.006024
30.19443 15.02561 36.57197 0.033252 0.045169 -0.010492
-----------------------------------------------------------------------------------
total drift: 0.029153 -0.033658 0.028851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3404891106 eV
energy without entropy= -292.3527966185 energy(sigma->0) = -292.34459161
d Force = 0.1674404E-02[ 0.113E-02, 0.222E-02] d Energy = 0.1727004E-02-0.526E-04
d Force = 0.8744394E-01[ 0.937E-01, 0.811E-01] d Ewald = 0.8744488E-01-0.942E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001727 1 .order -0.001674 -0.002217 -0.001132
(g-gl).g = 0.528E-02 g.g = 0.619E-02 gl.gl = 0.712E-02
g(Force) = 0.619E-02 g(Stress)= 0.000E+00 ortho = 0.103E-02
gamma = 0.74167
trial = 0.31903
opt step = 0.54182 (harmonic = 0.65189) maximal distance =0.00790193
next E = -292.340902 (d E = -0.00214)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3101257E-03 (-0.1569051E-01)
number of electron 140.0000038 magnetization
augmentation part 5.9235497 magnetization
free energy = -0.292340794341E+03 energy without entropy= -0.292353060050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2179166E-03 (-0.3344579E-03)
number of electron 140.0000038 magnetization
augmentation part 5.9234077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
1.0228
free energy = -0.292341012257E+03 energy without entropy= -0.292353274671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1121452E-04 (-0.1000765E-04)
number of electron 140.0000038 magnetization
augmentation part 5.9232753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
0.9735 2.0701
free energy = -0.292341001043E+03 energy without entropy= -0.292353276142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.3562615E-04 (-0.5553895E-05)
number of electron 140.0000038 magnetization
augmentation part 5.9233207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
2.2591 0.9535 0.9535
free energy = -0.292341036669E+03 energy without entropy= -0.292353318885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3069824E-05 (-0.8302977E-06)
number of electron 140.0000038 magnetization
augmentation part 5.9233207 magnetization
free energy = -0.292341039739E+03 energy without entropy= -0.292353315675E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3713 2 -60.4744 3 -60.4634 4 -62.3599 5 -60.3474
6 -60.4551 7 -60.4735 8 -60.3722 9 -62.4083 10 -62.3880
11 -60.4208 12 -59.2110 13 -59.1548 14 -60.4865 15 -59.1691
16 -59.1801 17 -60.3843 18 -59.0044 19 -59.0256 20 -58.9243
21 -59.0393 22 -59.0497 23 -75.6094 24 -75.9149 25 -81.4927
26 -80.9645 27 -80.9551 28 -81.0791 29 -81.0660 30 -43.2023
31 -43.2135 32 -42.3163 33 -42.4143 34 -42.5426 35 -42.2858
36 -42.3296 37 -42.2679 38 -42.2827 39 -42.4818 40 -45.4771
41 -42.2288
E-fermi : -5.7542 XC(G=0): -0.1214 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4657 2.00000
2 -27.3590 2.00000
3 -27.0054 2.00000
4 -26.8949 2.00000
5 -26.8840 2.00000
6 -24.7869 2.00000
7 -24.5331 2.00000
8 -22.8822 2.00000
9 -21.7637 2.00000
10 -21.3837 2.00000
11 -20.7100 2.00000
12 -20.1327 2.00000
13 -19.2523 2.00000
14 -18.9347 2.00000
15 -18.6926 2.00000
16 -18.5024 2.00000
17 -17.6586 2.00000
18 -17.6230 2.00000
19 -16.8238 2.00000
20 -16.0826 2.00000
21 -15.9749 2.00000
22 -15.3567 2.00000
23 -15.2852 2.00000
24 -15.0734 2.00000
25 -14.9665 2.00000
26 -14.4116 2.00000
27 -13.7769 2.00000
28 -13.6307 2.00000
29 -13.3049 2.00000
30 -12.9281 2.00000
31 -12.5279 2.00000
32 -12.3908 2.00000
33 -12.2049 2.00000
34 -11.9832 2.00000
35 -11.9268 2.00000
36 -11.8781 2.00000
37 -11.8259 2.00000
38 -11.5063 2.00000
39 -11.3905 2.00000
40 -11.2024 2.00000
41 -11.1918 2.00000
42 -11.0587 2.00000
43 -10.9584 2.00000
44 -10.8010 2.00000
45 -10.6830 2.00000
46 -10.5466 2.00000
47 -10.4963 2.00000
48 -10.3691 2.00000
49 -10.3461 2.00000
50 -10.2076 2.00000
51 -10.1390 2.00000
52 -9.8901 2.00000
53 -9.4557 2.00000
54 -9.1277 2.00000
55 -9.0389 2.00000
56 -8.8189 2.00000
57 -8.5294 2.00000
58 -8.0781 2.00000
59 -7.8671 2.00000
60 -7.7732 2.00000
61 -7.6283 2.00000
62 -7.4014 2.00000
63 -7.2422 2.00000
64 -7.1097 2.00000
65 -6.7553 2.00000
66 -6.7246 2.00000
67 -6.6536 2.00000
68 -6.5336 2.00000
69 -6.2660 2.00177
70 -5.9218 1.99823
71 -4.2869 -0.00000
72 -3.2839 -0.00000
73 -2.9765 -0.00000
74 -1.7276 -0.00000
75 -1.5622 -0.00000
76 -1.3252 -0.00000
77 -1.2949 -0.00000
78 -0.8094 -0.00000
79 -0.5836 -0.00000
80 -0.4430 -0.00000
81 -0.2358 0.00000
82 -0.1844 0.00000
83 -0.1430 0.00000
84 -0.1109 0.00000
85 -0.0484 0.00000
86 -0.0373 0.00000
87 0.0115 0.00000
88 0.0410 0.00000
89 0.0731 0.00000
90 0.0899 0.00000
91 0.1034 0.00000
92 0.1153 0.00000
93 0.1176 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.983 -4.277 -0.078 -0.189 -0.564 -0.014 -0.043 -0.127
-4.277 2.190 0.101 0.108 0.372 0.010 0.027 0.081
-0.078 0.101 1.584 -0.157 0.012 0.147 -0.029 -0.010
-0.189 0.108 -0.157 1.279 0.292 -0.028 0.103 0.049
-0.564 0.372 0.012 0.292 1.902 -0.009 0.049 0.197
-0.014 0.010 0.147 -0.028 -0.009 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10319.36482 11847.18826 48.89701 4749.39559 -3439.14463 732.35131
Hartree 11233.81996 12858.49224 3057.35572 4601.17799 -2579.06859 286.79513
E(xc) -555.18099 -556.05888 -564.44203 -0.54145 -3.99571 2.38626
Local -23052.76655-26244.06376 -4758.91280 -9388.49901 5944.95206 -975.53043
n-local -261.33113 -259.47503 -246.46325 3.99369 6.67286 -7.59527
augment 27.55035 29.43683 27.20053 1.76142 0.40795 0.13447
Kinetic 2280.35344 2315.82669 2427.42313 32.59361 69.59972 -38.44993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7902477 -7.2537925 -7.5418299 -0.1181596 -0.5763276 0.0915348
in kB -0.1699872 -0.1815916 -0.1888023 -0.0029580 -0.0144278 0.0022915
external PRESSURE = -0.1801270 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.423E+02 0.287E+02 -.109E+03 -.388E+02 -.289E+02 -.257E+01 -.357E+01 0.247E+00 0.723E-03 -.399E-03 0.499E-03
0.122E+03 -.189E+01 0.502E+02 -.122E+03 0.289E+01 -.507E+02 0.280E+00 -.986E+00 0.451E+00 0.364E-03 -.653E-03 0.794E-03
-.418E+02 0.111E+03 -.492E+02 0.429E+02 -.111E+03 0.496E+02 -.101E+01 -.554E-01 -.350E+00 -.113E-02 -.180E-03 -.430E-03
0.515E+01 0.118E+03 -.369E+02 -.258E+01 -.114E+03 0.366E+02 -.258E+01 -.352E+01 0.264E+00 -.291E-03 -.326E-03 -.914E-03
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.247E+01 0.172E+01 -.148E+01 0.235E-03 0.305E-03 0.196E-03
-.524E+02 0.101E+03 -.464E+02 0.526E+02 -.102E+03 0.468E+02 -.221E+00 0.113E+01 -.382E+00 -.473E-03 0.753E-03 0.837E-03
0.116E+03 -.169E+02 0.549E+02 -.117E+03 0.168E+02 -.554E+02 0.117E+01 0.123E+00 0.384E+00 0.166E-03 0.725E-03 0.102E-02
0.207E+03 -.769E+02 0.107E+03 -.209E+03 0.785E+02 -.108E+03 0.247E+01 -.164E+01 0.146E+01 -.580E-03 0.684E-03 0.641E-03
0.950E+02 -.983E+01 0.424E+02 -.970E+02 0.592E+01 -.421E+02 0.199E+01 0.389E+01 -.226E+00 -.126E-02 0.285E-03 -.158E-04
-.381E+02 0.820E+02 -.427E+02 0.351E+02 -.852E+02 0.425E+02 0.302E+01 0.315E+01 0.144E+00 -.831E-03 -.306E-03 0.214E-02
-.184E+02 -.462E+02 -.960E+01 0.223E+02 0.518E+02 0.958E+01 -.390E+01 -.551E+01 0.477E-01 -.116E-03 0.737E-03 0.200E-03
0.159E+03 -.149E+03 0.138E+02 -.161E+03 0.150E+03 -.141E+02 0.257E+01 -.120E+01 0.325E+00 -.218E-02 0.175E-02 0.285E-03
0.135E+03 -.209E+03 0.796E+01 -.136E+03 0.211E+03 -.841E+01 0.721E+00 -.144E+01 0.459E+00 -.192E-02 0.193E-03 -.810E-03
0.265E+01 -.593E+02 -.604E+02 -.638E+01 0.539E+02 0.600E+02 0.370E+01 0.539E+01 0.509E+00 -.697E-03 -.176E-02 -.191E-02
-.194E+03 0.484E+02 -.881E+02 0.195E+03 -.487E+02 0.887E+02 -.133E+01 0.298E+00 -.622E+00 0.670E-03 -.180E-02 -.222E-02
-.168E+03 0.924E+02 -.515E+02 0.170E+03 -.946E+02 0.520E+02 -.197E+01 0.219E+01 -.440E+00 0.217E-02 -.271E-03 -.109E-02
-.807E+02 -.105E+03 0.332E+01 0.849E+02 0.106E+03 -.871E+01 -.420E+01 -.588E+00 0.540E+01 0.973E-03 -.158E-02 -.543E-02
0.709E+02 -.213E+03 0.759E+02 -.721E+02 0.214E+03 -.763E+02 0.116E+01 -.100E+01 0.357E+00 -.441E-03 -.299E-02 -.317E-02
-.214E+02 -.184E+03 0.182E+03 0.215E+02 0.184E+03 -.183E+03 -.155E+00 -.672E+00 0.900E+00 0.791E-03 -.905E-03 -.650E-03
-.172E+03 -.588E+02 0.189E+03 0.173E+03 0.589E+02 -.190E+03 -.635E+00 -.320E-01 0.997E+00 0.122E-02 0.181E-02 0.129E-02
-.238E+03 0.611E+02 0.561E+02 0.239E+03 -.615E+02 -.565E+02 -.970E+00 0.382E+00 0.471E+00 0.196E-03 0.166E-02 -.695E-03
-.190E+03 0.595E+02 -.722E+02 0.191E+03 -.602E+02 0.730E+02 -.920E+00 0.718E+00 -.807E+00 -.618E-03 -.790E-03 -.354E-02
0.210E+03 0.291E+03 -.191E+02 -.212E+03 -.293E+03 0.190E+02 0.129E+01 0.203E+01 0.169E+00 0.593E-03 -.152E-02 -.543E-03
-.271E+02 -.521E+02 -.314E+01 0.282E+02 0.539E+02 0.310E+01 -.105E+01 -.181E+01 0.460E-01 -.133E-02 0.298E-03 0.166E-02
-.270E+02 -.303E+03 -.253E+03 0.218E+02 0.334E+03 0.282E+03 0.513E+01 -.311E+02 -.299E+02 -.300E-03 -.169E-02 -.387E-02
0.471E+03 0.695E+01 0.176E+03 -.522E+03 0.366E+01 -.199E+03 0.504E+02 -.106E+02 0.226E+02 -.207E-02 0.842E-03 0.441E-03
-.153E+03 0.431E+03 -.209E+03 0.180E+03 -.472E+03 0.234E+03 -.277E+02 0.419E+02 -.253E+02 0.118E-02 -.134E-02 -.294E-02
0.345E+03 -.305E+03 0.234E+03 -.375E+03 0.346E+03 -.258E+03 0.300E+02 -.405E+02 0.242E+02 0.436E-03 0.725E-03 -.329E-02
-.402E+03 0.225E+03 -.226E+03 0.450E+03 -.240E+03 0.249E+03 -.486E+02 0.153E+02 -.224E+02 -.276E-02 0.247E-02 0.921E-02
-.682E+02 0.617E+02 -.455E+02 0.725E+02 -.647E+02 0.481E+02 -.440E+01 0.296E+01 -.263E+01 0.369E-04 -.404E-04 -.364E-04
0.823E+02 -.422E+02 0.450E+02 -.867E+02 0.452E+02 -.476E+02 0.435E+01 -.303E+01 0.260E+01 -.179E-03 0.236E-03 0.478E-04
0.788E+02 -.549E+02 0.107E+02 -.847E+02 0.555E+02 -.119E+02 0.588E+01 -.539E+00 0.115E+01 -.209E-04 0.232E-03 0.892E-04
0.527E+02 -.891E+02 0.104E+02 -.550E+02 0.943E+02 -.114E+02 0.224E+01 -.520E+01 0.102E+01 -.292E-03 0.339E-04 -.220E-03
-.885E+02 0.239E+02 -.361E+02 0.941E+02 -.245E+02 0.373E+02 -.562E+01 0.570E+00 -.124E+01 0.123E-03 -.269E-03 -.480E-03
-.738E+02 0.547E+02 -.188E+02 0.762E+02 -.601E+02 0.200E+02 -.238E+01 0.542E+01 -.121E+01 0.221E-03 0.205E-03 -.330E-03
0.559E+02 -.767E+02 0.129E+02 -.606E+02 0.798E+02 -.125E+02 0.474E+01 -.322E+01 -.462E+00 -.562E-04 -.333E-03 -.528E-03
0.619E+01 -.680E+02 0.678E+02 -.732E+01 0.720E+02 -.719E+02 0.110E+01 -.395E+01 0.404E+01 0.184E-03 -.323E-03 0.119E-03
-.862E+02 0.385E+02 0.123E+02 0.910E+02 -.417E+02 -.126E+02 -.477E+01 0.319E+01 0.280E+00 -.168E-03 0.305E-03 -.443E-04
-.614E+02 0.410E+02 -.533E+02 0.627E+02 -.446E+02 0.575E+02 -.130E+01 0.367E+01 -.423E+01 0.829E-05 -.241E-03 -.486E-03
0.748E+02 0.102E+03 -.830E+01 -.793E+02 -.108E+03 0.882E+01 0.445E+01 0.602E+01 -.514E+00 0.273E-03 0.166E-03 -.218E-04
-.609E+02 -.147E+02 0.726E+02 0.645E+02 0.153E+02 -.772E+02 -.352E+01 -.493E+00 0.454E+01 -.943E-04 0.201E-03 0.542E-03
-----------------------------------------------------------------------------------------------
-.439E+01 0.205E+02 0.192E+02 -.199E-12 -.355E-14 -.284E-12 0.442E+01 -.205E+02 -.192E+02 -.725E-02 -.308E-02 -.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27258 5.57163 0.25290 -0.033213 -0.033036 -0.001651
20.45096 6.48831 0.38313 -0.058742 0.017818 -0.031666
21.48783 5.77821 1.00995 0.066940 -0.047921 0.034910
21.00319 4.39417 1.31005 -0.016294 -0.028556 -0.004764
22.73022 6.34869 1.28238 -0.067075 -0.017657 -0.019510
22.85266 7.68044 0.89665 0.059812 -0.044297 0.048608
21.82282 8.39372 0.28439 -0.090046 0.024548 -0.042206
20.58318 7.82310 39.99611 0.028343 -0.022369 0.023444
22.29455 9.78739 0.05329 0.005980 -0.019662 0.022594
24.01756 8.58320 1.07011 0.014317 0.003092 0.036063
24.44627 11.03137 0.58353 -0.007274 0.039410 0.021806
23.89235 12.30620 0.36709 0.072281 0.037828 0.006324
24.71126 13.43710 0.37160 -0.015122 -0.019541 0.005453
26.08267 13.32032 0.61023 -0.036630 -0.042184 0.014700
26.62567 12.05934 0.86608 0.035277 0.003602 0.001690
25.82327 10.92215 0.84064 0.022241 0.034233 -0.015820
27.78344 14.62646 39.58750 0.000483 -0.004545 0.008170
27.51393 15.58716 38.60980 -0.002968 -0.021237 -0.013601
28.39297 15.73829 37.53425 -0.010490 -0.000914 0.022108
29.53042 14.93389 37.43168 -0.013245 0.047910 0.043676
29.81838 14.01559 38.44232 0.010203 -0.008296 0.024610
28.95643 13.86796 39.53152 -0.021806 -0.011522 0.008158
19.68860 4.35984 0.82552 0.067181 0.100697 -0.010417
23.62588 9.85941 0.56783 0.004162 -0.012158 -0.000890
26.85942 14.47882 0.63335 -0.010076 -0.005040 -0.102869
18.17353 5.78590 39.76587 0.014248 0.022372 -0.001127
21.59128 3.47448 1.85787 0.014854 0.014237 -0.013401
21.65952 10.69037 39.53173 0.017149 0.018627 -0.012313
25.09575 8.27504 1.55717 -0.031369 0.051962 0.030422
23.54080 5.80176 1.76685 -0.019855 -0.000462 -0.004211
19.77786 8.38206 39.51569 0.010445 -0.024056 0.011118
22.83052 12.41234 0.17056 -0.040515 0.024332 -0.014384
24.28252 14.42281 0.17741 0.021523 -0.034568 0.035802
27.68569 11.95616 1.09499 -0.035420 -0.023748 -0.002568
26.26136 9.95117 1.04741 0.033832 -0.001789 -0.013785
26.61368 16.19928 38.69361 0.006436 -0.037737 0.006031
28.18210 16.48636 36.76879 -0.029657 0.006835 -0.036860
30.72454 13.40881 38.39047 0.000281 -0.002336 -0.004737
29.19502 13.16780 0.33197 0.007673 0.021122 -0.028204
19.08587 3.54437 0.89553 -0.021599 -0.049550 -0.002165
30.19579 15.02886 36.57397 0.047737 0.044557 -0.028535
-----------------------------------------------------------------------------------
total drift: 0.029680 -0.027563 0.030586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3410397388 eV
energy without entropy= -292.3533156746 energy(sigma->0) = -292.34513172
d Force = 0.5249581E-03[ 0.259E-03, 0.790E-03] d Energy = 0.5506281E-03-0.257E-04
d Force = 0.6853367E-01[ 0.716E-01, 0.655E-01] d Ewald = 0.6853390E-01-0.231E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1132328E-02 (-0.4021346E-01)
number of electron 140.0000031 magnetization
augmentation part 5.9236791 magnetization
free energy = -0.292342168997E+03 energy without entropy= -0.292354379669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5777707E-03 (-0.8694503E-03)
number of electron 140.0000031 magnetization
augmentation part 5.9236844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
0.9911
free energy = -0.292342746768E+03 energy without entropy= -0.292354948500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3197115E-04 (-0.2428841E-04)
number of electron 140.0000031 magnetization
augmentation part 5.9235459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
0.9769 2.0739
free energy = -0.292342714797E+03 energy without entropy= -0.292354935196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7777759E-04 (-0.1563193E-04)
number of electron 140.0000031 magnetization
augmentation part 5.9236879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
2.2448 0.9187 0.9187
free energy = -0.292342792574E+03 energy without entropy= -0.292355028967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3172339E-05 (-0.2806158E-05)
number of electron 140.0000031 magnetization
augmentation part 5.9236879 magnetization
free energy = -0.292342795747E+03 energy without entropy= -0.292355024472E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3737 2 -60.4725 3 -60.4605 4 -62.3620 5 -60.3445
6 -60.4548 7 -60.4731 8 -60.3700 9 -62.4054 10 -62.3872
11 -60.4209 12 -59.2110 13 -59.1538 14 -60.4857 15 -59.1687
16 -59.1815 17 -60.3816 18 -59.0014 19 -59.0234 20 -58.9237
21 -59.0378 22 -59.0481 23 -75.6205 24 -75.9086 25 -81.4896
26 -80.9650 27 -80.9572 28 -81.0737 29 -81.0679 30 -43.1978
31 -43.2086 32 -42.3171 33 -42.4191 34 -42.5486 35 -42.2913
36 -42.3269 37 -42.2683 38 -42.2863 39 -42.4798 40 -45.4740
41 -42.2240
E-fermi : -5.7500 XC(G=0): -0.1213 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4611 2.00000
2 -27.3636 2.00000
3 -27.0030 2.00000
4 -26.8916 2.00000
5 -26.8853 2.00000
6 -24.7781 2.00000
7 -24.5468 2.00000
8 -22.8783 2.00000
9 -21.7652 2.00000
10 -21.3846 2.00000
11 -20.7067 2.00000
12 -20.1331 2.00000
13 -19.2487 2.00000
14 -18.9431 2.00000
15 -18.6937 2.00000
16 -18.5012 2.00000
17 -17.6644 2.00000
18 -17.6193 2.00000
19 -16.8299 2.00000
20 -16.0811 2.00000
21 -15.9791 2.00000
22 -15.3590 2.00000
23 -15.2810 2.00000
24 -15.0719 2.00000
25 -14.9648 2.00000
26 -14.4144 2.00000
27 -13.7795 2.00000
28 -13.6317 2.00000
29 -13.3015 2.00000
30 -12.9230 2.00000
31 -12.5246 2.00000
32 -12.3889 2.00000
33 -12.2097 2.00000
34 -11.9829 2.00000
35 -11.9227 2.00000
36 -11.8756 2.00000
37 -11.8267 2.00000
38 -11.5088 2.00000
39 -11.3884 2.00000
40 -11.2051 2.00000
41 -11.1896 2.00000
42 -11.0609 2.00000
43 -10.9578 2.00000
44 -10.8006 2.00000
45 -10.6879 2.00000
46 -10.5500 2.00000
47 -10.4962 2.00000
48 -10.3710 2.00000
49 -10.3487 2.00000
50 -10.2054 2.00000
51 -10.1368 2.00000
52 -9.8815 2.00000
53 -9.4560 2.00000
54 -9.1293 2.00000
55 -9.0356 2.00000
56 -8.8190 2.00000
57 -8.5294 2.00000
58 -8.0761 2.00000
59 -7.8671 2.00000
60 -7.7745 2.00000
61 -7.6298 2.00000
62 -7.3992 2.00000
63 -7.2412 2.00000
64 -7.1081 2.00000
65 -6.7579 2.00000
66 -6.7298 2.00000
67 -6.6552 2.00000
68 -6.5345 2.00000
69 -6.2653 2.00164
70 -5.9177 1.99836
71 -4.2904 -0.00000
72 -3.2791 -0.00000
73 -2.9778 -0.00000
74 -1.7252 -0.00000
75 -1.5612 -0.00000
76 -1.3225 -0.00000
77 -1.2929 -0.00000
78 -0.8103 -0.00000
79 -0.5860 -0.00000
80 -0.4464 -0.00000
81 -0.2379 0.00000
82 -0.1806 0.00000
83 -0.1445 0.00000
84 -0.1144 0.00000
85 -0.0478 0.00000
86 -0.0348 0.00000
87 0.0115 0.00000
88 0.0408 0.00000
89 0.0726 0.00000
90 0.0886 0.00000
91 0.1032 0.00000
92 0.1152 0.00000
93 0.1180 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.001 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.987 -4.279 -0.081 -0.187 -0.561 -0.014 -0.043 -0.126
-4.279 2.192 0.102 0.107 0.370 0.010 0.027 0.080
-0.081 0.102 1.585 -0.157 0.011 0.147 -0.029 -0.010
-0.187 0.107 -0.157 1.279 0.292 -0.028 0.103 0.049
-0.561 0.370 0.011 0.292 1.901 -0.010 0.049 0.197
-0.014 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10321.19433 11846.31695 49.12410 4750.41236 -3441.84165 732.83095
Hartree 11234.81884 12857.98346 3058.06621 4601.65594 -2581.03055 287.30066
E(xc) -555.18805 -556.07280 -564.45591 -0.53895 -3.99960 2.38644
Local -23055.46406-26242.71241 -4759.92221 -9389.91494 5949.53539 -976.53306
n-local -261.33830 -259.49766 -246.48723 3.97172 6.67651 -7.59350
augment 27.54718 29.43836 27.19795 1.76320 0.41106 0.13449
Kinetic 2280.26748 2316.01891 2427.54487 32.67873 69.69400 -38.49404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7627268 -7.1253356 -7.5323589 0.0280536 -0.5548437 0.0319412
in kB -0.1692982 -0.1783758 -0.1885652 0.0007023 -0.0138900 0.0007996
external PRESSURE = -0.1787464 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.423E+02 0.288E+02 -.109E+03 -.387E+02 -.290E+02 -.255E+01 -.356E+01 0.249E+00 0.387E-03 -.257E-02 0.991E-03
0.122E+03 -.197E+01 0.502E+02 -.122E+03 0.296E+01 -.507E+02 0.301E+00 -.979E+00 0.460E+00 -.158E-02 -.248E-02 0.754E-03
-.418E+02 0.111E+03 -.492E+02 0.428E+02 -.111E+03 0.496E+02 -.102E+01 -.364E-01 -.364E+00 -.877E-03 -.297E-02 0.449E-03
0.512E+01 0.118E+03 -.369E+02 -.251E+01 -.114E+03 0.367E+02 -.258E+01 -.349E+01 0.258E+00 -.148E-02 -.119E-02 -.175E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.245E+01 0.171E+01 -.146E+01 -.481E-03 -.155E-02 0.776E-03
-.523E+02 0.101E+03 -.463E+02 0.525E+02 -.102E+03 0.467E+02 -.244E+00 0.113E+01 -.392E+00 0.691E-03 -.832E-03 0.276E-02
0.116E+03 -.169E+02 0.549E+02 -.117E+03 0.167E+02 -.553E+02 0.120E+01 0.114E+00 0.403E+00 -.203E-02 0.587E-04 0.113E-02
0.207E+03 -.768E+02 0.107E+03 -.209E+03 0.784E+02 -.108E+03 0.245E+01 -.163E+01 0.145E+01 -.120E-02 -.192E-03 0.118E-02
0.951E+02 -.999E+01 0.422E+02 -.971E+02 0.612E+01 -.420E+02 0.200E+01 0.389E+01 -.235E+00 -.178E-02 -.375E-03 0.381E-03
-.380E+02 0.820E+02 -.426E+02 0.349E+02 -.851E+02 0.425E+02 0.301E+01 0.315E+01 0.148E+00 0.641E-03 -.139E-02 0.481E-02
-.183E+02 -.461E+02 -.974E+01 0.222E+02 0.516E+02 0.972E+01 -.390E+01 -.552E+01 0.511E-01 0.173E-02 0.316E-02 0.101E-02
0.159E+03 -.149E+03 0.135E+02 -.161E+03 0.150E+03 -.138E+02 0.257E+01 -.122E+01 0.325E+00 0.677E-03 0.412E-02 0.148E-02
0.135E+03 -.209E+03 0.784E+01 -.136E+03 0.211E+03 -.829E+01 0.745E+00 -.144E+01 0.466E+00 -.237E-02 -.154E-02 -.100E-04
0.262E+01 -.595E+02 -.607E+02 -.634E+01 0.541E+02 0.602E+02 0.372E+01 0.540E+01 0.493E+00 -.285E-02 -.529E-02 -.209E-02
-.194E+03 0.484E+02 -.880E+02 0.195E+03 -.487E+02 0.886E+02 -.134E+01 0.306E+00 -.621E+00 0.230E-03 -.264E-02 -.248E-02
-.168E+03 0.928E+02 -.514E+02 0.170E+03 -.949E+02 0.518E+02 -.198E+01 0.219E+01 -.440E+00 0.403E-02 0.148E-02 -.112E-02
-.808E+02 -.105E+03 0.341E+01 0.850E+02 0.106E+03 -.879E+01 -.421E+01 -.599E+00 0.539E+01 0.116E-02 -.323E-02 -.756E-02
0.712E+02 -.212E+03 0.763E+02 -.723E+02 0.213E+03 -.766E+02 0.116E+01 -.986E+00 0.368E+00 -.823E-03 -.507E-02 -.420E-02
-.214E+02 -.184E+03 0.182E+03 0.215E+02 0.185E+03 -.183E+03 -.165E+00 -.673E+00 0.894E+00 0.135E-03 -.183E-02 0.704E-03
-.173E+03 -.592E+02 0.188E+03 0.173E+03 0.592E+02 -.189E+03 -.625E+00 -.345E-01 0.989E+00 0.549E-03 0.300E-02 0.345E-02
-.238E+03 0.608E+02 0.560E+02 0.239E+03 -.612E+02 -.564E+02 -.981E+00 0.382E+00 0.463E+00 -.315E-03 0.160E-02 0.102E-02
-.190E+03 0.598E+02 -.720E+02 0.191E+03 -.605E+02 0.728E+02 -.905E+00 0.719E+00 -.797E+00 -.160E-02 -.190E-02 -.378E-02
0.210E+03 0.291E+03 -.190E+02 -.212E+03 -.293E+03 0.188E+02 0.128E+01 0.202E+01 0.174E+00 0.318E-02 0.115E-02 -.152E-02
-.272E+02 -.520E+02 -.322E+01 0.282E+02 0.538E+02 0.317E+01 -.106E+01 -.179E+01 0.506E-01 -.155E-03 -.852E-03 0.372E-02
-.268E+02 -.303E+03 -.252E+03 0.216E+02 0.334E+03 0.282E+03 0.517E+01 -.311E+02 -.299E+02 -.128E-02 -.400E-02 -.864E-02
0.471E+03 0.685E+01 0.176E+03 -.522E+03 0.381E+01 -.199E+03 0.504E+02 -.107E+02 0.226E+02 -.566E-03 -.436E-03 0.207E-02
-.153E+03 0.431E+03 -.209E+03 0.181E+03 -.473E+03 0.234E+03 -.278E+02 0.419E+02 -.253E+02 0.726E-03 -.896E-03 -.595E-02
0.345E+03 -.305E+03 0.234E+03 -.374E+03 0.345E+03 -.258E+03 0.299E+02 -.404E+02 0.242E+02 0.938E-03 0.158E-02 -.584E-02
-.401E+03 0.225E+03 -.227E+03 0.450E+03 -.240E+03 0.250E+03 -.486E+02 0.153E+02 -.225E+02 -.823E-02 0.522E-02 0.153E-01
-.682E+02 0.617E+02 -.455E+02 0.725E+02 -.647E+02 0.481E+02 -.440E+01 0.296E+01 -.263E+01 -.140E-03 -.219E-03 -.332E-04
0.823E+02 -.422E+02 0.450E+02 -.867E+02 0.452E+02 -.475E+02 0.435E+01 -.303E+01 0.260E+01 -.248E-03 -.125E-03 0.208E-03
0.788E+02 -.549E+02 0.107E+02 -.847E+02 0.555E+02 -.118E+02 0.588E+01 -.541E+00 0.115E+01 0.419E-03 0.565E-03 0.312E-03
0.527E+02 -.892E+02 0.105E+02 -.549E+02 0.944E+02 -.115E+02 0.224E+01 -.521E+01 0.103E+01 -.266E-03 -.455E-03 -.250E-04
-.885E+02 0.239E+02 -.360E+02 0.941E+02 -.245E+02 0.372E+02 -.562E+01 0.569E+00 -.123E+01 -.336E-03 -.456E-03 -.520E-03
-.738E+02 0.547E+02 -.187E+02 0.762E+02 -.602E+02 0.199E+02 -.238E+01 0.542E+01 -.120E+01 0.445E-03 0.415E-03 -.328E-03
0.560E+02 -.765E+02 0.130E+02 -.607E+02 0.797E+02 -.126E+02 0.474E+01 -.321E+01 -.461E+00 -.941E-04 -.607E-03 -.631E-03
0.625E+01 -.681E+02 0.678E+02 -.739E+01 0.720E+02 -.719E+02 0.111E+01 -.395E+01 0.404E+01 0.127E-03 -.436E-03 0.237E-03
-.862E+02 0.385E+02 0.123E+02 0.910E+02 -.417E+02 -.126E+02 -.478E+01 0.319E+01 0.279E+00 -.178E-03 0.193E-03 0.186E-03
-.614E+02 0.411E+02 -.532E+02 0.627E+02 -.447E+02 0.574E+02 -.130E+01 0.367E+01 -.422E+01 -.174E-03 -.367E-03 -.558E-03
0.748E+02 0.102E+03 -.827E+01 -.792E+02 -.108E+03 0.878E+01 0.444E+01 0.601E+01 -.512E+00 0.276E-03 0.929E-04 -.494E-04
-.610E+02 -.149E+02 0.725E+02 0.646E+02 0.155E+02 -.770E+02 -.352E+01 -.507E+00 0.453E+01 0.725E-04 0.293E-03 0.518E-03
-----------------------------------------------------------------------------------------------
-.425E+01 0.206E+02 0.192E+02 0.242E-12 -.188E-12 -.995E-13 0.429E+01 -.206E+02 -.192E+02 -.126E-01 -.210E-01 -.362E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27225 5.57118 0.25302 -0.030682 0.025008 -0.022404
20.45043 6.48832 0.38301 -0.021923 0.008163 -0.011689
21.48805 5.77788 1.01002 0.021744 -0.026521 0.007029
21.00312 4.39367 1.30917 0.031407 0.011843 -0.000013
22.72961 6.34894 1.28219 -0.032071 -0.024872 -0.001191
22.85343 7.68066 0.89778 -0.000028 -0.020001 0.015671
21.82248 8.39450 0.28438 -0.020821 -0.012324 0.002204
20.58368 7.82327 39.99685 -0.006863 -0.020559 0.006461
22.29460 9.78737 0.05368 0.008031 0.021890 0.000073
24.01785 8.58327 1.07270 -0.021440 0.030262 0.017260
24.44671 11.03230 0.58442 -0.009970 0.005682 0.025180
23.89183 12.30701 0.36819 0.052382 -0.009201 0.008042
24.71014 13.43675 0.37203 0.024005 0.001143 0.011028
26.08144 13.31877 0.61025 -0.002582 -0.007098 0.006551
26.62641 12.05864 0.86542 0.024833 0.022519 -0.000815
25.82455 10.92196 0.84052 -0.026288 0.028854 -0.025218
27.78278 14.62478 39.58625 -0.013115 -0.009356 0.006203
27.51262 15.58465 38.60826 -0.014917 -0.008995 -0.003168
28.39275 15.73840 37.53449 -0.023289 0.006856 0.013093
29.53136 14.93633 37.43299 0.014929 0.038238 0.028970
29.81905 14.01680 38.44264 -0.005495 -0.001219 0.017604
28.95551 13.86661 39.53016 -0.001596 -0.022011 0.018972
19.68983 4.36094 0.82478 -0.005553 0.005727 -0.004270
23.62604 9.85953 0.56899 0.006690 -0.001275 0.000034
26.85868 14.47765 0.63145 -0.025487 -0.014466 -0.089177
18.17302 5.78630 39.76615 0.025504 0.005034 0.009246
21.59216 3.47451 1.85655 0.008103 -0.004938 -0.010177
21.66070 10.69072 39.53004 0.034320 -0.011181 0.007230
25.09496 8.27646 1.56178 -0.001052 0.042938 0.046295
23.54013 5.80172 1.76668 -0.021009 -0.000258 -0.004541
19.77823 8.38247 39.51652 0.012913 -0.026298 0.012452
22.82997 12.41337 0.17165 -0.038977 0.017083 -0.012613
24.28264 14.42249 0.17718 0.017305 -0.024271 0.035323
27.68650 11.95580 1.09263 -0.026737 -0.020672 0.000286
26.26310 9.95130 1.04637 0.030742 -0.012890 -0.012575
26.61074 16.19456 38.69186 0.010593 -0.036353 0.003235
28.18076 16.48610 36.76915 -0.027073 0.010596 -0.040588
30.72506 13.41062 38.39089 0.014002 -0.009182 -0.005666
29.19387 13.16506 0.32979 0.006308 0.028091 -0.033138
19.08693 3.54470 0.89467 -0.005541 -0.027089 -0.004535
30.19835 15.03395 36.57626 0.038696 0.041102 -0.016663
-----------------------------------------------------------------------------------
total drift: 0.029249 -0.024618 0.035085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3427957467 eV
energy without entropy= -292.3550244724 energy(sigma->0) = -292.34687199
d Force = 0.1728347E-02[ 0.127E-02, 0.219E-02] d Energy = 0.1756008E-02-0.277E-04
d Force =-0.1185424E+01[-0.118E+01,-0.119E+01] d Ewald =-0.1185425E+01 0.553E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001756 1 .order -0.001728 -0.002192 -0.001265
(g-gl).g = 0.603E-02 g.g = 0.590E-02 gl.gl = 0.619E-02
g(Force) = 0.590E-02 g(Stress)= 0.000E+00 ortho = 0.116E-02
gamma = 0.97424
trial = 0.31159
opt step = 0.73700 (harmonic = 0.73700) maximal distance =0.01205569
next E = -292.343632 (d E = -0.00259)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2792131E-03 (-0.7492381E-01)
number of electron 140.0000024 magnetization
augmentation part 5.9240460 magnetization
free energy = -0.292342513361E+03 energy without entropy= -0.292354660959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1094844E-02 (-0.1628625E-02)
number of electron 140.0000024 magnetization
augmentation part 5.9240879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9876
0.9876
free energy = -0.292343608205E+03 energy without entropy= -0.292355745143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6415772E-04 (-0.4518861E-04)
number of electron 140.0000024 magnetization
augmentation part 5.9238826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
0.9756 2.0796
free energy = -0.292343544047E+03 energy without entropy= -0.292355704491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1265869E-03 (-0.2953809E-04)
number of electron 140.0000024 magnetization
augmentation part 5.9240687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
2.2468 0.9161 0.9161
free energy = -0.292343670634E+03 energy without entropy= -0.292355852030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4370027E-05 (-0.5468285E-05)
number of electron 140.0000024 magnetization
augmentation part 5.9240687 magnetization
free energy = -0.292343675004E+03 energy without entropy= -0.292355847032E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3776 2 -60.4700 3 -60.4568 4 -62.3655 5 -60.3409
6 -60.4541 7 -60.4725 8 -60.3674 9 -62.4014 10 -62.3864
11 -60.4210 12 -59.2112 13 -59.1528 14 -60.4846 15 -59.1686
16 -59.1835 17 -60.3775 18 -58.9970 19 -59.0200 20 -58.9220
21 -59.0354 22 -59.0459 23 -75.6360 24 -75.8997 25 -81.4846
26 -80.9664 27 -80.9607 28 -81.0662 29 -81.0706 30 -43.1917
31 -43.2018 32 -42.3178 33 -42.4255 34 -42.5567 35 -42.2986
36 -42.3225 37 -42.2680 38 -42.2907 39 -42.4765 40 -45.4701
41 -42.2165
E-fermi : -5.7442 XC(G=0): -0.1232 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4551 2.00000
2 -27.3705 2.00000
3 -26.9993 2.00000
4 -26.8875 2.00000
5 -26.8867 2.00000
6 -24.7659 2.00000
7 -24.5660 2.00000
8 -22.8729 2.00000
9 -21.7673 2.00000
10 -21.3853 2.00000
11 -20.7023 2.00000
12 -20.1339 2.00000
13 -19.2438 2.00000
14 -18.9547 2.00000
15 -18.6947 2.00000
16 -18.4993 2.00000
17 -17.6727 2.00000
18 -17.6142 2.00000
19 -16.8387 2.00000
20 -16.0790 2.00000
21 -15.9846 2.00000
22 -15.3620 2.00000
23 -15.2753 2.00000
24 -15.0699 2.00000
25 -14.9618 2.00000
26 -14.4181 2.00000
27 -13.7832 2.00000
28 -13.6328 2.00000
29 -13.2969 2.00000
30 -12.9162 2.00000
31 -12.5203 2.00000
32 -12.3859 2.00000
33 -12.2166 2.00000
34 -11.9826 2.00000
35 -11.9168 2.00000
36 -11.8724 2.00000
37 -11.8280 2.00000
38 -11.5121 2.00000
39 -11.3851 2.00000
40 -11.2087 2.00000
41 -11.1870 2.00000
42 -11.0640 2.00000
43 -10.9568 2.00000
44 -10.7998 2.00000
45 -10.6947 2.00000
46 -10.5547 2.00000
47 -10.4959 2.00000
48 -10.3741 2.00000
49 -10.3517 2.00000
50 -10.2024 2.00000
51 -10.1338 2.00000
52 -9.8698 2.00000
53 -9.4565 2.00000
54 -9.1311 2.00000
55 -9.0306 2.00000
56 -8.8185 2.00000
57 -8.5289 2.00000
58 -8.0732 2.00000
59 -7.8677 2.00000
60 -7.7763 2.00000
61 -7.6317 2.00000
62 -7.3967 2.00000
63 -7.2399 2.00000
64 -7.1056 2.00000
65 -6.7618 2.00000
66 -6.7370 2.00000
67 -6.6575 2.00000
68 -6.5352 2.00000
69 -6.2639 2.00147
70 -5.9119 1.99853
71 -4.2954 -0.00000
72 -3.2728 -0.00000
73 -2.9799 -0.00000
74 -1.7217 -0.00000
75 -1.5599 -0.00000
76 -1.3186 -0.00000
77 -1.2896 -0.00000
78 -0.8111 -0.00000
79 -0.5881 -0.00000
80 -0.4499 -0.00000
81 -0.2395 0.00000
82 -0.1763 0.00000
83 -0.1452 0.00000
84 -0.1188 0.00000
85 -0.0479 0.00000
86 -0.0324 0.00000
87 0.0098 0.00000
88 0.0407 0.00000
89 0.0714 0.00000
90 0.0864 0.00000
91 0.1014 0.00000
92 0.1133 0.00000
93 0.1161 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.919 18.516 -0.005 0.001 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.001 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.001 -0.001 -0.003 8.953 0.010 0.004 -19.677 -0.013
0.008 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.993 -4.283 -0.084 -0.184 -0.557 -0.014 -0.042 -0.125
-4.283 2.193 0.104 0.105 0.368 0.010 0.027 0.080
-0.084 0.104 1.587 -0.158 0.010 0.147 -0.029 -0.010
-0.184 0.105 -0.158 1.279 0.292 -0.029 0.103 0.049
-0.557 0.368 0.010 0.292 1.901 -0.010 0.049 0.197
-0.014 0.010 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.125 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10323.66800 11845.11267 49.44580 4751.80830 -3445.49650 733.48502
Hartree 11236.16720 12857.27711 3059.04125 4602.31126 -2583.69568 287.98898
E(xc) -555.19732 -556.09134 -564.47438 -0.53549 -4.00483 2.38670
Local -23059.10966-26240.84224 -4761.31728 -9391.85680 5955.75386 -977.89899
n-local -261.34126 -259.51549 -246.51221 3.94254 6.67580 -7.59259
augment 27.54234 29.43994 27.19360 1.76558 0.41526 0.13452
Kinetic 2280.14903 2316.28040 2427.71077 32.79325 69.82135 -38.55376
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7218135 -6.9391015 -7.5125834 0.2286333 -0.5307417 -0.0501150
in kB -0.1682740 -0.1737136 -0.1880702 0.0057236 -0.0132866 -0.0012546
external PRESSURE = -0.1766859 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.422E+02 0.289E+02 -.110E+03 -.386E+02 -.292E+02 -.252E+01 -.355E+01 0.254E+00 0.341E-03 -.397E-02 0.141E-02
0.122E+03 -.209E+01 0.503E+02 -.122E+03 0.306E+01 -.508E+02 0.330E+00 -.969E+00 0.472E+00 -.239E-02 -.388E-02 0.110E-02
-.417E+02 0.111E+03 -.491E+02 0.427E+02 -.111E+03 0.495E+02 -.103E+01 -.105E-01 -.383E+00 -.134E-02 -.449E-02 0.689E-03
0.508E+01 0.118E+03 -.369E+02 -.241E+01 -.115E+03 0.367E+02 -.257E+01 -.346E+01 0.249E+00 -.227E-02 -.193E-02 -.243E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.242E+01 0.170E+01 -.145E+01 -.763E-03 -.245E-02 0.116E-02
-.521E+02 0.101E+03 -.462E+02 0.523E+02 -.102E+03 0.466E+02 -.276E+00 0.112E+01 -.407E+00 0.984E-03 -.138E-02 0.393E-02
0.116E+03 -.167E+02 0.549E+02 -.117E+03 0.166E+02 -.553E+02 0.123E+01 0.101E+00 0.429E+00 -.278E-02 -.202E-03 0.167E-02
0.207E+03 -.767E+02 0.106E+03 -.209E+03 0.783E+02 -.108E+03 0.243E+01 -.162E+01 0.143E+01 -.173E-02 -.689E-03 0.171E-02
0.953E+02 -.102E+02 0.419E+02 -.973E+02 0.640E+01 -.417E+02 0.201E+01 0.389E+01 -.248E+00 -.224E-02 -.685E-03 0.696E-03
-.378E+02 0.819E+02 -.426E+02 0.347E+02 -.850E+02 0.424E+02 0.300E+01 0.315E+01 0.155E+00 0.109E-02 -.203E-02 0.683E-02
-.182E+02 -.459E+02 -.993E+01 0.221E+02 0.514E+02 0.991E+01 -.389E+01 -.553E+01 0.566E-01 0.236E-02 0.417E-02 0.159E-02
0.159E+03 -.148E+03 0.132E+02 -.162E+03 0.150E+03 -.135E+02 0.257E+01 -.123E+01 0.322E+00 0.948E-03 0.565E-02 0.225E-02
0.135E+03 -.210E+03 0.767E+01 -.135E+03 0.211E+03 -.813E+01 0.777E+00 -.144E+01 0.473E+00 -.339E-02 -.203E-02 0.279E-03
0.258E+01 -.596E+02 -.610E+02 -.628E+01 0.543E+02 0.605E+02 0.374E+01 0.542E+01 0.471E+00 -.395E-02 -.710E-02 -.243E-02
-.194E+03 0.483E+02 -.879E+02 0.196E+03 -.485E+02 0.885E+02 -.136E+01 0.317E+00 -.620E+00 0.361E-03 -.383E-02 -.302E-02
-.167E+03 0.932E+02 -.512E+02 0.169E+03 -.954E+02 0.516E+02 -.200E+01 0.219E+01 -.438E+00 0.558E-02 0.183E-02 -.127E-02
-.809E+02 -.105E+03 0.352E+01 0.851E+02 0.105E+03 -.889E+01 -.423E+01 -.613E+00 0.538E+01 0.114E-02 -.450E-02 -.969E-02
0.715E+02 -.212E+03 0.767E+02 -.727E+02 0.213E+03 -.771E+02 0.116E+01 -.968E+00 0.383E+00 -.144E-02 -.690E-02 -.553E-02
-.214E+02 -.184E+03 0.182E+03 0.215E+02 0.185E+03 -.183E+03 -.175E+00 -.676E+00 0.888E+00 -.130E-04 -.247E-02 0.102E-02
-.173E+03 -.597E+02 0.188E+03 0.174E+03 0.597E+02 -.189E+03 -.609E+00 -.357E-01 0.976E+00 0.705E-03 0.401E-02 0.477E-02
-.238E+03 0.605E+02 0.559E+02 0.239E+03 -.609E+02 -.563E+02 -.996E+00 0.379E+00 0.455E+00 -.399E-03 0.197E-02 0.159E-02
-.190E+03 0.602E+02 -.717E+02 0.191E+03 -.609E+02 0.725E+02 -.885E+00 0.721E+00 -.782E+00 -.225E-02 -.287E-02 -.473E-02
0.211E+03 0.291E+03 -.188E+02 -.212E+03 -.293E+03 0.186E+02 0.126E+01 0.199E+01 0.181E+00 0.415E-02 0.123E-02 -.212E-02
-.272E+02 -.520E+02 -.333E+01 0.283E+02 0.538E+02 0.327E+01 -.108E+01 -.177E+01 0.571E-01 -.418E-04 -.127E-02 0.534E-02
-.267E+02 -.303E+03 -.252E+03 0.214E+02 0.334E+03 0.282E+03 0.523E+01 -.311E+02 -.298E+02 -.203E-02 -.519E-02 -.107E-01
0.471E+03 0.671E+01 0.176E+03 -.521E+03 0.401E+01 -.198E+03 0.504E+02 -.107E+02 0.226E+02 -.889E-03 -.129E-02 0.305E-02
-.153E+03 0.431E+03 -.208E+03 0.181E+03 -.473E+03 0.234E+03 -.279E+02 0.418E+02 -.253E+02 0.686E-03 -.159E-02 -.830E-02
0.344E+03 -.305E+03 0.235E+03 -.374E+03 0.345E+03 -.259E+03 0.298E+02 -.404E+02 0.243E+02 0.160E-02 0.198E-02 -.785E-02
-.401E+03 0.224E+03 -.229E+03 0.450E+03 -.239E+03 0.251E+03 -.486E+02 0.152E+02 -.227E+02 -.113E-01 0.705E-02 0.213E-01
-.682E+02 0.617E+02 -.455E+02 0.725E+02 -.647E+02 0.481E+02 -.439E+01 0.296E+01 -.262E+01 -.219E-03 -.353E-03 -.289E-04
0.823E+02 -.422E+02 0.449E+02 -.867E+02 0.452E+02 -.475E+02 0.435E+01 -.303E+01 0.260E+01 -.355E-03 -.292E-03 0.313E-03
0.789E+02 -.549E+02 0.106E+02 -.848E+02 0.554E+02 -.118E+02 0.588E+01 -.543E+00 0.115E+01 0.625E-03 0.770E-03 0.480E-03
0.527E+02 -.892E+02 0.105E+02 -.549E+02 0.945E+02 -.115E+02 0.223E+01 -.522E+01 0.103E+01 -.367E-03 -.630E-03 0.481E-04
-.886E+02 0.239E+02 -.358E+02 0.942E+02 -.245E+02 0.371E+02 -.563E+01 0.569E+00 -.122E+01 -.482E-03 -.669E-03 -.605E-03
-.738E+02 0.549E+02 -.186E+02 0.762E+02 -.603E+02 0.198E+02 -.239E+01 0.542E+01 -.120E+01 0.619E-03 0.529E-03 -.385E-03
0.562E+02 -.764E+02 0.132E+02 -.609E+02 0.795E+02 -.127E+02 0.475E+01 -.319E+01 -.460E+00 -.196E-03 -.833E-03 -.785E-03
0.634E+01 -.681E+02 0.678E+02 -.749E+01 0.720E+02 -.719E+02 0.112E+01 -.395E+01 0.404E+01 0.130E-03 -.577E-03 0.316E-03
-.863E+02 0.384E+02 0.123E+02 0.911E+02 -.416E+02 -.126E+02 -.479E+01 0.319E+01 0.279E+00 -.220E-03 0.195E-03 0.295E-03
-.614E+02 0.412E+02 -.531E+02 0.627E+02 -.448E+02 0.573E+02 -.130E+01 0.368E+01 -.421E+01 -.268E-03 -.568E-03 -.633E-03
0.747E+02 0.102E+03 -.823E+01 -.791E+02 -.108E+03 0.874E+01 0.442E+01 0.599E+01 -.509E+00 0.340E-03 0.633E-04 -.674E-04
-.611E+02 -.152E+02 0.723E+02 0.647E+02 0.157E+02 -.768E+02 -.352E+01 -.525E+00 0.451E+01 0.110E-03 0.373E-03 0.676E-03
-----------------------------------------------------------------------------------------------
-.405E+01 0.207E+02 0.192E+02 0.199E-12 -.229E-12 0.142E-13 0.410E+01 -.207E+02 -.192E+02 -.196E-01 -.348E-01 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27180 5.57058 0.25318 -0.028047 0.103601 -0.049486
20.44970 6.48835 0.38284 0.028779 -0.004691 0.015220
21.48836 5.77742 1.01012 -0.039747 0.003098 -0.030092
21.00302 4.39299 1.30796 0.097672 0.067532 0.007141
22.72877 6.34929 1.28194 0.014760 -0.034652 0.022181
22.85449 7.68096 0.89931 -0.081991 0.011751 -0.029599
21.82200 8.39557 0.28436 0.070730 -0.063183 0.061524
20.58436 7.82351 39.99785 -0.054147 -0.016868 -0.016845
22.29467 9.78733 0.05421 0.010204 0.079364 -0.031593
24.01826 8.58337 1.07623 -0.069389 0.067645 -0.007444
24.44731 11.03356 0.58564 -0.011175 -0.040628 0.030553
23.89113 12.30810 0.36970 0.025304 -0.073405 0.008907
24.70861 13.43628 0.37261 0.075944 0.031292 0.017037
26.07976 13.31666 0.61028 0.044591 0.037362 -0.004568
26.62742 12.05770 0.86452 0.010794 0.048373 -0.004070
25.82629 10.92170 0.84035 -0.093688 0.021203 -0.036020
27.78188 14.62248 39.58453 -0.029284 -0.014756 0.003312
27.51084 15.58122 38.60616 -0.031877 0.005824 0.010750
28.39246 15.73856 37.53482 -0.039005 0.016253 0.002169
29.53263 14.93967 37.43478 0.055125 0.027711 0.006509
29.81997 14.01844 38.44308 -0.026442 0.006334 0.010650
28.95426 13.86477 39.52830 0.024918 -0.036126 0.034592
19.69151 4.36245 0.82378 -0.104396 -0.122963 0.004219
23.62625 9.85970 0.57056 0.010336 0.013003 0.001512
26.85768 14.47604 0.62886 -0.047137 -0.027088 -0.070617
18.17232 5.78686 39.76653 0.041399 -0.018756 0.023134
21.59337 3.47454 1.85475 -0.001765 -0.030800 -0.005240
21.66232 10.69120 39.52774 0.057149 -0.051663 0.035511
25.09387 8.27839 1.56807 0.038727 0.031265 0.063347
23.53923 5.80167 1.76644 -0.022711 0.000136 -0.004864
19.77874 8.38304 39.51766 0.016280 -0.029304 0.014492
22.82921 12.41478 0.17313 -0.036951 0.007303 -0.010080
24.28280 14.42204 0.17686 0.011605 -0.010467 0.034869
27.68760 11.95531 1.08941 -0.015231 -0.016283 0.004195
26.26549 9.95148 1.04493 0.026609 -0.027945 -0.010825
26.60673 16.18812 38.68946 0.016479 -0.034427 -0.000585
28.17893 16.48574 36.76965 -0.023650 0.015816 -0.045486
30.72577 13.41309 38.39147 0.032737 -0.018532 -0.006721
29.19228 13.16132 0.32682 0.004365 0.037843 -0.040065
19.08836 3.54515 0.89350 0.015923 0.003360 -0.007608
30.20186 15.04091 36.57939 0.026203 0.036467 -0.000016
-----------------------------------------------------------------------------------
total drift: 0.032077 -0.024316 0.034921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3436750043 eV
energy without entropy= -292.3558470322 energy(sigma->0) = -292.34773235
d Force = 0.8568046E-03[-0.135E-04, 0.173E-02] d Energy = 0.8792576E-03-0.225E-04
d Force =-0.1591281E+01[-0.158E+01,-0.161E+01] d Ewald =-0.1591282E+01 0.125E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.5987035E-03 (-0.1920259E-01)
number of electron 140.0000020 magnetization
augmentation part 5.9244623 magnetization
free energy = -0.292344269338E+03 energy without entropy= -0.292356419577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3042418E-03 (-0.4251852E-03)
number of electron 140.0000020 magnetization
augmentation part 5.9244863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
1.0135
free energy = -0.292344573579E+03 energy without entropy= -0.292356713855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5348664E-05 (-0.1009124E-04)
number of electron 140.0000020 magnetization
augmentation part 5.9243445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
0.9915 2.1130
free energy = -0.292344568231E+03 energy without entropy= -0.292356715652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3580765E-04 (-0.5887943E-05)
number of electron 140.0000020 magnetization
augmentation part 5.9244577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
2.2572 0.9338 0.9338
free energy = -0.292344604038E+03 energy without entropy= -0.292356761121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3556856E-05 (-0.1112183E-05)
number of electron 140.0000020 magnetization
augmentation part 5.9244577 magnetization
free energy = -0.292344607595E+03 energy without entropy= -0.292356761630E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3783 2 -60.4696 3 -60.4563 4 -62.3655 5 -60.3404
6 -60.4542 7 -60.4724 8 -60.3670 9 -62.4018 10 -62.3857
11 -60.4202 12 -59.2125 13 -59.1525 14 -60.4840 15 -59.1685
16 -59.1844 17 -60.3768 18 -58.9950 19 -59.0195 20 -58.9219
21 -59.0350 22 -59.0448 23 -75.6339 24 -75.8969 25 -81.4838
26 -80.9699 27 -80.9609 28 -81.0694 29 -81.0674 30 -43.1926
31 -43.2039 32 -42.3156 33 -42.4293 34 -42.5615 35 -42.2964
36 -42.3231 37 -42.2663 38 -42.2891 39 -42.4800 40 -45.4733
41 -42.2137
E-fermi : -5.7420 XC(G=0): -0.1226 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4536 2.00000
2 -27.3729 2.00000
3 -26.9991 2.00000
4 -26.8914 2.00000
5 -26.8904 2.00000
6 -24.7631 2.00000
7 -24.5659 2.00000
8 -22.8716 2.00000
9 -21.7686 2.00000
10 -21.3850 2.00000
11 -20.7021 2.00000
12 -20.1337 2.00000
13 -19.2439 2.00000
14 -18.9576 2.00000
15 -18.6952 2.00000
16 -18.4985 2.00000
17 -17.6737 2.00000
18 -17.6134 2.00000
19 -16.8382 2.00000
20 -16.0797 2.00000
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23 -15.2753 2.00000
24 -15.0697 2.00000
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26 -14.4192 2.00000
27 -13.7832 2.00000
28 -13.6336 2.00000
29 -13.2961 2.00000
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31 -12.5190 2.00000
32 -12.3856 2.00000
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34 -11.9830 2.00000
35 -11.9167 2.00000
36 -11.8727 2.00000
37 -11.8277 2.00000
38 -11.5128 2.00000
39 -11.3844 2.00000
40 -11.2101 2.00000
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42 -11.0653 2.00000
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49 -10.3528 2.00000
50 -10.2010 2.00000
51 -10.1326 2.00000
52 -9.8694 2.00000
53 -9.4570 2.00000
54 -9.1333 2.00000
55 -9.0286 2.00000
56 -8.8185 2.00000
57 -8.5296 2.00000
58 -8.0723 2.00000
59 -7.8686 2.00000
60 -7.7761 2.00000
61 -7.6311 2.00000
62 -7.3980 2.00000
63 -7.2403 2.00000
64 -7.1052 2.00000
65 -6.7629 2.00000
66 -6.7383 2.00000
67 -6.6577 2.00000
68 -6.5353 2.00000
69 -6.2632 2.00142
70 -5.9098 1.99858
71 -4.2960 -0.00000
72 -3.2721 -0.00000
73 -2.9799 -0.00000
74 -1.7218 -0.00000
75 -1.5584 -0.00000
76 -1.3180 -0.00000
77 -1.2887 -0.00000
78 -0.8113 -0.00000
79 -0.5871 -0.00000
80 -0.4487 -0.00000
81 -0.2388 0.00000
82 -0.1758 0.00000
83 -0.1445 0.00000
84 -0.1184 0.00000
85 -0.0488 0.00000
86 -0.0336 0.00000
87 0.0105 0.00000
88 0.0409 0.00000
89 0.0719 0.00000
90 0.0871 0.00000
91 0.1019 0.00000
92 0.1141 0.00000
93 0.1169 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.517 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.001 -0.003 8.953 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.999 -4.286 -0.083 -0.185 -0.559 -0.014 -0.042 -0.126
-4.286 2.196 0.104 0.106 0.369 0.010 0.027 0.080
-0.083 0.104 1.587 -0.158 0.010 0.147 -0.029 -0.010
-0.185 0.106 -0.158 1.279 0.292 -0.029 0.103 0.049
-0.559 0.369 0.010 0.292 1.902 -0.010 0.049 0.197
-0.014 0.010 0.147 -0.029 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10324.80668 11844.86996 49.59137 4752.84199 -3447.56619 733.67943
Hartree 11236.83333 12857.17888 3059.48109 4602.97007 -2585.11800 288.22631
E(xc) -555.20519 -556.10279 -564.48613 -0.53369 -4.00778 2.38646
Local -23060.85286-26240.49074 -4761.93393 -9393.51193 5959.15752 -978.34507
n-local -261.35175 -259.53878 -246.53430 3.93331 6.67891 -7.59677
augment 27.54222 29.44091 27.19386 1.76492 0.41747 0.13543
Kinetic 2280.13181 2316.39037 2427.80042 32.81377 69.89246 -38.55505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6959089 -6.8523335 -7.4877605 0.2784461 -0.5456106 -0.0692593
in kB -0.1676255 -0.1715415 -0.1874488 0.0069706 -0.0136588 -0.0017338
external PRESSURE = -0.1755386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.423E+02 0.288E+02 -.109E+03 -.386E+02 -.291E+02 -.251E+01 -.355E+01 0.255E+00 -.922E-03 0.191E-03 -.457E-03
0.122E+03 -.211E+01 0.503E+02 -.122E+03 0.307E+01 -.508E+02 0.333E+00 -.964E+00 0.473E+00 -.132E-02 -.824E-03 0.131E-03
-.417E+02 0.111E+03 -.491E+02 0.427E+02 -.111E+03 0.494E+02 -.103E+01 -.714E-02 -.385E+00 -.528E-03 -.111E-02 -.484E-04
0.510E+01 0.118E+03 -.369E+02 -.244E+01 -.115E+03 0.366E+02 -.257E+01 -.346E+01 0.247E+00 0.361E-03 -.462E-03 -.834E-03
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.241E+01 0.170E+01 -.144E+01 -.933E-03 -.100E-02 0.233E-03
-.522E+02 0.101E+03 -.462E+02 0.524E+02 -.102E+03 0.466E+02 -.278E+00 0.112E+01 -.407E+00 -.111E-02 -.411E-04 0.121E-02
0.116E+03 -.167E+02 0.549E+02 -.117E+03 0.166E+02 -.553E+02 0.122E+01 0.100E+00 0.432E+00 -.105E-02 0.202E-03 0.102E-02
0.207E+03 -.767E+02 0.106E+03 -.209E+03 0.783E+02 -.108E+03 0.243E+01 -.162E+01 0.143E+01 -.153E-02 -.220E-03 0.688E-03
0.953E+02 -.101E+02 0.417E+02 -.973E+02 0.625E+01 -.415E+02 0.201E+01 0.388E+01 -.254E+00 -.115E-02 0.688E-03 0.212E-03
-.378E+02 0.820E+02 -.427E+02 0.348E+02 -.851E+02 0.425E+02 0.300E+01 0.316E+01 0.156E+00 -.625E-03 0.611E-03 0.256E-02
-.182E+02 -.458E+02 -.101E+02 0.220E+02 0.513E+02 0.101E+02 -.389E+01 -.554E+01 0.536E-01 0.831E-03 0.211E-02 0.616E-03
0.159E+03 -.148E+03 0.130E+02 -.162E+03 0.150E+03 -.133E+02 0.256E+01 -.123E+01 0.322E+00 0.619E-03 0.183E-02 0.127E-02
0.135E+03 -.210E+03 0.758E+01 -.136E+03 0.211E+03 -.803E+01 0.779E+00 -.144E+01 0.477E+00 -.767E-03 -.855E-03 0.260E-03
0.261E+01 -.596E+02 -.612E+02 -.630E+01 0.542E+02 0.607E+02 0.376E+01 0.543E+01 0.460E+00 -.212E-02 -.364E-02 -.147E-02
-.194E+03 0.483E+02 -.879E+02 0.196E+03 -.486E+02 0.885E+02 -.138E+01 0.316E+00 -.622E+00 -.233E-03 -.736E-03 -.195E-02
-.167E+03 0.933E+02 -.510E+02 0.169E+03 -.955E+02 0.514E+02 -.199E+01 0.218E+01 -.431E+00 0.140E-02 0.171E-02 -.131E-02
-.811E+02 -.105E+03 0.364E+01 0.853E+02 0.105E+03 -.902E+01 -.423E+01 -.621E+00 0.538E+01 -.175E-03 -.280E-02 -.455E-02
0.716E+02 -.212E+03 0.769E+02 -.728E+02 0.213E+03 -.773E+02 0.116E+01 -.963E+00 0.389E+00 -.175E-02 -.345E-02 -.241E-02
-.214E+02 -.184E+03 0.182E+03 0.216E+02 0.185E+03 -.183E+03 -.175E+00 -.677E+00 0.883E+00 -.787E-03 -.894E-03 0.579E-03
-.173E+03 -.600E+02 0.188E+03 0.174E+03 0.600E+02 -.189E+03 -.612E+00 -.383E-01 0.973E+00 0.729E-03 0.199E-02 0.231E-02
-.238E+03 0.604E+02 0.558E+02 0.239E+03 -.607E+02 -.563E+02 -.992E+00 0.375E+00 0.449E+00 -.219E-03 0.456E-03 0.150E-02
-.190E+03 0.603E+02 -.716E+02 0.191E+03 -.611E+02 0.724E+02 -.881E+00 0.729E+00 -.785E+00 -.127E-02 -.218E-02 -.150E-02
0.210E+03 0.291E+03 -.188E+02 -.212E+03 -.293E+03 0.186E+02 0.125E+01 0.198E+01 0.184E+00 -.532E-04 -.215E-03 -.143E-02
-.272E+02 -.519E+02 -.335E+01 0.283E+02 0.537E+02 0.328E+01 -.108E+01 -.177E+01 0.706E-01 -.441E-03 0.128E-02 0.203E-02
-.266E+02 -.303E+03 -.252E+03 0.213E+02 0.334E+03 0.281E+03 0.527E+01 -.311E+02 -.298E+02 -.305E-02 -.443E-02 -.623E-02
0.471E+03 0.667E+01 0.176E+03 -.522E+03 0.406E+01 -.198E+03 0.504E+02 -.107E+02 0.226E+02 0.121E-02 -.134E-03 0.181E-02
-.153E+03 0.431E+03 -.208E+03 0.181E+03 -.473E+03 0.233E+03 -.279E+02 0.418E+02 -.253E+02 0.783E-03 -.127E-02 -.367E-02
0.344E+03 -.305E+03 0.235E+03 -.373E+03 0.345E+03 -.260E+03 0.297E+02 -.404E+02 0.244E+02 0.120E-02 -.240E-04 -.261E-02
-.401E+03 0.224E+03 -.229E+03 0.449E+03 -.239E+03 0.252E+03 -.485E+02 0.152E+02 -.227E+02 -.264E-02 0.387E-02 0.113E-01
-.682E+02 0.617E+02 -.455E+02 0.726E+02 -.647E+02 0.481E+02 -.440E+01 0.296E+01 -.263E+01 -.197E-03 -.165E-03 -.928E-04
0.824E+02 -.422E+02 0.449E+02 -.867E+02 0.452E+02 -.475E+02 0.435E+01 -.303E+01 0.260E+01 -.267E-03 -.238E-04 0.130E-03
0.789E+02 -.549E+02 0.106E+02 -.848E+02 0.554E+02 -.117E+02 0.587E+01 -.547E+00 0.115E+01 0.766E-04 0.288E-03 0.212E-03
0.527E+02 -.893E+02 0.105E+02 -.549E+02 0.945E+02 -.115E+02 0.223E+01 -.523E+01 0.104E+01 -.168E-03 -.278E-03 0.217E-04
-.886E+02 0.240E+02 -.358E+02 0.943E+02 -.245E+02 0.370E+02 -.564E+01 0.571E+00 -.122E+01 -.272E-03 -.180E-03 -.389E-03
-.738E+02 0.549E+02 -.185E+02 0.763E+02 -.603E+02 0.197E+02 -.239E+01 0.541E+01 -.119E+01 0.254E-03 0.345E-03 -.320E-03
0.563E+02 -.763E+02 0.132E+02 -.610E+02 0.795E+02 -.128E+02 0.476E+01 -.319E+01 -.460E+00 -.213E-03 -.510E-03 -.349E-03
0.638E+01 -.680E+02 0.678E+02 -.753E+01 0.720E+02 -.719E+02 0.112E+01 -.395E+01 0.404E+01 -.438E-04 -.207E-03 0.956E-04
-.863E+02 0.384E+02 0.123E+02 0.911E+02 -.416E+02 -.126E+02 -.479E+01 0.319E+01 0.280E+00 -.420E-04 -.107E-04 0.231E-03
-.614E+02 0.413E+02 -.530E+02 0.627E+02 -.449E+02 0.572E+02 -.130E+01 0.369E+01 -.421E+01 -.220E-03 -.304E-03 -.305E-03
0.747E+02 0.102E+03 -.822E+01 -.791E+02 -.108E+03 0.872E+01 0.443E+01 0.600E+01 -.509E+00 -.893E-04 -.818E-04 -.913E-04
-.612E+02 -.153E+02 0.722E+02 0.647E+02 0.159E+02 -.767E+02 -.352E+01 -.534E+00 0.451E+01 0.191E-03 0.232E-03 0.241E-03
-----------------------------------------------------------------------------------------------
-.414E+01 0.208E+02 0.191E+02 0.512E-12 0.117E-12 -.426E-13 0.419E+01 -.208E+02 -.191E+02 -.165E-01 -.102E-01 -.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27144 5.57085 0.25300 0.005884 0.091498 -0.033088
20.44951 6.48834 0.38284 0.033734 -0.001575 0.016882
21.48829 5.77722 1.01000 -0.040798 0.015868 -0.035746
21.00350 4.39303 1.30742 0.086570 0.060962 0.005568
22.72845 6.34927 1.28194 0.017219 -0.028140 0.022435
22.85456 7.68116 0.89989 -0.084549 0.010128 -0.030631
21.82216 8.39575 0.28468 0.066816 -0.061411 0.063123
20.58440 7.82354 39.99825 -0.044068 -0.016833 -0.014280
22.29476 9.78774 0.05429 0.031331 0.050827 -0.020436
24.01808 8.58378 1.07789 -0.047151 0.066500 0.001267
24.44754 11.03395 0.58639 -0.018996 -0.056898 0.028504
23.89093 12.30824 0.37047 0.007655 -0.071537 0.007564
24.70828 13.43622 0.37299 0.075319 0.019924 0.019299
26.07920 13.31585 0.61026 0.061514 0.051622 -0.009738
26.62796 12.05750 0.86407 -0.007831 0.040721 -0.007625
25.82663 10.92168 0.84007 -0.083812 0.011036 -0.031274
27.78129 14.62129 39.58372 -0.023283 -0.021147 -0.002452
27.50982 15.57960 38.60521 -0.027460 0.004546 0.015497
28.39210 15.73873 37.53499 -0.033826 0.016746 -0.007624
29.53354 14.94143 37.43568 0.055333 0.027985 0.002138
29.82027 14.01926 38.44335 -0.019785 0.003824 0.003814
28.95379 13.86369 39.52760 0.022104 -0.024059 0.025269
19.69176 4.36251 0.82332 -0.092868 -0.108615 0.003458
23.62641 9.85986 0.57133 0.009433 0.016486 0.002453
26.85695 14.47513 0.62723 -0.050009 -0.017082 -0.053214
18.17221 5.78702 39.76684 0.014083 -0.013588 0.010830
21.59394 3.47439 1.85385 -0.002917 -0.029845 -0.005634
21.66340 10.69116 39.52683 0.040307 -0.032163 0.025980
25.09356 8.27949 1.57143 0.009539 0.035639 0.048873
23.53867 5.80164 1.76630 -0.016783 -0.003831 -0.001057
19.77908 8.38316 39.51828 0.008986 -0.024750 0.010116
22.82865 12.41549 0.17379 -0.022347 0.001261 -0.006169
24.28294 14.42177 0.17690 0.008596 -0.001613 0.033758
27.68805 11.95499 1.08788 -0.007341 -0.014741 0.006111
26.26678 9.95141 1.04419 0.015892 -0.019689 -0.013753
26.60489 16.18483 38.68830 0.009821 -0.027942 -0.001610
28.17792 16.48565 36.76964 -0.021758 0.014964 -0.043246
30.72629 13.41418 38.39171 0.032620 -0.016957 -0.006401
29.19155 13.15972 0.32517 0.007425 0.030208 -0.030316
19.08914 3.54538 0.89290 0.003861 -0.012583 -0.006316
30.20368 15.04445 36.58090 0.021540 0.034255 0.007671
-----------------------------------------------------------------------------------
total drift: 0.036327 -0.028947 0.039832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3446075953 eV
energy without entropy= -292.3567616296 energy(sigma->0) = -292.34865894
d Force = 0.9045598E-03[ 0.799E-03, 0.101E-02] d Energy = 0.9325910E-03-0.280E-04
d Force =-0.1041547E+01[-0.104E+01,-0.105E+01] d Ewald =-0.1041547E+01-0.280E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000933 1 .order -0.000905 -0.001010 -0.000799
(g-gl).g = 0.108E-01 g.g = 0.908E-02 gl.gl = 0.590E-02
g(Force) = 0.908E-02 g(Stress)= 0.000E+00 ortho =-0.318E-04
gamma = 1.82746
trial = 0.11191
opt step = 0.44765 (harmonic = 0.53589) maximal distance =0.01416932
next E = -292.346093 (d E = -0.00242)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1291970E-02 (-0.1726149E+00)
number of electron 140.0000013 magnetization
augmentation part 5.9259796 magnetization
free energy = -0.292343312069E+03 energy without entropy= -0.292355417004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2639025E-02 (-0.3771894E-02)
number of electron 140.0000013 magnetization
augmentation part 5.9261922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
1.0214
free energy = -0.292345951094E+03 energy without entropy= -0.292358027349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.8651705E-04 (-0.9355344E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9255945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
1.0016 2.0661
free energy = -0.292345864577E+03 energy without entropy= -0.292357956184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2442647E-03 (-0.4940052E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9258983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.2427 0.9513 0.9513
free energy = -0.292346108841E+03 energy without entropy= -0.292358225005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1476535E-04 (-0.9834179E-05)
number of electron 140.0000013 magnetization
augmentation part 5.9258260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
2.3470 0.8308 1.1999 1.1999
free energy = -0.292346123607E+03 energy without entropy= -0.292358232331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5634532E-05 (-0.2528342E-05)
number of electron 140.0000013 magnetization
augmentation part 5.9258260 magnetization
free energy = -0.292346129241E+03 energy without entropy= -0.292358233009E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3798 2 -60.4686 3 -60.4546 4 -62.3633 5 -60.3382
6 -60.4550 7 -60.4726 8 -60.3655 9 -62.4042 10 -62.3826
11 -60.4203 12 -59.2162 13 -59.1514 14 -60.4841 15 -59.1685
16 -59.1877 17 -60.3747 18 -58.9889 19 -59.0175 20 -58.9211
21 -59.0334 22 -59.0420 23 -75.6250 24 -75.8897 25 -81.4808
26 -80.9787 27 -80.9598 28 -81.0787 29 -81.0582 30 -43.1952
31 -43.2106 32 -42.3099 33 -42.4415 34 -42.5763 35 -42.2899
36 -42.3261 37 -42.2621 38 -42.2851 39 -42.4918 40 -45.4809
41 -42.2064
E-fermi : -5.7362 XC(G=0): -0.1236 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4506 2.00000
2 -27.3785 2.00000
3 -26.9980 2.00000
4 -26.9016 2.00000
5 -26.9011 2.00000
6 -24.7554 2.00000
7 -24.5635 2.00000
8 -22.8679 2.00000
9 -21.7731 2.00000
10 -21.3843 2.00000
11 -20.7016 2.00000
12 -20.1328 2.00000
13 -19.2446 2.00000
14 -18.9663 2.00000
15 -18.6968 2.00000
16 -18.4963 2.00000
17 -17.6760 2.00000
18 -17.6112 2.00000
19 -16.8363 2.00000
20 -16.0821 2.00000
21 -15.9825 2.00000
22 -15.3631 2.00000
23 -15.2747 2.00000
24 -15.0696 2.00000
25 -14.9597 2.00000
26 -14.4227 2.00000
27 -13.7827 2.00000
28 -13.6360 2.00000
29 -13.2935 2.00000
30 -12.9165 2.00000
31 -12.5151 2.00000
32 -12.3852 2.00000
33 -12.2157 2.00000
34 -11.9844 2.00000
35 -11.9164 2.00000
36 -11.8734 2.00000
37 -11.8264 2.00000
38 -11.5149 2.00000
39 -11.3828 2.00000
40 -11.2145 2.00000
41 -11.1902 2.00000
42 -11.0684 2.00000
43 -10.9609 2.00000
44 -10.7979 2.00000
45 -10.7010 2.00000
46 -10.5585 2.00000
47 -10.4965 2.00000
48 -10.3813 2.00000
49 -10.3558 2.00000
50 -10.1971 2.00000
51 -10.1290 2.00000
52 -9.8681 2.00000
53 -9.4592 2.00000
54 -9.1405 2.00000
55 -9.0231 2.00000
56 -8.8191 2.00000
57 -8.5321 2.00000
58 -8.0703 2.00000
59 -7.8702 2.00000
60 -7.7756 2.00000
61 -7.6283 2.00000
62 -7.4007 2.00000
63 -7.2419 2.00000
64 -7.1040 2.00000
65 -6.7657 2.00000
66 -6.7422 2.00000
67 -6.6582 2.00000
68 -6.5362 2.00000
69 -6.2618 2.00128
70 -5.9039 1.99872
71 -4.2974 -0.00000
72 -3.2700 -0.00000
73 -2.9794 -0.00000
74 -1.7224 -0.00000
75 -1.5547 -0.00000
76 -1.3166 -0.00000
77 -1.2862 -0.00000
78 -0.8096 -0.00000
79 -0.5857 -0.00000
80 -0.4423 -0.00000
81 -0.2400 0.00000
82 -0.1735 0.00000
83 -0.1428 0.00000
84 -0.1171 0.00000
85 -0.0497 0.00000
86 -0.0367 0.00000
87 0.0095 0.00000
88 0.0410 0.00000
89 0.0716 0.00000
90 0.0877 0.00000
91 0.1010 0.00000
92 0.1135 0.00000
93 0.1165 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.517 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.953 0.010 0.004 -19.677 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
9.017 -4.297 -0.079 -0.189 -0.567 -0.014 -0.043 -0.127
-4.297 2.202 0.102 0.108 0.374 0.010 0.027 0.081
-0.079 0.102 1.587 -0.157 0.009 0.147 -0.029 -0.010
-0.189 0.108 -0.157 1.280 0.292 -0.028 0.103 0.049
-0.567 0.374 0.009 0.292 1.906 -0.010 0.049 0.198
-0.014 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10328.16960 11844.11738 50.05408 4755.95405 -3453.73554 734.25302
Hartree 11238.79179 12856.86395 3060.80951 4604.96637 -2589.35283 288.93950
E(xc) -555.22889 -556.13734 -564.52133 -0.52820 -4.01669 2.38570
Local -23065.99305-26239.39924 -4763.82091 -9398.50868 5969.29503 -979.67583
n-local -261.38460 -259.59897 -246.58856 3.90076 6.68779 -7.60815
augment 27.54105 29.44305 27.19371 1.76299 0.42436 0.13796
Kinetic 2280.06644 2316.70487 2428.05185 32.87457 70.10604 -38.56142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6378070 -6.6064312 -7.4217976 0.4218653 -0.5918514 -0.1292134
in kB -0.1661710 -0.1653855 -0.1857974 0.0105610 -0.0148164 -0.0032347
external PRESSURE = -0.1724513 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.424E+02 0.287E+02 -.109E+03 -.388E+02 -.289E+02 -.250E+01 -.355E+01 0.256E+00 -.135E-02 0.804E-04 -.672E-03
0.122E+03 -.217E+01 0.503E+02 -.122E+03 0.312E+01 -.508E+02 0.344E+00 -.948E+00 0.474E+00 -.123E-02 0.660E-03 -.282E-03
-.417E+02 0.110E+03 -.489E+02 0.427E+02 -.110E+03 0.492E+02 -.103E+01 0.364E-02 -.391E+00 -.918E-03 -.488E-03 -.511E-03
0.515E+01 0.119E+03 -.368E+02 -.252E+01 -.115E+03 0.365E+02 -.258E+01 -.347E+01 0.243E+00 -.119E-02 0.707E-03 -.204E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.240E+01 0.171E+01 -.144E+01 -.170E-02 -.738E-03 -.328E-03
-.524E+02 0.101E+03 -.462E+02 0.526E+02 -.102E+03 0.466E+02 -.282E+00 0.112E+01 -.406E+00 -.256E-02 0.264E-03 0.537E-03
0.115E+03 -.168E+02 0.549E+02 -.117E+03 0.166E+02 -.553E+02 0.121E+01 0.984E-01 0.438E+00 -.255E-02 0.110E-02 0.465E-03
0.207E+03 -.768E+02 0.106E+03 -.209E+03 0.784E+02 -.108E+03 0.243E+01 -.161E+01 0.142E+01 -.232E-02 0.113E-02 0.302E-03
0.953E+02 -.970E+01 0.412E+02 -.972E+02 0.579E+01 -.409E+02 0.201E+01 0.387E+01 -.270E+00 -.263E-02 0.360E-02 -.971E-03
-.380E+02 0.823E+02 -.430E+02 0.350E+02 -.855E+02 0.428E+02 0.299E+01 0.317E+01 0.160E+00 -.341E-02 0.277E-02 0.824E-03
-.180E+02 -.457E+02 -.105E+02 0.219E+02 0.511E+02 0.105E+02 -.389E+01 -.554E+01 0.440E-01 -.152E-02 0.123E-02 0.124E-03
0.160E+03 -.148E+03 0.126E+02 -.162E+03 0.149E+03 -.129E+02 0.254E+01 -.122E+01 0.320E+00 -.119E-02 0.209E-02 0.121E-02
0.135E+03 -.210E+03 0.729E+01 -.136E+03 0.211E+03 -.775E+01 0.795E+00 -.147E+01 0.488E+00 -.214E-03 0.221E-02 0.664E-03
0.267E+01 -.595E+02 -.618E+02 -.635E+01 0.541E+02 0.613E+02 0.379E+01 0.546E+01 0.427E+00 0.290E-02 0.653E-02 -.317E-03
-.195E+03 0.485E+02 -.878E+02 0.196E+03 -.488E+02 0.884E+02 -.142E+01 0.315E+00 -.626E+00 0.158E-02 0.179E-02 -.195E-02
-.167E+03 0.938E+02 -.506E+02 0.169E+03 -.960E+02 0.510E+02 -.197E+01 0.217E+01 -.412E+00 0.910E-03 0.136E-02 -.203E-02
-.816E+02 -.104E+03 0.398E+01 0.858E+02 0.105E+03 -.938E+01 -.426E+01 -.641E+00 0.537E+01 -.770E-02 -.305E-02 0.385E-02
0.720E+02 -.211E+03 0.776E+02 -.732E+02 0.212E+03 -.780E+02 0.118E+01 -.947E+00 0.401E+00 -.455E-02 -.415E-02 -.457E-03
-.215E+02 -.184E+03 0.182E+03 0.217E+02 0.185E+03 -.183E+03 -.175E+00 -.679E+00 0.867E+00 -.141E-02 -.468E-03 0.432E-03
-.174E+03 -.609E+02 0.187E+03 0.175E+03 0.610E+02 -.188E+03 -.621E+00 -.423E-01 0.963E+00 0.176E-02 0.270E-02 0.257E-02
-.239E+03 0.599E+02 0.557E+02 0.240E+03 -.602E+02 -.561E+02 -.981E+00 0.364E+00 0.437E+00 0.630E-03 0.347E-03 0.193E-02
-.190E+03 0.608E+02 -.712E+02 0.191E+03 -.615E+02 0.720E+02 -.874E+00 0.759E+00 -.792E+00 -.258E-02 -.301E-02 0.469E-03
0.210E+03 0.291E+03 -.185E+02 -.212E+03 -.293E+03 0.184E+02 0.124E+01 0.194E+01 0.192E+00 -.156E-03 -.419E-03 -.199E-02
-.271E+02 -.517E+02 -.343E+01 0.282E+02 0.535E+02 0.333E+01 -.107E+01 -.177E+01 0.110E+00 -.173E-02 0.347E-02 0.128E-02
-.264E+02 -.303E+03 -.251E+03 0.209E+02 0.334E+03 0.281E+03 0.539E+01 -.311E+02 -.296E+02 -.471E-02 -.914E-03 -.238E-02
0.472E+03 0.656E+01 0.176E+03 -.522E+03 0.420E+01 -.198E+03 0.505E+02 -.108E+02 0.226E+02 -.145E-02 0.173E-02 0.548E-03
-.153E+03 0.431E+03 -.208E+03 0.181E+03 -.473E+03 0.233E+03 -.279E+02 0.418E+02 -.252E+02 0.887E-03 -.487E-03 -.532E-02
0.343E+03 -.304E+03 0.237E+03 -.373E+03 0.345E+03 -.261E+03 0.297E+02 -.404E+02 0.246E+02 0.136E-03 0.192E-02 -.484E-02
-.399E+03 0.223E+03 -.231E+03 0.448E+03 -.238E+03 0.254E+03 -.484E+02 0.150E+02 -.229E+02 -.324E-02 0.567E-02 0.136E-01
-.682E+02 0.618E+02 -.454E+02 0.726E+02 -.647E+02 0.481E+02 -.440E+01 0.297E+01 -.263E+01 -.349E-03 -.145E-03 -.244E-03
0.824E+02 -.423E+02 0.449E+02 -.867E+02 0.453E+02 -.475E+02 0.436E+01 -.304E+01 0.260E+01 -.317E-03 0.265E-03 0.101E-03
0.789E+02 -.549E+02 0.105E+02 -.847E+02 0.555E+02 -.117E+02 0.585E+01 -.557E+00 0.115E+01 -.602E-03 0.303E-03 0.791E-04
0.527E+02 -.894E+02 0.106E+02 -.549E+02 0.946E+02 -.116E+02 0.223E+01 -.524E+01 0.105E+01 0.540E-05 0.127E-03 0.117E-03
-.887E+02 0.240E+02 -.356E+02 0.944E+02 -.246E+02 0.368E+02 -.565E+01 0.577E+00 -.120E+01 0.147E-03 0.274E-03 -.339E-03
-.739E+02 0.550E+02 -.182E+02 0.763E+02 -.604E+02 0.194E+02 -.240E+01 0.539E+01 -.118E+01 0.480E-03 0.272E-03 -.530E-03
0.565E+02 -.761E+02 0.134E+02 -.613E+02 0.793E+02 -.130E+02 0.479E+01 -.317E+01 -.459E+00 -.599E-03 -.798E-03 0.101E-03
0.650E+01 -.680E+02 0.678E+02 -.765E+01 0.720E+02 -.719E+02 0.113E+01 -.394E+01 0.404E+01 -.194E-03 -.476E-04 -.514E-04
-.864E+02 0.383E+02 0.123E+02 0.912E+02 -.415E+02 -.126E+02 -.479E+01 0.319E+01 0.280E+00 0.973E-04 -.715E-04 0.335E-03
-.614E+02 0.415E+02 -.529E+02 0.627E+02 -.452E+02 0.571E+02 -.130E+01 0.371E+01 -.421E+01 -.518E-03 -.367E-03 0.728E-04
0.747E+02 0.102E+03 -.817E+01 -.792E+02 -.108E+03 0.868E+01 0.444E+01 0.603E+01 -.509E+00 0.129E-03 0.469E-03 -.235E-03
-.613E+02 -.157E+02 0.720E+02 0.649E+02 0.163E+02 -.764E+02 -.353E+01 -.562E+00 0.448E+01 0.392E-03 0.376E-03 0.189E-03
-----------------------------------------------------------------------------------------------
-.437E+01 0.210E+02 0.190E+02 0.270E-12 -.128E-12 -.142E-13 0.446E+01 -.210E+02 -.189E+02 -.428E-01 0.283E-01 0.433E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27034 5.57165 0.25243 0.107333 0.054118 0.016779
20.44893 6.48830 0.38285 0.047864 0.007636 0.021922
21.48808 5.77662 1.00965 -0.045879 0.052148 -0.052813
21.00493 4.39314 1.30579 0.052884 0.038176 0.001043
22.72748 6.34921 1.28194 0.025300 -0.006640 0.021637
22.85476 7.68178 0.90163 -0.092041 0.005373 -0.032192
21.82262 8.39627 0.28564 0.055878 -0.058974 0.067804
20.58450 7.82361 39.99943 -0.012648 -0.017704 -0.006501
22.29503 9.78897 0.05455 0.095714 -0.035605 0.015153
24.01753 8.58502 1.08287 0.017464 0.064949 0.026951
24.44822 11.03512 0.58864 -0.041183 -0.104298 0.022220
23.89033 12.30863 0.37279 -0.043837 -0.068773 0.004140
24.70731 13.43604 0.37411 0.081889 -0.012667 0.025920
26.07750 13.31340 0.61023 0.112286 0.092749 -0.026396
26.62960 12.05692 0.86271 -0.067748 0.022482 -0.017089
25.82763 10.92165 0.83925 -0.055265 -0.019444 -0.017905
27.77952 14.61774 39.58130 -0.007786 -0.039392 -0.020747
27.50673 15.57474 38.60236 -0.012965 0.003725 0.023880
28.39104 15.73922 37.53549 -0.019790 0.018560 -0.036007
29.53628 14.94669 37.43837 0.054438 0.031650 -0.012602
29.82117 14.02173 38.44415 -0.001893 -0.003392 -0.011512
28.95238 13.86044 39.52548 0.009346 0.019012 -0.001092
19.69249 4.36269 0.82193 -0.058718 -0.065751 0.000284
23.62688 9.86031 0.57362 0.006601 0.027207 0.006423
26.85474 14.47237 0.62235 -0.061572 0.005423 -0.010644
18.17187 5.78752 39.76777 -0.067894 0.002836 -0.026068
21.59566 3.47394 1.85117 -0.004607 -0.026823 -0.007120
21.66666 10.69102 39.52408 -0.006913 0.024711 -0.004312
25.09263 8.28279 1.58153 -0.074837 0.049941 0.013941
23.53699 5.80156 1.76588 0.001273 -0.016281 0.010592
19.78008 8.38350 39.52016 -0.012886 -0.011340 -0.002892
22.82696 12.41764 0.17576 0.020895 -0.017125 0.005629
24.28337 14.42097 0.17701 -0.000360 0.025301 0.030505
27.68939 11.95402 1.08330 0.016867 -0.010226 0.011960
26.27065 9.95122 1.04195 -0.016326 0.004472 -0.021943
26.59937 16.17498 38.68483 -0.009248 -0.008480 -0.004351
28.17489 16.48539 36.76962 -0.016004 0.012725 -0.036749
30.72784 13.41745 38.39243 0.032813 -0.012872 -0.005218
29.18934 13.15493 0.32024 0.016913 0.007324 -0.000881
19.09147 3.54608 0.89109 -0.032855 -0.061634 -0.002195
30.20916 15.05508 36.58541 0.007495 0.026901 0.030447
-----------------------------------------------------------------------------------
total drift: 0.039136 -0.032846 0.044626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3461292413 eV
energy without entropy= -292.3582330092 energy(sigma->0) = -292.35016383
d Force = 0.1519973E-02[ 0.643E-03, 0.240E-02] d Energy = 0.1521646E-02-0.167E-05
d Force =-0.3073260E+01[-0.303E+01,-0.311E+01] d Ewald =-0.3073259E+01-0.129E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2720293E-03 (-0.2316988E-01)
number of electron 140.0000012 magnetization
augmentation part 5.9262710 magnetization
free energy = -0.292345851577E+03 energy without entropy= -0.292357941848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3613101E-03 (-0.5045918E-03)
number of electron 140.0000012 magnetization
augmentation part 5.9263560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
1.0384
free energy = -0.292346212888E+03 energy without entropy= -0.292358293680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9870530E-05 (-0.1249649E-04)
number of electron 140.0000012 magnetization
augmentation part 5.9261571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
0.9994 2.0808
free energy = -0.292346203017E+03 energy without entropy= -0.292358289007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.3279634E-04 (-0.6243105E-05)
number of electron 140.0000012 magnetization
augmentation part 5.9262601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
2.2512 0.9610 0.9610
free energy = -0.292346235813E+03 energy without entropy= -0.292358330436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.5112517E-05 (-0.1169182E-05)
number of electron 140.0000012 magnetization
augmentation part 5.9262601 magnetization
free energy = -0.292346240926E+03 energy without entropy= -0.292358333341E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3800 2 -60.4682 3 -60.4540 4 -62.3624 5 -60.3374
6 -60.4553 7 -60.4727 8 -60.3653 9 -62.4053 10 -62.3811
11 -60.4203 12 -59.2173 13 -59.1509 14 -60.4841 15 -59.1682
16 -59.1885 17 -60.3738 18 -58.9866 19 -59.0163 20 -58.9205
21 -59.0325 22 -59.0407 23 -75.6225 24 -75.8876 25 -81.4849
26 -80.9822 27 -80.9590 28 -81.0832 29 -81.0542 30 -43.1960
31 -43.2133 32 -42.3080 33 -42.4462 34 -42.5819 35 -42.2875
36 -42.3271 37 -42.2604 38 -42.2834 39 -42.4960 40 -45.4838
41 -42.2035
E-fermi : -5.7346 XC(G=0): -0.1236 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4500 2.00000
2 -27.3806 2.00000
3 -26.9971 2.00000
4 -26.9082 2.00000
5 -26.9044 2.00000
6 -24.7526 2.00000
7 -24.5626 2.00000
8 -22.8665 2.00000
9 -21.7748 2.00000
10 -21.3839 2.00000
11 -20.7015 2.00000
12 -20.1326 2.00000
13 -19.2451 2.00000
14 -18.9695 2.00000
15 -18.6972 2.00000
16 -18.4956 2.00000
17 -17.6768 2.00000
18 -17.6105 2.00000
19 -16.8356 2.00000
20 -16.0834 2.00000
21 -15.9819 2.00000
22 -15.3634 2.00000
23 -15.2746 2.00000
24 -15.0695 2.00000
25 -14.9592 2.00000
26 -14.4239 2.00000
27 -13.7826 2.00000
28 -13.6372 2.00000
29 -13.2927 2.00000
30 -12.9165 2.00000
31 -12.5138 2.00000
32 -12.3852 2.00000
33 -12.2155 2.00000
34 -11.9851 2.00000
35 -11.9163 2.00000
36 -11.8738 2.00000
37 -11.8259 2.00000
38 -11.5157 2.00000
39 -11.3829 2.00000
40 -11.2161 2.00000
41 -11.1910 2.00000
42 -11.0696 2.00000
43 -10.9624 2.00000
44 -10.7975 2.00000
45 -10.7026 2.00000
46 -10.5595 2.00000
47 -10.4968 2.00000
48 -10.3831 2.00000
49 -10.3567 2.00000
50 -10.1957 2.00000
51 -10.1278 2.00000
52 -9.8677 2.00000
53 -9.4600 2.00000
54 -9.1434 2.00000
55 -9.0210 2.00000
56 -8.8193 2.00000
57 -8.5330 2.00000
58 -8.0699 2.00000
59 -7.8708 2.00000
60 -7.7754 2.00000
61 -7.6273 2.00000
62 -7.4017 2.00000
63 -7.2426 2.00000
64 -7.1051 2.00000
65 -6.7668 2.00000
66 -6.7436 2.00000
67 -6.6586 2.00000
68 -6.5363 2.00000
69 -6.2613 2.00125
70 -5.9024 1.99875
71 -4.2979 -0.00000
72 -3.2693 -0.00000
73 -2.9791 -0.00000
74 -1.7225 -0.00000
75 -1.5535 -0.00000
76 -1.3161 -0.00000
77 -1.2852 -0.00000
78 -0.8093 -0.00000
79 -0.5853 -0.00000
80 -0.4412 -0.00000
81 -0.2397 0.00000
82 -0.1726 0.00000
83 -0.1420 0.00000
84 -0.1165 0.00000
85 -0.0496 0.00000
86 -0.0377 0.00000
87 0.0097 0.00000
88 0.0410 0.00000
89 0.0718 0.00000
90 0.0883 0.00000
91 0.1014 0.00000
92 0.1136 0.00000
93 0.1164 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.517 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.007 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.007 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.953 0.010 0.004 -19.677 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
9.023 -4.301 -0.078 -0.190 -0.570 -0.014 -0.043 -0.127
-4.301 2.204 0.101 0.109 0.375 0.010 0.027 0.081
-0.078 0.101 1.587 -0.157 0.009 0.147 -0.029 -0.010
-0.190 0.109 -0.157 1.280 0.293 -0.028 0.103 0.049
-0.570 0.375 0.009 0.293 1.907 -0.010 0.049 0.198
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-0.043 0.027 -0.029 0.103 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10329.38132 11843.83261 50.23333 4757.09790 -3455.98014 734.45948
Hartree 11239.50342 12856.74897 3061.31474 4605.70192 -2590.88131 289.19583
E(xc) -555.23635 -556.14876 -564.53300 -0.52620 -4.01990 2.38542
Local -23067.83883-26238.98032 -4764.53101 -9400.35014 5972.96905 -980.15236
n-local -261.39978 -259.62147 -246.61501 3.89029 6.69173 -7.61106
augment 27.54320 29.44633 27.19640 1.76214 0.42701 0.13902
Kinetic 2280.05212 2316.82773 2428.15460 32.89421 70.18394 -38.56135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5950392 -6.4950513 -7.3801054 0.4701143 -0.6096262 -0.1450332
in kB -0.1651003 -0.1625972 -0.1847537 0.0117689 -0.0152614 -0.0036308
external PRESSURE = -0.1708171 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.424E+02 0.286E+02 -.109E+03 -.388E+02 -.288E+02 -.250E+01 -.355E+01 0.257E+00 -.891E-03 0.113E-02 -.777E-03
0.122E+03 -.219E+01 0.503E+02 -.122E+03 0.314E+01 -.508E+02 0.348E+00 -.941E+00 0.474E+00 -.137E-02 0.701E-04 -.194E-03
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0.517E+01 0.119E+03 -.368E+02 -.255E+01 -.115E+03 0.365E+02 -.258E+01 -.347E+01 0.241E+00 0.539E-03 0.215E-03 -.101E-02
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0.115E+03 -.168E+02 0.550E+02 -.117E+03 0.166E+02 -.553E+02 0.120E+01 0.977E-01 0.439E+00 -.136E-02 0.970E-03 0.663E-03
0.207E+03 -.769E+02 0.106E+03 -.209E+03 0.785E+02 -.107E+03 0.244E+01 -.161E+01 0.142E+01 -.179E-02 0.713E-03 0.305E-03
0.953E+02 -.957E+01 0.410E+02 -.972E+02 0.563E+01 -.407E+02 0.201E+01 0.387E+01 -.277E+00 -.147E-02 0.124E-02 -.101E-03
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0.160E+03 -.148E+03 0.125E+02 -.163E+03 0.149E+03 -.128E+02 0.253E+01 -.122E+01 0.317E+00 0.904E-04 0.177E-02 0.111E-02
0.135E+03 -.210E+03 0.718E+01 -.136E+03 0.212E+03 -.764E+01 0.801E+00 -.148E+01 0.492E+00 -.967E-03 -.636E-03 0.264E-03
0.270E+01 -.594E+02 -.620E+02 -.637E+01 0.540E+02 0.616E+02 0.380E+01 0.548E+01 0.414E+00 -.190E-02 -.290E-02 -.135E-02
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-.818E+02 -.104E+03 0.412E+01 0.860E+02 0.105E+03 -.952E+01 -.427E+01 -.648E+00 0.537E+01 -.754E-03 -.290E-02 -.381E-02
0.721E+02 -.211E+03 0.778E+02 -.733E+02 0.212E+03 -.782E+02 0.119E+01 -.940E+00 0.407E+00 -.206E-02 -.352E-02 -.215E-02
-.215E+02 -.185E+03 0.182E+03 0.217E+02 0.185E+03 -.183E+03 -.174E+00 -.680E+00 0.861E+00 -.861E-03 -.934E-03 0.651E-03
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-.239E+03 0.597E+02 0.556E+02 0.240E+03 -.601E+02 -.561E+02 -.978E+00 0.358E+00 0.432E+00 -.251E-03 0.460E-03 0.166E-02
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0.472E+03 0.652E+01 0.176E+03 -.523E+03 0.425E+01 -.198E+03 0.506E+02 -.108E+02 0.226E+02 0.916E-03 0.133E-02 0.124E-02
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0.343E+03 -.304E+03 0.237E+03 -.373E+03 0.345E+03 -.262E+03 0.296E+02 -.405E+02 0.247E+02 0.464E-03 0.562E-03 -.333E-02
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0.824E+02 -.423E+02 0.449E+02 -.868E+02 0.454E+02 -.475E+02 0.436E+01 -.305E+01 0.260E+01 -.319E-03 0.210E-03 0.394E-04
0.789E+02 -.549E+02 0.105E+02 -.847E+02 0.555E+02 -.116E+02 0.584E+01 -.560E+00 0.115E+01 -.872E-04 0.276E-03 0.152E-03
0.527E+02 -.894E+02 0.106E+02 -.549E+02 0.947E+02 -.116E+02 0.223E+01 -.524E+01 0.105E+01 -.224E-03 -.243E-03 0.295E-04
-.888E+02 0.241E+02 -.355E+02 0.945E+02 -.246E+02 0.367E+02 -.566E+01 0.579E+00 -.120E+01 -.264E-03 -.650E-04 -.383E-03
-.739E+02 0.550E+02 -.181E+02 0.763E+02 -.604E+02 0.193E+02 -.241E+01 0.538E+01 -.118E+01 0.194E-03 0.474E-03 -.408E-03
0.566E+02 -.760E+02 0.135E+02 -.614E+02 0.792E+02 -.131E+02 0.480E+01 -.316E+01 -.458E+00 -.276E-03 -.533E-03 -.272E-03
0.654E+01 -.680E+02 0.678E+02 -.769E+01 0.719E+02 -.719E+02 0.114E+01 -.394E+01 0.404E+01 -.623E-04 -.212E-03 0.102E-03
-.864E+02 0.383E+02 0.123E+02 0.912E+02 -.415E+02 -.126E+02 -.479E+01 0.318E+01 0.281E+00 -.669E-04 -.254E-05 0.270E-03
-.614E+02 0.416E+02 -.528E+02 0.627E+02 -.453E+02 0.571E+02 -.130E+01 0.372E+01 -.422E+01 -.267E-03 -.271E-03 -.233E-03
0.747E+02 0.102E+03 -.815E+01 -.792E+02 -.108E+03 0.866E+01 0.445E+01 0.604E+01 -.509E+00 -.125E-03 0.488E-04 -.151E-03
-.614E+02 -.158E+02 0.719E+02 0.649E+02 0.164E+02 -.763E+02 -.353E+01 -.572E+00 0.448E+01 0.177E-03 0.223E-03 0.257E-03
-----------------------------------------------------------------------------------------------
-.448E+01 0.211E+02 0.189E+02 0.128E-12 0.234E-12 -.171E-12 0.455E+01 -.211E+02 -.189E+02 -.236E-01 0.480E-02 -.610E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.26993 5.57195 0.25222 0.144907 0.039821 0.035134
20.44871 6.48828 0.38286 0.053338 0.011583 0.024044
21.48801 5.77639 1.00953 -0.046947 0.066455 -0.058998
21.00546 4.39318 1.30519 0.040432 0.029554 -0.000430
22.72713 6.34918 1.28194 0.028583 0.000922 0.021318
22.85483 7.68200 0.90226 -0.094905 0.003390 -0.033385
21.82279 8.39646 0.28600 0.051914 -0.058501 0.068916
20.58454 7.82363 39.99986 -0.000943 -0.018250 -0.003962
22.29513 9.78942 0.05464 0.119393 -0.067186 0.028119
24.01733 8.58547 1.08469 0.040780 0.062969 0.035425
24.44847 11.03554 0.58946 -0.049896 -0.122324 0.019031
23.89011 12.30877 0.37364 -0.064651 -0.067977 0.001304
24.70695 13.43598 0.37452 0.084676 -0.023818 0.029060
26.07688 13.31251 0.61021 0.131193 0.109173 -0.031647
26.63019 12.05670 0.86221 -0.089331 0.016365 -0.019829
25.82800 10.92163 0.83895 -0.045421 -0.031533 -0.012958
27.77887 14.61644 39.58042 -0.002062 -0.043401 -0.026392
27.50560 15.57296 38.60131 -0.009127 0.004731 0.028480
28.39065 15.73940 37.53568 -0.014129 0.019263 -0.046783
29.53728 14.94862 37.43936 0.053051 0.031977 -0.018838
29.82150 14.02263 38.44445 0.004146 -0.007064 -0.018120
28.95187 13.85925 39.52471 0.006036 0.034986 -0.009735
19.69276 4.36275 0.82143 -0.046552 -0.050259 -0.000354
23.62705 9.86048 0.57446 0.005297 0.031470 0.006793
26.85394 14.47136 0.62056 -0.064247 0.014123 0.007984
18.17175 5.78770 39.76811 -0.098949 0.008788 -0.040121
21.59629 3.47378 1.85018 -0.005668 -0.025212 -0.007532
21.66785 10.69096 39.52308 -0.024230 0.045444 -0.014435
25.09228 8.28400 1.58523 -0.104327 0.054043 -0.001955
23.53637 5.80154 1.76573 0.007931 -0.020899 0.014845
19.78044 8.38363 39.52084 -0.020816 -0.006555 -0.007604
22.82634 12.41843 0.17648 0.036557 -0.023948 0.009897
24.28352 14.42067 0.17705 -0.003671 0.035260 0.029303
27.68988 11.95367 1.08162 0.026066 -0.008672 0.014275
26.27207 9.95114 1.04113 -0.028156 0.013014 -0.024807
26.59735 16.17137 38.68356 -0.016106 -0.001421 -0.005319
28.17378 16.48529 36.76961 -0.013896 0.011828 -0.034319
30.72841 13.41864 38.39270 0.032919 -0.011491 -0.004788
29.18853 13.15318 0.31843 0.020618 -0.001281 0.010114
19.09232 3.54634 0.89042 -0.045938 -0.079356 -0.000603
30.21117 15.05897 36.58706 0.002131 0.023990 0.038870
-----------------------------------------------------------------------------------
total drift: 0.038550 -0.031066 0.044766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3462409259 eV
energy without entropy= -292.3583333412 energy(sigma->0) = -292.35027173
d Force = 0.9434003E-04[-0.467E-04, 0.235E-03] d Energy = 0.1116846E-03-0.173E-04
d Force =-0.1106348E+01[-0.110E+01,-0.111E+01] d Ewald =-0.1106348E+01-0.111E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6187812E-03 (-0.6305100E-01)
number of electron 140.0000013 magnetization
augmentation part 5.9260667 magnetization
free energy = -0.292346854595E+03 energy without entropy= -0.292358907306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1052415E-02 (-0.1412712E-02)
number of electron 140.0000013 magnetization
augmentation part 5.9261408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
0.9980
free energy = -0.292347907009E+03 energy without entropy= -0.292359945617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.4235285E-04 (-0.3463871E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9259621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
0.9952 2.0528
free energy = -0.292347864656E+03 energy without entropy= -0.292359902446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7255305E-04 (-0.1770194E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9260201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
2.2280 0.9824 0.9824
free energy = -0.292347937209E+03 energy without entropy= -0.292359982865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7852865E-05 (-0.3621414E-05)
number of electron 140.0000013 magnetization
augmentation part 5.9260201 magnetization
free energy = -0.292347945062E+03 energy without entropy= -0.292359988695E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3772 2 -60.4699 3 -60.4551 4 -62.3617 5 -60.3379
6 -60.4555 7 -60.4737 8 -60.3664 9 -62.4048 10 -62.3837
11 -60.4199 12 -59.2171 13 -59.1488 14 -60.4845 15 -59.1679
16 -59.1900 17 -60.3767 18 -58.9871 19 -59.0184 20 -58.9227
21 -59.0352 22 -59.0433 23 -75.6172 24 -75.8919 25 -81.4948
26 -80.9720 27 -80.9601 28 -81.0768 29 -81.0608 30 -43.2020
31 -43.2159 32 -42.3101 33 -42.4417 34 -42.5770 35 -42.2883
36 -42.3311 37 -42.2615 38 -42.2814 39 -42.5016 40 -45.4868
41 -42.2079
E-fermi : -5.7323 XC(G=0): -0.1230 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4489 2.00000
2 -27.3671 2.00000
3 -26.9955 2.00000
4 -26.9305 2.00000
5 -26.8900 2.00000
6 -24.7584 2.00000
7 -24.5538 2.00000
8 -22.8712 2.00000
9 -21.7748 2.00000
10 -21.3856 2.00000
11 -20.7065 2.00000
12 -20.1313 2.00000
13 -19.2501 2.00000
14 -18.9676 2.00000
15 -18.6987 2.00000
16 -18.4998 2.00000
17 -17.6748 2.00000
18 -17.6122 2.00000
19 -16.8332 2.00000
20 -16.0910 2.00000
21 -15.9787 2.00000
22 -15.3647 2.00000
23 -15.2795 2.00000
24 -15.0733 2.00000
25 -14.9608 2.00000
26 -14.4235 2.00000
27 -13.7799 2.00000
28 -13.6418 2.00000
29 -13.2943 2.00000
30 -12.9220 2.00000
31 -12.5153 2.00000
32 -12.3890 2.00000
33 -12.2120 2.00000
34 -11.9863 2.00000
35 -11.9181 2.00000
36 -11.8745 2.00000
37 -11.8254 2.00000
38 -11.5147 2.00000
39 -11.3876 2.00000
40 -11.2160 2.00000
41 -11.1913 2.00000
42 -11.0660 2.00000
43 -10.9662 2.00000
44 -10.7993 2.00000
45 -10.6981 2.00000
46 -10.5593 2.00000
47 -10.4928 2.00000
48 -10.3769 2.00000
49 -10.3547 2.00000
50 -10.1957 2.00000
51 -10.1275 2.00000
52 -9.8726 2.00000
53 -9.4601 2.00000
54 -9.1479 2.00000
55 -9.0211 2.00000
56 -8.8232 2.00000
57 -8.5340 2.00000
58 -8.0708 2.00000
59 -7.8699 2.00000
60 -7.7730 2.00000
61 -7.6276 2.00000
62 -7.4012 2.00000
63 -7.2441 2.00000
64 -7.1102 2.00000
65 -6.7650 2.00000
66 -6.7415 2.00000
67 -6.6582 2.00000
68 -6.5373 2.00000
69 -6.2638 2.00111
70 -5.9002 1.99888
71 -4.2967 -0.00000
72 -3.2730 -0.00000
73 -2.9814 -0.00000
74 -1.7246 -0.00000
75 -1.5532 -0.00000
76 -1.3186 -0.00000
77 -1.2864 -0.00000
78 -0.8085 -0.00000
79 -0.5846 -0.00000
80 -0.4396 -0.00000
81 -0.2383 0.00000
82 -0.1769 0.00000
83 -0.1424 0.00000
84 -0.1142 0.00000
85 -0.0504 0.00000
86 -0.0368 0.00000
87 0.0102 0.00000
88 0.0404 0.00000
89 0.0726 0.00000
90 0.0893 0.00000
91 0.1025 0.00000
92 0.1141 0.00000
93 0.1165 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.001 -0.003 8.953 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.995 -4.283 -0.079 -0.186 -0.561 -0.014 -0.043 -0.126
-4.283 2.194 0.102 0.107 0.370 0.010 0.027 0.080
-0.079 0.102 1.586 -0.156 0.010 0.147 -0.028 -0.010
-0.186 0.107 -0.156 1.278 0.291 -0.028 0.103 0.049
-0.561 0.370 0.010 0.291 1.904 -0.010 0.049 0.197
-0.014 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.103 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10330.72163 11844.08963 50.33501 4760.04500 -3459.17969 734.60067
Hartree 11240.35549 12856.81854 3061.98627 4607.47823 -2593.10364 289.54131
E(xc) -555.23264 -556.14908 -564.53604 -0.52117 -4.02427 2.38509
Local -23070.02306-26239.28243 -4765.37278 -9404.94453 5978.28386 -980.70222
n-local -261.39486 -259.63735 -246.62111 3.86137 6.68586 -7.61337
augment 27.54377 29.44536 27.19538 1.75998 0.42925 0.14306
Kinetic 2279.97135 2316.84788 2428.23581 32.84028 70.29395 -38.53716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6584597 -6.4676018 -7.3776060 0.5191567 -0.6146893 -0.1826217
in kB -0.1666880 -0.1619101 -0.1846911 0.0129966 -0.0153881 -0.0045718
external PRESSURE = -0.1710964 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.422E+02 0.289E+02 -.109E+03 -.387E+02 -.291E+02 -.251E+01 -.357E+01 0.256E+00 0.356E-02 0.213E-02 0.438E-03
0.122E+03 -.227E+01 0.503E+02 -.122E+03 0.325E+01 -.508E+02 0.328E+00 -.951E+00 0.467E+00 0.310E-02 0.136E-02 0.105E-02
-.418E+02 0.110E+03 -.487E+02 0.428E+02 -.110E+03 0.490E+02 -.101E+01 -.804E-02 -.376E+00 0.114E-02 0.199E-02 -.754E-03
0.514E+01 0.119E+03 -.367E+02 -.256E+01 -.115E+03 0.365E+02 -.259E+01 -.349E+01 0.243E+00 0.318E-02 0.158E-02 -.124E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.166E+03 0.105E+03 -.240E+01 0.171E+01 -.145E+01 -.573E-04 0.889E-03 0.197E-04
-.528E+02 0.101E+03 -.463E+02 0.530E+02 -.102E+03 0.466E+02 -.262E+00 0.111E+01 -.388E+00 -.108E-02 0.123E-02 0.146E-02
0.116E+03 -.170E+02 0.550E+02 -.117E+03 0.169E+02 -.554E+02 0.119E+01 0.113E+00 0.423E+00 0.135E-02 -.116E-02 0.286E-02
0.206E+03 -.771E+02 0.106E+03 -.209E+03 0.787E+02 -.107E+03 0.245E+01 -.161E+01 0.143E+01 0.107E-02 -.454E-03 0.202E-02
0.956E+02 -.963E+01 0.411E+02 -.976E+02 0.574E+01 -.409E+02 0.202E+01 0.387E+01 -.277E+00 0.256E-02 0.317E-03 0.187E-02
-.378E+02 0.827E+02 -.432E+02 0.348E+02 -.858E+02 0.430E+02 0.298E+01 0.316E+01 0.163E+00 -.156E-02 0.269E-02 0.288E-02
-.181E+02 -.459E+02 -.110E+02 0.220E+02 0.514E+02 0.109E+02 -.389E+01 -.554E+01 0.283E-01 -.737E-03 -.104E-02 0.103E-02
0.160E+03 -.148E+03 0.122E+02 -.163E+03 0.149E+03 -.125E+02 0.255E+01 -.121E+01 0.321E+00 -.165E-03 -.413E-03 0.204E-02
0.135E+03 -.210E+03 0.694E+01 -.136E+03 0.211E+03 -.740E+01 0.777E+00 -.148E+01 0.488E+00 0.123E-02 0.216E-03 0.775E-03
0.286E+01 -.589E+02 -.623E+02 -.657E+01 0.535E+02 0.618E+02 0.380E+01 0.548E+01 0.405E+00 0.336E-03 -.117E-02 -.181E-02
-.195E+03 0.487E+02 -.877E+02 0.196E+03 -.490E+02 0.883E+02 -.142E+01 0.308E+00 -.628E+00 0.211E-03 0.328E-03 -.283E-02
-.167E+03 0.940E+02 -.502E+02 0.169E+03 -.962E+02 0.506E+02 -.196E+01 0.216E+01 -.391E+00 0.565E-03 0.650E-03 -.196E-02
-.820E+02 -.104E+03 0.433E+01 0.863E+02 0.105E+03 -.973E+01 -.428E+01 -.645E+00 0.538E+01 -.113E-02 -.346E-02 -.464E-02
0.722E+02 -.211E+03 0.782E+02 -.734E+02 0.212E+03 -.786E+02 0.120E+01 -.939E+00 0.402E+00 -.286E-02 -.439E-02 -.243E-02
-.215E+02 -.185E+03 0.182E+03 0.217E+02 0.185E+03 -.183E+03 -.168E+00 -.683E+00 0.864E+00 -.488E-03 -.333E-03 -.112E-03
-.174E+03 -.619E+02 0.187E+03 0.175E+03 0.619E+02 -.188E+03 -.650E+00 -.534E-01 0.961E+00 0.248E-02 0.354E-02 0.244E-02
-.239E+03 0.595E+02 0.556E+02 0.240E+03 -.598E+02 -.560E+02 -.969E+00 0.360E+00 0.427E+00 0.554E-03 0.133E-02 0.190E-02
-.190E+03 0.611E+02 -.709E+02 0.191E+03 -.618E+02 0.716E+02 -.873E+00 0.776E+00 -.796E+00 -.178E-02 -.207E-02 -.150E-02
0.210E+03 0.291E+03 -.184E+02 -.211E+03 -.293E+03 0.182E+02 0.123E+01 0.194E+01 0.187E+00 0.238E-02 -.101E-02 -.122E-02
-.270E+02 -.514E+02 -.351E+01 0.280E+02 0.531E+02 0.339E+01 -.108E+01 -.176E+01 0.130E+00 0.168E-02 0.199E-02 0.371E-02
-.264E+02 -.304E+03 -.250E+03 0.209E+02 0.335E+03 0.280E+03 0.547E+01 -.313E+02 -.295E+02 -.634E-02 -.528E-02 -.858E-02
0.472E+03 0.664E+01 0.175E+03 -.522E+03 0.404E+01 -.198E+03 0.505E+02 -.107E+02 0.225E+02 -.295E-02 0.244E-02 -.134E-04
-.153E+03 0.431E+03 -.207E+03 0.181E+03 -.473E+03 0.232E+03 -.279E+02 0.419E+02 -.252E+02 0.428E-02 -.187E-02 -.505E-02
0.343E+03 -.304E+03 0.238E+03 -.372E+03 0.344E+03 -.263E+03 0.296E+02 -.404E+02 0.247E+02 0.154E-02 0.430E-02 -.601E-02
-.399E+03 0.222E+03 -.234E+03 0.447E+03 -.237E+03 0.257E+03 -.483E+02 0.149E+02 -.231E+02 -.102E-01 0.730E-02 0.159E-01
-.683E+02 0.618E+02 -.454E+02 0.727E+02 -.648E+02 0.481E+02 -.441E+01 0.298E+01 -.263E+01 0.109E-03 0.189E-03 -.129E-03
0.824E+02 -.424E+02 0.448E+02 -.868E+02 0.454E+02 -.475E+02 0.436E+01 -.305E+01 0.260E+01 0.222E-03 0.178E-03 0.269E-03
0.789E+02 -.550E+02 0.104E+02 -.847E+02 0.555E+02 -.116E+02 0.584E+01 -.570E+00 0.115E+01 0.176E-03 -.221E-04 0.339E-03
0.527E+02 -.894E+02 0.106E+02 -.549E+02 0.946E+02 -.116E+02 0.223E+01 -.524E+01 0.105E+01 0.180E-03 0.147E-03 0.406E-04
-.888E+02 0.241E+02 -.354E+02 0.944E+02 -.247E+02 0.366E+02 -.565E+01 0.581E+00 -.119E+01 0.730E-05 0.121E-03 -.488E-03
-.740E+02 0.551E+02 -.180E+02 0.764E+02 -.604E+02 0.191E+02 -.242E+01 0.538E+01 -.117E+01 0.920E-04 0.269E-03 -.477E-03
0.568E+02 -.759E+02 0.136E+02 -.616E+02 0.791E+02 -.132E+02 0.481E+01 -.315E+01 -.455E+00 -.141E-03 -.607E-03 -.309E-03
0.661E+01 -.680E+02 0.679E+02 -.777E+01 0.719E+02 -.719E+02 0.114E+01 -.393E+01 0.404E+01 0.868E-04 -.281E-03 0.153E-03
-.864E+02 0.382E+02 0.123E+02 0.912E+02 -.414E+02 -.125E+02 -.479E+01 0.318E+01 0.281E+00 -.110E-04 0.149E-03 0.287E-03
-.614E+02 0.417E+02 -.527E+02 0.627E+02 -.454E+02 0.570E+02 -.130E+01 0.373E+01 -.421E+01 -.259E-03 -.161E-03 -.261E-03
0.747E+02 0.102E+03 -.812E+01 -.792E+02 -.108E+03 0.863E+01 0.445E+01 0.606E+01 -.509E+00 0.452E-05 -.574E-03 0.665E-04
-.615E+02 -.161E+02 0.717E+02 0.650E+02 0.167E+02 -.762E+02 -.354E+01 -.589E+00 0.447E+01 0.184E-03 0.348E-03 0.499E-03
-----------------------------------------------------------------------------------------------
-.444E+01 0.211E+02 0.189E+02 -.284E-12 -.430E-12 -.995E-13 0.448E+01 -.211E+02 -.189E+02 0.248E-02 0.114E-01 0.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27073 5.57280 0.25225 0.016873 0.009639 -0.002561
20.44891 6.48837 0.38310 0.023641 0.029631 0.005339
21.48743 5.77671 1.00875 0.018938 0.051844 -0.027435
21.00667 4.39353 1.30427 -0.003657 -0.008768 -0.003503
22.72686 6.34916 1.28215 0.000764 0.013321 0.006904
22.85401 7.68239 0.90291 -0.013708 -0.017663 0.007816
21.82356 8.39618 0.28722 -0.009816 -0.016539 0.029494
20.58459 7.82350 0.00049 0.026046 0.000607 0.000732
22.29646 9.78945 0.05506 0.070719 -0.023218 -0.004212
24.01743 8.58678 1.08785 -0.022518 0.044922 0.012331
24.44837 11.03500 0.59092 -0.057137 -0.082394 0.006490
23.88914 12.30833 0.37496 -0.012654 -0.042122 0.009246
24.70723 13.43565 0.37544 0.040329 -0.047665 0.022742
26.07720 13.31220 0.60988 0.090006 0.077102 -0.033763
26.63024 12.05654 0.86125 -0.059850 -0.004633 -0.014515
25.82812 10.92130 0.83835 -0.030313 -0.031137 -0.006402
27.77785 14.61400 39.57879 -0.001985 -0.032305 -0.029847
27.50377 15.57026 38.59998 0.011046 0.005333 0.010179
28.38992 15.73987 37.53551 0.000100 0.005244 -0.040006
29.53934 14.95191 37.44070 0.016661 0.033246 -0.002461
29.82205 14.02396 38.44473 0.020484 -0.004206 -0.032823
28.95113 13.85776 39.52341 0.009741 0.037297 -0.013021
19.69271 4.36236 0.82064 0.006819 0.004972 0.000574
23.62737 9.86104 0.57583 -0.004913 0.005496 0.010310
26.85206 14.46995 0.61789 -0.028911 0.052775 0.019236
18.17059 5.78806 39.76824 0.012153 -0.000223 0.003774
21.59720 3.47327 1.84859 -0.006476 -0.002960 -0.014671
21.66945 10.69133 39.52138 0.012550 -0.014616 0.018822
25.09073 8.28640 1.59092 -0.070382 0.042737 0.013439
23.53550 5.80129 1.76564 0.018746 -0.027398 0.021783
19.78080 8.38376 39.52183 -0.025953 -0.003051 -0.011285
22.82575 12.41941 0.17770 0.030777 -0.030658 0.011258
24.28373 14.42056 0.17740 0.001353 0.025837 0.032301
27.69090 11.95304 1.07918 0.002597 -0.007025 0.010542
26.27398 9.95116 1.03962 -0.038223 0.018559 -0.026444
26.59408 16.16579 38.68155 -0.026607 0.008298 -0.005024
28.17194 16.48526 36.76926 -0.012165 0.013294 -0.032519
30.72961 13.42038 38.39306 0.025338 -0.004978 -0.002741
29.18748 13.15047 0.31574 0.023087 -0.005929 0.017460
19.09319 3.54596 0.88940 -0.062555 -0.094434 -0.000874
30.21429 15.06521 36.59000 0.009052 0.021766 0.033335
-----------------------------------------------------------------------------------
total drift: 0.042997 -0.030191 0.041840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3479450622 eV
energy without entropy= -292.3599886950 energy(sigma->0) = -292.35195961
d Force = 0.1670186E-02[ 0.106E-02, 0.228E-02] d Energy = 0.1704136E-02-0.340E-04
d Force =-0.1698697E+01[-0.169E+01,-0.171E+01] d Ewald =-0.1698697E+01 0.240E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001704 1 .order -0.001670 -0.002281 -0.001060
(g-gl).g = 0.846E-02 g.g = 0.116E-01 gl.gl = 0.908E-02
g(Force) = 0.116E-01 g(Stress)= 0.000E+00 ortho =-0.380E-03
gamma = 0.93124
trial = 0.20365
opt step = 0.38048 (harmonic = 0.38048) maximal distance =0.01165545
next E = -292.348371 (d E = -0.00213)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3432426E-03 (-0.4753188E-01)
number of electron 140.0000013 magnetization
augmentation part 5.9258918 magnetization
free energy = -0.292347593967E+03 energy without entropy= -0.292359605595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8006034E-03 (-0.1070732E-02)
number of electron 140.0000013 magnetization
augmentation part 5.9259406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
0.9989
free energy = -0.292348394570E+03 energy without entropy= -0.292360394367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3317098E-04 (-0.2599974E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9257924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
0.9945 2.0611
free energy = -0.292348361399E+03 energy without entropy= -0.292360360094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5064661E-04 (-0.1344246E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9258432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
2.2333 0.9802 0.9802
free energy = -0.292348412046E+03 energy without entropy= -0.292360416424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6612937E-05 (-0.2724419E-05)
number of electron 140.0000013 magnetization
augmentation part 5.9258432 magnetization
free energy = -0.292348418659E+03 energy without entropy= -0.292360421164E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3738 2 -60.4714 3 -60.4560 4 -62.3605 5 -60.3384
6 -60.4558 7 -60.4747 8 -60.3672 9 -62.4042 10 -62.3863
11 -60.4200 12 -59.2171 13 -59.1469 14 -60.4853 15 -59.1679
16 -59.1916 17 -60.3799 18 -58.9880 19 -59.0209 20 -58.9253
21 -59.0380 22 -59.0461 23 -75.6119 24 -75.8961 25 -81.5036
26 -80.9623 27 -80.9602 28 -81.0715 29 -81.0664 30 -43.2073
31 -43.2178 32 -42.3121 33 -42.4379 34 -42.5729 35 -42.2892
36 -42.3354 37 -42.2634 38 -42.2804 39 -42.5071 40 -45.4890
41 -42.2126
E-fermi : -5.7307 XC(G=0): -0.1238 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4487 2.00000
2 -27.3549 2.00000
3 -26.9936 2.00000
4 -26.9503 2.00000
5 -26.8762 2.00000
6 -24.7636 2.00000
7 -24.5454 2.00000
8 -22.8753 2.00000
9 -21.7752 2.00000
10 -21.3877 2.00000
11 -20.7109 2.00000
12 -20.1303 2.00000
13 -19.2548 2.00000
14 -18.9661 2.00000
15 -18.7006 2.00000
16 -18.5038 2.00000
17 -17.6729 2.00000
18 -17.6139 2.00000
19 -16.8311 2.00000
20 -16.0978 2.00000
21 -15.9758 2.00000
22 -15.3662 2.00000
23 -15.2837 2.00000
24 -15.0771 2.00000
25 -14.9623 2.00000
26 -14.4234 2.00000
27 -13.7776 2.00000
28 -13.6460 2.00000
29 -13.2957 2.00000
30 -12.9266 2.00000
31 -12.5167 2.00000
32 -12.3928 2.00000
33 -12.2087 2.00000
34 -11.9875 2.00000
35 -11.9197 2.00000
36 -11.8751 2.00000
37 -11.8248 2.00000
38 -11.5140 2.00000
39 -11.3921 2.00000
40 -11.2163 2.00000
41 -11.1913 2.00000
42 -11.0626 2.00000
43 -10.9697 2.00000
44 -10.8013 2.00000
45 -10.6939 2.00000
46 -10.5595 2.00000
47 -10.4894 2.00000
48 -10.3719 2.00000
49 -10.3523 2.00000
50 -10.1958 2.00000
51 -10.1272 2.00000
52 -9.8767 2.00000
53 -9.4604 2.00000
54 -9.1522 2.00000
55 -9.0218 2.00000
56 -8.8272 2.00000
57 -8.5354 2.00000
58 -8.0719 2.00000
59 -7.8688 2.00000
60 -7.7710 2.00000
61 -7.6274 2.00000
62 -7.4002 2.00000
63 -7.2455 2.00000
64 -7.1150 2.00000
65 -6.7630 2.00000
66 -6.7398 2.00000
67 -6.6577 2.00000
68 -6.5388 2.00000
69 -6.2665 2.00100
70 -5.8986 1.99900
71 -4.2955 -0.00000
72 -3.2761 -0.00000
73 -2.9831 -0.00000
74 -1.7268 -0.00000
75 -1.5533 -0.00000
76 -1.3214 -0.00000
77 -1.2881 -0.00000
78 -0.8076 -0.00000
79 -0.5851 -0.00000
80 -0.4378 -0.00000
81 -0.2384 0.00000
82 -0.1807 0.00000
83 -0.1428 0.00000
84 -0.1124 0.00000
85 -0.0509 0.00000
86 -0.0351 0.00000
87 0.0093 0.00000
88 0.0391 0.00000
89 0.0718 0.00000
90 0.0897 0.00000
91 0.1015 0.00000
92 0.1130 0.00000
93 0.1160 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.001 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.008 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.970 -4.269 -0.080 -0.182 -0.552 -0.014 -0.042 -0.125
-4.269 2.185 0.102 0.104 0.365 0.010 0.026 0.080
-0.080 0.102 1.585 -0.155 0.012 0.147 -0.028 -0.010
-0.182 0.104 -0.155 1.276 0.290 -0.028 0.102 0.049
-0.552 0.365 0.012 0.290 1.902 -0.010 0.049 0.197
-0.014 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.125 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10331.85779 11844.30586 50.43922 4762.60644 -3461.94293 734.72155
Hartree 11241.07444 12856.87825 3062.57878 4609.02775 -2595.02480 289.83362
E(xc) -555.22939 -556.14922 -564.53852 -0.51683 -4.02801 2.38481
Local -23071.87261-26239.53750 -4766.12913 -9408.94417 5982.87545 -981.16948
n-local -261.39297 -259.65413 -246.62586 3.83708 6.68105 -7.61586
augment 27.54379 29.44395 27.19387 1.75813 0.43108 0.14658
Kinetic 2279.89961 2316.86257 2428.30450 32.79227 70.38811 -38.51528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7194789 -6.4503552 -7.3772867 0.5606693 -0.6200533 -0.2140585
in kB -0.1682156 -0.1614783 -0.1846831 0.0140358 -0.0155224 -0.0053587
external PRESSURE = -0.1714590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.421E+02 0.291E+02 -.110E+03 -.385E+02 -.294E+02 -.253E+01 -.358E+01 0.257E+00 0.374E-02 0.203E-02 0.533E-03
0.122E+03 -.234E+01 0.504E+02 -.122E+03 0.334E+01 -.508E+02 0.312E+00 -.960E+00 0.460E+00 0.347E-02 0.140E-02 0.112E-02
-.418E+02 0.110E+03 -.486E+02 0.429E+02 -.110E+03 0.489E+02 -.995E+00 -.245E-01 -.362E+00 0.156E-02 0.193E-02 -.543E-03
0.513E+01 0.119E+03 -.367E+02 -.257E+01 -.115E+03 0.364E+02 -.260E+01 -.351E+01 0.245E+00 0.344E-02 0.148E-02 -.919E-03
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.166E+03 0.105E+03 -.241E+01 0.172E+01 -.146E+01 0.446E-03 0.810E-03 0.139E-03
-.531E+02 0.101E+03 -.463E+02 0.534E+02 -.102E+03 0.467E+02 -.243E+00 0.110E+01 -.372E+00 -.504E-03 0.102E-02 0.141E-02
0.116E+03 -.172E+02 0.551E+02 -.117E+03 0.171E+02 -.555E+02 0.118E+01 0.127E+00 0.411E+00 0.164E-02 -.115E-02 0.272E-02
0.206E+03 -.773E+02 0.106E+03 -.209E+03 0.789E+02 -.107E+03 0.246E+01 -.161E+01 0.143E+01 0.153E-02 -.469E-03 0.203E-02
0.960E+02 -.969E+01 0.413E+02 -.979E+02 0.583E+01 -.410E+02 0.202E+01 0.387E+01 -.277E+00 0.272E-02 0.175E-03 0.186E-02
-.375E+02 0.829E+02 -.433E+02 0.344E+02 -.860E+02 0.431E+02 0.297E+01 0.316E+01 0.167E+00 -.969E-03 0.225E-02 0.264E-02
-.183E+02 -.462E+02 -.112E+02 0.221E+02 0.516E+02 0.112E+02 -.390E+01 -.553E+01 0.185E-01 -.316E-03 -.105E-02 0.100E-02
0.160E+03 -.148E+03 0.120E+02 -.163E+03 0.150E+03 -.123E+02 0.258E+01 -.119E+01 0.325E+00 0.288E-03 -.412E-03 0.190E-02
0.136E+03 -.210E+03 0.673E+01 -.136E+03 0.211E+03 -.719E+01 0.757E+00 -.148E+01 0.484E+00 0.160E-02 0.287E-03 0.712E-03
0.300E+01 -.585E+02 -.625E+02 -.674E+01 0.531E+02 0.621E+02 0.379E+01 0.549E+01 0.396E+00 0.705E-03 -.849E-03 -.166E-02
-.195E+03 0.488E+02 -.877E+02 0.196E+03 -.492E+02 0.883E+02 -.140E+01 0.301E+00 -.628E+00 0.451E-03 0.414E-03 -.258E-02
-.168E+03 0.941E+02 -.500E+02 0.169E+03 -.963E+02 0.504E+02 -.195E+01 0.215E+01 -.380E+00 0.750E-03 0.483E-03 -.174E-02
-.822E+02 -.104E+03 0.451E+01 0.864E+02 0.104E+03 -.992E+01 -.429E+01 -.640E+00 0.538E+01 -.734E-03 -.292E-02 -.417E-02
0.723E+02 -.211E+03 0.786E+02 -.735E+02 0.212E+03 -.790E+02 0.121E+01 -.936E+00 0.396E+00 -.228E-02 -.383E-02 -.213E-02
-.215E+02 -.185E+03 0.182E+03 0.217E+02 0.185E+03 -.183E+03 -.163E+00 -.687E+00 0.868E+00 -.307E-03 -.285E-03 -.504E-04
-.175E+03 -.624E+02 0.186E+03 0.175E+03 0.625E+02 -.187E+03 -.672E+00 -.607E-01 0.963E+00 0.219E-02 0.318E-02 0.222E-02
-.239E+03 0.593E+02 0.555E+02 0.240E+03 -.596E+02 -.560E+02 -.962E+00 0.362E+00 0.423E+00 0.493E-03 0.128E-02 0.168E-02
-.190E+03 0.613E+02 -.707E+02 0.191E+03 -.620E+02 0.715E+02 -.874E+00 0.780E+00 -.798E+00 -.148E-02 -.167E-02 -.137E-02
0.210E+03 0.291E+03 -.183E+02 -.211E+03 -.293E+03 0.181E+02 0.123E+01 0.195E+01 0.180E+00 0.282E-02 -.104E-02 -.799E-03
-.268E+02 -.511E+02 -.354E+01 0.279E+02 0.529E+02 0.342E+01 -.109E+01 -.176E+01 0.135E+00 0.203E-02 0.158E-02 0.344E-02
-.265E+02 -.304E+03 -.250E+03 0.210E+02 0.336E+03 0.279E+03 0.551E+01 -.314E+02 -.294E+02 -.508E-02 -.444E-02 -.775E-02
0.471E+03 0.675E+01 0.175E+03 -.522E+03 0.385E+01 -.197E+03 0.504E+02 -.106E+02 0.224E+02 -.208E-02 0.227E-02 0.110E-03
-.153E+03 0.431E+03 -.207E+03 0.181E+03 -.473E+03 0.232E+03 -.278E+02 0.419E+02 -.251E+02 0.444E-02 -.156E-02 -.421E-02
0.342E+03 -.303E+03 0.238E+03 -.372E+03 0.344E+03 -.263E+03 0.295E+02 -.404E+02 0.248E+02 0.193E-02 0.365E-02 -.486E-02
-.398E+03 0.222E+03 -.235E+03 0.447E+03 -.237E+03 0.258E+03 -.483E+02 0.149E+02 -.233E+02 -.836E-02 0.600E-02 0.140E-01
-.683E+02 0.618E+02 -.454E+02 0.727E+02 -.648E+02 0.481E+02 -.441E+01 0.298E+01 -.264E+01 0.220E-03 0.187E-03 -.922E-04
0.824E+02 -.424E+02 0.448E+02 -.868E+02 0.455E+02 -.474E+02 0.437E+01 -.305E+01 0.260E+01 0.339E-03 0.158E-03 0.297E-03
0.789E+02 -.551E+02 0.104E+02 -.847E+02 0.556E+02 -.116E+02 0.585E+01 -.578E+00 0.115E+01 0.256E-03 -.320E-04 0.338E-03
0.527E+02 -.894E+02 0.106E+02 -.550E+02 0.946E+02 -.116E+02 0.223E+01 -.523E+01 0.105E+01 0.292E-03 0.166E-03 0.404E-04
-.888E+02 0.241E+02 -.353E+02 0.944E+02 -.247E+02 0.365E+02 -.564E+01 0.582E+00 -.118E+01 0.628E-04 0.142E-03 -.471E-03
-.741E+02 0.551E+02 -.178E+02 0.764E+02 -.605E+02 0.190E+02 -.242E+01 0.537E+01 -.117E+01 0.135E-03 0.189E-03 -.433E-03
0.569E+02 -.758E+02 0.137E+02 -.618E+02 0.789E+02 -.133E+02 0.483E+01 -.314E+01 -.453E+00 -.289E-04 -.546E-03 -.273E-03
0.667E+01 -.679E+02 0.679E+02 -.783E+01 0.719E+02 -.719E+02 0.115E+01 -.393E+01 0.404E+01 0.112E-03 -.276E-03 0.174E-03
-.864E+02 0.382E+02 0.122E+02 0.912E+02 -.413E+02 -.125E+02 -.478E+01 0.317E+01 0.280E+00 -.424E-04 0.180E-03 0.256E-03
-.614E+02 0.418E+02 -.527E+02 0.627E+02 -.455E+02 0.569E+02 -.130E+01 0.374E+01 -.421E+01 -.216E-03 -.891E-04 -.272E-03
0.747E+02 0.102E+03 -.809E+01 -.792E+02 -.108E+03 0.860E+01 0.445E+01 0.607E+01 -.508E+00 0.104E-03 -.575E-03 0.111E-03
-.616E+02 -.163E+02 0.716E+02 0.651E+02 0.169E+02 -.761E+02 -.355E+01 -.604E+00 0.447E+01 0.144E-03 0.326E-03 0.492E-03
-----------------------------------------------------------------------------------------------
-.440E+01 0.211E+02 0.189E+02 0.242E-12 -.185E-12 -.568E-13 0.443E+01 -.212E+02 -.189E+02 0.155E-01 0.104E-01 0.485E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27143 5.57353 0.25227 -0.095528 -0.017497 -0.034827
20.44908 6.48845 0.38331 -0.001809 0.045559 -0.010853
21.48693 5.77698 1.00807 0.075167 0.036642 -0.000345
21.00772 4.39384 1.30347 -0.041878 -0.042151 -0.006272
22.72663 6.34913 1.28233 -0.023123 0.024324 -0.006044
22.85330 7.68272 0.90348 0.056904 -0.036200 0.043823
21.82423 8.39594 0.28828 -0.062447 0.019631 -0.003984
20.58464 7.82338 0.00103 0.049610 0.016744 0.004892
22.29761 9.78948 0.05542 0.030051 0.014765 -0.031994
24.01751 8.58793 1.09059 -0.076969 0.028673 -0.007344
24.44828 11.03453 0.59218 -0.063351 -0.048267 -0.004268
23.88829 12.30794 0.37611 0.032054 -0.021529 0.016102
24.70747 13.43536 0.37623 0.002012 -0.065785 0.016814
26.07749 13.31193 0.60959 0.053929 0.049647 -0.035202
26.63028 12.05639 0.86041 -0.034295 -0.022737 -0.009451
25.82822 10.92102 0.83784 -0.018155 -0.030897 -0.001014
27.77697 14.61189 39.57737 -0.002725 -0.021245 -0.033544
27.50218 15.56792 38.59882 0.028364 0.006861 -0.007678
28.38928 15.74027 37.53536 0.012977 -0.007767 -0.033273
29.54114 14.95477 37.44186 -0.014553 0.034761 0.011326
29.82252 14.02511 38.44497 0.034659 -0.001454 -0.044383
28.95049 13.85647 39.52229 0.014380 0.038386 -0.016179
19.69267 4.36202 0.81996 0.053234 0.052406 0.001294
23.62764 9.86153 0.57701 -0.013357 -0.017011 0.013601
26.85043 14.46872 0.61556 0.002564 0.088096 0.030135
18.16958 5.78838 39.76836 0.107979 -0.007338 0.041530
21.59800 3.47284 1.84721 -0.006442 0.015776 -0.020675
21.67084 10.69165 39.51991 0.043272 -0.066412 0.047594
25.08938 8.28848 1.59585 -0.042612 0.033968 0.025526
23.53475 5.80107 1.76556 0.028209 -0.033058 0.027815
19.78112 8.38387 39.52268 -0.030388 -0.000011 -0.014478
22.82523 12.42026 0.17875 0.025824 -0.036473 0.012493
24.28391 14.42046 0.17771 0.005668 0.017827 0.034914
27.69178 11.95249 1.07705 -0.017698 -0.005549 0.007274
26.27564 9.95118 1.03831 -0.046984 0.023554 -0.027963
26.59123 16.16095 38.67980 -0.035530 0.016578 -0.004877
28.17033 16.48523 36.76896 -0.010650 0.014486 -0.031006
30.73065 13.42188 38.39338 0.018787 0.000779 -0.000945
29.18657 13.14811 0.31340 0.025281 -0.009941 0.023732
19.09394 3.54563 0.88850 -0.077232 -0.107965 -0.001137
30.21699 15.07063 36.59254 0.014800 0.019823 0.028871
-----------------------------------------------------------------------------------
total drift: 0.045372 -0.030785 0.039920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3484186587 eV
energy without entropy= -292.3604211643 energy(sigma->0) = -292.35241949
d Force = 0.4584323E-03[-0.337E-05, 0.920E-03] d Energy = 0.4735965E-03-0.152E-04
d Force =-0.1456382E+01[-0.145E+01,-0.146E+01] d Ewald =-0.1456382E+01 0.495E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.7242479E-03 (-0.3678165E-01)
number of electron 140.0000012 magnetization
augmentation part 5.9264311 magnetization
free energy = -0.292349136294E+03 energy without entropy= -0.292361108946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6335208E-03 (-0.8319901E-03)
number of electron 140.0000012 magnetization
augmentation part 5.9266548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
0.9611
free energy = -0.292349769814E+03 energy without entropy= -0.292361738886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.2866772E-04 (-0.1965331E-04)
number of electron 140.0000012 magnetization
augmentation part 5.9267880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
0.9967 2.0091
free energy = -0.292349741147E+03 energy without entropy= -0.292361707304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4422332E-04 (-0.1188283E-04)
number of electron 140.0000012 magnetization
augmentation part 5.9268601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
2.2004 0.9668 0.9668
free energy = -0.292349785370E+03 energy without entropy= -0.292361749604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5864285E-05 (-0.2370358E-05)
number of electron 140.0000012 magnetization
augmentation part 5.9268601 magnetization
free energy = -0.292349791234E+03 energy without entropy= -0.292361754736E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3741 2 -60.4674 3 -60.4518 4 -62.3581 5 -60.3341
6 -60.4522 7 -60.4706 8 -60.3630 9 -62.4027 10 -62.3841
11 -60.4189 12 -59.2156 13 -59.1448 14 -60.4852 15 -59.1668
16 -59.1903 17 -60.3828 18 -58.9905 19 -59.0238 20 -58.9279
21 -59.0414 22 -59.0505 23 -75.6088 24 -75.9009 25 -81.5127
26 -80.9690 27 -80.9586 28 -81.0713 29 -81.0618 30 -43.1993
31 -43.2107 32 -42.3120 33 -42.4255 34 -42.5647 35 -42.2933
36 -42.3337 37 -42.2643 38 -42.2832 39 -42.5054 40 -45.4648
41 -42.2154
E-fermi : -5.7291 XC(G=0): -0.1229 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4526 2.00000
2 -27.3605 2.00000
3 -26.9946 2.00000
4 -26.9662 2.00000
5 -26.8861 2.00000
6 -24.7716 2.00000
7 -24.5429 2.00000
8 -22.8765 2.00000
9 -21.7732 2.00000
10 -21.3903 2.00000
11 -20.7071 2.00000
12 -20.1304 2.00000
13 -19.2551 2.00000
14 -18.9629 2.00000
15 -18.7015 2.00000
16 -18.5069 2.00000
17 -17.6686 2.00000
18 -17.6104 2.00000
19 -16.8319 2.00000
20 -16.1003 2.00000
21 -15.9765 2.00000
22 -15.3688 2.00000
23 -15.2777 2.00000
24 -15.0789 2.00000
25 -14.9627 2.00000
26 -14.4202 2.00000
27 -13.7767 2.00000
28 -13.6483 2.00000
29 -13.2934 2.00000
30 -12.9222 2.00000
31 -12.5196 2.00000
32 -12.3946 2.00000
33 -12.2093 2.00000
34 -11.9875 2.00000
35 -11.9157 2.00000
36 -11.8728 2.00000
37 -11.8237 2.00000
38 -11.5161 2.00000
39 -11.3965 2.00000
40 -11.2156 2.00000
41 -11.1904 2.00000
42 -11.0621 2.00000
43 -10.9709 2.00000
44 -10.8031 2.00000
45 -10.6940 2.00000
46 -10.5586 2.00000
47 -10.4888 2.00000
48 -10.3738 2.00000
49 -10.3530 2.00000
50 -10.1964 2.00000
51 -10.1291 2.00000
52 -9.8719 2.00000
53 -9.4600 2.00000
54 -9.1521 2.00000
55 -9.0214 2.00000
56 -8.8313 2.00000
57 -8.5348 2.00000
58 -8.0733 2.00000
59 -7.8690 2.00000
60 -7.7719 2.00000
61 -7.6245 2.00000
62 -7.4012 2.00000
63 -7.2436 2.00000
64 -7.1213 2.00000
65 -6.7631 2.00000
66 -6.7375 2.00000
67 -6.6562 2.00000
68 -6.5396 2.00000
69 -6.2695 2.00090
70 -5.8971 1.99910
71 -4.2903 -0.00000
72 -3.2696 -0.00000
73 -2.9774 -0.00000
74 -1.7262 -0.00000
75 -1.5527 -0.00000
76 -1.3231 -0.00000
77 -1.2887 -0.00000
78 -0.8090 -0.00000
79 -0.5876 -0.00000
80 -0.4433 -0.00000
81 -0.2382 0.00000
82 -0.1773 0.00000
83 -0.1424 0.00000
84 -0.1123 0.00000
85 -0.0511 0.00000
86 -0.0368 0.00000
87 0.0102 0.00000
88 0.0401 0.00000
89 0.0724 0.00000
90 0.0887 0.00000
91 0.1017 0.00000
92 0.1138 0.00000
93 0.1170 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.001 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.987 -4.279 -0.078 -0.186 -0.560 -0.014 -0.042 -0.126
-4.279 2.191 0.101 0.106 0.370 0.010 0.027 0.080
-0.078 0.101 1.585 -0.155 0.011 0.147 -0.028 -0.010
-0.186 0.106 -0.155 1.276 0.291 -0.028 0.102 0.049
-0.560 0.370 0.011 0.291 1.904 -0.010 0.049 0.197
-0.014 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10333.14458 11845.20543 50.88439 4765.18201 -3463.75923 735.41162
Hartree 11241.68435 12857.82573 3063.64886 4610.77219 -2596.39863 290.16151
E(xc) -555.23879 -556.16182 -564.55422 -0.51319 -4.03024 2.38628
Local -23073.63760-26241.37223 -4767.73612 -9413.20739 5986.02568 -982.11216
n-local -261.41267 -259.66280 -246.64275 3.83967 6.68199 -7.63434
augment 27.54316 29.44378 27.19446 1.75980 0.43145 0.14687
Kinetic 2279.91764 2316.93976 2428.44316 32.72229 70.39807 -38.50965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5994658 -6.3822986 -7.3623464 0.5553959 -0.6509154 -0.1498859
in kB -0.1652112 -0.1597746 -0.1843091 0.0139038 -0.0162950 -0.0037522
external PRESSURE = -0.1697650 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.422E+02 0.289E+02 -.109E+03 -.386E+02 -.292E+02 -.252E+01 -.358E+01 0.259E+00 -.106E-02 0.153E-02 -.112E-02
0.122E+03 -.219E+01 0.503E+02 -.123E+03 0.317E+01 -.508E+02 0.321E+00 -.963E+00 0.457E+00 0.789E-03 0.110E-02 0.937E-04
-.417E+02 0.111E+03 -.484E+02 0.427E+02 -.110E+03 0.488E+02 -.100E+01 -.318E-01 -.355E+00 0.716E-03 0.240E-02 -.103E-02
0.514E+01 0.119E+03 -.366E+02 -.258E+01 -.115E+03 0.363E+02 -.260E+01 -.350E+01 0.241E+00 0.951E-03 0.673E-04 -.108E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.239E+01 0.171E+01 -.145E+01 -.136E-02 0.159E-02 -.801E-03
-.532E+02 0.101E+03 -.463E+02 0.535E+02 -.102E+03 0.467E+02 -.254E+00 0.112E+01 -.370E+00 -.861E-03 0.700E-03 0.120E-02
0.116E+03 -.174E+02 0.549E+02 -.117E+03 0.173E+02 -.553E+02 0.119E+01 0.124E+00 0.404E+00 -.458E-04 -.299E-03 0.152E-02
0.206E+03 -.774E+02 0.106E+03 -.209E+03 0.790E+02 -.108E+03 0.244E+01 -.159E+01 0.143E+01 0.765E-03 -.621E-03 0.147E-02
0.959E+02 -.941E+01 0.415E+02 -.980E+02 0.552E+01 -.412E+02 0.201E+01 0.386E+01 -.271E+00 0.228E-02 0.714E-03 0.119E-02
-.374E+02 0.831E+02 -.434E+02 0.344E+02 -.863E+02 0.433E+02 0.297E+01 0.316E+01 0.169E+00 -.138E-02 0.316E-02 0.170E-02
-.185E+02 -.465E+02 -.114E+02 0.224E+02 0.520E+02 0.114E+02 -.388E+01 -.552E+01 0.134E-01 -.149E-02 -.224E-02 0.401E-03
0.160E+03 -.149E+03 0.118E+02 -.162E+03 0.150E+03 -.121E+02 0.258E+01 -.119E+01 0.325E+00 -.137E-03 -.109E-02 0.137E-02
0.136E+03 -.210E+03 0.652E+01 -.136E+03 0.211E+03 -.699E+01 0.743E+00 -.145E+01 0.473E+00 0.161E-02 0.509E-03 0.457E-03
0.300E+01 -.581E+02 -.625E+02 -.677E+01 0.527E+02 0.621E+02 0.377E+01 0.549E+01 0.402E+00 0.197E-02 0.120E-02 -.160E-02
-.195E+03 0.489E+02 -.876E+02 0.196E+03 -.492E+02 0.882E+02 -.137E+01 0.305E+00 -.631E+00 0.134E-02 0.718E-03 -.231E-02
-.168E+03 0.940E+02 -.498E+02 0.170E+03 -.962E+02 0.502E+02 -.195E+01 0.216E+01 -.375E+00 0.318E-03 -.346E-03 -.174E-02
-.821E+02 -.103E+03 0.472E+01 0.864E+02 0.104E+03 -.101E+02 -.429E+01 -.619E+00 0.538E+01 -.472E-03 -.166E-02 -.293E-02
0.723E+02 -.210E+03 0.788E+02 -.735E+02 0.211E+03 -.792E+02 0.120E+01 -.937E+00 0.386E+00 -.101E-02 -.305E-02 -.175E-02
-.214E+02 -.185E+03 0.182E+03 0.215E+02 0.185E+03 -.183E+03 -.161E+00 -.683E+00 0.878E+00 0.643E-03 -.319E-03 -.471E-03
-.175E+03 -.628E+02 0.186E+03 0.176E+03 0.629E+02 -.187E+03 -.677E+00 -.753E-01 0.953E+00 0.217E-02 0.293E-02 0.155E-02
-.239E+03 0.592E+02 0.555E+02 0.240E+03 -.596E+02 -.560E+02 -.968E+00 0.369E+00 0.436E+00 0.130E-02 0.148E-02 0.656E-03
-.190E+03 0.614E+02 -.706E+02 0.191E+03 -.621E+02 0.714E+02 -.880E+00 0.767E+00 -.796E+00 -.736E-03 -.468E-03 -.134E-02
0.210E+03 0.291E+03 -.182E+02 -.211E+03 -.293E+03 0.180E+02 0.124E+01 0.192E+01 0.184E+00 0.155E-03 0.821E-03 -.195E-02
-.267E+02 -.510E+02 -.362E+01 0.278E+02 0.527E+02 0.350E+01 -.109E+01 -.175E+01 0.129E+00 0.374E-03 0.113E-02 0.222E-02
-.265E+02 -.305E+03 -.250E+03 0.210E+02 0.337E+03 0.279E+03 0.552E+01 -.316E+02 -.293E+02 -.213E-02 -.277E-04 -.492E-02
0.472E+03 0.669E+01 0.175E+03 -.522E+03 0.395E+01 -.197E+03 0.505E+02 -.106E+02 0.224E+02 0.166E-02 0.348E-03 0.165E-02
-.153E+03 0.431E+03 -.207E+03 0.181E+03 -.473E+03 0.232E+03 -.279E+02 0.419E+02 -.251E+02 0.226E-02 -.294E-02 -.363E-02
0.342E+03 -.303E+03 0.239E+03 -.372E+03 0.344E+03 -.264E+03 0.295E+02 -.403E+02 0.248E+02 0.235E-02 -.800E-03 -.216E-02
-.398E+03 0.222E+03 -.236E+03 0.446E+03 -.237E+03 0.259E+03 -.483E+02 0.149E+02 -.234E+02 -.705E-02 0.581E-02 0.119E-01
-.683E+02 0.618E+02 -.454E+02 0.727E+02 -.648E+02 0.480E+02 -.440E+01 0.298E+01 -.263E+01 -.314E-04 0.154E-03 -.171E-03
0.824E+02 -.424E+02 0.448E+02 -.868E+02 0.454E+02 -.474E+02 0.436E+01 -.305E+01 0.260E+01 -.109E-03 0.169E-04 0.112E-03
0.789E+02 -.551E+02 0.104E+02 -.848E+02 0.557E+02 -.115E+02 0.585E+01 -.583E+00 0.115E+01 -.909E-04 -.669E-04 0.192E-03
0.527E+02 -.893E+02 0.105E+02 -.549E+02 0.945E+02 -.116E+02 0.222E+01 -.522E+01 0.105E+01 0.194E-03 0.552E-03 -.783E-04
-.888E+02 0.241E+02 -.352E+02 0.944E+02 -.247E+02 0.364E+02 -.563E+01 0.581E+00 -.117E+01 0.454E-03 0.281E-03 -.419E-03
-.741E+02 0.552E+02 -.177E+02 0.765E+02 -.606E+02 0.189E+02 -.243E+01 0.537E+01 -.117E+01 0.133E-03 0.163E-03 -.442E-03
0.570E+02 -.757E+02 0.139E+02 -.618E+02 0.788E+02 -.134E+02 0.483E+01 -.313E+01 -.450E+00 -.601E-05 -.263E-03 -.242E-03
0.674E+01 -.679E+02 0.678E+02 -.790E+01 0.718E+02 -.719E+02 0.115E+01 -.393E+01 0.404E+01 0.192E-03 -.186E-03 0.615E-04
-.864E+02 0.381E+02 0.122E+02 0.912E+02 -.413E+02 -.125E+02 -.478E+01 0.317E+01 0.277E+00 0.119E-03 0.182E-03 0.145E-03
-.614E+02 0.418E+02 -.526E+02 0.627E+02 -.456E+02 0.568E+02 -.130E+01 0.374E+01 -.420E+01 0.471E-04 -.232E-04 -.130E-03
0.745E+02 0.102E+03 -.804E+01 -.790E+02 -.108E+03 0.854E+01 0.442E+01 0.603E+01 -.503E+00 -.519E-03 -.562E-03 -.889E-04
-.617E+02 -.164E+02 0.715E+02 0.652E+02 0.171E+02 -.760E+02 -.355E+01 -.614E+00 0.447E+01 0.129E-03 0.258E-03 0.436E-03
-----------------------------------------------------------------------------------------------
-.448E+01 0.213E+02 0.188E+02 -.412E-12 -.103E-12 -.199E-12 0.453E+01 -.213E+02 -.188E+02 0.441E-02 0.129E-01 -.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27090 5.57393 0.25189 -0.000317 -0.026965 0.005486
20.44920 6.48904 0.38335 -0.005022 0.020808 -0.008067
21.48738 5.77762 1.00752 0.036601 0.002173 0.001760
21.00809 4.39360 1.30274 -0.040669 -0.010338 -0.018343
22.72617 6.34940 1.28241 0.025564 0.003553 0.016669
22.85337 7.68257 0.90445 0.046071 0.007626 0.032442
21.82406 8.39597 0.28910 -0.016748 0.035596 -0.000847
20.58525 7.82347 0.00153 0.011407 0.039832 -0.012608
22.29890 9.78968 0.05535 0.006003 -0.025950 -0.017864
24.01668 8.58919 1.09275 -0.067949 -0.002070 0.001471
24.44748 11.03358 0.59317 -0.022920 -0.011318 -0.006052
23.88797 12.30738 0.37724 0.039986 -0.020804 0.018603
24.70770 13.43436 0.37708 -0.008844 -0.023687 0.005483
26.07835 13.31229 0.60895 -0.003092 -0.000720 -0.024728
26.62991 12.05601 0.85961 0.003775 -0.018457 -0.006661
25.82810 10.92042 0.83740 -0.034345 -0.005481 -0.005532
27.77621 14.60991 39.57583 -0.005483 0.004533 -0.029743
27.50121 15.56609 38.59778 0.018085 0.018795 -0.026144
28.38890 15.74052 37.53485 0.002734 -0.001755 -0.022067
29.54244 14.95750 37.44294 -0.011528 0.023276 0.007084
29.82331 14.02604 38.44465 0.023921 0.005832 -0.033130
28.95014 13.85585 39.52119 0.033469 0.012668 -0.009125
19.69326 4.36234 0.81942 -0.007688 -0.024409 0.005227
23.62772 9.86174 0.57814 -0.029105 -0.031683 0.009388
26.84912 14.46873 0.61400 0.032087 0.098118 0.026853
18.17000 5.78855 39.76893 0.029530 0.006701 0.006656
21.59857 3.47266 1.84584 -0.000072 0.004028 -0.013449
21.67248 10.69114 39.51926 0.029855 -0.039507 0.030113
25.08778 8.29057 1.60019 -0.039169 0.033964 0.025639
23.53446 5.80051 1.76581 0.013737 -0.023237 0.019744
19.78102 8.38396 39.52321 -0.016852 -0.005733 -0.008633
22.82510 12.42053 0.17975 0.023108 -0.037340 0.014102
24.28412 14.42059 0.17836 0.014637 -0.014005 0.041036
27.69229 11.95197 1.07540 -0.039560 -0.007669 0.003594
26.27646 9.95146 1.03691 -0.042415 0.005365 -0.023324
26.58849 16.15717 38.67832 -0.023106 0.011780 -0.006563
28.16890 16.48537 36.76835 -0.006563 0.009863 -0.025254
30.73172 13.42312 38.39362 0.018118 0.003945 -0.002413
29.18612 13.14606 0.31177 0.022081 0.002386 0.011949
19.09367 3.54411 0.88776 -0.027119 -0.039642 -0.006594
30.21938 15.07529 36.59496 0.017794 0.019927 0.023840
-----------------------------------------------------------------------------------
total drift: 0.046754 -0.025115 0.039814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3497912343 eV
energy without entropy= -292.3617547355 energy(sigma->0) = -292.35377907
d Force = 0.1337933E-02[ 0.877E-03, 0.180E-02] d Energy = 0.1372576E-02-0.346E-04
d Force =-0.2631342E+01[-0.262E+01,-0.264E+01] d Ewald =-0.2631343E+01 0.831E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001373 1 .order -0.001338 -0.001798 -0.000877
(g-gl).g = 0.700E-02 g.g = 0.754E-02 gl.gl = 0.116E-01
g(Force) = 0.754E-02 g(Stress)= 0.000E+00 ortho =-0.190E-04
gamma = 0.60562
trial = 0.23902
opt step = 0.46668 (harmonic = 0.46668) maximal distance =0.00910443
next E = -292.350174 (d E = -0.00176)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1418849E-03 (-0.3337658E-01)
number of electron 140.0000010 magnetization
augmentation part 5.9273160 magnetization
free energy = -0.292349643485E+03 energy without entropy= -0.292361581173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5724370E-03 (-0.7546106E-03)
number of electron 140.0000010 magnetization
augmentation part 5.9275362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9616
0.9616
free energy = -0.292350215922E+03 energy without entropy= -0.292362149874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2894884E-04 (-0.1771591E-04)
number of electron 140.0000010 magnetization
augmentation part 5.9276570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
0.9957 2.0152
free energy = -0.292350186973E+03 energy without entropy= -0.292362117764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3634098E-04 (-0.1094656E-04)
number of electron 140.0000010 magnetization
augmentation part 5.9277211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.2000 0.9699 0.9699
free energy = -0.292350223314E+03 energy without entropy= -0.292362151960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4720174E-05 (-0.2211150E-05)
number of electron 140.0000010 magnetization
augmentation part 5.9277211 magnetization
free energy = -0.292350228034E+03 energy without entropy= -0.292362155949E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3748 2 -60.4634 3 -60.4477 4 -62.3557 5 -60.3300
6 -60.4488 7 -60.4666 8 -60.3589 9 -62.4014 10 -62.3820
11 -60.4173 12 -59.2136 13 -59.1421 14 -60.4846 15 -59.1652
16 -59.1887 17 -60.3854 18 -58.9925 19 -59.0263 20 -58.9303
21 -59.0444 22 -59.0543 23 -75.6056 24 -75.9054 25 -81.5214
26 -80.9759 27 -80.9572 28 -81.0710 29 -81.0576 30 -43.1908
31 -43.2036 32 -42.3114 33 -42.4132 34 -42.5564 35 -42.2967
36 -42.3318 37 -42.2651 38 -42.2859 39 -42.5036 40 -45.4421
41 -42.2181
E-fermi : -5.7273 XC(G=0): -0.1227 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4561 2.00000
2 -27.3665 2.00000
3 -26.9953 2.00000
4 -26.9811 2.00000
5 -26.8957 2.00000
6 -24.7790 2.00000
7 -24.5406 2.00000
8 -22.8774 2.00000
9 -21.7709 2.00000
10 -21.3926 2.00000
11 -20.7032 2.00000
12 -20.1304 2.00000
13 -19.2550 2.00000
14 -18.9593 2.00000
15 -18.7021 2.00000
16 -18.5096 2.00000
17 -17.6644 2.00000
18 -17.6068 2.00000
19 -16.8326 2.00000
20 -16.1024 2.00000
21 -15.9768 2.00000
22 -15.3711 2.00000
23 -15.2717 2.00000
24 -15.0805 2.00000
25 -14.9627 2.00000
26 -14.4168 2.00000
27 -13.7757 2.00000
28 -13.6502 2.00000
29 -13.2908 2.00000
30 -12.9179 2.00000
31 -12.5222 2.00000
32 -12.3962 2.00000
33 -12.2098 2.00000
34 -11.9873 2.00000
35 -11.9115 2.00000
36 -11.8705 2.00000
37 -11.8224 2.00000
38 -11.5180 2.00000
39 -11.4004 2.00000
40 -11.2147 2.00000
41 -11.1895 2.00000
42 -11.0616 2.00000
43 -10.9717 2.00000
44 -10.8045 2.00000
45 -10.6940 2.00000
46 -10.5575 2.00000
47 -10.4880 2.00000
48 -10.3762 2.00000
49 -10.3528 2.00000
50 -10.1967 2.00000
51 -10.1304 2.00000
52 -9.8671 2.00000
53 -9.4592 2.00000
54 -9.1518 2.00000
55 -9.0208 2.00000
56 -8.8349 2.00000
57 -8.5338 2.00000
58 -8.0743 2.00000
59 -7.8691 2.00000
60 -7.7726 2.00000
61 -7.6216 2.00000
62 -7.4024 2.00000
63 -7.2416 2.00000
64 -7.1271 2.00000
65 -6.7632 2.00000
66 -6.7350 2.00000
67 -6.6546 2.00000
68 -6.5401 2.00000
69 -6.2722 2.00080
70 -5.8953 1.99920
71 -4.2852 -0.00000
72 -3.2632 -0.00000
73 -2.9718 -0.00000
74 -1.7254 -0.00000
75 -1.5517 -0.00000
76 -1.3244 -0.00000
77 -1.2892 -0.00000
78 -0.8095 -0.00000
79 -0.5897 -0.00000
80 -0.4478 -0.00000
81 -0.2379 0.00000
82 -0.1741 0.00000
83 -0.1420 0.00000
84 -0.1120 0.00000
85 -0.0505 0.00000
86 -0.0385 0.00000
87 0.0103 0.00000
88 0.0411 0.00000
89 0.0727 0.00000
90 0.0879 0.00000
91 0.1011 0.00000
92 0.1141 0.00000
93 0.1175 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.677 -0.014
0.009 0.012 -0.010 0.010 8.964 0.019 -0.014 -19.689
total augmentation occupancy for first ion, spin component: 1
9.002 -4.288 -0.077 -0.189 -0.568 -0.013 -0.043 -0.127
-4.288 2.197 0.100 0.108 0.375 0.010 0.027 0.081
-0.077 0.100 1.585 -0.155 0.010 0.147 -0.028 -0.010
-0.189 0.108 -0.155 1.277 0.291 -0.028 0.102 0.049
-0.568 0.375 0.010 0.291 1.907 -0.010 0.049 0.198
-0.013 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10334.35112 11846.05670 51.32071 4767.63764 -3465.47830 736.06801
Hartree 11242.25747 12858.71492 3064.67769 4612.43399 -2597.69748 290.47537
E(xc) -555.24742 -556.17344 -564.56873 -0.50968 -4.03234 2.38761
Local -23075.29083-26243.09845 -4769.28649 -9417.27060 5989.00557 -983.01109
n-local -261.43619 -259.67691 -246.65565 3.83829 6.68018 -7.65076
augment 27.54286 29.44403 27.19554 1.76143 0.43195 0.14702
Kinetic 2279.93596 2317.01461 2428.57767 32.65415 70.40750 -38.50515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4871723 -6.3186764 -7.3393885 0.5452139 -0.6829287 -0.0889876
in kB -0.1624000 -0.1581819 -0.1837344 0.0136489 -0.0170965 -0.0022277
external PRESSURE = -0.1681054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.423E+02 0.288E+02 -.109E+03 -.387E+02 -.290E+02 -.251E+01 -.357E+01 0.261E+00 -.188E-02 0.123E-02 -.133E-02
0.123E+03 -.205E+01 0.503E+02 -.123E+03 0.301E+01 -.507E+02 0.328E+00 -.966E+00 0.454E+00 -.490E-05 0.820E-03 -.145E-03
-.415E+02 0.111E+03 -.483E+02 0.425E+02 -.111E+03 0.486E+02 -.101E+01 -.391E-01 -.349E+00 0.159E-03 0.205E-02 -.112E-02
0.515E+01 0.119E+03 -.365E+02 -.259E+01 -.115E+03 0.362E+02 -.260E+01 -.350E+01 0.238E+00 0.315E-03 -.202E-03 -.116E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.237E+01 0.170E+01 -.145E+01 -.169E-02 0.140E-02 -.899E-03
-.534E+02 0.101E+03 -.463E+02 0.537E+02 -.102E+03 0.466E+02 -.264E+00 0.114E+01 -.370E+00 -.119E-02 0.613E-03 0.959E-03
0.116E+03 -.176E+02 0.548E+02 -.117E+03 0.175E+02 -.552E+02 0.121E+01 0.121E+00 0.397E+00 -.432E-03 -.297E-03 0.123E-02
0.207E+03 -.775E+02 0.106E+03 -.209E+03 0.791E+02 -.108E+03 0.242E+01 -.158E+01 0.143E+01 0.892E-04 -.674E-03 0.114E-02
0.959E+02 -.915E+01 0.417E+02 -.980E+02 0.523E+01 -.414E+02 0.200E+01 0.385E+01 -.266E+00 0.184E-02 0.730E-03 0.886E-03
-.373E+02 0.833E+02 -.436E+02 0.343E+02 -.865E+02 0.435E+02 0.297E+01 0.316E+01 0.171E+00 -.155E-02 0.305E-02 0.143E-02
-.187E+02 -.468E+02 -.116E+02 0.226E+02 0.524E+02 0.115E+02 -.387E+01 -.552E+01 0.897E-02 -.153E-02 -.201E-02 0.209E-03
0.160E+03 -.149E+03 0.116E+02 -.162E+03 0.150E+03 -.119E+02 0.258E+01 -.119E+01 0.323E+00 -.256E-03 -.960E-03 0.116E-02
0.136E+03 -.210E+03 0.632E+01 -.136E+03 0.211E+03 -.679E+01 0.732E+00 -.142E+01 0.465E+00 0.154E-02 0.593E-03 0.324E-03
0.301E+01 -.578E+02 -.625E+02 -.681E+01 0.523E+02 0.621E+02 0.374E+01 0.548E+01 0.406E+00 0.204E-02 0.137E-02 -.164E-02
-.195E+03 0.489E+02 -.875E+02 0.196E+03 -.492E+02 0.882E+02 -.134E+01 0.310E+00 -.634E+00 0.139E-02 0.876E-03 -.233E-02
-.168E+03 0.940E+02 -.496E+02 0.170E+03 -.961E+02 0.500E+02 -.195E+01 0.217E+01 -.369E+00 0.305E-03 -.147E-03 -.180E-02
-.821E+02 -.103E+03 0.492E+01 0.864E+02 0.104E+03 -.103E+02 -.429E+01 -.598E+00 0.539E+01 -.277E-03 -.145E-02 -.290E-02
0.724E+02 -.210E+03 0.790E+02 -.736E+02 0.211E+03 -.795E+02 0.119E+01 -.938E+00 0.377E+00 -.813E-03 -.279E-02 -.178E-02
-.213E+02 -.185E+03 0.182E+03 0.214E+02 0.185E+03 -.183E+03 -.160E+00 -.680E+00 0.887E+00 0.720E-03 -.229E-03 -.547E-03
-.175E+03 -.633E+02 0.185E+03 0.176E+03 0.634E+02 -.186E+03 -.684E+00 -.917E-01 0.945E+00 0.218E-02 0.282E-02 0.139E-02
-.239E+03 0.591E+02 0.555E+02 0.240E+03 -.595E+02 -.560E+02 -.973E+00 0.378E+00 0.446E+00 0.141E-02 0.146E-02 0.519E-03
-.190E+03 0.615E+02 -.705E+02 0.191E+03 -.622E+02 0.713E+02 -.885E+00 0.752E+00 -.793E+00 -.503E-03 -.327E-03 -.140E-02
0.210E+03 0.291E+03 -.181E+02 -.211E+03 -.293E+03 0.180E+02 0.124E+01 0.190E+01 0.187E+00 -.870E-03 0.560E-03 -.216E-02
-.266E+02 -.508E+02 -.369E+01 0.277E+02 0.525E+02 0.357E+01 -.109E+01 -.175E+01 0.123E+00 0.619E-04 0.121E-02 0.182E-02
-.265E+02 -.305E+03 -.250E+03 0.211E+02 0.337E+03 0.279E+03 0.554E+01 -.318E+02 -.292E+02 -.175E-02 0.185E-03 -.491E-02
0.472E+03 0.662E+01 0.175E+03 -.523E+03 0.404E+01 -.197E+03 0.506E+02 -.106E+02 0.225E+02 0.398E-03 0.240E-04 0.125E-02
-.154E+03 0.432E+03 -.206E+03 0.181E+03 -.474E+03 0.232E+03 -.279E+02 0.420E+02 -.251E+02 0.149E-02 -.322E-02 -.356E-02
0.342E+03 -.303E+03 0.239E+03 -.372E+03 0.344E+03 -.264E+03 0.295E+02 -.403E+02 0.249E+02 0.170E-02 -.673E-03 -.250E-02
-.398E+03 0.222E+03 -.237E+03 0.446E+03 -.236E+03 0.260E+03 -.483E+02 0.148E+02 -.235E+02 -.681E-02 0.559E-02 0.111E-01
-.683E+02 0.618E+02 -.454E+02 0.727E+02 -.648E+02 0.480E+02 -.440E+01 0.298E+01 -.263E+01 -.100E-03 0.938E-04 -.177E-03
0.824E+02 -.424E+02 0.448E+02 -.867E+02 0.454E+02 -.474E+02 0.436E+01 -.304E+01 0.259E+01 -.282E-03 -.175E-04 0.371E-04
0.790E+02 -.552E+02 0.104E+02 -.848E+02 0.557E+02 -.115E+02 0.585E+01 -.588E+00 0.115E+01 -.153E-03 -.500E-04 0.141E-03
0.527E+02 -.893E+02 0.105E+02 -.549E+02 0.945E+02 -.115E+02 0.221E+01 -.521E+01 0.105E+01 0.178E-03 0.564E-03 -.103E-03
-.887E+02 0.242E+02 -.351E+02 0.943E+02 -.247E+02 0.363E+02 -.562E+01 0.580E+00 -.116E+01 0.493E-03 0.320E-03 -.426E-03
-.742E+02 0.553E+02 -.176E+02 0.766E+02 -.607E+02 0.187E+02 -.244E+01 0.538E+01 -.116E+01 0.147E-03 0.189E-03 -.454E-03
0.571E+02 -.756E+02 0.139E+02 -.619E+02 0.787E+02 -.135E+02 0.483E+01 -.311E+01 -.447E+00 0.331E-04 -.217E-03 -.265E-03
0.680E+01 -.679E+02 0.678E+02 -.796E+01 0.718E+02 -.719E+02 0.116E+01 -.392E+01 0.404E+01 0.201E-03 -.158E-03 0.365E-04
-.864E+02 0.381E+02 0.122E+02 0.912E+02 -.413E+02 -.125E+02 -.479E+01 0.317E+01 0.274E+00 0.155E-03 0.184E-03 0.115E-03
-.613E+02 0.419E+02 -.525E+02 0.626E+02 -.456E+02 0.567E+02 -.130E+01 0.374E+01 -.419E+01 0.107E-03 0.200E-04 -.159E-03
0.744E+02 0.102E+03 -.799E+01 -.788E+02 -.108E+03 0.848E+01 0.439E+01 0.600E+01 -.497E+00 -.674E-03 -.556E-03 -.146E-03
-.618E+02 -.166E+02 0.714E+02 0.653E+02 0.172E+02 -.759E+02 -.356E+01 -.624E+00 0.446E+01 0.143E-03 0.246E-03 0.403E-03
-----------------------------------------------------------------------------------------------
-.456E+01 0.215E+02 0.188E+02 0.853E-13 -.103E-12 -.142E-13 0.462E+01 -.215E+02 -.187E+02 -.366E-02 0.122E-01 -.780E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27039 5.57431 0.25153 0.091661 -0.035764 0.044850
20.44931 6.48961 0.38340 -0.009102 -0.002789 -0.005551
21.48782 5.77823 1.00699 0.001024 -0.030555 0.003029
21.00845 4.39338 1.30204 -0.039273 0.020682 -0.030208
22.72574 6.34965 1.28249 0.071524 -0.015755 0.038167
22.85344 7.68243 0.90537 0.036044 0.048357 0.020911
21.82389 8.39599 0.28989 0.026872 0.051033 0.001687
20.58583 7.82356 0.00201 -0.024940 0.061099 -0.029820
22.30013 9.78987 0.05529 -0.016936 -0.064040 -0.003951
24.01590 8.59040 1.09481 -0.060467 -0.033366 0.009886
24.44671 11.03268 0.59411 0.014818 0.024381 -0.007335
23.88766 12.30684 0.37831 0.047584 -0.020160 0.020354
24.70791 13.43341 0.37789 -0.016576 0.014962 -0.003323
26.07916 13.31262 0.60834 -0.057791 -0.048645 -0.014646
26.62956 12.05564 0.85886 0.039658 -0.013571 -0.004834
25.82798 10.91986 0.83699 -0.050030 0.018699 -0.009246
27.77549 14.60803 39.57436 -0.006142 0.030219 -0.025164
27.50028 15.56434 38.59680 0.008313 0.029278 -0.043428
28.38854 15.74075 37.53437 -0.007628 0.003825 -0.011710
29.54368 14.96011 37.44397 -0.010753 0.009868 0.003794
29.82406 14.02692 38.44435 0.014649 0.013975 -0.023936
28.94980 13.85527 39.52014 0.051782 -0.013031 -0.001514
19.69381 4.36265 0.81890 -0.064937 -0.095405 0.008661
23.62779 9.86193 0.57921 -0.044507 -0.046052 0.005345
26.84788 14.46874 0.61252 0.060286 0.108646 0.022467
18.17040 5.78872 39.76947 -0.045758 0.020391 -0.026638
21.59912 3.47250 1.84454 0.005953 -0.007209 -0.006394
21.67404 10.69066 39.51864 0.017524 -0.013970 0.013764
25.08626 8.29257 1.60432 -0.036504 0.032927 0.025697
23.53418 5.79998 1.76606 -0.000113 -0.013656 0.012061
19.78093 8.38405 39.52372 -0.004049 -0.010926 -0.003112
22.82498 12.42079 0.18071 0.020426 -0.037952 0.015632
24.28432 14.42071 0.17898 0.022934 -0.043793 0.046825
27.69279 11.95148 1.07382 -0.060242 -0.009539 0.000165
26.27724 9.95173 1.03559 -0.038116 -0.011805 -0.018960
26.58588 16.15358 38.67690 -0.011261 0.007326 -0.008289
28.16753 16.48551 36.76777 -0.002723 0.005708 -0.019836
30.73274 13.42430 38.39386 0.017429 0.007163 -0.003792
29.18569 13.14411 0.31021 0.018980 0.014323 0.000782
19.09340 3.54267 0.88705 0.019879 0.024894 -0.011687
30.22165 15.07973 36.59726 0.020511 0.020227 0.019299
-----------------------------------------------------------------------------------
total drift: 0.050842 -0.027662 0.039780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3502280345 eV
energy without entropy= -292.3621559495 energy(sigma->0) = -292.35420401
d Force = 0.4151531E-03[-0.539E-05, 0.836E-03] d Energy = 0.4368002E-03-0.216E-04
d Force =-0.2494088E+01[-0.249E+01,-0.250E+01] d Ewald =-0.2494089E+01 0.565E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6627092E-03 (-0.4159279E-01)
number of electron 140.0000011 magnetization
augmentation part 5.9273066 magnetization
free energy = -0.292350886023E+03 energy without entropy= -0.292362853907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6862548E-03 (-0.9101717E-03)
number of electron 140.0000011 magnetization
augmentation part 5.9268182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
0.9702
free energy = -0.292351572278E+03 energy without entropy= -0.292363539929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3038040E-04 (-0.2158152E-04)
number of electron 140.0000011 magnetization
augmentation part 5.9271762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
0.9739 2.0532
free energy = -0.292351541898E+03 energy without entropy= -0.292363510026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5024245E-04 (-0.1257389E-04)
number of electron 140.0000011 magnetization
augmentation part 5.9271697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
2.2037 0.9848 0.9848
free energy = -0.292351592140E+03 energy without entropy= -0.292363559983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5426488E-05 (-0.2355621E-05)
number of electron 140.0000011 magnetization
augmentation part 5.9271697 magnetization
free energy = -0.292351597567E+03 energy without entropy= -0.292363565588E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3760 2 -60.4672 3 -60.4508 4 -62.3560 5 -60.3331
6 -60.4514 7 -60.4685 8 -60.3617 9 -62.3997 10 -62.3795
11 -60.4181 12 -59.2141 13 -59.1422 14 -60.4845 15 -59.1667
16 -59.1896 17 -60.3840 18 -58.9913 19 -59.0263 20 -58.9301
21 -59.0448 22 -59.0554 23 -75.6095 24 -75.9083 25 -81.5209
26 -80.9711 27 -80.9539 28 -81.0690 29 -81.0518 30 -43.1944
31 -43.2078 32 -42.3083 33 -42.4133 34 -42.5630 35 -42.2973
36 -42.3270 37 -42.2635 38 -42.2862 39 -42.5030 40 -45.4481
41 -42.2173
E-fermi : -5.7312 XC(G=0): -0.1222 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4601 2.00000
2 -27.3584 2.00000
3 -26.9943 2.00000
4 -26.9755 2.00000
5 -26.8846 2.00000
6 -24.7860 2.00000
7 -24.5380 2.00000
8 -22.8782 2.00000
9 -21.7740 2.00000
10 -21.3927 2.00000
11 -20.7069 2.00000
12 -20.1318 2.00000
13 -19.2571 2.00000
14 -18.9594 2.00000
15 -18.7019 2.00000
16 -18.5094 2.00000
17 -17.6660 2.00000
18 -17.6111 2.00000
19 -16.8347 2.00000
20 -16.1022 2.00000
21 -15.9791 2.00000
22 -15.3717 2.00000
23 -15.2738 2.00000
24 -15.0820 2.00000
25 -14.9620 2.00000
26 -14.4193 2.00000
27 -13.7807 2.00000
28 -13.6472 2.00000
29 -13.2971 2.00000
30 -12.9169 2.00000
31 -12.5275 2.00000
32 -12.3962 2.00000
33 -12.2094 2.00000
34 -11.9876 2.00000
35 -11.9142 2.00000
36 -11.8689 2.00000
37 -11.8264 2.00000
38 -11.5178 2.00000
39 -11.4000 2.00000
40 -11.2147 2.00000
41 -11.1866 2.00000
42 -11.0588 2.00000
43 -10.9727 2.00000
44 -10.8031 2.00000
45 -10.6930 2.00000
46 -10.5568 2.00000
47 -10.4871 2.00000
48 -10.3718 2.00000
49 -10.3514 2.00000
50 -10.1963 2.00000
51 -10.1308 2.00000
52 -9.8671 2.00000
53 -9.4603 2.00000
54 -9.1522 2.00000
55 -9.0165 2.00000
56 -8.8359 2.00000
57 -8.5347 2.00000
58 -8.0753 2.00000
59 -7.8667 2.00000
60 -7.7733 2.00000
61 -7.6232 2.00000
62 -7.3991 2.00000
63 -7.2394 2.00000
64 -7.1294 2.00000
65 -6.7621 2.00000
66 -6.7336 2.00000
67 -6.6533 2.00000
68 -6.5404 2.00000
69 -6.2710 2.00091
70 -5.8991 1.99909
71 -4.2882 -0.00000
72 -3.2668 -0.00000
73 -2.9739 -0.00000
74 -1.7260 -0.00000
75 -1.5512 -0.00000
76 -1.3254 -0.00000
77 -1.2873 -0.00000
78 -0.8094 -0.00000
79 -0.5912 -0.00000
80 -0.4502 -0.00000
81 -0.2387 0.00000
82 -0.1778 0.00000
83 -0.1442 0.00000
84 -0.1128 0.00000
85 -0.0476 0.00000
86 -0.0365 0.00000
87 0.0110 0.00000
88 0.0423 0.00000
89 0.0734 0.00000
90 0.0878 0.00000
91 0.1023 0.00000
92 0.1147 0.00000
93 0.1183 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.953 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.690
total augmentation occupancy for first ion, spin component: 1
8.984 -4.277 -0.077 -0.186 -0.563 -0.013 -0.043 -0.126
-4.277 2.190 0.100 0.107 0.372 0.010 0.027 0.081
-0.077 0.100 1.584 -0.155 0.010 0.147 -0.028 -0.010
-0.186 0.107 -0.155 1.276 0.290 -0.028 0.102 0.049
-0.563 0.372 0.010 0.290 1.904 -0.010 0.049 0.197
-0.013 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.081 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10334.10116 11846.49436 52.25670 4770.17362 -3466.73945 736.73981
Hartree 11241.80236 12859.06874 3065.82930 4614.04158 -2598.75583 291.00699
E(xc) -555.24541 -556.17293 -564.56916 -0.50561 -4.03319 2.38814
Local -23074.57827-26243.89833 -4771.41364 -9421.31375 5991.34318 -984.23342
n-local -261.42866 -259.67121 -246.65876 3.83519 6.68466 -7.65643
augment 27.54071 29.43982 27.18861 1.76328 0.42895 0.14928
Kinetic 2279.93676 2316.95689 2428.64851 32.50750 70.37437 -38.48021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4715008 -6.3827977 -7.3185814 0.5017944 -0.6973134 -0.0858364
in kB -0.1620077 -0.1597871 -0.1832135 0.0125619 -0.0174566 -0.0021488
external PRESSURE = -0.1683361 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.423E+02 0.289E+02 -.109E+03 -.388E+02 -.291E+02 -.253E+01 -.357E+01 0.256E+00 0.154E-03 -.369E-03 -.143E-03
0.123E+03 -.210E+01 0.502E+02 -.123E+03 0.307E+01 -.507E+02 0.332E+00 -.983E+00 0.454E+00 0.277E-03 0.875E-03 -.165E-03
-.415E+02 0.111E+03 -.481E+02 0.426E+02 -.111E+03 0.484E+02 -.102E+01 -.438E-01 -.343E+00 0.832E-03 0.474E-03 -.366E-03
0.514E+01 0.119E+03 -.365E+02 -.256E+01 -.115E+03 0.362E+02 -.259E+01 -.350E+01 0.241E+00 0.763E-04 -.104E-02 -.870E-03
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.238E+01 0.171E+01 -.146E+01 0.112E-02 0.413E-03 0.587E-03
-.532E+02 0.101E+03 -.463E+02 0.535E+02 -.102E+03 0.467E+02 -.282E+00 0.113E+01 -.368E+00 0.161E-02 0.248E-02 0.162E-02
0.116E+03 -.173E+02 0.546E+02 -.117E+03 0.172E+02 -.550E+02 0.121E+01 0.102E+00 0.388E+00 0.479E-03 0.305E-02 0.553E-03
0.207E+03 -.774E+02 0.106E+03 -.209E+03 0.790E+02 -.108E+03 0.242E+01 -.160E+01 0.144E+01 -.494E-03 0.182E-02 0.369E-04
0.960E+02 -.904E+01 0.421E+02 -.980E+02 0.513E+01 -.418E+02 0.200E+01 0.386E+01 -.254E+00 0.142E-02 0.143E-02 0.598E-03
-.375E+02 0.836E+02 -.439E+02 0.345E+02 -.868E+02 0.437E+02 0.297E+01 0.317E+01 0.173E+00 -.115E-02 0.287E-02 0.166E-02
-.188E+02 -.469E+02 -.117E+02 0.227E+02 0.524E+02 0.117E+02 -.386E+01 -.552E+01 0.900E-02 -.107E-02 -.736E-03 0.235E-03
0.160E+03 -.149E+03 0.114E+02 -.162E+03 0.150E+03 -.117E+02 0.256E+01 -.118E+01 0.315E+00 0.373E-03 -.141E-02 0.152E-02
0.136E+03 -.210E+03 0.615E+01 -.136E+03 0.211E+03 -.661E+01 0.741E+00 -.142E+01 0.461E+00 0.269E-03 -.107E-02 0.829E-03
0.258E+01 -.579E+02 -.624E+02 -.636E+01 0.524E+02 0.620E+02 0.374E+01 0.548E+01 0.414E+00 -.116E-02 -.177E-02 -.991E-03
-.195E+03 0.488E+02 -.874E+02 0.196E+03 -.492E+02 0.880E+02 -.136E+01 0.323E+00 -.641E+00 -.423E-04 -.462E-03 -.198E-02
-.168E+03 0.939E+02 -.494E+02 0.170E+03 -.960E+02 0.498E+02 -.192E+01 0.217E+01 -.364E+00 -.906E-03 0.528E-04 -.190E-02
-.821E+02 -.102E+03 0.529E+01 0.864E+02 0.103E+03 -.107E+02 -.427E+01 -.576E+00 0.540E+01 -.168E-02 -.188E-02 -.183E-02
0.725E+02 -.210E+03 0.793E+02 -.737E+02 0.211E+03 -.797E+02 0.117E+01 -.944E+00 0.374E+00 -.147E-02 -.268E-02 -.228E-02
-.212E+02 -.185E+03 0.182E+03 0.213E+02 0.185E+03 -.183E+03 -.156E+00 -.672E+00 0.890E+00 0.413E-04 -.388E-03 -.442E-03
-.175E+03 -.638E+02 0.185E+03 0.176E+03 0.639E+02 -.186E+03 -.682E+00 -.111E+00 0.932E+00 0.185E-02 0.256E-02 0.152E-02
-.239E+03 0.591E+02 0.555E+02 0.240E+03 -.595E+02 -.560E+02 -.975E+00 0.380E+00 0.465E+00 0.157E-02 0.833E-03 0.726E-03
-.190E+03 0.616E+02 -.705E+02 0.191E+03 -.623E+02 0.713E+02 -.903E+00 0.744E+00 -.799E+00 -.171E-03 -.176E-02 -.627E-03
0.210E+03 0.291E+03 -.181E+02 -.212E+03 -.293E+03 0.179E+02 0.128E+01 0.193E+01 0.176E+00 -.911E-03 -.310E-02 -.926E-03
-.267E+02 -.510E+02 -.378E+01 0.278E+02 0.528E+02 0.367E+01 -.110E+01 -.176E+01 0.107E+00 -.160E-02 -.465E-03 0.204E-02
-.263E+02 -.306E+03 -.250E+03 0.207E+02 0.337E+03 0.279E+03 0.560E+01 -.318E+02 -.292E+02 -.118E-02 0.910E-03 -.270E-02
0.472E+03 0.657E+01 0.175E+03 -.522E+03 0.409E+01 -.197E+03 0.505E+02 -.107E+02 0.224E+02 -.321E-02 0.572E-03 -.687E-03
-.154E+03 0.431E+03 -.206E+03 0.181E+03 -.473E+03 0.231E+03 -.279E+02 0.419E+02 -.251E+02 0.199E-02 -.358E-02 -.298E-02
0.342E+03 -.303E+03 0.240E+03 -.372E+03 0.344E+03 -.265E+03 0.295E+02 -.404E+02 0.249E+02 0.272E-02 -.160E-02 -.147E-02
-.397E+03 0.221E+03 -.238E+03 0.446E+03 -.236E+03 0.262E+03 -.482E+02 0.147E+02 -.236E+02 -.905E-02 0.635E-02 0.108E-01
-.683E+02 0.619E+02 -.453E+02 0.727E+02 -.649E+02 0.480E+02 -.440E+01 0.299E+01 -.263E+01 0.594E-04 0.128E-03 -.126E-03
0.824E+02 -.424E+02 0.448E+02 -.868E+02 0.454E+02 -.474E+02 0.437E+01 -.304E+01 0.259E+01 -.218E-04 0.317E-03 0.171E-04
0.790E+02 -.552E+02 0.104E+02 -.848E+02 0.557E+02 -.115E+02 0.584E+01 -.591E+00 0.115E+01 0.921E-05 -.217E-03 0.189E-03
0.527E+02 -.893E+02 0.105E+02 -.549E+02 0.945E+02 -.115E+02 0.221E+01 -.521E+01 0.104E+01 -.362E-04 -.374E-04 0.358E-04
-.888E+02 0.242E+02 -.351E+02 0.944E+02 -.248E+02 0.362E+02 -.563E+01 0.581E+00 -.116E+01 -.656E-05 -.351E-04 -.330E-03
-.743E+02 0.553E+02 -.174E+02 0.767E+02 -.607E+02 0.186E+02 -.245E+01 0.538E+01 -.116E+01 -.748E-04 0.211E-03 -.461E-03
0.571E+02 -.754E+02 0.140E+02 -.620E+02 0.785E+02 -.136E+02 0.483E+01 -.309E+01 -.448E+00 -.241E-03 -.283E-03 -.253E-03
0.686E+01 -.678E+02 0.678E+02 -.802E+01 0.718E+02 -.719E+02 0.116E+01 -.392E+01 0.403E+01 0.769E-04 -.167E-03 0.408E-04
-.864E+02 0.381E+02 0.121E+02 0.912E+02 -.412E+02 -.124E+02 -.478E+01 0.317E+01 0.268E+00 0.198E-03 -.245E-04 0.209E-03
-.613E+02 0.419E+02 -.524E+02 0.626E+02 -.457E+02 0.566E+02 -.129E+01 0.375E+01 -.418E+01 -.308E-04 -.427E-03 0.115E-03
0.744E+02 0.102E+03 -.794E+01 -.788E+02 -.108E+03 0.842E+01 0.439E+01 0.600E+01 -.494E+00 -.924E-04 -.256E-03 -.368E-04
-.619E+02 -.167E+02 0.713E+02 0.655E+02 0.174E+02 -.757E+02 -.357E+01 -.635E+00 0.445E+01 0.215E-03 0.180E-03 0.273E-03
-----------------------------------------------------------------------------------------------
-.452E+01 0.217E+02 0.189E+02 -.114E-12 -.313E-12 0.995E-13 0.458E+01 -.217E+02 -.188E+02 -.928E-02 0.176E-02 0.205E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27113 5.57421 0.25176 0.009110 -0.028923 0.012717
20.44930 6.49015 0.38336 0.011560 -0.009287 0.001018
21.48828 5.77845 1.00648 -0.014820 -0.028459 0.001471
21.00828 4.39343 1.30091 -0.010257 -0.014125 -0.008812
22.72627 6.34969 1.28309 0.053192 -0.005203 0.026512
22.85400 7.68295 0.90661 -0.009844 0.022768 0.014467
21.82409 8.39672 0.29072 0.027838 0.014224 0.001823
20.58608 7.82449 0.00209 -0.021025 0.035467 -0.016497
22.30116 9.78918 0.05516 -0.029327 -0.052774 0.004869
24.01427 8.59119 1.09707 -0.009023 -0.035302 0.027685
24.44612 11.03209 0.59498 0.022243 0.017118 -0.007112
23.88800 12.30601 0.37970 0.011178 0.001689 0.011780
24.70790 13.43264 0.37867 -0.011908 0.024716 -0.005366
26.07921 13.31230 0.60751 -0.041587 -0.035542 0.002878
26.62975 12.05508 0.85801 0.005814 -0.002935 -0.014648
25.82717 10.91954 0.83644 -0.013811 0.024776 -0.005165
27.77466 14.60650 39.57250 0.023207 0.039308 -0.016992
27.49944 15.56293 38.59518 -0.014880 0.030382 -0.038759
28.38807 15.74104 37.53371 -0.009314 0.018593 -0.018768
29.54481 14.96294 37.44508 0.000898 -0.001078 -0.011536
29.82504 14.02802 38.44371 0.007657 0.011574 -0.000308
28.95016 13.85448 39.51903 0.032316 -0.007585 -0.006936
19.69349 4.36166 0.81848 -0.041397 -0.053602 0.002351
23.62725 9.86151 0.58039 -0.033437 -0.025780 0.000007
26.84742 14.47024 0.61130 0.042159 0.052770 0.016329
18.17018 5.78917 39.76967 0.016725 0.008844 -0.000031
21.59977 3.47223 1.84310 -0.009509 0.018793 -0.020535
21.67589 10.68997 39.51818 0.000063 0.006242 -0.005017
25.08419 8.29508 1.60894 -0.037968 0.025716 0.026240
23.53389 5.79924 1.76647 0.008645 -0.015573 0.016690
19.78078 8.38399 39.52420 -0.009252 0.000476 -0.009660
22.82514 12.42054 0.18191 0.027888 -0.039419 0.019730
24.28484 14.42024 0.18027 0.017009 -0.045293 0.045808
27.69247 11.95085 1.07220 -0.040348 -0.014849 0.003803
26.27752 9.95185 1.03395 -0.040239 -0.018203 -0.016311
26.58304 16.14997 38.67532 0.004630 0.003005 -0.012472
28.16608 16.48573 36.76690 0.003017 -0.000507 -0.013290
30.73403 13.42562 38.39405 0.016504 0.013259 -0.008680
29.18551 13.14230 0.30861 0.019730 0.020080 -0.003975
19.09340 3.54152 0.88616 0.017187 0.023783 -0.011622
30.22428 15.08460 36.59990 0.019378 0.020857 0.016316
-----------------------------------------------------------------------------------
total drift: 0.051844 -0.028506 0.036998
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3515975668 eV
energy without entropy= -292.3635655885 energy(sigma->0) = -292.35558691
d Force = 0.1345665E-02[ 0.973E-03, 0.172E-02] d Energy = 0.1369532E-02-0.239E-04
d Force =-0.1123640E+01[-0.112E+01,-0.113E+01] d Ewald =-0.1123642E+01 0.172E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001370 1 .order -0.001346 -0.001719 -0.000973
(g-gl).g = 0.623E-02 g.g = 0.606E-02 gl.gl = 0.754E-02
g(Force) = 0.606E-02 g(Stress)= 0.000E+00 ortho =-0.237E-04
gamma = 0.82616
trial = 0.28455
opt step = 0.65574 (harmonic = 0.65574) maximal distance =0.01120861
next E = -292.352208 (d E = -0.00198)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5338531E-03 (-0.7078343E-01)
number of electron 140.0000012 magnetization
augmentation part 5.9267217 magnetization
free energy = -0.292351058287E+03 energy without entropy= -0.292363086911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1160221E-02 (-0.1547504E-02)
number of electron 140.0000012 magnetization
augmentation part 5.9260907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
0.9719
free energy = -0.292352218509E+03 energy without entropy= -0.292364248005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5337412E-04 (-0.3668779E-04)
number of electron 140.0000012 magnetization
augmentation part 5.9265355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
0.9756 2.0544
free energy = -0.292352165134E+03 energy without entropy= -0.292364196408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8273407E-04 (-0.2139954E-04)
number of electron 140.0000012 magnetization
augmentation part 5.9265280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
2.2026 0.9857 0.9857
free energy = -0.292352247868E+03 energy without entropy= -0.292364280362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7631622E-05 (-0.4027648E-05)
number of electron 140.0000012 magnetization
augmentation part 5.9265280 magnetization
free energy = -0.292352255500E+03 energy without entropy= -0.292364288899E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3776 2 -60.4721 3 -60.4547 4 -62.3569 5 -60.3372
6 -60.4550 7 -60.4711 8 -60.3656 9 -62.3984 10 -62.3772
11 -60.4198 12 -59.2153 13 -59.1431 14 -60.4849 15 -59.1691
16 -59.1914 17 -60.3816 18 -58.9893 19 -59.0258 20 -58.9292
21 -59.0449 22 -59.0563 23 -75.6154 24 -75.9127 25 -81.5206
26 -80.9651 27 -80.9502 28 -81.0673 29 -81.0450 30 -43.2001
31 -43.2143 32 -42.3050 33 -42.4142 34 -42.5723 35 -42.2988
36 -42.3199 37 -42.2604 38 -42.2857 39 -42.5016 40 -45.4566
41 -42.2152
E-fermi : -5.7365 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4662 2.00000
2 -27.3482 2.00000
3 -26.9935 2.00000
4 -26.9680 2.00000
5 -26.8702 2.00000
6 -24.7957 2.00000
7 -24.5350 2.00000
8 -22.8798 2.00000
9 -21.7786 2.00000
10 -21.3921 2.00000
11 -20.7123 2.00000
12 -20.1342 2.00000
13 -19.2602 2.00000
14 -18.9600 2.00000
15 -18.7011 2.00000
16 -18.5089 2.00000
17 -17.6687 2.00000
18 -17.6169 2.00000
19 -16.8380 2.00000
20 -16.1021 2.00000
21 -15.9825 2.00000
22 -15.3725 2.00000
23 -15.2769 2.00000
24 -15.0839 2.00000
25 -14.9609 2.00000
26 -14.4228 2.00000
27 -13.7878 2.00000
28 -13.6432 2.00000
29 -13.3057 2.00000
30 -12.9160 2.00000
31 -12.5352 2.00000
32 -12.3958 2.00000
33 -12.2093 2.00000
34 -11.9884 2.00000
35 -11.9181 2.00000
36 -11.8675 2.00000
37 -11.8319 2.00000
38 -11.5175 2.00000
39 -11.3993 2.00000
40 -11.2147 2.00000
41 -11.1833 2.00000
42 -11.0557 2.00000
43 -10.9745 2.00000
44 -10.8009 2.00000
45 -10.6921 2.00000
46 -10.5558 2.00000
47 -10.4867 2.00000
48 -10.3670 2.00000
49 -10.3488 2.00000
50 -10.1961 2.00000
51 -10.1318 2.00000
52 -9.8676 2.00000
53 -9.4621 2.00000
54 -9.1527 2.00000
55 -9.0103 2.00000
56 -8.8366 2.00000
57 -8.5356 2.00000
58 -8.0771 2.00000
59 -7.8639 2.00000
60 -7.7748 2.00000
61 -7.6258 2.00000
62 -7.3951 2.00000
63 -7.2372 2.00000
64 -7.1324 2.00000
65 -6.7611 2.00000
66 -6.7321 2.00000
67 -6.6522 2.00000
68 -6.5401 2.00000
69 -6.2690 2.00109
70 -5.9044 1.99891
71 -4.2927 -0.00000
72 -3.2721 -0.00000
73 -2.9773 -0.00000
74 -1.7270 -0.00000
75 -1.5511 -0.00000
76 -1.3264 -0.00000
77 -1.2844 -0.00000
78 -0.8102 -0.00000
79 -0.5919 -0.00000
80 -0.4524 -0.00000
81 -0.2390 0.00000
82 -0.1833 0.00000
83 -0.1464 0.00000
84 -0.1141 0.00000
85 -0.0461 0.00000
86 -0.0336 0.00000
87 0.0107 0.00000
88 0.0441 0.00000
89 0.0736 0.00000
90 0.0872 0.00000
91 0.1026 0.00000
92 0.1146 0.00000
93 0.1182 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.009
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.009 8.965
0.011 0.014 8.947 -0.003 -0.010 -19.664 0.004 0.019
-0.000 -0.001 -0.003 8.953 0.009 0.004 -19.678 -0.013
0.008 0.011 -0.010 0.009 8.965 0.019 -0.013 -19.690
total augmentation occupancy for first ion, spin component: 1
8.962 -4.264 -0.077 -0.184 -0.557 -0.013 -0.042 -0.125
-4.264 2.183 0.100 0.105 0.368 0.010 0.026 0.080
-0.077 0.100 1.584 -0.154 0.011 0.147 -0.028 -0.010
-0.184 0.105 -0.154 1.274 0.289 -0.028 0.102 0.049
-0.557 0.368 0.011 0.289 1.902 -0.010 0.049 0.197
-0.013 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.125 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10333.73674 11847.05459 53.50070 4773.48946 -3468.36102 737.61501
Hartree 11241.17938 12859.52124 3067.34552 4616.13340 -2600.12135 291.70175
E(xc) -555.24232 -556.17169 -564.56933 -0.50023 -4.03431 2.38887
Local -23073.58126-26244.91900 -4774.22493 -9426.58695 5994.35409 -985.82726
n-local -261.42357 -259.65595 -246.65944 3.83422 6.68696 -7.66248
augment 27.53826 29.43474 27.18003 1.76575 0.42513 0.15217
Kinetic 2279.93842 2316.88011 2428.73797 32.31707 70.33006 -38.44690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4544877 -6.4561031 -7.2896162 0.4527195 -0.7204494 -0.0788407
in kB -0.1615818 -0.1616222 -0.1824884 0.0113334 -0.0180357 -0.0019737
external PRESSURE = -0.1685641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.423E+02 0.290E+02 -.109E+03 -.388E+02 -.292E+02 -.255E+01 -.357E+01 0.250E+00 0.712E-03 -.398E-03 -.229E-04
0.123E+03 -.216E+01 0.502E+02 -.123E+03 0.315E+01 -.506E+02 0.336E+00 -.101E+01 0.454E+00 0.807E-03 0.129E-02 -.102E-03
-.416E+02 0.111E+03 -.478E+02 0.426E+02 -.111E+03 0.481E+02 -.104E+01 -.514E-01 -.336E+00 0.133E-02 0.773E-03 -.423E-03
0.512E+01 0.119E+03 -.364E+02 -.252E+01 -.115E+03 0.362E+02 -.258E+01 -.351E+01 0.247E+00 0.359E-03 -.117E-02 -.109E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.239E+01 0.171E+01 -.147E+01 0.148E-02 0.662E-03 0.770E-03
-.529E+02 0.102E+03 -.463E+02 0.532E+02 -.103E+03 0.467E+02 -.307E+00 0.113E+01 -.367E+00 0.212E-02 0.332E-02 0.214E-02
0.116E+03 -.170E+02 0.543E+02 -.117E+03 0.169E+02 -.547E+02 0.121E+01 0.787E-01 0.376E+00 0.820E-03 0.402E-02 0.766E-03
0.207E+03 -.773E+02 0.106E+03 -.209E+03 0.789E+02 -.108E+03 0.241E+01 -.162E+01 0.146E+01 -.186E-03 0.242E-02 0.170E-03
0.961E+02 -.889E+01 0.427E+02 -.981E+02 0.499E+01 -.424E+02 0.200E+01 0.386E+01 -.238E+00 0.188E-02 0.176E-02 0.809E-03
-.377E+02 0.839E+02 -.442E+02 0.348E+02 -.871E+02 0.441E+02 0.297E+01 0.319E+01 0.177E+00 -.166E-02 0.368E-02 0.221E-02
-.188E+02 -.469E+02 -.118E+02 0.227E+02 0.524E+02 0.118E+02 -.385E+01 -.552E+01 0.943E-02 -.161E-02 -.110E-02 0.402E-03
0.160E+03 -.149E+03 0.111E+02 -.162E+03 0.150E+03 -.114E+02 0.254E+01 -.117E+01 0.304E+00 0.250E-03 -.212E-02 0.208E-02
0.136E+03 -.210E+03 0.593E+01 -.136E+03 0.211E+03 -.639E+01 0.753E+00 -.141E+01 0.455E+00 -.163E-03 -.190E-02 0.124E-02
0.203E+01 -.581E+02 -.623E+02 -.577E+01 0.526E+02 0.619E+02 0.372E+01 0.547E+01 0.425E+00 -.226E-02 -.300E-02 -.106E-02
-.195E+03 0.488E+02 -.872E+02 0.196E+03 -.491E+02 0.878E+02 -.138E+01 0.342E+00 -.651E+00 -.689E-03 -.113E-02 -.234E-02
-.168E+03 0.937E+02 -.492E+02 0.170E+03 -.959E+02 0.495E+02 -.189E+01 0.217E+01 -.359E+00 -.157E-02 -.182E-03 -.231E-02
-.821E+02 -.101E+03 0.576E+01 0.864E+02 0.102E+03 -.112E+02 -.425E+01 -.544E+00 0.541E+01 -.285E-02 -.292E-02 -.211E-02
0.727E+02 -.210E+03 0.795E+02 -.739E+02 0.211E+03 -.799E+02 0.115E+01 -.951E+00 0.369E+00 -.238E-02 -.371E-02 -.290E-02
-.210E+02 -.185E+03 0.183E+03 0.212E+02 0.185E+03 -.183E+03 -.150E+00 -.662E+00 0.894E+00 -.186E-03 -.580E-03 -.581E-03
-.176E+03 -.644E+02 0.185E+03 0.176E+03 0.645E+02 -.186E+03 -.682E+00 -.134E+00 0.915E+00 0.232E-02 0.322E-02 0.197E-02
-.239E+03 0.590E+02 0.555E+02 0.240E+03 -.594E+02 -.560E+02 -.978E+00 0.382E+00 0.490E+00 0.193E-02 0.834E-03 0.103E-02
-.190E+03 0.617E+02 -.705E+02 0.191E+03 -.624E+02 0.713E+02 -.930E+00 0.735E+00 -.804E+00 -.560E-03 -.275E-02 -.604E-03
0.210E+03 0.291E+03 -.180E+02 -.212E+03 -.293E+03 0.178E+02 0.132E+01 0.197E+01 0.162E+00 -.623E-03 -.388E-02 -.105E-02
-.269E+02 -.513E+02 -.390E+01 0.280E+02 0.531E+02 0.381E+01 -.110E+01 -.177E+01 0.866E-01 -.230E-02 -.829E-03 0.270E-02
-.259E+02 -.306E+03 -.250E+03 0.203E+02 0.338E+03 0.279E+03 0.569E+01 -.319E+02 -.292E+02 -.284E-02 0.770E-04 -.313E-02
0.471E+03 0.650E+01 0.174E+03 -.522E+03 0.415E+01 -.197E+03 0.505E+02 -.107E+02 0.224E+02 -.318E-02 0.741E-03 -.488E-03
-.154E+03 0.431E+03 -.206E+03 0.182E+03 -.473E+03 0.231E+03 -.279E+02 0.419E+02 -.250E+02 0.268E-02 -.424E-02 -.400E-02
0.342E+03 -.303E+03 0.241E+03 -.372E+03 0.344E+03 -.266E+03 0.295E+02 -.404E+02 0.249E+02 0.391E-02 -.237E-02 -.180E-02
-.397E+03 0.221E+03 -.240E+03 0.445E+03 -.235E+03 0.263E+03 -.482E+02 0.146E+02 -.237E+02 -.124E-01 0.837E-02 0.140E-01
-.682E+02 0.619E+02 -.453E+02 0.727E+02 -.649E+02 0.480E+02 -.440E+01 0.300E+01 -.263E+01 0.368E-04 0.223E-03 -.181E-03
0.825E+02 -.424E+02 0.448E+02 -.869E+02 0.454E+02 -.474E+02 0.438E+01 -.304E+01 0.260E+01 0.133E-03 0.418E-03 0.684E-04
0.790E+02 -.552E+02 0.103E+02 -.848E+02 0.558E+02 -.114E+02 0.584E+01 -.595E+00 0.115E+01 0.107E-04 -.353E-03 0.262E-03
0.527E+02 -.893E+02 0.104E+02 -.549E+02 0.945E+02 -.114E+02 0.220E+01 -.521E+01 0.104E+01 -.172E-03 -.202E-03 0.873E-04
-.888E+02 0.242E+02 -.350E+02 0.945E+02 -.248E+02 0.362E+02 -.565E+01 0.582E+00 -.116E+01 -.194E-03 -.197E-03 -.354E-03
-.743E+02 0.554E+02 -.173E+02 0.768E+02 -.608E+02 0.184E+02 -.246E+01 0.538E+01 -.115E+01 -.206E-03 0.250E-03 -.557E-03
0.573E+02 -.752E+02 0.141E+02 -.621E+02 0.783E+02 -.137E+02 0.484E+01 -.307E+01 -.448E+00 -.476E-03 -.405E-03 -.298E-03
0.693E+01 -.678E+02 0.678E+02 -.809E+01 0.717E+02 -.719E+02 0.117E+01 -.391E+01 0.403E+01 0.404E-04 -.186E-03 0.966E-05
-.865E+02 0.380E+02 0.121E+02 0.913E+02 -.412E+02 -.124E+02 -.478E+01 0.317E+01 0.261E+00 0.282E-03 -.123E-03 0.290E-03
-.612E+02 0.420E+02 -.523E+02 0.625E+02 -.457E+02 0.565E+02 -.129E+01 0.375E+01 -.417E+01 -.136E-03 -.719E-03 0.252E-03
0.743E+02 0.102E+03 -.787E+01 -.787E+02 -.108E+03 0.835E+01 0.439E+01 0.601E+01 -.490E+00 -.115E-04 -.310E-03 -.141E-04
-.620E+02 -.170E+02 0.711E+02 0.656E+02 0.176E+02 -.756E+02 -.358E+01 -.649E+00 0.444E+01 0.299E-03 0.213E-03 0.299E-03
-----------------------------------------------------------------------------------------------
-.447E+01 0.220E+02 0.190E+02 0.355E-12 0.711E-14 -.568E-13 0.453E+01 -.220E+02 -.189E+02 -.152E-01 -.252E-02 0.616E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27209 5.57409 0.25208 -0.097664 -0.019303 -0.028879
20.44929 6.49086 0.38332 0.037833 -0.018514 0.009737
21.48889 5.77872 1.00582 -0.036030 -0.027311 -0.000137
21.00806 4.39350 1.29944 0.026610 -0.062570 0.019670
22.72697 6.34974 1.28387 0.030508 0.008026 0.011833
22.85474 7.68363 0.90823 -0.070382 -0.010736 0.005139
21.82435 8.39767 0.29181 0.028600 -0.032307 0.002131
20.58642 7.82571 0.00220 -0.016827 0.003380 0.000099
22.30251 9.78828 0.05500 -0.044232 -0.037270 0.017286
24.01213 8.59221 1.10002 0.058949 -0.036121 0.052752
24.44536 11.03132 0.59611 0.032199 0.005987 -0.006519
23.88843 12.30492 0.38151 -0.035440 0.030145 -0.000524
24.70789 13.43163 0.37970 -0.005075 0.036517 -0.009263
26.07927 13.31189 0.60642 -0.020468 -0.018120 0.025553
26.62999 12.05435 0.85691 -0.036339 0.012344 -0.028497
25.82611 10.91911 0.83571 0.033595 0.031709 -0.000671
27.77358 14.60451 39.57007 0.060816 0.054359 -0.005405
27.49834 15.56110 38.59307 -0.045308 0.032681 -0.034217
28.38745 15.74142 37.53285 -0.011299 0.036039 -0.027501
29.54628 14.96663 37.44653 0.014483 -0.014249 -0.032670
29.82631 14.02946 38.44288 -0.001700 0.006854 0.031335
28.95063 13.85346 39.51759 0.004383 0.001066 -0.012668
19.69308 4.36037 0.81794 -0.011318 -0.001112 -0.005370
23.62654 9.86094 0.58193 -0.019396 0.000258 -0.007155
26.84683 14.47219 0.60970 0.019730 -0.019817 0.009445
18.16990 5.78976 39.76993 0.097125 -0.005882 0.034136
21.60061 3.47187 1.84123 -0.029906 0.052726 -0.038996
21.67830 10.68907 39.51759 -0.021412 0.031344 -0.029117
25.08149 8.29836 1.61496 -0.040951 0.017861 0.025669
23.53351 5.79828 1.76702 0.020227 -0.018173 0.022704
19.78059 8.38392 39.52483 -0.015988 0.015299 -0.018275
22.82535 12.42022 0.18348 0.037811 -0.041490 0.025059
24.28552 14.41962 0.18194 0.009403 -0.047488 0.044418
27.69205 11.95002 1.07008 -0.014300 -0.021767 0.008409
26.27788 9.95200 1.03182 -0.043044 -0.026509 -0.013021
26.57932 16.14525 38.67327 0.026028 -0.002554 -0.017853
28.16419 16.48602 36.76577 0.010676 -0.008704 -0.004673
30.73571 13.42734 38.39430 0.015309 0.021178 -0.014963
29.18527 13.13993 0.30652 0.020939 0.027559 -0.010200
19.09341 3.54002 0.88499 0.014254 0.023070 -0.011700
30.22770 15.09094 36.60335 0.017602 0.021595 0.012898
-----------------------------------------------------------------------------------
total drift: 0.049668 -0.027560 0.035282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3522555001 eV
energy without entropy= -292.3642888994 energy(sigma->0) = -292.35626663
d Force = 0.6315928E-03[-0.577E-05, 0.127E-02] d Energy = 0.6579332E-03-0.263E-04
d Force =-0.1439835E+01[-0.143E+01,-0.145E+01] d Ewald =-0.1439838E+01 0.354E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1974676E-04 (-0.5656780E-01)
number of electron 140.0000013 magnetization
augmentation part 5.9285309 magnetization
free energy = -0.292352228122E+03 energy without entropy= -0.292364322823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9646127E-03 (-0.1299695E-02)
number of electron 140.0000013 magnetization
augmentation part 5.9277663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
0.9571
free energy = -0.292353192734E+03 energy without entropy= -0.292365271864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5817539E-04 (-0.3246314E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9280379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
0.9809 2.0354
free energy = -0.292353134559E+03 energy without entropy= -0.292365213072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.5853080E-04 (-0.1797144E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9282273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
2.1961 1.0036 1.0036
free energy = -0.292353193090E+03 energy without entropy= -0.292365272433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6997930E-05 (-0.3449367E-05)
number of electron 140.0000013 magnetization
augmentation part 5.9282273 magnetization
free energy = -0.292353200088E+03 energy without entropy= -0.292365277540E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3772 2 -60.4689 3 -60.4521 4 -62.3559 5 -60.3375
6 -60.4529 7 -60.4704 8 -60.3653 9 -62.3923 10 -62.3771
11 -60.4175 12 -59.2123 13 -59.1403 14 -60.4822 15 -59.1694
16 -59.1916 17 -60.3789 18 -58.9873 19 -59.0253 20 -58.9286
21 -59.0450 22 -59.0564 23 -75.6055 24 -75.9065 25 -81.5124
26 -80.9756 27 -80.9581 28 -81.0568 29 -81.0544 30 -43.2040
31 -43.2173 32 -42.3116 33 -42.4265 34 -42.5739 35 -42.2989
36 -42.3260 37 -42.2644 38 -42.2832 39 -42.5024 40 -45.4597
41 -42.2180
E-fermi : -5.7370 XC(G=0): -0.1230 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4710 2.00000
2 -27.3690 2.00000
3 -26.9990 2.00000
4 -26.9485 2.00000
5 -26.9014 2.00000
6 -24.7948 2.00000
7 -24.5330 2.00000
8 -22.8771 2.00000
9 -21.7794 2.00000
10 -21.3883 2.00000
11 -20.7122 2.00000
12 -20.1291 2.00000
13 -19.2566 2.00000
14 -18.9616 2.00000
15 -18.7025 2.00000
16 -18.5029 2.00000
17 -17.6621 2.00000
18 -17.6158 2.00000
19 -16.8315 2.00000
20 -16.0961 2.00000
21 -15.9793 2.00000
22 -15.3699 2.00000
23 -15.2775 2.00000
24 -15.0843 2.00000
25 -14.9580 2.00000
26 -14.4240 2.00000
27 -13.7870 2.00000
28 -13.6387 2.00000
29 -13.3044 2.00000
30 -12.9172 2.00000
31 -12.5368 2.00000
32 -12.3956 2.00000
33 -12.2101 2.00000
34 -11.9876 2.00000
35 -11.9188 2.00000
36 -11.8672 2.00000
37 -11.8286 2.00000
38 -11.5154 2.00000
39 -11.3960 2.00000
40 -11.2145 2.00000
41 -11.1884 2.00000
42 -11.0592 2.00000
43 -10.9733 2.00000
44 -10.7983 2.00000
45 -10.6914 2.00000
46 -10.5583 2.00000
47 -10.4903 2.00000
48 -10.3779 2.00000
49 -10.3549 2.00000
50 -10.1962 2.00000
51 -10.1297 2.00000
52 -9.8762 2.00000
53 -9.4625 2.00000
54 -9.1513 2.00000
55 -9.0057 2.00000
56 -8.8364 2.00000
57 -8.5363 2.00000
58 -8.0765 2.00000
59 -7.8690 2.00000
60 -7.7712 2.00000
61 -7.6254 2.00000
62 -7.4018 2.00000
63 -7.2401 2.00000
64 -7.1306 2.00000
65 -6.7622 2.00000
66 -6.7326 2.00000
67 -6.6518 2.00000
68 -6.5410 2.00000
69 -6.2651 2.00121
70 -5.9048 1.99879
71 -4.2854 -0.00000
72 -3.2729 -0.00000
73 -2.9688 -0.00000
74 -1.7258 -0.00000
75 -1.5494 -0.00000
76 -1.3261 -0.00000
77 -1.2844 -0.00000
78 -0.8115 -0.00000
79 -0.5921 -0.00000
80 -0.4508 -0.00000
81 -0.2417 0.00000
82 -0.1795 0.00000
83 -0.1449 0.00000
84 -0.1078 0.00000
85 -0.0477 0.00000
86 -0.0393 0.00000
87 0.0103 0.00000
88 0.0448 0.00000
89 0.0733 0.00000
90 0.0866 0.00000
91 0.1016 0.00000
92 0.1130 0.00000
93 0.1177 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.965
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.953 0.010 0.004 -19.678 -0.013
0.009 0.012 -0.010 0.010 8.965 0.019 -0.013 -19.690
total augmentation occupancy for first ion, spin component: 1
8.993 -4.283 -0.074 -0.190 -0.573 -0.013 -0.043 -0.128
-4.283 2.194 0.098 0.109 0.378 0.009 0.027 0.081
-0.074 0.098 1.584 -0.154 0.009 0.147 -0.028 -0.010
-0.190 0.109 -0.154 1.276 0.291 -0.028 0.102 0.049
-0.573 0.378 0.009 0.291 1.906 -0.010 0.049 0.198
-0.013 0.009 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.128 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10333.52662 11846.88303 55.33991 4774.49904 -3470.20290 739.68271
Hartree 11240.43991 12859.98099 3069.19901 4617.62397 -2601.32684 292.67272
E(xc) -555.27213 -556.20622 -564.60069 -0.50011 -4.03624 2.39235
Local -23072.40673-26245.22631 -4777.90961 -9429.27250 5997.28654 -988.66384
n-local -261.51232 -259.68305 -246.71553 3.84688 6.70035 -7.69640
augment 27.54360 29.43544 27.18502 1.76734 0.42663 0.15068
Kinetic 2280.14895 2317.02252 2428.91396 32.31220 70.34298 -38.46567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1322410 -6.3937492 -7.1880808 0.2768080 -0.8094799 0.0725478
in kB -0.1535146 -0.1600613 -0.1799466 0.0069296 -0.0202645 0.0018162
external PRESSURE = -0.1645075 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.425E+02 0.286E+02 -.108E+03 -.390E+02 -.288E+02 -.255E+01 -.355E+01 0.245E+00 -.374E-02 -.154E-02 -.134E-02
0.123E+03 -.214E+01 0.502E+02 -.123E+03 0.313E+01 -.507E+02 0.333E+00 -.100E+01 0.450E+00 -.149E-02 -.130E-02 -.206E-03
-.417E+02 0.111E+03 -.477E+02 0.428E+02 -.111E+03 0.480E+02 -.102E+01 -.372E-01 -.329E+00 -.167E-04 -.223E-02 0.142E-03
0.555E+01 0.118E+03 -.360E+02 -.303E+01 -.115E+03 0.357E+02 -.257E+01 -.351E+01 0.250E+00 0.691E-03 -.383E-02 -.211E-03
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.243E+01 0.169E+01 -.148E+01 0.188E-02 -.321E-03 0.130E-02
-.528E+02 0.102E+03 -.465E+02 0.531E+02 -.103E+03 0.468E+02 -.290E+00 0.111E+01 -.358E+00 0.128E-02 0.911E-03 0.250E-02
0.116E+03 -.167E+02 0.543E+02 -.118E+03 0.166E+02 -.547E+02 0.119E+01 0.826E-01 0.368E+00 0.759E-03 0.560E-03 0.170E-02
0.207E+03 -.772E+02 0.106E+03 -.209E+03 0.788E+02 -.108E+03 0.242E+01 -.165E+01 0.147E+01 -.107E-02 0.324E-04 0.486E-03
0.964E+02 -.902E+01 0.431E+02 -.985E+02 0.519E+01 -.428E+02 0.202E+01 0.388E+01 -.230E+00 0.153E-02 -.398E-03 0.144E-02
-.373E+02 0.840E+02 -.442E+02 0.343E+02 -.872E+02 0.440E+02 0.297E+01 0.319E+01 0.184E+00 -.558E-03 0.596E-03 0.328E-02
-.188E+02 -.468E+02 -.118E+02 0.227E+02 0.523E+02 0.118E+02 -.386E+01 -.551E+01 0.113E-01 0.890E-04 0.211E-05 0.760E-03
0.160E+03 -.149E+03 0.108E+02 -.162E+03 0.150E+03 -.111E+02 0.256E+01 -.116E+01 0.297E+00 0.207E-03 -.276E-03 0.204E-02
0.136E+03 -.210E+03 0.583E+01 -.136E+03 0.211E+03 -.629E+01 0.762E+00 -.144E+01 0.465E+00 -.687E-03 -.747E-03 0.124E-02
0.154E+01 -.584E+02 -.623E+02 -.526E+01 0.530E+02 0.619E+02 0.372E+01 0.547E+01 0.416E+00 -.290E-02 -.330E-02 -.521E-03
-.195E+03 0.487E+02 -.869E+02 0.197E+03 -.490E+02 0.875E+02 -.138E+01 0.347E+00 -.640E+00 -.120E-02 -.167E-02 -.191E-02
-.168E+03 0.938E+02 -.490E+02 0.170E+03 -.959E+02 0.494E+02 -.189E+01 0.214E+01 -.360E+00 -.113E-03 -.195E-03 -.166E-02
-.821E+02 -.101E+03 0.589E+01 0.864E+02 0.102E+03 -.113E+02 -.425E+01 -.539E+00 0.541E+01 -.120E-02 -.160E-02 -.221E-02
0.729E+02 -.210E+03 0.798E+02 -.740E+02 0.211E+03 -.802E+02 0.117E+01 -.965E+00 0.378E+00 -.283E-02 -.119E-02 -.311E-02
-.211E+02 -.184E+03 0.183E+03 0.212E+02 0.185E+03 -.183E+03 -.144E+00 -.672E+00 0.900E+00 -.958E-03 0.129E-02 -.168E-02
-.176E+03 -.647E+02 0.184E+03 0.177E+03 0.649E+02 -.185E+03 -.694E+00 -.137E+00 0.917E+00 0.271E-02 0.299E-02 0.467E-03
-.239E+03 0.588E+02 0.555E+02 0.240E+03 -.592E+02 -.560E+02 -.973E+00 0.380E+00 0.483E+00 0.251E-02 0.342E-03 0.120E-02
-.190E+03 0.619E+02 -.704E+02 0.191E+03 -.626E+02 0.712E+02 -.939E+00 0.747E+00 -.806E+00 0.611E-03 -.214E-02 -.472E-03
0.210E+03 0.291E+03 -.180E+02 -.212E+03 -.293E+03 0.178E+02 0.131E+01 0.195E+01 0.147E+00 -.148E-02 -.326E-02 -.153E-02
-.270E+02 -.515E+02 -.393E+01 0.282E+02 0.532E+02 0.385E+01 -.110E+01 -.176E+01 0.761E-01 -.591E-03 -.120E-02 0.303E-02
-.259E+02 -.306E+03 -.249E+03 0.201E+02 0.338E+03 0.279E+03 0.573E+01 -.319E+02 -.292E+02 -.259E-02 -.192E-03 -.141E-02
0.472E+03 0.614E+01 0.175E+03 -.523E+03 0.463E+01 -.197E+03 0.506E+02 -.107E+02 0.224E+02 0.233E-02 -.158E-02 0.192E-02
-.154E+03 0.432E+03 -.206E+03 0.182E+03 -.474E+03 0.231E+03 -.280E+02 0.420E+02 -.250E+02 0.111E-03 -.125E-03 -.662E-02
0.342E+03 -.303E+03 0.241E+03 -.371E+03 0.344E+03 -.266E+03 0.294E+02 -.404E+02 0.249E+02 0.241E-02 0.548E-03 -.303E-02
-.397E+03 0.220E+03 -.241E+03 0.446E+03 -.235E+03 0.265E+03 -.483E+02 0.145E+02 -.239E+02 -.123E-01 0.573E-02 0.136E-01
-.682E+02 0.620E+02 -.453E+02 0.726E+02 -.650E+02 0.480E+02 -.439E+01 0.301E+01 -.263E+01 0.318E-03 -.231E-03 0.813E-04
0.825E+02 -.423E+02 0.447E+02 -.869E+02 0.454E+02 -.474E+02 0.439E+01 -.303E+01 0.260E+01 -.556E-03 -.162E-03 -.403E-05
0.791E+02 -.552E+02 0.103E+02 -.849E+02 0.558E+02 -.114E+02 0.585E+01 -.593E+00 0.116E+01 0.356E-03 0.342E-04 0.386E-03
0.527E+02 -.894E+02 0.103E+02 -.550E+02 0.947E+02 -.113E+02 0.221E+01 -.524E+01 0.104E+01 -.113E-03 -.284E-03 0.149E-03
-.889E+02 0.242E+02 -.349E+02 0.945E+02 -.248E+02 0.361E+02 -.565E+01 0.586E+00 -.116E+01 -.392E-04 -.445E-03 -.220E-03
-.744E+02 0.555E+02 -.171E+02 0.768E+02 -.609E+02 0.182E+02 -.246E+01 0.538E+01 -.114E+01 0.150E-03 -.829E-04 -.366E-03
0.574E+02 -.751E+02 0.142E+02 -.623E+02 0.782E+02 -.138E+02 0.486E+01 -.306E+01 -.452E+00 -.353E-03 -.120E-03 -.418E-03
0.699E+01 -.678E+02 0.679E+02 -.816E+01 0.717E+02 -.719E+02 0.118E+01 -.392E+01 0.404E+01 -.272E-04 -.573E-05 -.501E-04
-.865E+02 0.380E+02 0.121E+02 0.913E+02 -.411E+02 -.123E+02 -.478E+01 0.316E+01 0.260E+00 0.500E-03 -.221E-03 0.262E-03
-.612E+02 0.421E+02 -.522E+02 0.625E+02 -.458E+02 0.564E+02 -.128E+01 0.375E+01 -.417E+01 0.194E-03 -.719E-03 0.271E-03
0.744E+02 0.102E+03 -.782E+01 -.788E+02 -.108E+03 0.830E+01 0.440E+01 0.602E+01 -.487E+00 0.606E-04 0.115E-03 -.146E-03
-.622E+02 -.172E+02 0.710E+02 0.658E+02 0.179E+02 -.754E+02 -.360E+01 -.666E+00 0.444E+01 0.432E-03 0.267E-03 -.140E-05
-----------------------------------------------------------------------------------------------
-.446E+01 0.222E+02 0.190E+02 -.213E-12 -.639E-13 -.128E-12 0.452E+01 -.222E+02 -.190E+02 -.157E-01 -.160E-01 0.911E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27118 5.57365 0.25183 0.072150 -0.032056 0.038318
20.44993 6.49112 0.38346 0.004042 -0.016132 -0.003133
21.48876 5.77848 1.00528 0.020066 -0.012821 0.018032
21.00834 4.39247 1.29857 -0.044899 0.044859 -0.042824
22.72806 6.34993 1.28472 -0.043927 -0.016809 -0.005828
22.85413 7.68400 0.90965 -0.026459 -0.043520 0.028726
21.82506 8.39789 0.29273 -0.041069 -0.045258 -0.021281
20.58640 7.82676 0.00230 0.006258 -0.034141 0.019614
22.30285 9.78690 0.05517 -0.047381 0.044412 -0.002329
24.01140 8.59243 1.10334 -0.040264 0.003942 0.002260
24.44529 11.03079 0.59693 -0.002213 0.014846 -0.013372
23.88818 12.30456 0.38298 0.004842 0.026683 0.003430
24.70779 13.43144 0.38038 0.000758 -0.016207 0.002117
26.07897 13.31123 0.60597 0.003353 0.036665 0.024091
26.62956 12.05396 0.85551 -0.011959 0.021303 -0.021109
25.82583 10.91931 0.83511 0.033217 -0.010003 -0.000466
27.77375 14.60382 39.56798 0.041884 0.061117 0.009787
27.49665 15.56016 38.59076 -0.005301 -0.000258 -0.024221
28.38675 15.74236 37.53167 0.009292 0.009770 -0.013389
29.54774 14.96941 37.44716 -0.012257 -0.010524 -0.014914
29.82733 14.03075 38.44274 0.010004 0.013290 0.011336
28.95109 13.85264 39.51619 -0.017291 0.015435 -0.008942
19.69254 4.35929 0.81741 0.018913 0.036481 -0.008308
23.62563 9.86049 0.58307 0.012703 0.013660 -0.002129
26.84668 14.47345 0.60856 0.010268 -0.075140 -0.004379
18.17135 5.79014 39.77073 -0.057187 0.020832 -0.032163
21.60079 3.47250 1.83902 0.035535 -0.051427 0.021895
21.67991 10.68888 39.51660 -0.012223 -0.010675 -0.013962
25.07857 8.30135 1.62033 0.060134 -0.019973 0.076171
23.53355 5.79718 1.76786 0.026853 -0.012354 0.023956
19.78015 8.38412 39.52503 -0.014980 0.021972 -0.020459
22.82617 12.41923 0.18520 -0.001279 -0.034397 0.019918
24.28624 14.41828 0.18408 -0.013269 -0.000725 0.032572
27.69146 11.94896 1.06849 -0.008959 -0.019804 0.006609
26.27744 9.95167 1.02986 -0.039572 -0.019006 -0.011231
26.57673 16.14135 38.67128 0.006697 0.014207 -0.019188
28.16283 16.48610 36.76476 0.011367 0.004477 -0.018596
30.73736 13.42911 38.39424 0.009956 0.027909 -0.015692
29.18543 13.13847 0.30464 0.019812 0.029401 -0.009711
19.09366 3.53919 0.88384 -0.003702 -0.001056 -0.009438
30.23081 15.09651 36.60639 0.026090 0.021025 -0.001767
-----------------------------------------------------------------------------------
total drift: 0.045904 -0.030513 0.036870
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3532000878 eV
energy without entropy= -292.3652775399 energy(sigma->0) = -292.35722591
d Force = 0.9196927E-03[-0.406E-05, 0.184E-02] d Energy = 0.9445877E-03-0.249E-04
d Force =-0.1457868E+01[-0.145E+01,-0.147E+01] d Ewald =-0.1457871E+01 0.302E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000945 1 .order -0.000920 -0.001843 0.000004
(g-gl).g = 0.513E-02 g.g = 0.515E-02 gl.gl = 0.606E-02
g(Force) = 0.515E-02 g(Stress)= 0.000E+00 ortho =-0.155E-04
gamma = 0.84679
trial = 0.35879
opt step = 0.35800 (harmonic = 0.35800) maximal distance =0.00555480
next E = -292.353175 (d E = -0.00092)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1067880E-04 (-0.6002187E-06)
number of electron 140.0000013 magnetization
augmentation part 5.9280087 magnetization
free energy = -0.292353203769E+03 energy without entropy= -0.292365281499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2635959E-05 (-0.8418074E-07)
number of electron 140.0000013 magnetization
augmentation part 5.9280087 magnetization
free energy = -0.292353206405E+03 energy without entropy= -0.292365285389E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3775 2 -60.4686 3 -60.4518 4 -62.3564 5 -60.3374
6 -60.4528 7 -60.4703 8 -60.3651 9 -62.3925 10 -62.3777
11 -60.4177 12 -59.2126 13 -59.1405 14 -60.4823 15 -59.1694
16 -59.1917 17 -60.3782 18 -58.9869 19 -59.0250 20 -58.9281
21 -59.0444 22 -59.0556 23 -75.6058 24 -75.9070 25 -81.5116
26 -80.9759 27 -80.9584 28 -81.0571 29 -81.0542 30 -43.2040
31 -43.2171 32 -42.3115 33 -42.4264 34 -42.5736 35 -42.2987
36 -42.3256 37 -42.2641 38 -42.2829 39 -42.5020 40 -45.4598
41 -42.2177
E-fermi : -5.7368 XC(G=0): -0.1229 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4711 2.00000
2 -27.3693 2.00000
3 -26.9991 2.00000
4 -26.9480 2.00000
5 -26.9018 2.00000
6 -24.7949 2.00000
7 -24.5332 2.00000
8 -22.8770 2.00000
9 -21.7793 2.00000
10 -21.3879 2.00000
11 -20.7122 2.00000
12 -20.1290 2.00000
13 -19.2564 2.00000
14 -18.9615 2.00000
15 -18.7020 2.00000
16 -18.5026 2.00000
17 -17.6621 2.00000
18 -17.6157 2.00000
19 -16.8316 2.00000
20 -16.0959 2.00000
21 -15.9793 2.00000
22 -15.3697 2.00000
23 -15.2774 2.00000
24 -15.0841 2.00000
25 -14.9578 2.00000
26 -14.4239 2.00000
27 -13.7870 2.00000
28 -13.6384 2.00000
29 -13.3044 2.00000
30 -12.9172 2.00000
31 -12.5368 2.00000
32 -12.3953 2.00000
33 -12.2102 2.00000
34 -11.9875 2.00000
35 -11.9187 2.00000
36 -11.8672 2.00000
37 -11.8286 2.00000
38 -11.5153 2.00000
39 -11.3957 2.00000
40 -11.2144 2.00000
41 -11.1885 2.00000
42 -11.0593 2.00000
43 -10.9731 2.00000
44 -10.7980 2.00000
45 -10.6915 2.00000
46 -10.5581 2.00000
47 -10.4903 2.00000
48 -10.3780 2.00000
49 -10.3547 2.00000
50 -10.1962 2.00000
51 -10.1296 2.00000
52 -9.8762 2.00000
53 -9.4624 2.00000
54 -9.1511 2.00000
55 -9.0054 2.00000
56 -8.8360 2.00000
57 -8.5360 2.00000
58 -8.0764 2.00000
59 -7.8691 2.00000
60 -7.7711 2.00000
61 -7.6254 2.00000
62 -7.4020 2.00000
63 -7.2401 2.00000
64 -7.1302 2.00000
65 -6.7623 2.00000
66 -6.7326 2.00000
67 -6.6519 2.00000
68 -6.5406 2.00000
69 -6.2648 2.00121
70 -5.9046 1.99879
71 -4.2854 -0.00000
72 -3.2729 -0.00000
73 -2.9689 -0.00000
74 -1.7256 -0.00000
75 -1.5493 -0.00000
76 -1.3258 -0.00000
77 -1.2840 -0.00000
78 -0.8112 -0.00000
79 -0.5919 -0.00000
80 -0.4504 -0.00000
81 -0.2415 0.00000
82 -0.1794 0.00000
83 -0.1446 0.00000
84 -0.1077 0.00000
85 -0.0473 0.00000
86 -0.0399 0.00000
87 0.0105 0.00000
88 0.0448 0.00000
89 0.0735 0.00000
90 0.0869 0.00000
91 0.1018 0.00000
92 0.1134 0.00000
93 0.1178 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.965
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.953 0.010 0.004 -19.678 -0.013
0.009 0.012 -0.010 0.010 8.965 0.019 -0.013 -19.690
total augmentation occupancy for first ion, spin component: 1
8.992 -4.282 -0.074 -0.190 -0.573 -0.013 -0.043 -0.128
-4.282 2.193 0.098 0.109 0.378 0.009 0.027 0.081
-0.074 0.098 1.584 -0.154 0.009 0.147 -0.028 -0.010
-0.190 0.109 -0.154 1.276 0.291 -0.028 0.102 0.049
-0.573 0.378 0.009 0.291 1.906 -0.010 0.049 0.198
-0.013 0.009 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.128 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10333.52711 11846.88342 55.33584 4774.49681 -3470.19887 739.67816
Hartree 11240.43998 12859.97928 3069.18866 4617.62009 -2601.32675 292.67644
E(xc) -555.27196 -556.20601 -564.60044 -0.50014 -4.03620 2.39230
Local -23072.41059-26245.22785 -4777.89558 -9429.26561 5997.28336 -988.66614
n-local -261.51247 -259.68325 -246.71601 3.84693 6.70037 -7.69628
augment 27.54300 29.43484 27.18447 1.76737 0.42661 0.15059
Kinetic 2280.14658 2317.02082 2428.91519 32.31267 70.34296 -38.46740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1385073 -6.3988918 -7.1880133 0.2781176 -0.8085137 0.0676855
in kB -0.1536715 -0.1601900 -0.1799449 0.0069624 -0.0202403 0.0016944
external PRESSURE = -0.1646021 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.425E+02 0.286E+02 -.108E+03 -.390E+02 -.288E+02 -.255E+01 -.355E+01 0.245E+00 -.156E-02 -.543E-03 -.649E-03
0.123E+03 -.214E+01 0.502E+02 -.123E+03 0.313E+01 -.507E+02 0.333E+00 -.100E+01 0.450E+00 -.370E-03 -.825E-03 0.452E-04
-.417E+02 0.111E+03 -.477E+02 0.428E+02 -.111E+03 0.480E+02 -.102E+01 -.377E-01 -.329E+00 -.254E-03 -.875E-03 -.984E-04
0.555E+01 0.118E+03 -.360E+02 -.303E+01 -.115E+03 0.357E+02 -.257E+01 -.351E+01 0.250E+00 0.341E-03 -.134E-02 0.154E-03
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.242E+01 0.169E+01 -.148E+01 0.599E-03 -.680E-03 0.193E-03
-.528E+02 0.102E+03 -.465E+02 0.531E+02 -.103E+03 0.468E+02 -.289E+00 0.111E+01 -.358E+00 0.238E-03 -.639E-03 0.403E-03
0.116E+03 -.167E+02 0.543E+02 -.118E+03 0.166E+02 -.547E+02 0.119E+01 0.827E-01 0.368E+00 0.850E-04 -.498E-03 0.518E-03
0.207E+03 -.772E+02 0.106E+03 -.209E+03 0.788E+02 -.108E+03 0.242E+01 -.165E+01 0.147E+01 -.515E-03 -.710E-03 0.310E-03
0.964E+02 -.902E+01 0.431E+02 -.985E+02 0.519E+01 -.428E+02 0.202E+01 0.388E+01 -.229E+00 0.220E-03 -.912E-03 0.608E-03
-.373E+02 0.840E+02 -.442E+02 0.343E+02 -.872E+02 0.440E+02 0.297E+01 0.319E+01 0.184E+00 0.730E-03 -.982E-03 0.581E-03
-.188E+02 -.468E+02 -.118E+02 0.227E+02 0.523E+02 0.118E+02 -.386E+01 -.551E+01 0.113E-01 0.571E-03 -.295E-03 0.195E-03
0.160E+03 -.149E+03 0.108E+02 -.162E+03 0.150E+03 -.111E+02 0.256E+01 -.116E+01 0.297E+00 0.176E-05 -.261E-04 0.694E-03
0.136E+03 -.210E+03 0.583E+01 -.136E+03 0.211E+03 -.629E+01 0.762E+00 -.144E+01 0.465E+00 -.121E-03 0.134E-03 0.463E-03
0.154E+01 -.584E+02 -.623E+02 -.526E+01 0.530E+02 0.619E+02 0.372E+01 0.547E+01 0.416E+00 -.216E-03 -.303E-03 0.282E-04
-.195E+03 0.487E+02 -.869E+02 0.197E+03 -.490E+02 0.875E+02 -.138E+01 0.347E+00 -.641E+00 0.447E-04 -.882E-03 -.570E-03
-.168E+03 0.938E+02 -.490E+02 0.170E+03 -.959E+02 0.494E+02 -.189E+01 0.214E+01 -.360E+00 0.513E-03 -.791E-03 -.651E-03
-.821E+02 -.101E+03 0.589E+01 0.864E+02 0.102E+03 -.113E+02 -.425E+01 -.539E+00 0.541E+01 -.934E-03 -.939E-03 0.354E-03
0.729E+02 -.210E+03 0.798E+02 -.740E+02 0.211E+03 -.802E+02 0.117E+01 -.965E+00 0.378E+00 -.111E-02 -.653E-03 -.593E-03
-.211E+02 -.184E+03 0.183E+03 0.212E+02 0.185E+03 -.183E+03 -.144E+00 -.672E+00 0.900E+00 -.270E-03 0.284E-03 -.554E-03
-.176E+03 -.647E+02 0.184E+03 0.177E+03 0.649E+02 -.185E+03 -.693E+00 -.137E+00 0.917E+00 0.121E-02 0.649E-03 0.239E-03
-.239E+03 0.588E+02 0.555E+02 0.240E+03 -.592E+02 -.560E+02 -.973E+00 0.380E+00 0.483E+00 0.755E-03 -.251E-03 0.591E-03
-.190E+03 0.619E+02 -.704E+02 0.191E+03 -.626E+02 0.712E+02 -.939E+00 0.747E+00 -.806E+00 0.160E-03 -.105E-02 -.445E-04
0.210E+03 0.291E+03 -.180E+02 -.212E+03 -.293E+03 0.178E+02 0.131E+01 0.195E+01 0.147E+00 -.810E-03 -.137E-02 -.512E-03
-.270E+02 -.515E+02 -.392E+01 0.282E+02 0.532E+02 0.385E+01 -.110E+01 -.176E+01 0.767E-01 -.929E-04 -.839E-03 0.484E-03
-.259E+02 -.306E+03 -.249E+03 0.201E+02 0.338E+03 0.279E+03 0.573E+01 -.319E+02 -.292E+02 -.819E-03 -.950E-05 0.197E-03
0.472E+03 0.614E+01 0.175E+03 -.523E+03 0.463E+01 -.197E+03 0.506E+02 -.107E+02 0.224E+02 -.643E-04 -.844E-03 0.133E-03
-.154E+03 0.432E+03 -.206E+03 0.182E+03 -.474E+03 0.231E+03 -.280E+02 0.420E+02 -.250E+02 0.281E-03 -.782E-03 -.964E-03
0.342E+03 -.303E+03 0.241E+03 -.371E+03 0.344E+03 -.266E+03 0.294E+02 -.404E+02 0.249E+02 0.820E-03 -.746E-03 0.159E-03
-.397E+03 0.220E+03 -.241E+03 0.446E+03 -.235E+03 0.265E+03 -.483E+02 0.145E+02 -.239E+02 -.690E-03 -.289E-03 0.244E-02
-.682E+02 0.620E+02 -.453E+02 0.726E+02 -.650E+02 0.480E+02 -.439E+01 0.301E+01 -.263E+01 0.207E-03 -.230E-03 -.756E-06
0.825E+02 -.423E+02 0.447E+02 -.869E+02 0.454E+02 -.474E+02 0.439E+01 -.303E+01 0.260E+01 -.259E-03 -.213E-03 0.433E-04
0.791E+02 -.552E+02 0.103E+02 -.849E+02 0.558E+02 -.114E+02 0.585E+01 -.593E+00 0.116E+01 0.333E-04 0.632E-04 0.173E-03
0.527E+02 -.894E+02 0.103E+02 -.550E+02 0.947E+02 -.113E+02 0.221E+01 -.524E+01 0.104E+01 -.573E-04 -.439E-04 0.831E-04
-.889E+02 0.242E+02 -.349E+02 0.945E+02 -.248E+02 0.361E+02 -.565E+01 0.586E+00 -.116E+01 0.332E-04 -.285E-03 -.879E-04
-.744E+02 0.555E+02 -.171E+02 0.768E+02 -.609E+02 0.182E+02 -.246E+01 0.538E+01 -.114E+01 0.193E-03 -.329E-03 -.199E-03
0.574E+02 -.751E+02 0.142E+02 -.623E+02 0.782E+02 -.138E+02 0.486E+01 -.306E+01 -.452E+00 -.223E-03 -.769E-04 -.112E-03
0.699E+01 -.678E+02 0.679E+02 -.816E+01 0.717E+02 -.719E+02 0.118E+01 -.392E+01 0.404E+01 -.525E-04 0.103E-03 -.153E-03
-.865E+02 0.380E+02 0.121E+02 0.913E+02 -.411E+02 -.123E+02 -.478E+01 0.316E+01 0.260E+00 0.229E-03 -.157E-03 0.117E-03
-.612E+02 0.421E+02 -.522E+02 0.625E+02 -.458E+02 0.564E+02 -.128E+01 0.375E+01 -.417E+01 0.540E-04 -.332E-03 0.661E-04
0.744E+02 0.102E+03 -.782E+01 -.788E+02 -.108E+03 0.830E+01 0.440E+01 0.602E+01 -.487E+00 -.670E-04 -.822E-04 -.597E-04
-.622E+02 -.172E+02 0.710E+02 0.658E+02 0.179E+02 -.754E+02 -.360E+01 -.666E+00 0.444E+01 0.247E-03 0.118E-03 -.541E-06
-----------------------------------------------------------------------------------------------
-.447E+01 0.222E+02 0.190E+02 0.142E-13 0.355E-13 0.000E+00 0.452E+01 -.222E+02 -.190E+02 -.920E-03 -.185E-01 0.403E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27118 5.57365 0.25183 0.072564 -0.032345 0.038517
20.44993 6.49112 0.38346 0.004101 -0.016250 -0.003158
21.48876 5.77848 1.00528 0.020001 -0.013063 0.017936
21.00834 4.39248 1.29857 -0.044924 0.044728 -0.043115
22.72806 6.34993 1.28472 -0.043546 -0.016791 -0.005614
22.85413 7.68400 0.90964 -0.026527 -0.043399 0.028958
21.82506 8.39788 0.29273 -0.040876 -0.045229 -0.021160
20.58640 7.82676 0.00230 0.006130 -0.033998 0.019517
22.30285 9.78691 0.05517 -0.047189 0.043983 -0.002312
24.01140 8.59243 1.10333 -0.039871 0.004007 0.002991
24.44529 11.03079 0.59693 -0.002147 0.014828 -0.013256
23.88818 12.30456 0.38297 0.004824 0.026576 0.003648
24.70779 13.43144 0.38038 0.000778 -0.016297 0.002257
26.07897 13.31123 0.60597 0.003384 0.036480 0.023905
26.62956 12.05396 0.85551 -0.012204 0.021170 -0.021427
25.82583 10.91931 0.83511 0.033181 -0.009840 -0.000648
27.77375 14.60382 39.56799 0.041958 0.060897 0.009356
27.49665 15.56016 38.59076 -0.005545 -0.000499 -0.024631
28.38675 15.74235 37.53167 0.009151 0.009860 -0.013559
29.54774 14.96940 37.44716 -0.012042 -0.010228 -0.014954
29.82733 14.03075 38.44274 0.010186 0.013362 0.011424
28.95109 13.85264 39.51619 -0.017248 0.015298 -0.009179
19.69254 4.35929 0.81741 0.018732 0.036060 -0.008546
23.62563 9.86049 0.58306 0.012533 0.013354 -0.001932
26.84668 14.47345 0.60856 0.010525 -0.073171 -0.002565
18.17135 5.79014 39.77073 -0.057206 0.020784 -0.032077
21.60078 3.47250 1.83903 0.035374 -0.051228 0.021109
21.67990 10.68888 39.51660 -0.012551 -0.010414 -0.014199
25.07858 8.30134 1.62032 0.058625 -0.019394 0.075977
23.53355 5.79718 1.76785 0.026835 -0.012412 0.023946
19.78016 8.38412 39.52503 -0.015014 0.021963 -0.020504
22.82617 12.41923 0.18520 -0.001040 -0.034540 0.020006
24.28624 14.41829 0.18408 -0.013146 -0.000957 0.032655
27.69147 11.94897 1.06849 -0.008981 -0.019874 0.006482
26.27744 9.95167 1.02986 -0.039601 -0.018957 -0.011370
26.57674 16.14136 38.67128 0.006695 0.013908 -0.019334
28.16284 16.48610 36.76476 0.011402 0.004245 -0.018492
30.73735 13.42911 38.39424 0.010058 0.027920 -0.015696
29.18543 13.13847 0.30464 0.019857 0.029200 -0.009736
19.09365 3.53919 0.88384 -0.003455 -0.000893 -0.009562
30.23081 15.09650 36.60638 0.026217 0.021154 -0.001661
-----------------------------------------------------------------------------------
total drift: 0.044760 -0.027664 0.038173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3532064046 eV
energy without entropy= -292.3652853890 energy(sigma->0) = -292.35723273
d Force =-0.1747358E-07[-0.439E-07, 0.892E-08] d Energy = 0.6316825E-05-0.633E-05
d Force = 0.3186144E-02[ 0.319E-02, 0.319E-02] d Ewald = 0.3186144E-02 0.549E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4641890E-03 (-0.4015571E-01)
number of electron 140.0000015 magnetization
augmentation part 5.9278515 magnetization
free energy = -0.292353667958E+03 energy without entropy= -0.292365749300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6119427E-03 (-0.8516945E-03)
number of electron 140.0000015 magnetization
augmentation part 5.9272895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
0.9728
free energy = -0.292354279900E+03 energy without entropy= -0.292366337800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.3298589E-04 (-0.2139940E-04)
number of electron 140.0000015 magnetization
augmentation part 5.9274286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
1.0059 1.9919
free energy = -0.292354246915E+03 energy without entropy= -0.292366301553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.4896288E-04 (-0.1164504E-04)
number of electron 140.0000015 magnetization
augmentation part 5.9275117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.2013 0.9755 0.9755
free energy = -0.292354295877E+03 energy without entropy= -0.292366352122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5344309E-05 (-0.2194738E-05)
number of electron 140.0000015 magnetization
augmentation part 5.9275117 magnetization
free energy = -0.292354301222E+03 energy without entropy= -0.292366354315E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3786 2 -60.4691 3 -60.4524 4 -62.3583 5 -60.3390
6 -60.4543 7 -60.4714 8 -60.3664 9 -62.3927 10 -62.3756
11 -60.4136 12 -59.2087 13 -59.1362 14 -60.4798 15 -59.1660
16 -59.1885 17 -60.3788 18 -58.9881 19 -59.0262 20 -58.9295
21 -59.0458 22 -59.0573 23 -75.6179 24 -75.9038 25 -81.5078
26 -80.9718 27 -80.9550 28 -81.0593 29 -81.0490 30 -43.1966
31 -43.2106 32 -42.3183 33 -42.4321 34 -42.5690 35 -42.2996
36 -42.3331 37 -42.2691 38 -42.2831 39 -42.5034 40 -45.4668
41 -42.2183
E-fermi : -5.7344 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4668 2.00000
2 -27.3646 2.00000
3 -26.9950 2.00000
4 -26.9392 2.00000
5 -26.8904 2.00000
6 -24.7893 2.00000
7 -24.5418 2.00000
8 -22.8807 2.00000
9 -21.7791 2.00000
10 -21.3877 2.00000
11 -20.7133 2.00000
12 -20.1306 2.00000
13 -19.2557 2.00000
14 -18.9619 2.00000
15 -18.7052 2.00000
16 -18.5021 2.00000
17 -17.6622 2.00000
18 -17.6159 2.00000
19 -16.8325 2.00000
20 -16.0951 2.00000
21 -15.9807 2.00000
22 -15.3707 2.00000
23 -15.2791 2.00000
24 -15.0847 2.00000
25 -14.9590 2.00000
26 -14.4249 2.00000
27 -13.7868 2.00000
28 -13.6390 2.00000
29 -13.3061 2.00000
30 -12.9174 2.00000
31 -12.5353 2.00000
32 -12.3958 2.00000
33 -12.2129 2.00000
34 -11.9865 2.00000
35 -11.9164 2.00000
36 -11.8661 2.00000
37 -11.8313 2.00000
38 -11.5144 2.00000
39 -11.3937 2.00000
40 -11.2136 2.00000
41 -11.1859 2.00000
42 -11.0569 2.00000
43 -10.9703 2.00000
44 -10.7978 2.00000
45 -10.6887 2.00000
46 -10.5605 2.00000
47 -10.4875 2.00000
48 -10.3746 2.00000
49 -10.3556 2.00000
50 -10.1968 2.00000
51 -10.1297 2.00000
52 -9.8751 2.00000
53 -9.4611 2.00000
54 -9.1483 2.00000
55 -9.0030 2.00000
56 -8.8370 2.00000
57 -8.5361 2.00000
58 -8.0738 2.00000
59 -7.8678 2.00000
60 -7.7724 2.00000
61 -7.6297 2.00000
62 -7.3985 2.00000
63 -7.2406 2.00000
64 -7.1293 2.00000
65 -6.7620 2.00000
66 -6.7322 2.00000
67 -6.6507 2.00000
68 -6.5426 2.00000
69 -6.2649 2.00114
70 -5.9023 1.99886
71 -4.2859 -0.00000
72 -3.2730 -0.00000
73 -2.9711 -0.00000
74 -1.7229 -0.00000
75 -1.5483 -0.00000
76 -1.3253 -0.00000
77 -1.2861 -0.00000
78 -0.8118 -0.00000
79 -0.5922 -0.00000
80 -0.4527 -0.00000
81 -0.2407 0.00000
82 -0.1812 0.00000
83 -0.1448 0.00000
84 -0.1094 0.00000
85 -0.0470 0.00000
86 -0.0382 0.00000
87 0.0109 0.00000
88 0.0449 0.00000
89 0.0739 0.00000
90 0.0881 0.00000
91 0.1022 0.00000
92 0.1142 0.00000
93 0.1182 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.965
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.953 0.010 0.004 -19.678 -0.013
0.009 0.012 -0.010 0.010 8.965 0.019 -0.013 -19.690
total augmentation occupancy for first ion, spin component: 1
8.985 -4.278 -0.077 -0.188 -0.569 -0.013 -0.043 -0.127
-4.278 2.191 0.100 0.108 0.375 0.010 0.027 0.081
-0.077 0.100 1.585 -0.155 0.008 0.147 -0.028 -0.010
-0.188 0.108 -0.155 1.275 0.290 -0.028 0.102 0.049
-0.569 0.375 0.008 0.290 1.904 -0.010 0.049 0.197
-0.013 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10331.81675 11846.38238 56.88938 4776.19436 -3471.75350 741.08030
Hartree 11239.05553 12859.26742 3070.70284 4618.61164 -2602.50004 293.74627
E(xc) -555.26835 -556.20191 -564.59639 -0.49665 -4.03824 2.39430
Local -23069.40182-26243.93177 -4780.99891 -9431.85226 5999.97734 -991.13501
n-local -261.49379 -259.67943 -246.71643 3.83178 6.69722 -7.69860
augment 27.54280 29.43263 27.18025 1.76645 0.42845 0.15043
Kinetic 2280.17245 2316.94400 2428.92244 32.24750 70.41157 -38.51039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1765746 -6.3868272 -7.2169777 0.3028239 -0.7772087 0.0273026
in kB -0.1546245 -0.1598880 -0.1806700 0.0075809 -0.0194567 0.0006835
external PRESSURE = -0.1650608 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.425E+02 0.286E+02 -.109E+03 -.389E+02 -.289E+02 -.255E+01 -.355E+01 0.240E+00 0.310E-03 -.273E-02 0.546E-03
0.123E+03 -.216E+01 0.503E+02 -.123E+03 0.314E+01 -.508E+02 0.324E+00 -.101E+01 0.454E+00 0.560E-03 -.105E-02 0.441E-03
-.419E+02 0.111E+03 -.476E+02 0.429E+02 -.111E+03 0.480E+02 -.103E+01 -.391E-01 -.335E+00 -.436E-03 -.678E-03 -.373E-03
0.546E+01 0.119E+03 -.360E+02 -.288E+01 -.115E+03 0.357E+02 -.256E+01 -.351E+01 0.256E+00 -.140E-02 -.767E-03 -.189E-02
-.143E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.243E+01 0.168E+01 -.147E+01 -.122E-02 0.259E-03 0.221E-03
-.528E+02 0.102E+03 -.467E+02 0.531E+02 -.103E+03 0.471E+02 -.271E+00 0.112E+01 -.365E+00 -.253E-02 -.718E-03 0.188E-02
0.116E+03 -.167E+02 0.544E+02 -.117E+03 0.166E+02 -.548E+02 0.118E+01 0.955E-01 0.377E+00 -.126E-02 -.579E-03 0.128E-02
0.207E+03 -.773E+02 0.106E+03 -.209E+03 0.789E+02 -.108E+03 0.241E+01 -.166E+01 0.146E+01 0.606E-03 0.242E-03 0.983E-03
0.965E+02 -.886E+01 0.429E+02 -.986E+02 0.501E+01 -.427E+02 0.203E+01 0.388E+01 -.236E+00 -.134E-02 0.765E-05 0.332E-03
-.374E+02 0.842E+02 -.444E+02 0.344E+02 -.874E+02 0.442E+02 0.297E+01 0.321E+01 0.189E+00 -.231E-02 0.469E-03 0.312E-02
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0.160E+03 -.149E+03 0.106E+02 -.162E+03 0.150E+03 -.109E+02 0.257E+01 -.118E+01 0.289E+00 0.241E-03 0.714E-03 0.150E-02
0.136E+03 -.210E+03 0.581E+01 -.136E+03 0.211E+03 -.628E+01 0.761E+00 -.144E+01 0.480E+00 -.464E-03 -.611E-03 0.936E-03
0.146E+01 -.586E+02 -.624E+02 -.517E+01 0.532E+02 0.620E+02 0.373E+01 0.546E+01 0.397E+00 -.225E-02 -.207E-02 -.839E-03
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-.820E+02 -.101E+03 0.566E+01 0.863E+02 0.102E+03 -.110E+02 -.428E+01 -.569E+00 0.540E+01 0.427E-03 -.304E-03 -.298E-02
0.732E+02 -.209E+03 0.801E+02 -.743E+02 0.210E+03 -.805E+02 0.120E+01 -.966E+00 0.400E+00 -.157E-02 -.659E-03 -.290E-02
-.211E+02 -.184E+03 0.183E+03 0.212E+02 0.185E+03 -.183E+03 -.146E+00 -.690E+00 0.904E+00 -.704E-03 0.121E-02 -.102E-02
-.176E+03 -.649E+02 0.184E+03 0.177E+03 0.650E+02 -.185E+03 -.694E+00 -.125E+00 0.923E+00 0.202E-02 0.299E-02 0.799E-03
-.239E+03 0.586E+02 0.555E+02 0.240E+03 -.590E+02 -.560E+02 -.974E+00 0.379E+00 0.463E+00 0.217E-02 0.129E-02 0.108E-02
-.190E+03 0.622E+02 -.703E+02 0.190E+03 -.629E+02 0.711E+02 -.926E+00 0.771E+00 -.801E+00 0.763E-03 -.288E-03 -.930E-03
0.210E+03 0.291E+03 -.180E+02 -.212E+03 -.293E+03 0.179E+02 0.133E+01 0.198E+01 0.128E+00 -.255E-03 -.167E-02 -.149E-02
-.271E+02 -.514E+02 -.387E+01 0.282E+02 0.532E+02 0.378E+01 -.109E+01 -.176E+01 0.940E-01 -.115E-02 0.203E-02 0.183E-02
-.261E+02 -.306E+03 -.249E+03 0.205E+02 0.338E+03 0.278E+03 0.568E+01 -.320E+02 -.291E+02 -.201E-02 -.138E-02 -.144E-02
0.472E+03 0.591E+01 0.174E+03 -.522E+03 0.491E+01 -.197E+03 0.505E+02 -.108E+02 0.224E+02 -.267E-02 -.101E-02 -.387E-03
-.154E+03 0.432E+03 -.205E+03 0.182E+03 -.474E+03 0.230E+03 -.280E+02 0.419E+02 -.250E+02 0.161E-02 -.335E-02 -.458E-02
0.342E+03 -.303E+03 0.242E+03 -.371E+03 0.344E+03 -.267E+03 0.293E+02 -.404E+02 0.250E+02 0.949E-03 -.113E-02 -.283E-02
-.397E+03 0.220E+03 -.242E+03 0.445E+03 -.234E+03 0.266E+03 -.482E+02 0.144E+02 -.240E+02 -.600E-02 0.470E-02 0.167E-01
-.682E+02 0.620E+02 -.453E+02 0.726E+02 -.650E+02 0.479E+02 -.438E+01 0.301E+01 -.263E+01 -.202E-03 -.935E-04 -.999E-04
0.825E+02 -.423E+02 0.447E+02 -.868E+02 0.453E+02 -.473E+02 0.438E+01 -.303E+01 0.259E+01 -.157E-03 0.174E-03 0.349E-04
0.791E+02 -.552E+02 0.102E+02 -.850E+02 0.558E+02 -.114E+02 0.587E+01 -.585E+00 0.116E+01 0.281E-03 0.816E-04 0.272E-03
0.528E+02 -.895E+02 0.102E+02 -.550E+02 0.948E+02 -.112E+02 0.222E+01 -.525E+01 0.103E+01 0.700E-04 -.305E-03 0.942E-04
-.889E+02 0.242E+02 -.349E+02 0.945E+02 -.248E+02 0.361E+02 -.565E+01 0.594E+00 -.116E+01 -.105E-03 -.182E-04 -.372E-03
-.743E+02 0.556E+02 -.169E+02 0.768E+02 -.610E+02 0.180E+02 -.245E+01 0.539E+01 -.114E+01 0.575E-04 0.486E-03 -.440E-03
0.575E+02 -.750E+02 0.143E+02 -.624E+02 0.781E+02 -.138E+02 0.487E+01 -.306E+01 -.456E+00 -.148E-04 -.107E-03 -.391E-03
0.703E+01 -.678E+02 0.679E+02 -.820E+01 0.717E+02 -.720E+02 0.118E+01 -.392E+01 0.404E+01 0.331E-04 -.110E-03 0.172E-03
-.865E+02 0.379E+02 0.121E+02 0.913E+02 -.410E+02 -.124E+02 -.478E+01 0.316E+01 0.263E+00 0.339E-03 0.610E-04 0.226E-03
-.612E+02 0.421E+02 -.522E+02 0.625E+02 -.458E+02 0.564E+02 -.129E+01 0.376E+01 -.417E+01 0.273E-03 -.244E-03 0.341E-04
0.743E+02 0.102E+03 -.776E+01 -.787E+02 -.108E+03 0.824E+01 0.439E+01 0.602E+01 -.483E+00 0.143E-03 0.177E-03 -.127E-03
-.623E+02 -.174E+02 0.708E+02 0.659E+02 0.181E+02 -.753E+02 -.361E+01 -.682E+00 0.443E+01 0.254E-03 0.283E-03 0.162E-03
-----------------------------------------------------------------------------------------------
-.439E+01 0.225E+02 0.190E+02 -.426E-13 0.234E-12 -.426E-13 0.445E+01 -.225E+02 -.189E+02 -.178E-01 -.191E-02 0.564E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27171 5.57274 0.25230 0.022215 0.025034 -0.002730
20.45052 6.49104 0.38351 -0.013727 -0.028047 -0.001462
21.48900 5.77806 1.00516 0.015218 -0.005766 0.011640
21.00779 4.39242 1.29713 0.019888 -0.006096 0.002269
22.72819 6.34978 1.28530 -0.030027 -0.060457 0.016854
22.85318 7.68355 0.91128 0.006548 -0.018147 0.024709
21.82492 8.39728 0.29311 -0.043513 -0.021051 -0.019477
20.58649 7.82702 0.00271 -0.029187 -0.039247 0.002008
22.30231 9.78656 0.05526 -0.016210 0.032708 0.006277
24.01013 8.59267 1.10606 0.003663 0.008784 0.021979
24.44519 11.03062 0.59735 0.000352 0.018794 -0.010649
23.88806 12.30472 0.38422 0.028962 -0.009768 0.007758
24.70773 13.43100 0.38097 0.007327 -0.018452 0.011865
26.07879 13.31134 0.60603 0.012884 0.038018 0.009080
26.62901 12.05402 0.85402 0.022908 0.009553 -0.003972
25.82618 10.91931 0.83462 -0.010135 -0.019786 -0.012066
27.77461 14.60432 39.56647 -0.000970 0.041692 0.027358
27.49520 15.55940 38.58847 0.028902 -0.016389 -0.012682
28.38635 15.74328 37.53048 0.020065 -0.015218 -0.000957
29.54870 14.97146 37.44740 -0.020173 -0.002998 -0.000466
29.82832 14.03202 38.44282 0.014374 0.024364 -0.016117
28.95116 13.85224 39.51490 -0.010227 0.024697 -0.004062
19.69244 4.35905 0.81683 0.010183 0.009506 -0.003658
23.62511 9.86036 0.58395 0.012252 0.004951 0.001544
26.84675 14.47320 0.60760 0.024284 -0.064812 -0.015328
18.17152 5.79081 39.77082 -0.014321 0.003494 -0.009474
21.60154 3.47211 1.83762 -0.001049 -0.010904 -0.007102
21.68098 10.68854 39.51556 -0.030546 -0.002460 -0.021546
25.07724 8.30341 1.62596 0.005715 -0.016124 0.049089
23.53405 5.79608 1.76894 0.004453 0.007752 0.009648
19.77955 8.38466 39.52483 0.008634 0.006236 -0.006204
22.82681 12.41784 0.18693 -0.034233 -0.021579 0.014609
24.28659 14.41720 0.18637 -0.028783 0.031176 0.023144
27.69084 11.94777 1.06732 -0.009295 -0.012461 0.002480
26.27639 9.95107 1.02808 -0.025726 -0.022764 -0.006343
26.57477 16.13846 38.66934 -0.010638 0.027114 -0.020762
28.16194 16.48624 36.76363 0.011541 0.015097 -0.029985
30.73885 13.43102 38.39393 0.007676 0.029955 -0.013429
29.18591 13.13780 0.30295 0.014632 0.030181 -0.007496
19.09380 3.53851 0.88274 0.000495 0.005406 -0.009715
30.23377 15.10135 36.60881 0.025587 0.018015 -0.006627
-----------------------------------------------------------------------------------
total drift: 0.041923 -0.033356 0.035806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3543012217 eV
energy without entropy= -292.3663543149 energy(sigma->0) = -292.35831892
d Force = 0.1083038E-02[ 0.678E-03, 0.149E-02] d Energy = 0.1094817E-02-0.118E-04
d Force = 0.6580681E+00[ 0.667E+00, 0.649E+00] d Ewald = 0.6580693E+00-0.119E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001095 1 .order -0.001083 -0.001488 -0.000678
(g-gl).g = 0.415E-02 g.g = 0.411E-02 gl.gl = 0.515E-02
g(Force) = 0.411E-02 g(Stress)= 0.000E+00 ortho = 0.556E-04
gamma = 0.80565
trial = 0.35863
opt step = 0.65849 (harmonic = 0.65849) maximal distance =0.01035945
next E = -292.354573 (d E = -0.00137)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1492694E-03 (-0.2809216E-01)
number of electron 140.0000015 magnetization
augmentation part 5.9273214 magnetization
free energy = -0.292354146608E+03 energy without entropy= -0.292366199607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4352976E-03 (-0.5982752E-03)
number of electron 140.0000015 magnetization
augmentation part 5.9268290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
0.9690
free energy = -0.292354581906E+03 energy without entropy= -0.292366617061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2302045E-04 (-0.1474420E-04)
number of electron 140.0000015 magnetization
augmentation part 5.9269645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
0.9960 2.0178
free energy = -0.292354558885E+03 energy without entropy= -0.292366591820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.3431157E-04 (-0.8251754E-05)
number of electron 140.0000015 magnetization
augmentation part 5.9270369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.2091 0.9770 0.9770
free energy = -0.292354593197E+03 energy without entropy= -0.292366626771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4174251E-05 (-0.1524436E-05)
number of electron 140.0000015 magnetization
augmentation part 5.9270369 magnetization
free energy = -0.292354597371E+03 energy without entropy= -0.292366628112E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3793 2 -60.4692 3 -60.4527 4 -62.3598 5 -60.3403
6 -60.4554 7 -60.4723 8 -60.3672 9 -62.3925 10 -62.3736
11 -60.4105 12 -59.2061 13 -59.1332 14 -60.4781 15 -59.1636
16 -59.1863 17 -60.3793 18 -58.9894 19 -59.0277 20 -58.9310
21 -59.0471 22 -59.0586 23 -75.6280 24 -75.9011 25 -81.5041
26 -80.9683 27 -80.9520 28 -81.0609 29 -81.0443 30 -43.1903
31 -43.2050 32 -42.3241 33 -42.4370 34 -42.5651 35 -42.3001
36 -42.3398 37 -42.2738 38 -42.2837 39 -42.5048 40 -45.4728
41 -42.2192
E-fermi : -5.7324 XC(G=0): -0.1222 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4632 2.00000
2 -27.3605 2.00000
3 -26.9910 2.00000
4 -26.9317 2.00000
5 -26.8806 2.00000
6 -24.7846 2.00000
7 -24.5490 2.00000
8 -22.8836 2.00000
9 -21.7791 2.00000
10 -21.3878 2.00000
11 -20.7142 2.00000
12 -20.1319 2.00000
13 -19.2551 2.00000
14 -18.9625 2.00000
15 -18.7081 2.00000
16 -18.5019 2.00000
17 -17.6622 2.00000
18 -17.6161 2.00000
19 -16.8333 2.00000
20 -16.0945 2.00000
21 -15.9820 2.00000
22 -15.3716 2.00000
23 -15.2804 2.00000
24 -15.0853 2.00000
25 -14.9602 2.00000
26 -14.4258 2.00000
27 -13.7866 2.00000
28 -13.6396 2.00000
29 -13.3076 2.00000
30 -12.9175 2.00000
31 -12.5340 2.00000
32 -12.3965 2.00000
33 -12.2151 2.00000
34 -11.9857 2.00000
35 -11.9144 2.00000
36 -11.8650 2.00000
37 -11.8335 2.00000
38 -11.5137 2.00000
39 -11.3921 2.00000
40 -11.2131 2.00000
41 -11.1836 2.00000
42 -11.0547 2.00000
43 -10.9680 2.00000
44 -10.7979 2.00000
45 -10.6863 2.00000
46 -10.5628 2.00000
47 -10.4850 2.00000
48 -10.3733 2.00000
49 -10.3549 2.00000
50 -10.1973 2.00000
51 -10.1298 2.00000
52 -9.8740 2.00000
53 -9.4600 2.00000
54 -9.1461 2.00000
55 -9.0014 2.00000
56 -8.8381 2.00000
57 -8.5365 2.00000
58 -8.0715 2.00000
59 -7.8667 2.00000
60 -7.7735 2.00000
61 -7.6332 2.00000
62 -7.3955 2.00000
63 -7.2407 2.00000
64 -7.1284 2.00000
65 -6.7616 2.00000
66 -6.7319 2.00000
67 -6.6496 2.00000
68 -6.5446 2.00000
69 -6.2652 2.00108
70 -5.9003 1.99892
71 -4.2862 -0.00000
72 -3.2730 -0.00000
73 -2.9728 -0.00000
74 -1.7209 -0.00000
75 -1.5476 -0.00000
76 -1.3251 -0.00000
77 -1.2881 -0.00000
78 -0.8122 -0.00000
79 -0.5927 -0.00000
80 -0.4545 -0.00000
81 -0.2402 0.00000
82 -0.1826 0.00000
83 -0.1452 0.00000
84 -0.1108 0.00000
85 -0.0474 0.00000
86 -0.0357 0.00000
87 0.0109 0.00000
88 0.0447 0.00000
89 0.0740 0.00000
90 0.0889 0.00000
91 0.1021 0.00000
92 0.1146 0.00000
93 0.1182 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.965
0.011 0.014 8.947 -0.003 -0.010 -19.664 0.004 0.019
-0.000 -0.001 -0.003 8.953 0.010 0.004 -19.678 -0.013
0.009 0.011 -0.010 0.010 8.965 0.019 -0.013 -19.690
total augmentation occupancy for first ion, spin component: 1
8.980 -4.275 -0.079 -0.186 -0.565 -0.014 -0.042 -0.127
-4.275 2.190 0.102 0.107 0.373 0.010 0.027 0.081
-0.079 0.102 1.586 -0.156 0.007 0.147 -0.028 -0.011
-0.186 0.107 -0.156 1.275 0.290 -0.028 0.102 0.049
-0.565 0.373 0.007 0.290 1.902 -0.010 0.049 0.197
-0.014 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10330.37175 11845.95524 58.19752 4777.61578 -3473.03801 742.24526
Hartree 11237.88243 12858.66195 3071.97356 4619.44362 -2603.47313 294.63590
E(xc) -555.26516 -556.19829 -564.59286 -0.49372 -4.03995 2.39594
Local -23066.85860-26242.83197 -4783.60952 -9434.01971 6002.20788 -993.18863
n-local -261.48027 -259.67345 -246.71507 3.81615 6.69400 -7.69886
augment 27.54204 29.43011 27.17623 1.76565 0.42986 0.15030
Kinetic 2280.19169 2316.87670 2428.92698 32.19156 70.46694 -38.54559
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2162582 -6.3798508 -7.2432963 0.3193308 -0.7524144 -0.0056890
in kB -0.1556179 -0.1597133 -0.1813288 0.0079941 -0.0188360 -0.0001424
external PRESSURE = -0.1655534 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.425E+02 0.287E+02 -.109E+03 -.389E+02 -.290E+02 -.255E+01 -.354E+01 0.236E+00 0.415E-03 -.256E-02 0.582E-03
0.123E+03 -.218E+01 0.504E+02 -.123E+03 0.316E+01 -.509E+02 0.317E+00 -.101E+01 0.458E+00 0.506E-03 -.932E-03 0.400E-03
-.420E+02 0.111E+03 -.476E+02 0.430E+02 -.111E+03 0.480E+02 -.104E+01 -.403E-01 -.341E+00 -.516E-03 -.562E-03 -.395E-03
0.538E+01 0.119E+03 -.360E+02 -.275E+01 -.115E+03 0.358E+02 -.255E+01 -.351E+01 0.259E+00 -.149E-02 -.686E-03 -.173E-02
-.144E+03 0.166E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.243E+01 0.166E+01 -.146E+01 -.134E-02 0.231E-03 0.140E-04
-.529E+02 0.101E+03 -.469E+02 0.532E+02 -.102E+03 0.473E+02 -.253E+00 0.113E+01 -.370E+00 -.250E-02 -.683E-03 0.144E-02
0.116E+03 -.168E+02 0.545E+02 -.117E+03 0.166E+02 -.549E+02 0.117E+01 0.107E+00 0.385E+00 -.126E-02 -.489E-03 0.105E-02
0.207E+03 -.773E+02 0.106E+03 -.209E+03 0.789E+02 -.108E+03 0.240E+01 -.167E+01 0.145E+01 0.550E-03 0.264E-03 0.868E-03
0.966E+02 -.872E+01 0.428E+02 -.986E+02 0.486E+01 -.426E+02 0.204E+01 0.388E+01 -.240E+00 -.146E-02 0.540E-04 0.185E-03
-.375E+02 0.844E+02 -.445E+02 0.346E+02 -.876E+02 0.444E+02 0.297E+01 0.322E+01 0.192E+00 -.218E-02 0.348E-03 0.248E-02
-.189E+02 -.466E+02 -.117E+02 0.227E+02 0.521E+02 0.117E+02 -.388E+01 -.551E+01 0.235E-01 0.308E-03 0.191E-02 0.274E-04
0.160E+03 -.149E+03 0.104E+02 -.162E+03 0.150E+03 -.106E+02 0.257E+01 -.119E+01 0.281E+00 0.168E-03 0.824E-03 0.120E-02
0.135E+03 -.210E+03 0.580E+01 -.136E+03 0.211E+03 -.627E+01 0.760E+00 -.143E+01 0.494E+00 -.397E-03 -.467E-03 0.698E-03
0.139E+01 -.587E+02 -.626E+02 -.510E+01 0.533E+02 0.622E+02 0.373E+01 0.545E+01 0.381E+00 -.201E-02 -.182E-02 -.856E-03
-.195E+03 0.486E+02 -.862E+02 0.197E+03 -.489E+02 0.868E+02 -.135E+01 0.318E+00 -.598E+00 -.979E-03 -.740E-04 -.211E-02
-.168E+03 0.940E+02 -.487E+02 0.170E+03 -.962E+02 0.491E+02 -.193E+01 0.213E+01 -.382E+00 -.619E-04 0.135E-02 -.184E-02
-.820E+02 -.101E+03 0.547E+01 0.863E+02 0.102E+03 -.108E+02 -.429E+01 -.594E+00 0.540E+01 0.867E-03 -.573E-04 -.300E-02
0.734E+02 -.209E+03 0.803E+02 -.746E+02 0.210E+03 -.808E+02 0.123E+01 -.967E+00 0.417E+00 -.111E-02 -.453E-03 -.266E-02
-.211E+02 -.184E+03 0.183E+03 0.213E+02 0.185E+03 -.183E+03 -.148E+00 -.706E+00 0.908E+00 -.547E-03 0.111E-02 -.809E-03
-.176E+03 -.650E+02 0.184E+03 0.177E+03 0.652E+02 -.185E+03 -.693E+00 -.117E+00 0.929E+00 0.175E-02 0.265E-02 0.807E-03
-.239E+03 0.585E+02 0.554E+02 0.240E+03 -.588E+02 -.559E+02 -.977E+00 0.377E+00 0.447E+00 0.192E-02 0.121E-02 0.954E-03
-.189E+03 0.624E+02 -.702E+02 0.190E+03 -.631E+02 0.710E+02 -.915E+00 0.791E+00 -.798E+00 0.892E-03 -.447E-04 -.100E-02
0.211E+03 0.291E+03 -.180E+02 -.212E+03 -.294E+03 0.179E+02 0.135E+01 0.200E+01 0.111E+00 -.339E-03 -.165E-02 -.128E-02
-.271E+02 -.513E+02 -.383E+01 0.282E+02 0.531E+02 0.372E+01 -.109E+01 -.177E+01 0.109E+00 -.129E-02 0.189E-02 0.133E-02
-.263E+02 -.306E+03 -.249E+03 0.208E+02 0.338E+03 0.278E+03 0.563E+01 -.320E+02 -.290E+02 -.144E-02 -.100E-02 -.139E-02
0.472E+03 0.572E+01 0.174E+03 -.522E+03 0.515E+01 -.197E+03 0.505E+02 -.109E+02 0.224E+02 -.194E-02 -.120E-02 -.125E-03
-.154E+03 0.432E+03 -.205E+03 0.182E+03 -.473E+03 0.230E+03 -.280E+02 0.418E+02 -.250E+02 0.909E-03 -.288E-02 -.398E-02
0.341E+03 -.303E+03 0.242E+03 -.371E+03 0.344E+03 -.267E+03 0.292E+02 -.405E+02 0.251E+02 0.455E-03 -.869E-03 -.237E-02
-.396E+03 0.219E+03 -.243E+03 0.444E+03 -.233E+03 0.267E+03 -.481E+02 0.143E+02 -.241E+02 -.506E-02 0.391E-02 0.137E-01
-.682E+02 0.619E+02 -.453E+02 0.725E+02 -.649E+02 0.479E+02 -.436E+01 0.300E+01 -.262E+01 -.247E-03 -.859E-04 -.134E-03
0.824E+02 -.423E+02 0.447E+02 -.868E+02 0.453E+02 -.473E+02 0.437E+01 -.302E+01 0.259E+01 -.103E-03 0.174E-03 0.460E-04
0.792E+02 -.552E+02 0.102E+02 -.851E+02 0.557E+02 -.113E+02 0.588E+01 -.578E+00 0.116E+01 0.217E-03 0.935E-04 0.226E-03
0.528E+02 -.896E+02 0.101E+02 -.550E+02 0.949E+02 -.111E+02 0.222E+01 -.527E+01 0.103E+01 0.680E-04 -.242E-03 0.611E-04
-.889E+02 0.243E+02 -.349E+02 0.945E+02 -.249E+02 0.361E+02 -.564E+01 0.601E+00 -.116E+01 -.511E-04 0.547E-04 -.383E-03
-.743E+02 0.556E+02 -.168E+02 0.767E+02 -.610E+02 0.179E+02 -.245E+01 0.539E+01 -.113E+01 0.485E-04 0.466E-03 -.442E-03
0.576E+02 -.749E+02 0.143E+02 -.625E+02 0.780E+02 -.139E+02 0.488E+01 -.305E+01 -.459E+00 0.437E-04 -.748E-04 -.377E-03
0.707E+01 -.678E+02 0.679E+02 -.824E+01 0.717E+02 -.720E+02 0.119E+01 -.392E+01 0.405E+01 0.464E-04 -.949E-04 0.174E-03
-.865E+02 0.379E+02 0.121E+02 0.913E+02 -.410E+02 -.124E+02 -.478E+01 0.315E+01 0.265E+00 0.281E-03 0.111E-03 0.197E-03
-.612E+02 0.421E+02 -.522E+02 0.625E+02 -.459E+02 0.563E+02 -.129E+01 0.376E+01 -.417E+01 0.284E-03 -.131E-03 -.494E-04
0.743E+02 0.102E+03 -.772E+01 -.787E+02 -.108E+03 0.819E+01 0.439E+01 0.602E+01 -.480E+00 0.135E-03 0.146E-03 -.112E-03
-.624E+02 -.175E+02 0.707E+02 0.660E+02 0.182E+02 -.751E+02 -.362E+01 -.695E+00 0.442E+01 0.227E-03 0.273E-03 0.177E-03
-----------------------------------------------------------------------------------------------
-.434E+01 0.228E+02 0.189E+02 0.284E-12 0.362E-12 -.185E-12 0.440E+01 -.228E+02 -.189E+02 -.162E-01 0.208E-04 0.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27215 5.57198 0.25269 -0.020242 0.074401 -0.037321
20.45102 6.49098 0.38356 -0.027910 -0.038022 -0.000198
21.48920 5.77770 1.00505 0.010909 0.000285 0.005074
21.00732 4.39238 1.29592 0.075234 -0.047296 0.038933
22.72830 6.34966 1.28579 -0.019604 -0.096263 0.035477
22.85238 7.68317 0.91265 0.035399 0.003366 0.022942
21.82481 8.39677 0.29343 -0.045849 -0.000511 -0.017909
20.58657 7.82724 0.00305 -0.057358 -0.044617 -0.012215
22.30185 9.78626 0.05534 0.010495 0.022906 0.014311
24.00906 8.59288 1.10835 0.041272 0.012522 0.038877
24.44512 11.03048 0.59771 0.002363 0.022091 -0.008445
23.88795 12.30486 0.38527 0.049718 -0.039321 0.011244
24.70767 13.43063 0.38146 0.012794 -0.020612 0.019988
26.07863 13.31142 0.60607 0.020646 0.038983 -0.003441
26.62854 12.05406 0.85276 0.052093 -0.000223 0.009690
25.82647 10.91930 0.83420 -0.046540 -0.028162 -0.021658
27.77533 14.60473 39.56520 -0.037346 0.025640 0.042214
27.49399 15.55877 38.58655 0.058271 -0.030475 -0.003626
28.38601 15.74405 37.52949 0.028926 -0.036199 0.009645
29.54951 14.97318 37.44761 -0.026069 0.001526 0.012450
29.82915 14.03309 38.44289 0.016008 0.032714 -0.037759
28.95122 13.85191 39.51383 -0.004664 0.032187 -0.000844
19.69235 4.35885 0.81634 0.002913 -0.012753 0.000431
23.62468 9.86024 0.58468 0.011880 -0.001821 0.004397
26.84680 14.47299 0.60679 0.035662 -0.056360 -0.024670
18.17167 5.79136 39.77089 0.020228 -0.011172 0.008884
21.60217 3.47179 1.83644 -0.031788 0.022507 -0.030735
21.68188 10.68826 39.51469 -0.045705 0.004269 -0.027680
25.07613 8.30515 1.63068 -0.037483 -0.012426 0.025886
23.53446 5.79516 1.76985 -0.014404 0.024541 -0.002247
19.77904 8.38511 39.52467 0.028090 -0.006858 0.005626
22.82735 12.41668 0.18838 -0.062096 -0.010985 0.010179
24.28688 14.41629 0.18828 -0.042077 0.057883 0.015244
27.69031 11.94677 1.06634 -0.009926 -0.006342 -0.001027
26.27552 9.95057 1.02659 -0.014457 -0.025877 -0.002322
26.57312 16.13604 38.66772 -0.025298 0.037890 -0.022072
28.16118 16.48636 36.76268 0.011502 0.023902 -0.039540
30.74010 13.43262 38.39366 0.005644 0.031628 -0.011527
29.18631 13.13724 0.30154 0.010119 0.030874 -0.005706
19.09391 3.53794 0.88183 0.003841 0.010800 -0.009938
30.23624 15.10540 36.61083 0.024807 0.015376 -0.010611
-----------------------------------------------------------------------------------
total drift: 0.045996 -0.033322 0.034892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3545973710 eV
energy without entropy= -292.3666281124 energy(sigma->0) = -292.35860762
d Force = 0.2833495E-03[ 0.104E-07, 0.567E-03] d Energy = 0.2961493E-03-0.128E-04
d Force = 0.5640839E+00[ 0.570E+00, 0.558E+00] d Ewald = 0.5640846E+00-0.670E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4929795E-03 (-0.3217804E-01)
number of electron 140.0000013 magnetization
augmentation part 5.9275813 magnetization
free energy = -0.292355086176E+03 energy without entropy= -0.292367104546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4887772E-03 (-0.6689686E-03)
number of electron 140.0000013 magnetization
augmentation part 5.9275949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
1.0094
free energy = -0.292355574953E+03 energy without entropy= -0.292367579092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2033507E-04 (-0.1619886E-04)
number of electron 140.0000013 magnetization
augmentation part 5.9274484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
1.0019 2.0411
free energy = -0.292355554618E+03 energy without entropy= -0.292367557184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.3990324E-04 (-0.8053707E-05)
number of electron 140.0000013 magnetization
augmentation part 5.9276247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
2.2249 0.9997 0.9997
free energy = -0.292355594522E+03 energy without entropy= -0.292367600013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.4698040E-05 (-0.1419354E-05)
number of electron 140.0000013 magnetization
augmentation part 5.9276247 magnetization
free energy = -0.292355599220E+03 energy without entropy= -0.292367602623E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3770 2 -60.4687 3 -60.4519 4 -62.3588 5 -60.3406
6 -60.4564 7 -60.4726 8 -60.3671 9 -62.3925 10 -62.3736
11 -60.4070 12 -59.2042 13 -59.1319 14 -60.4785 15 -59.1611
16 -59.1844 17 -60.3809 18 -58.9912 19 -59.0291 20 -58.9316
21 -59.0474 22 -59.0590 23 -75.6238 24 -75.8982 25 -81.5071
26 -80.9671 27 -80.9553 28 -81.0607 29 -81.0453 30 -43.1919
31 -43.2042 32 -42.3190 33 -42.4333 34 -42.5674 35 -42.3002
36 -42.3353 37 -42.2711 38 -42.2853 39 -42.5046 40 -45.4717
41 -42.2143
E-fermi : -5.7318 XC(G=0): -0.1218 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4613 2.00000
2 -27.3643 2.00000
3 -26.9909 2.00000
4 -26.9389 2.00000
5 -26.8872 2.00000
6 -24.7802 2.00000
7 -24.5473 2.00000
8 -22.8808 2.00000
9 -21.7794 2.00000
10 -21.3897 2.00000
11 -20.7111 2.00000
12 -20.1329 2.00000
13 -19.2560 2.00000
14 -18.9602 2.00000
15 -18.7088 2.00000
16 -18.5027 2.00000
17 -17.6603 2.00000
18 -17.6153 2.00000
19 -16.8304 2.00000
20 -16.0943 2.00000
21 -15.9802 2.00000
22 -15.3716 2.00000
23 -15.2799 2.00000
24 -15.0849 2.00000
25 -14.9610 2.00000
26 -14.4236 2.00000
27 -13.7853 2.00000
28 -13.6425 2.00000
29 -13.3056 2.00000
30 -12.9164 2.00000
31 -12.5311 2.00000
32 -12.3956 2.00000
33 -12.2149 2.00000
34 -11.9858 2.00000
35 -11.9169 2.00000
36 -11.8654 2.00000
37 -11.8311 2.00000
38 -11.5143 2.00000
39 -11.3919 2.00000
40 -11.2136 2.00000
41 -11.1836 2.00000
42 -11.0548 2.00000
43 -10.9675 2.00000
44 -10.7987 2.00000
45 -10.6861 2.00000
46 -10.5619 2.00000
47 -10.4846 2.00000
48 -10.3750 2.00000
49 -10.3559 2.00000
50 -10.1961 2.00000
51 -10.1294 2.00000
52 -9.8752 2.00000
53 -9.4605 2.00000
54 -9.1454 2.00000
55 -8.9987 2.00000
56 -8.8400 2.00000
57 -8.5365 2.00000
58 -8.0692 2.00000
59 -7.8660 2.00000
60 -7.7745 2.00000
61 -7.6309 2.00000
62 -7.3968 2.00000
63 -7.2410 2.00000
64 -7.1278 2.00000
65 -6.7613 2.00000
66 -6.7303 2.00000
67 -6.6492 2.00000
68 -6.5453 2.00000
69 -6.2675 2.00100
70 -5.8997 1.99899
71 -4.2853 -0.00000
72 -3.2718 -0.00000
73 -2.9708 -0.00000
74 -1.7202 -0.00000
75 -1.5449 -0.00000
76 -1.3251 -0.00000
77 -1.2878 -0.00000
78 -0.8116 -0.00000
79 -0.5921 -0.00000
80 -0.4530 -0.00000
81 -0.2389 0.00000
82 -0.1808 0.00000
83 -0.1443 0.00000
84 -0.1104 0.00000
85 -0.0480 0.00000
86 -0.0378 0.00000
87 0.0114 0.00000
88 0.0447 0.00000
89 0.0746 0.00000
90 0.0899 0.00000
91 0.1028 0.00000
92 0.1147 0.00000
93 0.1191 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.001 -0.003 8.953 0.010 0.004 -19.678 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.985 -4.278 -0.078 -0.186 -0.565 -0.013 -0.043 -0.127
-4.278 2.191 0.101 0.107 0.373 0.010 0.027 0.081
-0.078 0.101 1.586 -0.156 0.007 0.147 -0.028 -0.011
-0.186 0.107 -0.156 1.275 0.290 -0.028 0.102 0.049
-0.565 0.373 0.007 0.290 1.903 -0.010 0.049 0.197
-0.013 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10329.49194 11844.49851 60.12076 4779.11127 -3474.55644 743.55348
Hartree 11236.82850 12857.64369 3073.65741 4620.36259 -2604.60479 295.54586
E(xc) -555.26629 -556.20267 -564.59461 -0.49065 -4.04198 2.39780
Local -23064.85751-26240.40448 -4787.20834 -9436.35035 6004.80967 -995.34795
n-local -261.48589 -259.67535 -246.72637 3.81415 6.69538 -7.70837
augment 27.54491 29.43563 27.17849 1.76223 0.43295 0.14864
Kinetic 2280.16440 2316.92724 2428.92317 32.09993 70.52391 -38.59036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1800901 -6.3775722 -7.2496348 0.3091794 -0.7412945 -0.0008953
in kB -0.1547125 -0.1596563 -0.1814875 0.0077400 -0.0185576 -0.0000224
external PRESSURE = -0.1652854 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.425E+02 0.287E+02 -.109E+03 -.389E+02 -.289E+02 -.255E+01 -.354E+01 0.235E+00 -.389E-03 -.101E-02 -.269E-03
0.123E+03 -.219E+01 0.505E+02 -.123E+03 0.317E+01 -.509E+02 0.315E+00 -.101E+01 0.458E+00 -.519E-03 -.960E-03 0.164E-04
-.419E+02 0.111E+03 -.475E+02 0.430E+02 -.111E+03 0.478E+02 -.104E+01 -.432E-01 -.343E+00 0.640E-03 -.178E-02 0.546E-03
0.557E+01 0.119E+03 -.357E+02 -.298E+01 -.115E+03 0.355E+02 -.255E+01 -.351E+01 0.263E+00 0.862E-03 -.172E-02 -.451E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.243E+01 0.169E+01 -.147E+01 -.733E-04 -.168E-02 0.128E-02
-.528E+02 0.101E+03 -.471E+02 0.531E+02 -.102E+03 0.474E+02 -.256E+00 0.113E+01 -.379E+00 -.307E-03 -.355E-03 0.230E-02
0.116E+03 -.168E+02 0.546E+02 -.117E+03 0.167E+02 -.550E+02 0.118E+01 0.113E+00 0.402E+00 -.127E-02 0.658E-04 0.944E-03
0.207E+03 -.773E+02 0.106E+03 -.210E+03 0.789E+02 -.108E+03 0.241E+01 -.166E+01 0.144E+01 -.726E-03 0.215E-03 0.368E-03
0.967E+02 -.868E+01 0.426E+02 -.987E+02 0.482E+01 -.424E+02 0.204E+01 0.388E+01 -.249E+00 -.699E-03 0.685E-03 0.436E-03
-.373E+02 0.844E+02 -.446E+02 0.344E+02 -.876E+02 0.444E+02 0.296E+01 0.322E+01 0.196E+00 -.848E-03 0.513E-03 0.304E-02
-.188E+02 -.464E+02 -.116E+02 0.227E+02 0.519E+02 0.116E+02 -.388E+01 -.551E+01 0.303E-01 0.985E-03 0.198E-02 0.330E-03
0.160E+03 -.149E+03 0.102E+02 -.163E+03 0.150E+03 -.105E+02 0.256E+01 -.119E+01 0.270E+00 0.147E-02 -.150E-03 0.192E-02
0.135E+03 -.210E+03 0.574E+01 -.136E+03 0.211E+03 -.622E+01 0.758E+00 -.142E+01 0.504E+00 0.610E-03 -.586E-03 0.139E-02
0.151E+01 -.587E+02 -.628E+02 -.523E+01 0.533E+02 0.624E+02 0.375E+01 0.544E+01 0.367E+00 -.893E-03 -.110E-02 -.623E-03
-.195E+03 0.487E+02 -.859E+02 0.197E+03 -.490E+02 0.865E+02 -.136E+01 0.300E+00 -.584E+00 -.194E-04 0.520E-03 -.187E-02
-.168E+03 0.940E+02 -.485E+02 0.170E+03 -.962E+02 0.489E+02 -.193E+01 0.213E+01 -.386E+00 -.610E-03 0.882E-03 -.183E-02
-.821E+02 -.102E+03 0.533E+01 0.864E+02 0.102E+03 -.107E+02 -.431E+01 -.629E+00 0.539E+01 0.776E-03 -.163E-03 -.221E-02
0.737E+02 -.209E+03 0.806E+02 -.749E+02 0.210E+03 -.810E+02 0.122E+01 -.949E+00 0.441E+00 0.121E-03 -.144E-02 -.185E-02
-.210E+02 -.184E+03 0.183E+03 0.212E+02 0.185E+03 -.184E+03 -.159E+00 -.707E+00 0.902E+00 0.407E-03 -.135E-03 0.346E-03
-.176E+03 -.652E+02 0.184E+03 0.177E+03 0.653E+02 -.185E+03 -.675E+00 -.109E+00 0.922E+00 0.129E-02 0.248E-02 0.195E-02
-.239E+03 0.584E+02 0.553E+02 0.240E+03 -.587E+02 -.558E+02 -.989E+00 0.370E+00 0.444E+00 0.158E-02 0.220E-02 0.739E-03
-.189E+03 0.625E+02 -.700E+02 0.190E+03 -.633E+02 0.708E+02 -.896E+00 0.808E+00 -.792E+00 0.351E-03 0.692E-03 -.563E-03
0.211E+03 0.292E+03 -.180E+02 -.212E+03 -.294E+03 0.179E+02 0.135E+01 0.200E+01 0.984E-01 0.737E-03 -.148E-02 -.905E-03
-.270E+02 -.512E+02 -.373E+01 0.281E+02 0.530E+02 0.361E+01 -.110E+01 -.176E+01 0.124E+00 0.678E-03 0.184E-02 0.211E-02
-.266E+02 -.306E+03 -.248E+03 0.210E+02 0.337E+03 0.278E+03 0.557E+01 -.319E+02 -.290E+02 -.105E-04 -.220E-02 -.186E-02
0.472E+03 0.562E+01 0.174E+03 -.522E+03 0.527E+01 -.197E+03 0.505E+02 -.109E+02 0.224E+02 0.269E-03 -.576E-03 0.373E-03
-.154E+03 0.432E+03 -.205E+03 0.183E+03 -.474E+03 0.230E+03 -.281E+02 0.419E+02 -.250E+02 0.610E-03 -.931E-04 -.507E-02
0.341E+03 -.303E+03 0.243E+03 -.370E+03 0.344E+03 -.268E+03 0.292E+02 -.405E+02 0.251E+02 -.733E-03 0.724E-03 -.316E-02
-.396E+03 0.219E+03 -.244E+03 0.444E+03 -.233E+03 0.269E+03 -.481E+02 0.142E+02 -.242E+02 -.694E-02 0.379E-02 0.133E-01
-.682E+02 0.619E+02 -.453E+02 0.725E+02 -.649E+02 0.479E+02 -.437E+01 0.300E+01 -.262E+01 -.691E-04 -.250E-03 0.134E-04
0.824E+02 -.423E+02 0.447E+02 -.867E+02 0.453E+02 -.473E+02 0.436E+01 -.302E+01 0.259E+01 -.204E-03 0.158E-03 0.166E-04
0.792E+02 -.551E+02 0.101E+02 -.851E+02 0.557E+02 -.113E+02 0.588E+01 -.570E+00 0.116E+01 0.166E-03 0.705E-04 0.293E-03
0.528E+02 -.896E+02 0.998E+01 -.551E+02 0.949E+02 -.110E+02 0.222E+01 -.527E+01 0.102E+01 0.195E-03 -.360E-04 0.164E-03
-.889E+02 0.243E+02 -.349E+02 0.946E+02 -.249E+02 0.360E+02 -.565E+01 0.609E+00 -.117E+01 -.460E-04 0.176E-03 -.338E-03
-.743E+02 0.557E+02 -.166E+02 0.767E+02 -.611E+02 0.178E+02 -.244E+01 0.540E+01 -.113E+01 0.650E-04 0.314E-03 -.391E-03
0.577E+02 -.748E+02 0.143E+02 -.626E+02 0.779E+02 -.139E+02 0.488E+01 -.304E+01 -.459E+00 0.326E-04 -.125E-03 -.154E-03
0.710E+01 -.677E+02 0.679E+02 -.827E+01 0.716E+02 -.720E+02 0.119E+01 -.391E+01 0.404E+01 0.116E-03 -.117E-03 0.219E-03
-.865E+02 0.378E+02 0.121E+02 0.913E+02 -.409E+02 -.123E+02 -.479E+01 0.315E+01 0.265E+00 0.218E-03 0.228E-03 0.218E-03
-.612E+02 0.422E+02 -.521E+02 0.625E+02 -.459E+02 0.563E+02 -.129E+01 0.376E+01 -.416E+01 0.140E-03 -.421E-04 0.715E-04
0.743E+02 0.102E+03 -.766E+01 -.787E+02 -.108E+03 0.813E+01 0.439E+01 0.603E+01 -.476E+00 0.191E-03 -.143E-04 -.295E-04
-.625E+02 -.177E+02 0.706E+02 0.661E+02 0.184E+02 -.750E+02 -.363E+01 -.708E+00 0.440E+01 0.150E-03 0.243E-03 0.392E-03
-----------------------------------------------------------------------------------------------
-.420E+01 0.227E+02 0.190E+02 0.171E-12 -.110E-12 -.853E-13 0.425E+01 -.228E+02 -.189E+02 -.169E-02 0.175E-02 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27236 5.57207 0.25266 -0.012105 0.057903 -0.030926
20.45119 6.49048 0.38360 -0.028607 -0.025730 -0.001874
21.48953 5.77735 1.00501 -0.008992 -0.015194 0.000934
21.00773 4.39179 1.29516 0.041664 -0.007946 0.015446
22.72819 6.34844 1.28669 -0.002722 -0.048890 0.029644
22.85199 7.68283 0.91429 0.021783 0.002984 0.011634
21.82417 8.39626 0.29354 -0.011174 0.004792 0.004510
20.58599 7.82694 0.00326 -0.054681 -0.044780 -0.016722
22.30152 9.78624 0.05559 0.014621 0.014400 0.008060
24.00847 8.59322 1.11108 0.019552 0.015642 0.031338
24.44506 11.03059 0.59797 0.003689 -0.006733 -0.003517
23.88842 12.30454 0.38644 0.008363 -0.035191 0.002711
24.70777 13.43003 0.38218 0.009599 0.014346 0.021937
26.07871 13.31196 0.60608 0.030918 -0.006532 -0.011357
26.62867 12.05411 0.85162 0.021482 -0.019098 0.012415
25.82622 10.91897 0.83354 -0.030989 -0.009671 -0.023442
27.77562 14.60544 39.56442 -0.033227 -0.009555 0.035890
27.49344 15.55778 38.58460 0.029173 -0.009052 0.014691
28.38600 15.74441 37.52861 0.015714 -0.018592 -0.008060
29.55002 14.97491 37.44795 0.007755 0.005369 -0.009994
29.83016 14.03453 38.44253 0.000782 0.026158 -0.024384
28.95123 13.85195 39.51274 0.007900 0.041938 -0.005263
19.69229 4.35850 0.81586 0.012193 -0.006152 0.000697
23.62439 9.86011 0.58547 0.005884 0.003063 0.003490
26.84727 14.47213 0.60570 0.036887 -0.019798 -0.014149
18.17206 5.79179 39.77107 0.006191 -0.006981 0.002718
21.60243 3.47173 1.83490 -0.004105 -0.023386 -0.004945
21.68225 10.68803 39.51350 -0.040339 -0.004813 -0.019787
25.07458 8.30674 1.63569 -0.030563 -0.016566 0.025926
23.53471 5.79452 1.77074 -0.016728 0.020923 -0.001250
19.77885 8.38549 39.52457 0.029915 -0.014249 0.008912
22.82717 12.41539 0.18994 -0.046846 -0.005464 0.013256
24.28669 14.41605 0.19037 -0.042371 0.051721 0.013347
27.68967 11.94570 1.06536 0.011819 -0.003726 -0.000143
26.27448 9.94978 1.02507 -0.007570 -0.024621 -0.000458
26.57118 16.13405 38.66585 -0.006867 0.028391 -0.027252
28.16056 16.48675 36.76128 0.016872 0.012016 -0.027603
30.74142 13.43458 38.39327 0.006330 0.032147 -0.010985
29.18682 13.13704 0.30007 0.006430 0.031014 -0.004116
19.09407 3.53749 0.88080 0.001322 0.008875 -0.009854
30.23900 15.10963 36.61273 0.011051 0.011042 -0.001475
-----------------------------------------------------------------------------------
total drift: 0.044193 -0.032236 0.036978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3555992196 eV
energy without entropy= -292.3676026229 energy(sigma->0) = -292.35960035
d Force = 0.9834265E-03[ 0.739E-03, 0.123E-02] d Energy = 0.1001849E-02-0.184E-04
d Force = 0.4132770E+00[ 0.420E+00, 0.406E+00] d Ewald = 0.4132773E+00-0.326E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001002 1 .order -0.000983 -0.001228 -0.000739
(g-gl).g = 0.517E-02 g.g = 0.515E-02 gl.gl = 0.411E-02
g(Force) = 0.515E-02 g(Stress)= 0.000E+00 ortho = 0.348E-07
gamma = 1.25817
trial = 0.23827
opt step = 0.59833 (harmonic = 0.59833) maximal distance =0.01259032
next E = -292.356139 (d E = -0.00154)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5723773E-03 (-0.7344616E-01)
number of electron 140.0000005 magnetization
augmentation part 5.9283840 magnetization
free energy = -0.292355022144E+03 energy without entropy= -0.292367008572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1109049E-02 (-0.1528943E-02)
number of electron 140.0000005 magnetization
augmentation part 5.9284588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
1.0075
free energy = -0.292356131193E+03 energy without entropy= -0.292368097261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.4849588E-04 (-0.3725471E-04)
number of electron 140.0000005 magnetization
augmentation part 5.9282021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
1.0034 2.0317
free energy = -0.292356082697E+03 energy without entropy= -0.292368046284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.8905714E-04 (-0.1846546E-04)
number of electron 140.0000005 magnetization
augmentation part 5.9284623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
2.2217 0.9985 0.9985
free energy = -0.292356171754E+03 energy without entropy= -0.292368139638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8354496E-05 (-0.3371078E-05)
number of electron 140.0000005 magnetization
augmentation part 5.9284623 magnetization
free energy = -0.292356180109E+03 energy without entropy= -0.292368145275E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3737 2 -60.4680 3 -60.4505 4 -62.3575 5 -60.3410
6 -60.4576 7 -60.4727 8 -60.3670 9 -62.3923 10 -62.3738
11 -60.4017 12 -59.2011 13 -59.1296 14 -60.4791 15 -59.1573
16 -59.1815 17 -60.3836 18 -58.9939 19 -59.0314 20 -58.9330
21 -59.0481 22 -59.0598 23 -75.6173 24 -75.8938 25 -81.5120
26 -80.9654 27 -80.9605 28 -81.0605 29 -81.0468 30 -43.1946
31 -43.2028 32 -42.3113 33 -42.4279 34 -42.5714 35 -42.3006
36 -42.3284 37 -42.2669 38 -42.2877 39 -42.5045 40 -45.4694
41 -42.2065
E-fermi : -5.7310 XC(G=0): -0.1225 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4584 2.00000
2 -27.3701 2.00000
3 -26.9908 2.00000
4 -26.9501 2.00000
5 -26.8970 2.00000
6 -24.7736 2.00000
7 -24.5445 2.00000
8 -22.8765 2.00000
9 -21.7799 2.00000
10 -21.3928 2.00000
11 -20.7063 2.00000
12 -20.1343 2.00000
13 -19.2573 2.00000
14 -18.9569 2.00000
15 -18.7098 2.00000
16 -18.5040 2.00000
17 -17.6575 2.00000
18 -17.6140 2.00000
19 -16.8261 2.00000
20 -16.0941 2.00000
21 -15.9776 2.00000
22 -15.3716 2.00000
23 -15.2791 2.00000
24 -15.0843 2.00000
25 -14.9622 2.00000
26 -14.4204 2.00000
27 -13.7834 2.00000
28 -13.6468 2.00000
29 -13.3025 2.00000
30 -12.9147 2.00000
31 -12.5269 2.00000
32 -12.3941 2.00000
33 -12.2144 2.00000
34 -11.9859 2.00000
35 -11.9208 2.00000
36 -11.8661 2.00000
37 -11.8271 2.00000
38 -11.5152 2.00000
39 -11.3917 2.00000
40 -11.2145 2.00000
41 -11.1835 2.00000
42 -11.0548 2.00000
43 -10.9669 2.00000
44 -10.8001 2.00000
45 -10.6859 2.00000
46 -10.5605 2.00000
47 -10.4840 2.00000
48 -10.3779 2.00000
49 -10.3569 2.00000
50 -10.1944 2.00000
51 -10.1285 2.00000
52 -9.8770 2.00000
53 -9.4613 2.00000
54 -9.1444 2.00000
55 -8.9947 2.00000
56 -8.8428 2.00000
57 -8.5366 2.00000
58 -8.0658 2.00000
59 -7.8649 2.00000
60 -7.7759 2.00000
61 -7.6273 2.00000
62 -7.3986 2.00000
63 -7.2414 2.00000
64 -7.1272 2.00000
65 -6.7609 2.00000
66 -6.7281 2.00000
67 -6.6487 2.00000
68 -6.5463 2.00000
69 -6.2712 2.00090
70 -5.8990 1.99910
71 -4.2840 -0.00000
72 -3.2699 -0.00000
73 -2.9677 -0.00000
74 -1.7192 -0.00000
75 -1.5410 -0.00000
76 -1.3253 -0.00000
77 -1.2876 -0.00000
78 -0.8103 -0.00000
79 -0.5914 -0.00000
80 -0.4508 -0.00000
81 -0.2379 0.00000
82 -0.1783 0.00000
83 -0.1432 0.00000
84 -0.1099 0.00000
85 -0.0484 0.00000
86 -0.0405 0.00000
87 0.0109 0.00000
88 0.0446 0.00000
89 0.0743 0.00000
90 0.0906 0.00000
91 0.1024 0.00000
92 0.1137 0.00000
93 0.1190 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.991 -4.282 -0.077 -0.187 -0.566 -0.013 -0.043 -0.127
-4.282 2.193 0.100 0.108 0.374 0.010 0.027 0.081
-0.077 0.100 1.587 -0.155 0.007 0.147 -0.028 -0.011
-0.187 0.108 -0.155 1.275 0.290 -0.028 0.102 0.049
-0.566 0.374 0.007 0.290 1.904 -0.010 0.049 0.197
-0.013 0.010 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10328.13379 11842.27812 63.04788 4781.37083 -3476.82218 745.51742
Hartree 11235.21824 12856.08447 3076.22039 4621.74458 -2606.29770 296.91030
E(xc) -555.26772 -556.20898 -564.59684 -0.48602 -4.04498 2.40062
Local -23061.78773-26236.69450 -4792.68618 -9439.86435 6008.69657 -998.58624
n-local -261.48476 -259.67926 -246.74481 3.81000 6.70056 -7.72267
augment 27.54922 29.44411 27.18248 1.75716 0.43769 0.14619
Kinetic 2280.12148 2317.00408 2428.91421 31.96241 70.61000 -38.65889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1176176 -6.3721036 -7.2630079 0.2946172 -0.7200294 0.0067296
in kB -0.1531486 -0.1595194 -0.1818223 0.0073755 -0.0180252 0.0001685
external PRESSURE = -0.1648301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.426E+02 0.286E+02 -.109E+03 -.391E+02 -.288E+02 -.255E+01 -.354E+01 0.234E+00 -.536E-03 -.117E-02 -.460E-03
0.122E+03 -.220E+01 0.505E+02 -.123E+03 0.318E+01 -.510E+02 0.311E+00 -.994E+00 0.457E+00 -.605E-03 -.124E-02 0.465E-04
-.419E+02 0.111E+03 -.473E+02 0.429E+02 -.111E+03 0.477E+02 -.105E+01 -.476E-01 -.346E+00 0.126E-02 -.254E-02 0.940E-03
0.586E+01 0.119E+03 -.354E+02 -.332E+01 -.115E+03 0.351E+02 -.255E+01 -.352E+01 0.268E+00 0.171E-02 -.244E-02 -.511E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.242E+01 0.172E+01 -.147E+01 0.242E-03 -.248E-02 0.215E-02
-.527E+02 0.101E+03 -.473E+02 0.530E+02 -.102E+03 0.477E+02 -.260E+00 0.113E+01 -.394E+00 -.116E-03 -.330E-03 0.364E-02
0.115E+03 -.168E+02 0.548E+02 -.117E+03 0.167E+02 -.552E+02 0.120E+01 0.123E+00 0.429E+00 -.164E-02 0.232E-03 0.148E-02
0.207E+03 -.774E+02 0.106E+03 -.210E+03 0.790E+02 -.108E+03 0.243E+01 -.166E+01 0.143E+01 -.977E-03 0.416E-03 0.546E-03
0.968E+02 -.863E+01 0.424E+02 -.988E+02 0.476E+01 -.421E+02 0.205E+01 0.387E+01 -.262E+00 -.665E-03 0.114E-02 0.768E-03
-.370E+02 0.844E+02 -.447E+02 0.341E+02 -.876E+02 0.445E+02 0.296E+01 0.322E+01 0.200E+00 -.126E-02 0.100E-02 0.468E-02
-.187E+02 -.462E+02 -.115E+02 0.226E+02 0.516E+02 0.115E+02 -.388E+01 -.552E+01 0.408E-01 0.144E-02 0.279E-02 0.662E-03
0.160E+03 -.149E+03 0.994E+01 -.163E+03 0.150E+03 -.102E+02 0.253E+01 -.120E+01 0.253E+00 0.224E-02 -.342E-03 0.297E-02
0.135E+03 -.210E+03 0.566E+01 -.136E+03 0.211E+03 -.616E+01 0.753E+00 -.139E+01 0.516E+00 0.101E-02 -.759E-03 0.223E-02
0.170E+01 -.587E+02 -.630E+02 -.543E+01 0.532E+02 0.627E+02 0.378E+01 0.542E+01 0.347E+00 -.112E-02 -.128E-02 -.701E-03
-.195E+03 0.488E+02 -.854E+02 0.197E+03 -.491E+02 0.860E+02 -.137E+01 0.273E+00 -.563E+00 -.112E-04 0.800E-03 -.252E-02
-.169E+03 0.941E+02 -.482E+02 0.171E+03 -.962E+02 0.486E+02 -.192E+01 0.213E+01 -.391E+00 -.949E-03 0.122E-02 -.245E-02
-.823E+02 -.102E+03 0.511E+01 0.866E+02 0.103E+03 -.105E+02 -.433E+01 -.682E+00 0.538E+01 0.764E-03 -.194E-03 -.272E-02
0.742E+02 -.208E+03 0.810E+02 -.754E+02 0.209E+03 -.814E+02 0.121E+01 -.921E+00 0.476E+00 0.592E-04 -.211E-02 -.244E-02
-.209E+02 -.184E+03 0.183E+03 0.211E+02 0.185E+03 -.184E+03 -.175E+00 -.708E+00 0.892E+00 0.589E-03 -.204E-03 0.580E-03
-.176E+03 -.654E+02 0.184E+03 0.177E+03 0.655E+02 -.185E+03 -.647E+00 -.982E-01 0.909E+00 0.186E-02 0.366E-02 0.287E-02
-.239E+03 0.582E+02 0.551E+02 0.240E+03 -.586E+02 -.556E+02 -.101E+01 0.362E+00 0.440E+00 0.226E-02 0.331E-02 0.110E-02
-.189E+03 0.628E+02 -.698E+02 0.190E+03 -.636E+02 0.706E+02 -.868E+00 0.834E+00 -.783E+00 0.297E-03 0.106E-02 -.602E-03
0.211E+03 0.292E+03 -.179E+02 -.212E+03 -.293E+03 0.179E+02 0.136E+01 0.198E+01 0.790E-01 0.147E-02 -.186E-02 -.129E-02
-.269E+02 -.510E+02 -.359E+01 0.281E+02 0.528E+02 0.344E+01 -.112E+01 -.174E+01 0.147E+00 0.124E-02 0.276E-02 0.339E-02
-.269E+02 -.305E+03 -.248E+03 0.215E+02 0.337E+03 0.277E+03 0.547E+01 -.319E+02 -.290E+02 -.490E-04 -.304E-02 -.226E-02
0.472E+03 0.546E+01 0.174E+03 -.522E+03 0.545E+01 -.197E+03 0.505E+02 -.109E+02 0.224E+02 0.210E-03 -.246E-03 0.335E-03
-.155E+03 0.432E+03 -.205E+03 0.183E+03 -.474E+03 0.230E+03 -.281E+02 0.419E+02 -.250E+02 0.174E-02 -.168E-03 -.730E-02
0.341E+03 -.303E+03 0.243E+03 -.370E+03 0.343E+03 -.268E+03 0.291E+02 -.404E+02 0.252E+02 -.712E-03 0.119E-02 -.474E-02
-.395E+03 0.218E+03 -.246E+03 0.443E+03 -.232E+03 0.271E+03 -.481E+02 0.141E+02 -.244E+02 -.108E-01 0.592E-02 0.204E-01
-.682E+02 0.619E+02 -.453E+02 0.726E+02 -.648E+02 0.479E+02 -.437E+01 0.299E+01 -.262E+01 -.161E-04 -.373E-03 0.912E-04
0.824E+02 -.423E+02 0.447E+02 -.867E+02 0.453E+02 -.473E+02 0.435E+01 -.302E+01 0.259E+01 -.300E-03 0.259E-03 0.904E-05
0.792E+02 -.551E+02 0.100E+02 -.851E+02 0.557E+02 -.111E+02 0.587E+01 -.559E+00 0.115E+01 0.287E-03 0.867E-04 0.449E-03
0.528E+02 -.896E+02 0.981E+01 -.551E+02 0.949E+02 -.108E+02 0.222E+01 -.526E+01 0.101E+01 0.332E-03 -.397E-04 0.284E-03
-.890E+02 0.244E+02 -.348E+02 0.947E+02 -.250E+02 0.360E+02 -.566E+01 0.622E+00 -.117E+01 -.974E-04 0.269E-03 -.432E-03
-.743E+02 0.558E+02 -.164E+02 0.767E+02 -.612E+02 0.175E+02 -.243E+01 0.540E+01 -.112E+01 0.952E-04 0.482E-03 -.508E-03
0.578E+02 -.746E+02 0.144E+02 -.626E+02 0.777E+02 -.140E+02 0.487E+01 -.302E+01 -.459E+00 0.444E-04 -.192E-03 -.143E-03
0.715E+01 -.676E+02 0.679E+02 -.831E+01 0.715E+02 -.720E+02 0.119E+01 -.390E+01 0.404E+01 0.173E-03 -.183E-03 0.346E-03
-.865E+02 0.378E+02 0.121E+02 0.913E+02 -.409E+02 -.123E+02 -.479E+01 0.315E+01 0.265E+00 0.309E-03 0.334E-03 0.323E-03
-.612E+02 0.422E+02 -.521E+02 0.625E+02 -.460E+02 0.562E+02 -.130E+01 0.376E+01 -.416E+01 0.154E-03 -.604E-04 0.178E-03
0.743E+02 0.102E+03 -.758E+01 -.787E+02 -.108E+03 0.804E+01 0.439E+01 0.603E+01 -.470E+00 0.334E-03 0.134E-04 -.236E-04
-.626E+02 -.179E+02 0.703E+02 0.663E+02 0.187E+02 -.747E+02 -.363E+01 -.726E+00 0.437E+01 0.195E-03 0.336E-03 0.578E-03
-----------------------------------------------------------------------------------------------
-.398E+01 0.227E+02 0.191E+02 -.142E-12 -.259E-12 -.156E-12 0.403E+01 -.227E+02 -.191E+02 0.479E-03 0.601E-02 0.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27267 5.57221 0.25260 0.000514 0.033105 -0.020903
20.45145 6.48973 0.38367 -0.030107 -0.005611 -0.004479
21.49002 5.77682 1.00493 -0.039039 -0.039111 -0.004884
21.00834 4.39090 1.29401 -0.011523 0.050758 -0.020510
22.72801 6.34659 1.28804 0.022653 0.021077 0.021306
22.85140 7.68231 0.91676 0.002377 0.001486 -0.006117
21.82320 8.39548 0.29371 0.040836 0.012919 0.038463
20.58511 7.82650 0.00356 -0.048980 -0.046523 -0.022035
22.30102 9.78619 0.05596 0.021248 0.000734 -0.000884
24.00757 8.59375 1.11520 -0.013152 0.021755 0.019112
24.44499 11.03076 0.59837 0.005746 -0.050583 0.004156
23.88913 12.30407 0.38821 -0.053758 -0.029484 -0.010221
24.70791 13.42912 0.38327 0.003415 0.069786 0.022737
26.07884 13.31277 0.60609 0.046417 -0.075562 -0.023073
26.62887 12.05417 0.84990 -0.023496 -0.046687 0.016704
25.82585 10.91847 0.83253 -0.007829 0.017691 -0.025956
27.77606 14.60652 39.56324 -0.027391 -0.061906 0.025310
27.49262 15.55629 38.58164 -0.014738 0.024403 0.042691
28.38599 15.74494 37.52729 -0.004031 0.008853 -0.035219
29.55079 14.97754 37.44848 0.060266 0.010640 -0.045309
29.83169 14.03671 38.44198 -0.021860 0.018029 -0.004662
28.95124 13.85201 39.51110 0.026915 0.058468 -0.012056
19.69220 4.35797 0.81514 0.026447 0.003479 0.001228
23.62394 9.85991 0.58666 -0.002645 0.009906 0.002736
26.84797 14.47083 0.60406 0.038893 0.033265 -0.000275
18.17263 5.79244 39.77134 -0.014003 -0.000475 -0.005922
21.60283 3.47163 1.83259 0.037910 -0.092390 0.033759
21.68281 10.68768 39.51170 -0.032735 -0.018495 -0.007383
25.07224 8.30914 1.64327 -0.021649 -0.022575 0.026077
23.53509 5.79356 1.77208 -0.020285 0.015220 0.000508
19.77857 8.38605 39.52442 0.032623 -0.025656 0.014172
22.82691 12.41344 0.19230 -0.024116 0.002680 0.018047
24.28641 14.41568 0.19352 -0.042923 0.042384 0.010601
27.68870 11.94408 1.06386 0.044868 0.000080 0.001501
26.27291 9.94858 1.02278 0.002737 -0.023141 0.002612
26.56826 16.13104 38.66302 0.020987 0.014053 -0.034721
28.15963 16.48734 36.75917 0.024896 -0.005963 -0.009309
30.74341 13.43755 38.39267 0.007205 0.032793 -0.009853
29.18760 13.13673 0.29784 0.000714 0.031081 -0.001468
19.09432 3.53681 0.87924 -0.002773 0.005467 -0.009510
30.24316 15.11602 36.61561 -0.010635 0.004053 0.013028
-----------------------------------------------------------------------------------
total drift: 0.044986 -0.022784 0.029657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3561801089 eV
energy without entropy= -292.3681452749 energy(sigma->0) = -292.36016850
d Force = 0.5600178E-03[ 0.345E-05, 0.112E-02] d Energy = 0.5808892E-03-0.209E-04
d Force = 0.6513801E+00[ 0.668E+00, 0.635E+00] d Ewald = 0.6513815E+00-0.143E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2624059E-03 (-0.4962189E-01)
number of electron 139.9999997 magnetization
augmentation part 5.9276393 magnetization
free energy = -0.292356434160E+03 energy without entropy= -0.292368406809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7878307E-03 (-0.1064035E-02)
number of electron 139.9999997 magnetization
augmentation part 5.9277272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
0.9801
free energy = -0.292357221991E+03 energy without entropy= -0.292369189497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.3703710E-04 (-0.2533012E-04)
number of electron 139.9999997 magnetization
augmentation part 5.9274976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
1.0024 2.0129
free energy = -0.292357184954E+03 energy without entropy= -0.292369157794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5713337E-04 (-0.1242648E-04)
number of electron 139.9999997 magnetization
augmentation part 5.9275816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
2.2153 1.0167 1.0167
free energy = -0.292357242087E+03 energy without entropy= -0.292369225772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8132939E-05 (-0.2630448E-05)
number of electron 139.9999997 magnetization
augmentation part 5.9275816 magnetization
free energy = -0.292357250220E+03 energy without entropy= -0.292369233266E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3737 2 -60.4701 3 -60.4540 4 -62.3539 5 -60.3442
6 -60.4600 7 -60.4757 8 -60.3696 9 -62.3944 10 -62.3768
11 -60.4021 12 -59.2031 13 -59.1334 14 -60.4828 15 -59.1599
16 -59.1837 17 -60.3838 18 -58.9931 19 -59.0310 20 -58.9309
21 -59.0465 22 -59.0579 23 -75.6150 24 -75.8967 25 -81.5170
26 -80.9686 27 -80.9502 28 -81.0608 29 -81.0506 30 -43.2025
31 -43.2121 32 -42.3115 33 -42.4282 34 -42.5708 35 -42.2971
36 -42.3258 37 -42.2658 38 -42.2849 39 -42.5000 40 -45.4661
41 -42.2119
E-fermi : -5.7332 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4578 2.00000
2 -27.3628 2.00000
3 -26.9904 2.00000
4 -26.9594 2.00000
5 -26.8872 2.00000
6 -24.7756 2.00000
7 -24.5412 2.00000
8 -22.8733 2.00000
9 -21.7811 2.00000
10 -21.3903 2.00000
11 -20.7073 2.00000
12 -20.1345 2.00000
13 -19.2606 2.00000
14 -18.9557 2.00000
15 -18.7065 2.00000
16 -18.5037 2.00000
17 -17.6603 2.00000
18 -17.6163 2.00000
19 -16.8279 2.00000
20 -16.0962 2.00000
21 -15.9773 2.00000
22 -15.3708 2.00000
23 -15.2802 2.00000
24 -15.0859 2.00000
25 -14.9624 2.00000
26 -14.4184 2.00000
27 -13.7845 2.00000
28 -13.6478 2.00000
29 -13.3025 2.00000
30 -12.9165 2.00000
31 -12.5268 2.00000
32 -12.3960 2.00000
33 -12.2137 2.00000
34 -11.9867 2.00000
35 -11.9269 2.00000
36 -11.8678 2.00000
37 -11.8237 2.00000
38 -11.5139 2.00000
39 -11.3932 2.00000
40 -11.2139 2.00000
41 -11.1832 2.00000
42 -11.0533 2.00000
43 -10.9689 2.00000
44 -10.7998 2.00000
45 -10.6847 2.00000
46 -10.5587 2.00000
47 -10.4831 2.00000
48 -10.3741 2.00000
49 -10.3547 2.00000
50 -10.1948 2.00000
51 -10.1270 2.00000
52 -9.8816 2.00000
53 -9.4629 2.00000
54 -9.1452 2.00000
55 -8.9913 2.00000
56 -8.8450 2.00000
57 -8.5359 2.00000
58 -8.0673 2.00000
59 -7.8629 2.00000
60 -7.7752 2.00000
61 -7.6260 2.00000
62 -7.3979 2.00000
63 -7.2427 2.00000
64 -7.1283 2.00000
65 -6.7604 2.00000
66 -6.7268 2.00000
67 -6.6499 2.00000
68 -6.5444 2.00000
69 -6.2713 2.00095
70 -5.9012 1.99905
71 -4.2876 -0.00000
72 -3.2743 -0.00000
73 -2.9720 -0.00000
74 -1.7206 -0.00000
75 -1.5422 -0.00000
76 -1.3263 -0.00000
77 -1.2877 -0.00000
78 -0.8087 -0.00000
79 -0.5904 -0.00000
80 -0.4489 -0.00000
81 -0.2369 0.00000
82 -0.1786 0.00000
83 -0.1448 0.00000
84 -0.1107 0.00000
85 -0.0464 0.00000
86 -0.0386 0.00000
87 0.0111 0.00000
88 0.0436 0.00000
89 0.0744 0.00000
90 0.0906 0.00000
91 0.1029 0.00000
92 0.1140 0.00000
93 0.1187 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.009 0.012 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.994 -4.283 -0.074 -0.188 -0.566 -0.013 -0.043 -0.127
-4.283 2.194 0.098 0.108 0.374 0.009 0.027 0.081
-0.074 0.098 1.586 -0.155 0.008 0.147 -0.028 -0.010
-0.188 0.108 -0.155 1.275 0.290 -0.028 0.102 0.049
-0.566 0.374 0.008 0.290 1.906 -0.010 0.049 0.197
-0.013 0.009 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10326.10665 11839.50975 65.71762 4782.81664 -3478.14764 746.78812
Hartree 11233.06597 12854.06626 3078.16934 4622.38895 -2607.51303 298.07179
E(xc) -555.24763 -556.19315 -564.57563 -0.48233 -4.04616 2.40167
Local -23057.62156-26232.05723 -4797.23473 -9441.84138 6011.24830 -1001.06288
n-local -261.46300 -259.64150 -246.73618 3.79471 6.69398 -7.72421
augment 27.55173 29.44669 27.18108 1.75547 0.43947 0.14639
Kinetic 2279.96473 2316.94121 2428.77803 31.87456 70.66732 -38.69159
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2432539 -6.5281212 -7.3006109 0.3066206 -0.6577482 -0.0707048
in kB -0.1562937 -0.1634251 -0.1827636 0.0076759 -0.0164661 -0.0017700
external PRESSURE = -0.1674942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.428E+02 0.286E+02 -.109E+03 -.393E+02 -.288E+02 -.256E+01 -.355E+01 0.234E+00 -.168E-03 0.139E-02 -.116E-02
0.122E+03 -.225E+01 0.504E+02 -.122E+03 0.324E+01 -.509E+02 0.306E+00 -.989E+00 0.451E+00 -.206E-02 0.215E-03 -.980E-03
-.421E+02 0.111E+03 -.472E+02 0.431E+02 -.111E+03 0.475E+02 -.105E+01 -.458E-01 -.342E+00 -.315E-05 -.401E-03 -.142E-03
0.559E+01 0.119E+03 -.355E+02 -.302E+01 -.116E+03 0.353E+02 -.256E+01 -.353E+01 0.267E+00 -.979E-04 0.164E-02 -.230E-02
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.243E+01 0.174E+01 -.149E+01 0.157E-02 0.226E-03 0.161E-02
-.527E+02 0.101E+03 -.474E+02 0.530E+02 -.102E+03 0.478E+02 -.262E+00 0.113E+01 -.394E+00 0.926E-03 0.136E-02 0.275E-02
0.116E+03 -.167E+02 0.548E+02 -.117E+03 0.166E+02 -.552E+02 0.119E+01 0.120E+00 0.431E+00 -.136E-03 0.152E-02 0.136E-02
0.207E+03 -.776E+02 0.106E+03 -.209E+03 0.792E+02 -.108E+03 0.247E+01 -.164E+01 0.145E+01 -.246E-02 0.553E-03 -.318E-03
0.968E+02 -.869E+01 0.423E+02 -.989E+02 0.482E+01 -.421E+02 0.205E+01 0.386E+01 -.267E+00 0.397E-03 0.148E-02 0.111E-02
-.369E+02 0.844E+02 -.449E+02 0.339E+02 -.876E+02 0.447E+02 0.295E+01 0.321E+01 0.202E+00 -.122E-02 0.173E-02 0.305E-02
-.187E+02 -.461E+02 -.114E+02 0.226E+02 0.516E+02 0.113E+02 -.389E+01 -.551E+01 0.395E-01 -.187E-03 0.231E-03 0.646E-03
0.160E+03 -.150E+03 0.980E+01 -.163E+03 0.151E+03 -.101E+02 0.254E+01 -.118E+01 0.248E+00 -.959E-03 -.120E-02 0.233E-02
0.136E+03 -.210E+03 0.541E+01 -.136E+03 0.211E+03 -.590E+01 0.745E+00 -.141E+01 0.513E+00 -.364E-03 0.333E-03 0.217E-02
0.166E+01 -.587E+02 -.630E+02 -.541E+01 0.532E+02 0.626E+02 0.377E+01 0.543E+01 0.344E+00 -.144E-02 -.187E-02 0.201E-03
-.195E+03 0.489E+02 -.852E+02 0.197E+03 -.492E+02 0.858E+02 -.137E+01 0.275E+00 -.562E+00 -.108E-02 -.458E-03 -.138E-02
-.169E+03 0.941E+02 -.479E+02 0.171E+03 -.963E+02 0.482E+02 -.192E+01 0.210E+01 -.382E+00 -.954E-03 0.528E-04 -.173E-02
-.824E+02 -.102E+03 0.534E+01 0.867E+02 0.103E+03 -.107E+02 -.433E+01 -.684E+00 0.537E+01 -.978E-03 -.764E-03 -.250E-03
0.743E+02 -.208E+03 0.812E+02 -.755E+02 0.209E+03 -.817E+02 0.121E+01 -.911E+00 0.470E+00 -.146E-02 -.146E-02 -.791E-03
-.207E+02 -.184E+03 0.183E+03 0.209E+02 0.185E+03 -.184E+03 -.177E+00 -.709E+00 0.897E+00 0.647E-03 0.310E-03 -.487E-03
-.176E+03 -.656E+02 0.183E+03 0.177E+03 0.657E+02 -.184E+03 -.660E+00 -.928E-01 0.919E+00 0.233E-02 0.292E-02 0.142E-02
-.239E+03 0.582E+02 0.550E+02 0.240E+03 -.585E+02 -.555E+02 -.999E+00 0.358E+00 0.432E+00 0.154E-02 0.298E-02 0.827E-03
-.189E+03 0.628E+02 -.697E+02 0.190E+03 -.636E+02 0.705E+02 -.859E+00 0.824E+00 -.771E+00 -.468E-03 0.996E-03 0.184E-03
0.211E+03 0.292E+03 -.179E+02 -.212E+03 -.294E+03 0.178E+02 0.138E+01 0.197E+01 0.739E-01 0.641E-03 0.146E-02 -.256E-02
-.268E+02 -.508E+02 -.347E+01 0.279E+02 0.526E+02 0.331E+01 -.112E+01 -.173E+01 0.165E+00 0.311E-03 0.182E-02 0.273E-02
-.268E+02 -.305E+03 -.248E+03 0.213E+02 0.337E+03 0.277E+03 0.551E+01 -.319E+02 -.290E+02 0.123E-04 -.553E-03 -.176E-02
0.472E+03 0.545E+01 0.174E+03 -.523E+03 0.546E+01 -.197E+03 0.505E+02 -.109E+02 0.224E+02 0.134E-02 0.152E-02 -.292E-05
-.155E+03 0.432E+03 -.204E+03 0.183E+03 -.474E+03 0.229E+03 -.281E+02 0.419E+02 -.249E+02 0.321E-02 -.156E-02 -.525E-02
0.340E+03 -.303E+03 0.244E+03 -.370E+03 0.343E+03 -.269E+03 0.291E+02 -.404E+02 0.253E+02 -.640E-03 0.148E-02 -.280E-02
-.395E+03 0.217E+03 -.247E+03 0.443E+03 -.231E+03 0.272E+03 -.480E+02 0.141E+02 -.245E+02 -.879E-02 0.497E-02 0.148E-01
-.683E+02 0.619E+02 -.453E+02 0.726E+02 -.648E+02 0.479E+02 -.438E+01 0.300E+01 -.263E+01 0.125E-03 0.388E-03 -.108E-03
0.823E+02 -.424E+02 0.448E+02 -.867E+02 0.454E+02 -.473E+02 0.435E+01 -.304E+01 0.259E+01 -.226E-03 0.111E-03 0.551E-04
0.792E+02 -.551E+02 0.990E+01 -.851E+02 0.556E+02 -.110E+02 0.587E+01 -.555E+00 0.115E+01 -.795E-04 -.124E-03 0.368E-03
0.528E+02 -.896E+02 0.967E+01 -.551E+02 0.949E+02 -.107E+02 0.223E+01 -.526E+01 0.998E+00 -.572E-04 0.184E-04 0.330E-03
-.890E+02 0.244E+02 -.348E+02 0.947E+02 -.250E+02 0.360E+02 -.566E+01 0.624E+00 -.117E+01 -.278E-03 -.394E-04 -.141E-03
-.743E+02 0.558E+02 -.162E+02 0.767E+02 -.612E+02 0.174E+02 -.242E+01 0.540E+01 -.112E+01 -.624E-04 0.110E-03 -.370E-03
0.578E+02 -.745E+02 0.145E+02 -.627E+02 0.775E+02 -.141E+02 0.488E+01 -.301E+01 -.453E+00 -.210E-03 -.239E-03 0.121E-03
0.718E+01 -.676E+02 0.679E+02 -.834E+01 0.715E+02 -.720E+02 0.119E+01 -.390E+01 0.404E+01 0.150E-03 -.148E-03 0.237E-03
-.865E+02 0.377E+02 0.120E+02 0.913E+02 -.408E+02 -.123E+02 -.479E+01 0.314E+01 0.267E+00 0.259E-03 0.266E-03 0.240E-03
-.612E+02 0.423E+02 -.520E+02 0.625E+02 -.460E+02 0.561E+02 -.130E+01 0.376E+01 -.416E+01 -.138E-03 -.221E-03 0.429E-03
0.743E+02 0.102E+03 -.751E+01 -.787E+02 -.108E+03 0.796E+01 0.439E+01 0.603E+01 -.464E+00 -.718E-04 0.329E-03 -.274E-03
-.628E+02 -.181E+02 0.702E+02 0.664E+02 0.189E+02 -.746E+02 -.365E+01 -.744E+00 0.437E+01 0.584E-04 0.283E-03 0.559E-03
-----------------------------------------------------------------------------------------------
-.413E+01 0.227E+02 0.191E+02 -.142E-13 -.426E-13 0.298E-12 0.419E+01 -.227E+02 -.191E+02 -.111E-01 0.217E-01 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27292 5.57281 0.25225 -0.001102 -0.009185 -0.007582
20.45120 6.48907 0.38365 -0.023266 0.005540 -0.006396
21.48982 5.77583 1.00481 -0.001463 -0.010049 0.000981
21.00863 4.39098 1.29283 0.015299 -0.051869 0.025921
22.72821 6.34548 1.28940 -0.020298 0.048960 -0.004592
22.85099 7.68194 0.91855 -0.001532 0.003791 -0.006878
21.82307 8.39508 0.29441 0.003931 -0.006256 0.034204
20.58370 7.82546 0.00347 0.042197 -0.016139 0.002204
22.30095 9.78617 0.05622 0.005296 -0.000844 -0.013630
24.00669 8.59447 1.11864 -0.028644 0.009375 0.012457
24.44502 11.03013 0.59873 -0.014971 -0.029947 -0.001448
23.88887 12.30326 0.38941 -0.029481 0.015049 -0.009160
24.70807 13.42947 0.38444 -0.013404 0.027867 0.022372
26.07963 13.31225 0.60575 0.012774 -0.054345 -0.029443
26.62868 12.05352 0.84884 0.004380 -0.049412 0.020053
25.82545 10.91836 0.83138 0.012246 -0.026195 -0.015063
27.77598 14.60641 39.56272 -0.012444 -0.046368 -0.022084
27.49177 15.55551 38.58002 -0.002215 0.023032 0.031959
28.38592 15.74549 37.52574 -0.008578 0.000629 -0.015749
29.55228 14.97970 37.44820 0.030153 0.021645 -0.025436
29.83254 14.03864 38.44149 -0.005866 0.014187 -0.014131
28.95165 13.85293 39.50967 0.030797 0.042679 0.008914
19.69254 4.35762 0.81460 0.017335 0.015956 -0.007644
23.62356 9.85990 0.58761 -0.001691 0.002683 0.006073
26.84909 14.47034 0.60279 0.014372 0.023396 0.028209
18.17286 5.79293 39.77146 -0.025373 0.004491 -0.011918
21.60370 3.47018 1.83132 -0.004493 -0.017929 -0.006964
21.68275 10.68714 39.51022 -0.014307 -0.038735 0.008655
25.07012 8.31064 1.64945 -0.019444 -0.016807 0.023014
23.53507 5.79305 1.77311 -0.008890 0.003422 0.010020
19.77884 8.38610 39.52452 0.009728 -0.020623 0.003566
22.82634 12.41199 0.19438 -0.021361 0.007758 0.018837
24.28555 14.41603 0.19609 -0.036931 0.037291 0.010168
27.68864 11.94285 1.06274 0.040537 0.000429 -0.002018
26.27175 9.94731 1.02107 0.002033 -0.002060 0.000434
26.56633 16.12895 38.66033 0.025196 0.012578 -0.034097
28.15928 16.48771 36.75741 0.024544 -0.007670 -0.005953
30.74504 13.44030 38.39206 0.001121 0.035147 -0.005404
29.18821 13.13695 0.29611 -0.000620 0.036783 -0.006631
19.09446 3.53638 0.87791 0.003186 0.009094 -0.008272
30.24619 15.12097 36.61800 0.001252 0.002648 -0.007549
-----------------------------------------------------------------------------------
total drift: 0.047113 -0.025079 0.029571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3572502202 eV
energy without entropy= -292.3692332659 energy(sigma->0) = -292.36124457
d Force = 0.1051936E-02[ 0.644E-03, 0.146E-02] d Energy = 0.1070111E-02-0.182E-04
d Force = 0.2125845E+01[ 0.213E+01, 0.212E+01] d Ewald = 0.2125846E+01-0.988E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001070 1 .order -0.001052 -0.001460 -0.000644
(g-gl).g = 0.457E-02 g.g = 0.470E-02 gl.gl = 0.515E-02
g(Force) = 0.470E-02 g(Stress)= 0.000E+00 ortho = 0.959E-05
gamma = 0.88694
trial = 0.31029
opt step = 0.55547 (harmonic = 0.55547) maximal distance =0.01106577
next E = -292.357487 (d E = -0.00131)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2344586E-03 (-0.3097595E-01)
number of electron 139.9999990 magnetization
augmentation part 5.9270597 magnetization
free energy = -0.292357007629E+03 energy without entropy= -0.292368997449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4915226E-03 (-0.6637236E-03)
number of electron 139.9999990 magnetization
augmentation part 5.9271135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
0.9831
free energy = -0.292357499151E+03 energy without entropy= -0.292369484989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2438147E-04 (-0.1574067E-04)
number of electron 139.9999990 magnetization
augmentation part 5.9269349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
1.0015 2.0174
free energy = -0.292357474770E+03 energy without entropy= -0.292369465451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.3359885E-04 (-0.7682580E-05)
number of electron 139.9999990 magnetization
augmentation part 5.9270029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
2.2186 1.0196 1.0196
free energy = -0.292357508369E+03 energy without entropy= -0.292369508962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5926971E-05 (-0.1635501E-05)
number of electron 139.9999990 magnetization
augmentation part 5.9270029 magnetization
free energy = -0.292357514296E+03 energy without entropy= -0.292369514799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3740 2 -60.4721 3 -60.4568 4 -62.3511 5 -60.3472
6 -60.4624 7 -60.4785 8 -60.3721 9 -62.3967 10 -62.3798
11 -60.4027 12 -59.2048 13 -59.1364 14 -60.4860 15 -59.1621
16 -59.1856 17 -60.3839 18 -58.9924 19 -59.0306 20 -58.9293
21 -59.0451 22 -59.0562 23 -75.6133 24 -75.8995 25 -81.5211
26 -80.9713 27 -80.9420 28 -81.0618 29 -81.0541 30 -43.2092
31 -43.2202 32 -42.3125 33 -42.4292 34 -42.5707 35 -42.2951
36 -42.3236 37 -42.2647 38 -42.2823 39 -42.4961 40 -45.4637
41 -42.2159
E-fermi : -5.7352 XC(G=0): -0.1231 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4581 2.00000
2 -27.3576 2.00000
3 -26.9907 2.00000
4 -26.9669 2.00000
5 -26.8790 2.00000
6 -24.7778 2.00000
7 -24.5388 2.00000
8 -22.8711 2.00000
9 -21.7824 2.00000
10 -21.3882 2.00000
11 -20.7085 2.00000
12 -20.1351 2.00000
13 -19.2635 2.00000
14 -18.9551 2.00000
15 -18.7037 2.00000
16 -18.5035 2.00000
17 -17.6630 2.00000
18 -17.6183 2.00000
19 -16.8298 2.00000
20 -16.0982 2.00000
21 -15.9775 2.00000
22 -15.3703 2.00000
23 -15.2815 2.00000
24 -15.0873 2.00000
25 -14.9626 2.00000
26 -14.4172 2.00000
27 -13.7858 2.00000
28 -13.6487 2.00000
29 -13.3028 2.00000
30 -12.9183 2.00000
31 -12.5273 2.00000
32 -12.3974 2.00000
33 -12.2135 2.00000
34 -11.9877 2.00000
35 -11.9322 2.00000
36 -11.8696 2.00000
37 -11.8213 2.00000
38 -11.5132 2.00000
39 -11.3945 2.00000
40 -11.2136 2.00000
41 -11.1834 2.00000
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47 -10.4828 2.00000
48 -10.3713 2.00000
49 -10.3531 2.00000
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51 -10.1260 2.00000
52 -9.8856 2.00000
53 -9.4646 2.00000
54 -9.1460 2.00000
55 -8.9884 2.00000
56 -8.8467 2.00000
57 -8.5354 2.00000
58 -8.0689 2.00000
59 -7.8616 2.00000
60 -7.7750 2.00000
61 -7.6253 2.00000
62 -7.3975 2.00000
63 -7.2443 2.00000
64 -7.1293 2.00000
65 -6.7603 2.00000
66 -6.7261 2.00000
67 -6.6512 2.00000
68 -6.5427 2.00000
69 -6.2713 2.00100
70 -5.9032 1.99900
71 -4.2910 -0.00000
72 -3.2782 -0.00000
73 -2.9758 -0.00000
74 -1.7219 -0.00000
75 -1.5436 -0.00000
76 -1.3270 -0.00000
77 -1.2877 -0.00000
78 -0.8084 -0.00000
79 -0.5898 -0.00000
80 -0.4475 -0.00000
81 -0.2365 0.00000
82 -0.1792 0.00000
83 -0.1459 0.00000
84 -0.1116 0.00000
85 -0.0458 0.00000
86 -0.0366 0.00000
87 0.0104 0.00000
88 0.0424 0.00000
89 0.0738 0.00000
90 0.0899 0.00000
91 0.1027 0.00000
92 0.1133 0.00000
93 0.1173 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.676 -0.013
0.009 0.012 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.997 -4.285 -0.071 -0.189 -0.567 -0.012 -0.043 -0.127
-4.285 2.195 0.097 0.109 0.374 0.009 0.027 0.081
-0.071 0.097 1.586 -0.154 0.009 0.147 -0.028 -0.010
-0.189 0.109 -0.154 1.275 0.290 -0.028 0.102 0.049
-0.567 0.374 0.009 0.290 1.907 -0.010 0.049 0.198
-0.012 0.009 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10324.48975 11837.31111 67.84095 4783.95951 -3479.18143 747.78425
Hartree 11231.36031 12852.46131 3079.71988 4622.89687 -2608.45993 298.98690
E(xc) -555.23156 -556.18045 -564.55875 -0.47940 -4.04706 2.40253
Local -23054.30890-26228.37016 -4800.85335 -9443.40160 6013.23743 -1003.00910
n-local -261.43840 -259.61277 -246.72440 3.78623 6.68849 -7.72435
augment 27.55386 29.44889 27.18008 1.75413 0.44084 0.14668
Kinetic 2279.84082 2316.89175 2428.66739 31.80592 70.71218 -38.71649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3342673 -6.6504812 -7.3283412 0.3216673 -0.6094739 -0.1295740
in kB -0.1585722 -0.1664883 -0.1834578 0.0080526 -0.0152576 -0.0032438
external PRESSURE = -0.1695061 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.429E+02 0.286E+02 -.109E+03 -.394E+02 -.288E+02 -.257E+01 -.356E+01 0.233E+00 -.275E-03 0.159E-02 -.114E-02
0.122E+03 -.229E+01 0.504E+02 -.122E+03 0.329E+01 -.508E+02 0.302E+00 -.984E+00 0.447E+00 -.167E-02 0.600E-03 -.928E-03
-.423E+02 0.110E+03 -.471E+02 0.433E+02 -.110E+03 0.474E+02 -.104E+01 -.432E-01 -.339E+00 0.231E-04 0.354E-03 -.330E-03
0.538E+01 0.119E+03 -.357E+02 -.278E+01 -.116E+03 0.355E+02 -.257E+01 -.353E+01 0.266E+00 -.149E-03 0.194E-02 -.207E-02
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.245E+01 0.176E+01 -.150E+01 0.131E-02 0.759E-03 0.109E-02
-.527E+02 0.101E+03 -.475E+02 0.529E+02 -.102E+03 0.479E+02 -.263E+00 0.113E+01 -.394E+00 0.865E-03 0.139E-02 0.209E-02
0.116E+03 -.166E+02 0.548E+02 -.117E+03 0.165E+02 -.552E+02 0.118E+01 0.118E+00 0.433E+00 -.309E-04 0.140E-02 0.106E-02
0.207E+03 -.778E+02 0.106E+03 -.209E+03 0.794E+02 -.108E+03 0.250E+01 -.163E+01 0.145E+01 -.195E-02 0.623E-03 -.289E-03
0.969E+02 -.873E+01 0.423E+02 -.990E+02 0.488E+01 -.420E+02 0.205E+01 0.385E+01 -.270E+00 0.432E-03 0.122E-02 0.961E-03
-.367E+02 0.843E+02 -.450E+02 0.337E+02 -.875E+02 0.448E+02 0.295E+01 0.321E+01 0.203E+00 -.781E-03 0.156E-02 0.242E-02
-.187E+02 -.461E+02 -.113E+02 0.226E+02 0.516E+02 0.112E+02 -.390E+01 -.550E+01 0.377E-01 -.147E-03 0.468E-04 0.625E-03
0.160E+03 -.150E+03 0.969E+01 -.162E+03 0.151E+03 -.995E+01 0.254E+01 -.117E+01 0.245E+00 -.815E-03 -.114E-02 0.202E-02
0.136E+03 -.210E+03 0.522E+01 -.136E+03 0.211E+03 -.571E+01 0.738E+00 -.142E+01 0.510E+00 -.501E-03 -.732E-04 0.193E-02
0.163E+01 -.587E+02 -.630E+02 -.540E+01 0.533E+02 0.626E+02 0.376E+01 0.543E+01 0.341E+00 -.161E-02 -.209E-02 0.412E-03
-.195E+03 0.489E+02 -.850E+02 0.197E+03 -.493E+02 0.856E+02 -.136E+01 0.275E+00 -.561E+00 -.125E-02 -.707E-03 -.934E-03
-.169E+03 0.942E+02 -.476E+02 0.171E+03 -.964E+02 0.480E+02 -.191E+01 0.208E+01 -.375E+00 -.922E-03 -.130E-03 -.129E-02
-.825E+02 -.102E+03 0.553E+01 0.868E+02 0.103E+03 -.110E+02 -.434E+01 -.685E+00 0.537E+01 -.103E-02 -.930E-03 0.662E-04
0.744E+02 -.208E+03 0.814E+02 -.756E+02 0.209E+03 -.819E+02 0.122E+01 -.904E+00 0.466E+00 -.139E-02 -.137E-02 -.406E-03
-.206E+02 -.184E+03 0.183E+03 0.208E+02 0.185E+03 -.184E+03 -.179E+00 -.710E+00 0.902E+00 0.468E-03 0.198E-03 -.334E-03
-.176E+03 -.657E+02 0.183E+03 0.177E+03 0.659E+02 -.184E+03 -.671E+00 -.883E-01 0.925E+00 0.191E-02 0.229E-02 0.118E-02
-.239E+03 0.581E+02 0.550E+02 0.240E+03 -.584E+02 -.554E+02 -.994E+00 0.356E+00 0.426E+00 0.112E-02 0.225E-02 0.801E-03
-.189E+03 0.629E+02 -.696E+02 0.190E+03 -.636E+02 0.704E+02 -.853E+00 0.815E+00 -.763E+00 -.646E-03 0.553E-03 0.379E-03
0.211E+03 0.292E+03 -.178E+02 -.212E+03 -.294E+03 0.177E+02 0.139E+01 0.196E+01 0.698E-01 0.157E-03 0.185E-02 -.241E-02
-.267E+02 -.507E+02 -.338E+01 0.279E+02 0.524E+02 0.321E+01 -.112E+01 -.172E+01 0.179E+00 0.334E-03 0.143E-02 0.221E-02
-.268E+02 -.305E+03 -.248E+03 0.212E+02 0.337E+03 0.277E+03 0.554E+01 -.319E+02 -.291E+02 -.635E-03 -.108E-02 -.935E-03
0.472E+03 0.544E+01 0.174E+03 -.523E+03 0.546E+01 -.197E+03 0.505E+02 -.109E+02 0.223E+02 0.100E-02 0.164E-02 -.179E-03
-.154E+03 0.432E+03 -.204E+03 0.182E+03 -.474E+03 0.229E+03 -.280E+02 0.419E+02 -.248E+02 0.247E-02 -.365E-03 -.453E-02
0.340E+03 -.302E+03 0.244E+03 -.369E+03 0.343E+03 -.269E+03 0.291E+02 -.403E+02 0.253E+02 -.278E-03 0.104E-02 -.192E-02
-.394E+03 0.217E+03 -.249E+03 0.442E+03 -.231E+03 0.273E+03 -.480E+02 0.141E+02 -.246E+02 -.676E-02 0.428E-02 0.116E-01
-.683E+02 0.619E+02 -.453E+02 0.727E+02 -.649E+02 0.479E+02 -.439E+01 0.300E+01 -.263E+01 0.115E-03 0.490E-03 -.143E-03
0.823E+02 -.425E+02 0.448E+02 -.867E+02 0.455E+02 -.474E+02 0.436E+01 -.305E+01 0.260E+01 -.157E-03 0.940E-04 0.593E-04
0.792E+02 -.551E+02 0.982E+01 -.851E+02 0.556E+02 -.109E+02 0.587E+01 -.552E+00 0.114E+01 -.505E-04 -.149E-03 0.336E-03
0.528E+02 -.896E+02 0.956E+01 -.551E+02 0.949E+02 -.105E+02 0.223E+01 -.526E+01 0.991E+00 -.996E-04 -.831E-04 0.325E-03
-.890E+02 0.244E+02 -.347E+02 0.947E+02 -.251E+02 0.359E+02 -.566E+01 0.627E+00 -.117E+01 -.368E-03 -.116E-03 -.760E-04
-.742E+02 0.558E+02 -.161E+02 0.767E+02 -.612E+02 0.172E+02 -.241E+01 0.539E+01 -.111E+01 -.126E-03 0.709E-04 -.283E-03
0.579E+02 -.744E+02 0.146E+02 -.627E+02 0.774E+02 -.142E+02 0.488E+01 -.301E+01 -.448E+00 -.267E-03 -.221E-03 0.153E-03
0.720E+01 -.676E+02 0.679E+02 -.837E+01 0.715E+02 -.720E+02 0.119E+01 -.390E+01 0.404E+01 0.110E-03 -.933E-04 0.160E-03
-.866E+02 0.376E+02 0.120E+02 0.914E+02 -.407E+02 -.123E+02 -.479E+01 0.314E+01 0.268E+00 0.212E-03 0.186E-03 0.206E-03
-.612E+02 0.423E+02 -.520E+02 0.625E+02 -.460E+02 0.561E+02 -.130E+01 0.376E+01 -.415E+01 -.202E-03 -.254E-03 0.408E-03
0.743E+02 0.102E+03 -.745E+01 -.787E+02 -.108E+03 0.790E+01 0.439E+01 0.602E+01 -.459E+00 -.128E-03 0.390E-03 -.290E-03
-.629E+02 -.183E+02 0.701E+02 0.666E+02 0.190E+02 -.745E+02 -.367E+01 -.758E+00 0.437E+01 0.886E-04 0.240E-03 0.420E-03
-----------------------------------------------------------------------------------------------
-.425E+01 0.227E+02 0.191E+02 0.341E-12 -.156E-12 -.426E-13 0.430E+01 -.227E+02 -.191E+02 -.116E-01 0.197E-01 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27311 5.57329 0.25197 -0.002030 -0.041867 0.002279
20.45100 6.48855 0.38364 -0.017588 0.015822 -0.008153
21.48965 5.77505 1.00471 0.028165 0.013539 0.005511
21.00886 4.39105 1.29189 0.036981 -0.133323 0.062938
22.72838 6.34462 1.29047 -0.052443 0.070319 -0.023505
22.85066 7.68165 0.91997 -0.004505 0.005453 -0.007582
21.82296 8.39476 0.29497 -0.025109 -0.021345 0.031206
20.58259 7.82464 0.00339 0.110232 0.004810 0.021312
22.30090 9.78615 0.05644 -0.006926 -0.002230 -0.023592
24.00599 8.59505 1.12136 -0.041010 -0.001068 0.006363
24.44504 11.02963 0.59901 -0.031825 -0.013773 -0.006573
23.88866 12.30263 0.39036 -0.012185 0.050551 -0.007983
24.70819 13.42974 0.38536 -0.026465 -0.004415 0.021916
26.08025 13.31185 0.60548 -0.012501 -0.037359 -0.034769
26.62852 12.05301 0.84799 0.025236 -0.051840 0.023232
25.82513 10.91826 0.83047 0.028486 -0.060811 -0.006347
27.77593 14.60633 39.56230 0.000129 -0.033782 -0.059234
27.49109 15.55490 38.57873 0.009232 0.021962 0.024075
28.38587 15.74592 37.52452 -0.012917 -0.006809 0.000229
29.55345 14.98141 37.44798 0.006020 0.030447 -0.010655
29.83320 14.04017 38.44111 0.006500 0.012658 -0.022583
28.95197 13.85366 39.50853 0.031999 0.029249 0.025077
19.69280 4.35734 0.81418 0.010103 0.026094 -0.014608
23.62326 9.85990 0.58837 -0.000918 -0.003045 0.008578
26.84997 14.46995 0.60180 -0.004705 0.016131 0.050873
18.17305 5.79331 39.77155 -0.033760 0.008321 -0.016513
21.60439 3.46903 1.83032 -0.037378 0.041191 -0.039105
21.68271 10.68671 39.50905 0.000393 -0.054472 0.021485
25.06846 8.31182 1.65434 -0.017973 -0.013462 0.020224
23.53506 5.79265 1.77392 0.000307 -0.005841 0.017533
19.77905 8.38614 39.52459 -0.008145 -0.016596 -0.004800
22.82590 12.41085 0.19602 -0.019156 0.011830 0.019444
24.28487 14.41631 0.19812 -0.032100 0.033550 0.009813
27.68858 11.94187 1.06186 0.037336 0.000791 -0.004733
26.27084 9.94631 1.01972 0.001750 0.014701 -0.001309
26.56481 16.12730 38.65821 0.028727 0.011500 -0.033578
28.15901 16.48800 36.75602 0.024474 -0.008960 -0.003304
30.74633 13.44248 38.39158 -0.003566 0.037068 -0.001876
29.18869 13.13713 0.29475 -0.001439 0.041367 -0.010706
19.09458 3.53604 0.87686 0.007992 0.011934 -0.007166
30.24858 15.12488 36.61989 0.010583 0.001711 -0.023411
-----------------------------------------------------------------------------------
total drift: 0.041044 -0.029032 0.028874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3575142956 eV
energy without entropy= -292.3695147992 energy(sigma->0) = -292.36151446
d Force = 0.2559330E-03[ 0.277E-05, 0.509E-03] d Energy = 0.2640755E-03-0.814E-05
d Force = 0.1692210E+01[ 0.170E+01, 0.169E+01] d Ewald = 0.1692211E+01-0.518E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2926987E-03 (-0.5049327E-01)
number of electron 139.9999980 magnetization
augmentation part 5.9269119 magnetization
free energy = -0.292357801067E+03 energy without entropy= -0.292369796649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8114290E-03 (-0.1078697E-02)
number of electron 139.9999980 magnetization
augmentation part 5.9269543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
0.9627
free energy = -0.292358612496E+03 energy without entropy= -0.292370603094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3532735E-04 (-0.2322990E-04)
number of electron 139.9999980 magnetization
augmentation part 5.9267753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
0.9914 2.0495
free energy = -0.292358577169E+03 energy without entropy= -0.292370577447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6228686E-04 (-0.1352525E-04)
number of electron 139.9999980 magnetization
augmentation part 5.9269428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
2.2003 0.9865 0.9865
free energy = -0.292358639456E+03 energy without entropy= -0.292370653264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6818990E-05 (-0.2955391E-05)
number of electron 139.9999980 magnetization
augmentation part 5.9269428 magnetization
free energy = -0.292358646275E+03 energy without entropy= -0.292370657502E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3724 2 -60.4707 3 -60.4550 4 -62.3530 5 -60.3462
6 -60.4615 7 -60.4768 8 -60.3706 9 -62.3992 10 -62.3804
11 -60.4039 12 -59.2075 13 -59.1408 14 -60.4887 15 -59.1654
16 -59.1873 17 -60.3829 18 -58.9918 19 -59.0301 20 -58.9278
21 -59.0436 22 -59.0546 23 -75.6105 24 -75.9019 25 -81.5204
26 -80.9680 27 -80.9522 28 -81.0671 29 -81.0527 30 -43.2031
31 -43.2157 32 -42.3143 33 -42.4262 34 -42.5709 35 -42.3005
36 -42.3246 37 -42.2639 38 -42.2815 39 -42.4970 40 -45.4569
41 -42.2205
E-fermi : -5.7360 XC(G=0): -0.1230 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4595 2.00000
2 -27.3618 2.00000
3 -26.9927 2.00000
4 -26.9628 2.00000
5 -26.8882 2.00000
6 -24.7804 2.00000
7 -24.5391 2.00000
8 -22.8706 2.00000
9 -21.7805 2.00000
10 -21.3854 2.00000
11 -20.7060 2.00000
12 -20.1356 2.00000
13 -19.2620 2.00000
14 -18.9554 2.00000
15 -18.7012 2.00000
16 -18.5023 2.00000
17 -17.6640 2.00000
18 -17.6165 2.00000
19 -16.8317 2.00000
20 -16.0976 2.00000
21 -15.9779 2.00000
22 -15.3701 2.00000
23 -15.2766 2.00000
24 -15.0877 2.00000
25 -14.9614 2.00000
26 -14.4155 2.00000
27 -13.7851 2.00000
28 -13.6464 2.00000
29 -13.3008 2.00000
30 -12.9171 2.00000
31 -12.5279 2.00000
32 -12.3987 2.00000
33 -12.2139 2.00000
34 -11.9856 2.00000
35 -11.9294 2.00000
36 -11.8699 2.00000
37 -11.8202 2.00000
38 -11.5137 2.00000
39 -11.3955 2.00000
40 -11.2128 2.00000
41 -11.1846 2.00000
42 -11.0545 2.00000
43 -10.9707 2.00000
44 -10.8002 2.00000
45 -10.6871 2.00000
46 -10.5579 2.00000
47 -10.4843 2.00000
48 -10.3751 2.00000
49 -10.3541 2.00000
50 -10.1964 2.00000
51 -10.1266 2.00000
52 -9.8831 2.00000
53 -9.4653 2.00000
54 -9.1453 2.00000
55 -8.9848 2.00000
56 -8.8485 2.00000
57 -8.5357 2.00000
58 -8.0706 2.00000
59 -7.8629 2.00000
60 -7.7763 2.00000
61 -7.6236 2.00000
62 -7.3994 2.00000
63 -7.2461 2.00000
64 -7.1293 2.00000
65 -6.7629 2.00000
66 -6.7265 2.00000
67 -6.6526 2.00000
68 -6.5408 2.00000
69 -6.2709 2.00103
70 -5.9040 1.99897
71 -4.2908 -0.00000
72 -3.2755 -0.00000
73 -2.9749 -0.00000
74 -1.7228 -0.00000
75 -1.5465 -0.00000
76 -1.3282 -0.00000
77 -1.2871 -0.00000
78 -0.8092 -0.00000
79 -0.5898 -0.00000
80 -0.4473 -0.00000
81 -0.2367 0.00000
82 -0.1768 0.00000
83 -0.1458 0.00000
84 -0.1127 0.00000
85 -0.0473 0.00000
86 -0.0382 0.00000
87 0.0105 0.00000
88 0.0423 0.00000
89 0.0739 0.00000
90 0.0897 0.00000
91 0.1028 0.00000
92 0.1135 0.00000
93 0.1177 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.676 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.994 -4.283 -0.070 -0.187 -0.563 -0.012 -0.043 -0.126
-4.283 2.193 0.096 0.108 0.372 0.009 0.027 0.081
-0.070 0.096 1.587 -0.154 0.009 0.147 -0.028 -0.010
-0.187 0.108 -0.154 1.274 0.289 -0.028 0.102 0.049
-0.563 0.372 0.009 0.289 1.906 -0.010 0.049 0.198
-0.012 0.009 0.147 -0.028 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10321.86166 11835.10005 70.72133 4784.90114 -3480.38273 749.60578
Hartree 11229.19640 12850.54328 3081.85264 4623.55118 -2609.33985 300.37434
E(xc) -555.22335 -556.17405 -564.54759 -0.47751 -4.04840 2.40495
Local -23049.59449-26224.23653 -4805.79602 -9444.96759 6015.25948 -1006.18484
n-local -261.41705 -259.60510 -246.71843 3.79409 6.68978 -7.73132
augment 27.55650 29.45012 27.17922 1.75491 0.44206 0.14501
Kinetic 2279.77514 2316.88544 2428.56973 31.77514 70.75129 -38.76721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4453351 -6.6369286 -7.3392637 0.3313574 -0.6283824 -0.1532956
in kB -0.1613527 -0.1661490 -0.1837313 0.0082952 -0.0157309 -0.0038376
external PRESSURE = -0.1704110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.431E+02 0.287E+02 -.109E+03 -.396E+02 -.289E+02 -.257E+01 -.356E+01 0.237E+00 0.148E-02 -.204E-04 -.157E-03
0.122E+03 -.222E+01 0.503E+02 -.122E+03 0.321E+01 -.507E+02 0.318E+00 -.990E+00 0.447E+00 0.550E-04 -.277E-03 -.192E-04
-.422E+02 0.110E+03 -.469E+02 0.433E+02 -.110E+03 0.472E+02 -.104E+01 -.270E-01 -.335E+00 0.579E-03 -.129E-02 0.597E-03
0.564E+01 0.119E+03 -.354E+02 -.310E+01 -.116E+03 0.352E+02 -.256E+01 -.352E+01 0.259E+00 0.188E-02 -.136E-02 -.484E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.243E+01 0.174E+01 -.150E+01 -.686E-03 0.426E-03 0.125E-02
-.527E+02 0.101E+03 -.476E+02 0.530E+02 -.102E+03 0.479E+02 -.267E+00 0.114E+01 -.387E+00 -.128E-02 0.643E-03 0.273E-02
0.115E+03 -.168E+02 0.547E+02 -.117E+03 0.167E+02 -.551E+02 0.118E+01 0.119E+00 0.426E+00 -.256E-03 0.265E-04 0.213E-02
0.206E+03 -.778E+02 0.106E+03 -.209E+03 0.794E+02 -.108E+03 0.249E+01 -.161E+01 0.145E+01 0.735E-03 -.152E-03 0.106E-02
0.967E+02 -.861E+01 0.422E+02 -.988E+02 0.471E+01 -.420E+02 0.204E+01 0.385E+01 -.272E+00 -.226E-03 0.108E-02 0.102E-02
-.367E+02 0.842E+02 -.453E+02 0.337E+02 -.874E+02 0.451E+02 0.295E+01 0.321E+01 0.202E+00 -.190E-02 0.146E-02 0.371E-02
-.189E+02 -.463E+02 -.111E+02 0.227E+02 0.518E+02 0.111E+02 -.389E+01 -.549E+01 0.354E-01 -.110E-02 -.127E-02 0.627E-03
0.160E+03 -.150E+03 0.959E+01 -.162E+03 0.151E+03 -.984E+01 0.254E+01 -.117E+01 0.247E+00 -.290E-02 0.213E-05 0.199E-02
0.135E+03 -.210E+03 0.486E+01 -.136E+03 0.211E+03 -.534E+01 0.734E+00 -.144E+01 0.494E+00 -.198E-02 0.770E-03 0.197E-02
0.145E+01 -.587E+02 -.626E+02 -.522E+01 0.533E+02 0.622E+02 0.374E+01 0.544E+01 0.355E+00 -.167E-02 -.210E-02 0.715E-04
-.196E+03 0.489E+02 -.849E+02 0.197E+03 -.492E+02 0.855E+02 -.136E+01 0.287E+00 -.576E+00 0.318E-03 -.182E-02 -.112E-02
-.169E+03 0.942E+02 -.471E+02 0.171E+03 -.964E+02 0.475E+02 -.192E+01 0.208E+01 -.367E+00 0.671E-03 -.181E-02 -.139E-02
-.823E+02 -.102E+03 0.583E+01 0.866E+02 0.103E+03 -.113E+02 -.433E+01 -.666E+00 0.537E+01 0.463E-04 -.645E-03 -.151E-02
0.745E+02 -.208E+03 0.815E+02 -.757E+02 0.208E+03 -.819E+02 0.122E+01 -.911E+00 0.443E+00 -.114E-02 -.128E-02 -.129E-02
-.203E+02 -.184E+03 0.183E+03 0.205E+02 0.185E+03 -.184E+03 -.169E+00 -.706E+00 0.909E+00 0.875E-03 0.279E-03 -.680E-03
-.176E+03 -.660E+02 0.183E+03 0.177E+03 0.661E+02 -.184E+03 -.682E+00 -.924E-01 0.930E+00 0.243E-02 0.304E-02 0.146E-02
-.239E+03 0.580E+02 0.549E+02 0.240E+03 -.584E+02 -.554E+02 -.986E+00 0.360E+00 0.429E+00 0.201E-02 0.312E-02 0.628E-03
-.189E+03 0.628E+02 -.696E+02 0.190E+03 -.635E+02 0.704E+02 -.861E+00 0.799E+00 -.772E+00 0.123E-03 0.954E-03 0.217E-03
0.211E+03 0.292E+03 -.177E+02 -.212E+03 -.293E+03 0.177E+02 0.137E+01 0.193E+01 0.560E-01 0.328E-02 -.407E-04 -.125E-02
-.266E+02 -.506E+02 -.330E+01 0.277E+02 0.523E+02 0.311E+01 -.112E+01 -.171E+01 0.192E+00 -.887E-03 0.976E-03 0.297E-02
-.268E+02 -.305E+03 -.248E+03 0.212E+02 0.336E+03 0.277E+03 0.554E+01 -.318E+02 -.291E+02 0.629E-03 0.816E-04 -.716E-03
0.472E+03 0.538E+01 0.174E+03 -.523E+03 0.554E+01 -.196E+03 0.505E+02 -.109E+02 0.223E+02 0.664E-03 0.953E-03 -.911E-04
-.155E+03 0.433E+03 -.204E+03 0.183E+03 -.475E+03 0.229E+03 -.281E+02 0.419E+02 -.248E+02 0.633E-03 0.193E-02 -.775E-02
0.340E+03 -.302E+03 0.245E+03 -.369E+03 0.342E+03 -.270E+03 0.291E+02 -.403E+02 0.254E+02 0.701E-04 0.111E-03 -.226E-02
-.394E+03 0.216E+03 -.250E+03 0.441E+03 -.230E+03 0.275E+03 -.479E+02 0.140E+02 -.247E+02 -.851E-02 0.546E-02 0.175E-01
-.683E+02 0.618E+02 -.452E+02 0.726E+02 -.648E+02 0.479E+02 -.438E+01 0.299E+01 -.262E+01 -.222E-03 -.329E-04 -.139E-04
0.823E+02 -.425E+02 0.448E+02 -.866E+02 0.455E+02 -.474E+02 0.435E+01 -.305E+01 0.260E+01 0.863E-04 0.181E-03 0.129E-03
0.792E+02 -.550E+02 0.970E+01 -.851E+02 0.556E+02 -.108E+02 0.587E+01 -.544E+00 0.114E+01 -.498E-03 0.128E-04 0.268E-03
0.528E+02 -.895E+02 0.941E+01 -.551E+02 0.948E+02 -.104E+02 0.223E+01 -.525E+01 0.982E+00 -.447E-03 0.190E-03 0.229E-03
-.890E+02 0.244E+02 -.347E+02 0.947E+02 -.251E+02 0.358E+02 -.565E+01 0.625E+00 -.117E+01 -.600E-05 -.265E-03 -.972E-04
-.742E+02 0.559E+02 -.160E+02 0.766E+02 -.613E+02 0.171E+02 -.241E+01 0.540E+01 -.111E+01 0.891E-04 0.181E-04 -.317E-03
0.580E+02 -.743E+02 0.147E+02 -.628E+02 0.773E+02 -.143E+02 0.489E+01 -.300E+01 -.437E+00 -.197E-03 -.206E-03 0.754E-05
0.721E+01 -.675E+02 0.679E+02 -.838E+01 0.714E+02 -.720E+02 0.119E+01 -.390E+01 0.404E+01 0.186E-03 -.194E-03 0.238E-03
-.866E+02 0.376E+02 0.120E+02 0.914E+02 -.407E+02 -.123E+02 -.480E+01 0.313E+01 0.268E+00 0.237E-03 0.289E-03 0.228E-03
-.612E+02 0.423E+02 -.519E+02 0.625E+02 -.461E+02 0.561E+02 -.130E+01 0.377E+01 -.415E+01 -.434E-04 -.299E-03 0.418E-03
0.743E+02 0.102E+03 -.737E+01 -.786E+02 -.108E+03 0.782E+01 0.438E+01 0.602E+01 -.454E+00 0.392E-03 0.184E-04 0.509E-05
-.630E+02 -.185E+02 0.700E+02 0.667E+02 0.192E+02 -.744E+02 -.368E+01 -.772E+00 0.436E+01 0.549E-04 0.265E-03 0.570E-03
-----------------------------------------------------------------------------------------------
-.426E+01 0.226E+02 0.192E+02 -.995E-13 0.362E-12 0.128E-12 0.430E+01 -.226E+02 -.192E+02 -.641E-02 0.923E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27332 5.57331 0.25165 -0.027401 -0.045072 -0.004243
20.45052 6.48812 0.38351 0.016369 -0.004659 0.007695
21.48983 5.77427 1.00466 0.013460 0.020822 0.002381
21.00964 4.38935 1.29158 -0.013455 -0.028569 0.006512
22.72788 6.34448 1.29147 -0.032058 0.042405 -0.011066
22.85020 7.68136 0.92161 -0.008361 0.029887 -0.009333
21.82250 8.39409 0.29607 -0.005642 -0.003581 0.028008
20.58269 7.82370 0.00359 0.090781 0.032936 0.010644
22.30074 9.78610 0.05638 -0.003838 -0.049839 -0.004291
24.00459 8.59574 1.12478 -0.021670 -0.014658 0.010836
24.44464 11.02884 0.59928 -0.018941 0.022128 -0.009537
23.88824 12.30252 0.39142 0.001860 0.041862 0.000556
24.70799 13.43002 0.38680 -0.027907 -0.013212 0.013476
26.08085 13.31085 0.60469 -0.029519 -0.013052 -0.025692
26.62866 12.05169 0.84727 0.036364 -0.035032 0.013453
25.82513 10.91734 0.82926 0.007014 -0.059315 -0.005744
27.77586 14.60577 39.56100 0.000612 -0.010633 -0.063869
27.49039 15.55444 38.57748 0.026995 0.014283 -0.003091
28.38563 15.74635 37.52303 -0.009833 -0.011737 0.019722
29.55498 14.98392 37.44757 -0.019988 0.034338 0.006022
29.83411 14.04222 38.44033 0.013382 0.017039 -0.021033
28.95280 13.85495 39.50747 0.030133 0.019794 0.017050
19.69325 4.35735 0.81346 -0.007822 -0.005493 -0.011082
23.62287 9.85985 0.58940 -0.012454 -0.012114 0.006745
26.85100 14.46968 0.60125 -0.020859 -0.014986 0.051126
18.17282 5.79390 39.77144 -0.009473 -0.000898 -0.005279
21.60473 3.46817 1.82857 0.006723 -0.036820 0.005261
21.68266 10.68545 39.50789 -0.006672 -0.030251 0.010225
25.06616 8.31310 1.66061 -0.037686 -0.003152 0.008233
23.53505 5.79207 1.77515 -0.016543 0.006060 0.008785
19.77921 8.38597 39.52462 0.001139 -0.025317 0.000048
22.82510 12.40960 0.19829 -0.017564 0.019589 0.019422
24.28360 14.41710 0.20075 -0.017670 0.014107 0.013352
27.68902 11.94068 1.06071 0.031841 -0.000509 -0.006849
26.26973 9.94528 1.01804 0.012671 0.002164 0.002006
26.56333 16.12543 38.65516 0.023262 0.014668 -0.028257
28.15901 16.48823 36.75427 0.020399 -0.007591 -0.001068
30.74786 13.44565 38.39097 -0.000801 0.034073 0.000672
29.18926 13.13790 0.29293 0.002518 0.036301 -0.002874
19.09483 3.53578 0.87547 0.012702 0.022326 -0.008695
30.25166 15.12971 36.62190 0.017934 0.001708 -0.040228
-----------------------------------------------------------------------------------
total drift: 0.043327 -0.030617 0.029655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3586462748 eV
energy without entropy= -292.3706575016 energy(sigma->0) = -292.36265002
d Force = 0.1108038E-02[ 0.806E-03, 0.141E-02] d Energy = 0.1131979E-02-0.239E-04
d Force = 0.1958728E+01[ 0.197E+01, 0.195E+01] d Ewald = 0.1958729E+01-0.154E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001132 1 .order -0.001108 -0.001410 -0.000806
(g-gl).g = 0.512E-02 g.g = 0.508E-02 gl.gl = 0.470E-02
g(Force) = 0.508E-02 g(Stress)= 0.000E+00 ortho = 0.113E-04
gamma = 1.08954
trial = 0.27664
opt step = 0.64659 (harmonic = 0.64659) maximal distance =0.01466516
next E = -292.359162 (d E = -0.00165)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.9487723E-03 (-0.9028520E-01)
number of electron 139.9999969 magnetization
augmentation part 5.9266991 magnetization
free energy = -0.292357690684E+03 energy without entropy= -0.292369694071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1438984E-02 (-0.1932016E-02)
number of electron 139.9999969 magnetization
augmentation part 5.9267922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
0.9601
free energy = -0.292359129667E+03 energy without entropy= -0.292371125889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6807126E-04 (-0.4157423E-04)
number of electron 139.9999969 magnetization
augmentation part 5.9265241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
0.9914 2.0498
free energy = -0.292359061596E+03 energy without entropy= -0.292371070796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1132941E-03 (-0.2444277E-04)
number of electron 139.9999969 magnetization
augmentation part 5.9267474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
2.2002 0.9883 0.9883
free energy = -0.292359174890E+03 energy without entropy= -0.292371202483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1061500E-04 (-0.5396130E-05)
number of electron 139.9999969 magnetization
augmentation part 5.9266710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
2.3267 0.8129 1.2426 1.2426
free energy = -0.292359185505E+03 energy without entropy= -0.292371209319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.4836213E-05 (-0.6369242E-06)
number of electron 139.9999969 magnetization
augmentation part 5.9266710 magnetization
free energy = -0.292359190341E+03 energy without entropy= -0.292371212010E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3704 2 -60.4690 3 -60.4528 4 -62.3571 5 -60.3454
6 -60.4611 7 -60.4752 8 -60.3685 9 -62.4020 10 -62.3812
11 -60.4040 12 -59.2101 13 -59.1456 14 -60.4911 15 -59.1687
16 -59.1888 17 -60.3813 18 -58.9912 19 -59.0301 20 -58.9263
21 -59.0416 22 -59.0519 23 -75.6071 24 -75.9051 25 -81.5168
26 -80.9642 27 -80.9666 28 -81.0736 29 -81.0513 30 -43.1946
31 -43.2089 32 -42.3166 33 -42.4220 34 -42.5708 35 -42.3075
36 -42.3256 37 -42.2627 38 -42.2802 39 -42.4979 40 -45.4480
41 -42.2265
E-fermi : -5.7364 XC(G=0): -0.1239 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4614 2.00000
2 -27.3693 2.00000
3 -26.9950 2.00000
4 -26.9558 2.00000
5 -26.9001 2.00000
6 -24.7837 2.00000
7 -24.5397 2.00000
8 -22.8700 2.00000
9 -21.7773 2.00000
10 -21.3816 2.00000
11 -20.7026 2.00000
12 -20.1364 2.00000
13 -19.2596 2.00000
14 -18.9553 2.00000
15 -18.6976 2.00000
16 -18.5006 2.00000
17 -17.6656 2.00000
18 -17.6135 2.00000
19 -16.8342 2.00000
20 -16.0964 2.00000
21 -15.9782 2.00000
22 -15.3696 2.00000
23 -15.2701 2.00000
24 -15.0878 2.00000
25 -14.9596 2.00000
26 -14.4129 2.00000
27 -13.7840 2.00000
28 -13.6430 2.00000
29 -13.2979 2.00000
30 -12.9155 2.00000
31 -12.5285 2.00000
32 -12.4001 2.00000
33 -12.2148 2.00000
34 -11.9823 2.00000
35 -11.9254 2.00000
36 -11.8704 2.00000
37 -11.8188 2.00000
38 -11.5145 2.00000
39 -11.3964 2.00000
40 -11.2115 2.00000
41 -11.1867 2.00000
42 -11.0573 2.00000
43 -10.9699 2.00000
44 -10.8008 2.00000
45 -10.6911 2.00000
46 -10.5584 2.00000
47 -10.4862 2.00000
48 -10.3811 2.00000
49 -10.3550 2.00000
50 -10.1969 2.00000
51 -10.1270 2.00000
52 -9.8796 2.00000
53 -9.4659 2.00000
54 -9.1439 2.00000
55 -8.9797 2.00000
56 -8.8506 2.00000
57 -8.5359 2.00000
58 -8.0723 2.00000
59 -7.8649 2.00000
60 -7.7781 2.00000
61 -7.6214 2.00000
62 -7.4023 2.00000
63 -7.2485 2.00000
64 -7.1282 2.00000
65 -6.7665 2.00000
66 -6.7269 2.00000
67 -6.6542 2.00000
68 -6.5381 2.00000
69 -6.2701 2.00105
70 -5.9043 1.99895
71 -4.2906 -0.00000
72 -3.2718 -0.00000
73 -2.9737 -0.00000
74 -1.7235 -0.00000
75 -1.5499 -0.00000
76 -1.3296 -0.00000
77 -1.2862 -0.00000
78 -0.8095 -0.00000
79 -0.5896 -0.00000
80 -0.4474 -0.00000
81 -0.2367 0.00000
82 -0.1740 0.00000
83 -0.1452 0.00000
84 -0.1140 0.00000
85 -0.0485 0.00000
86 -0.0382 0.00000
87 0.0096 0.00000
88 0.0424 0.00000
89 0.0731 0.00000
90 0.0898 0.00000
91 0.1017 0.00000
92 0.1128 0.00000
93 0.1167 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.001 -0.003 8.952 0.010 0.004 -19.676 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.990 -4.280 -0.069 -0.185 -0.558 -0.012 -0.042 -0.126
-4.280 2.192 0.096 0.106 0.369 0.009 0.027 0.080
-0.069 0.096 1.587 -0.154 0.009 0.148 -0.028 -0.010
-0.185 0.106 -0.154 1.274 0.289 -0.028 0.102 0.049
-0.558 0.369 0.009 0.289 1.906 -0.010 0.049 0.197
-0.012 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10318.30870 11832.11929 74.60448 4786.16100 -3481.95713 752.02505
Hartree 11226.26058 12847.94825 3084.72245 4624.41182 -2610.50406 302.22296
E(xc) -555.21216 -556.16518 -564.53231 -0.47503 -4.05013 2.40810
Local -23043.21563-26218.65585 -4812.45865 -9447.04489 6017.92193 -1010.41236
n-local -261.37815 -259.58638 -246.71267 3.80090 6.69684 -7.73956
augment 27.55894 29.45083 27.17703 1.75607 0.44367 0.14274
Kinetic 2279.68269 2316.87281 2428.43296 31.73520 70.80348 -38.83621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5951746 -6.6163751 -7.3668479 0.3450722 -0.6454057 -0.1892707
in kB -0.1651037 -0.1656345 -0.1844218 0.0086385 -0.0161571 -0.0047382
external PRESSURE = -0.1717200 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.432E+02 0.288E+02 -.110E+03 -.397E+02 -.291E+02 -.256E+01 -.356E+01 0.243E+00 0.229E-02 -.333E-03 0.454E-03
0.121E+03 -.213E+01 0.502E+02 -.122E+03 0.309E+01 -.506E+02 0.340E+00 -.999E+00 0.448E+00 0.272E-03 0.160E-03 -.491E-04
-.422E+02 0.111E+03 -.467E+02 0.432E+02 -.111E+03 0.470E+02 -.103E+01 -.549E-02 -.330E+00 0.739E-03 -.778E-03 0.443E-03
0.600E+01 0.119E+03 -.351E+02 -.353E+01 -.115E+03 0.348E+02 -.256E+01 -.350E+01 0.250E+00 0.212E-02 -.262E-02 0.806E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.105E+03 -.241E+01 0.173E+01 -.150E+01 -.518E-03 -.656E-03 0.771E-03
-.529E+02 0.101E+03 -.476E+02 0.531E+02 -.102E+03 0.480E+02 -.273E+00 0.116E+01 -.379E+00 -.105E-02 -.510E-05 0.125E-02
0.115E+03 -.170E+02 0.545E+02 -.117E+03 0.169E+02 -.549E+02 0.119E+01 0.123E+00 0.417E+00 -.807E-03 0.209E-03 0.965E-03
0.206E+03 -.779E+02 0.106E+03 -.209E+03 0.795E+02 -.108E+03 0.248E+01 -.159E+01 0.146E+01 0.600E-03 -.181E-03 0.768E-03
0.965E+02 -.845E+01 0.422E+02 -.985E+02 0.449E+01 -.419E+02 0.203E+01 0.384E+01 -.273E+00 -.111E-02 0.219E-02 -.121E-03
-.367E+02 0.841E+02 -.457E+02 0.337E+02 -.873E+02 0.455E+02 0.295E+01 0.321E+01 0.200E+00 -.154E-02 0.983E-03 0.119E-02
-.190E+02 -.466E+02 -.110E+02 0.229E+02 0.521E+02 0.109E+02 -.389E+01 -.548E+01 0.310E-01 -.886E-03 -.275E-03 0.550E-04
0.160E+03 -.150E+03 0.945E+01 -.162E+03 0.151E+03 -.969E+01 0.253E+01 -.119E+01 0.248E+00 -.206E-02 -.340E-03 0.128E-02
0.135E+03 -.210E+03 0.439E+01 -.136E+03 0.211E+03 -.486E+01 0.727E+00 -.145E+01 0.471E+00 -.138E-02 0.355E-03 0.150E-02
0.122E+01 -.587E+02 -.622E+02 -.499E+01 0.533E+02 0.618E+02 0.372E+01 0.545E+01 0.375E+00 0.297E-03 0.117E-02 0.394E-03
-.196E+03 0.489E+02 -.847E+02 0.197E+03 -.492E+02 0.853E+02 -.135E+01 0.304E+00 -.596E+00 -.324E-04 -.890E-03 -.848E-03
-.169E+03 0.943E+02 -.465E+02 0.171E+03 -.964E+02 0.468E+02 -.192E+01 0.208E+01 -.354E+00 -.123E-03 -.958E-03 -.135E-02
-.820E+02 -.102E+03 0.622E+01 0.863E+02 0.102E+03 -.117E+02 -.431E+01 -.642E+00 0.537E+01 -.164E-02 -.124E-02 0.216E-02
0.746E+02 -.207E+03 0.816E+02 -.757E+02 0.208E+03 -.821E+02 0.122E+01 -.921E+00 0.411E+00 -.163E-02 -.114E-02 0.389E-03
-.200E+02 -.184E+03 0.183E+03 0.202E+02 0.184E+03 -.184E+03 -.155E+00 -.700E+00 0.917E+00 0.162E-03 0.420E-03 -.513E-03
-.176E+03 -.664E+02 0.183E+03 0.177E+03 0.665E+02 -.184E+03 -.699E+00 -.962E-01 0.939E+00 0.235E-02 0.138E-02 0.912E-03
-.239E+03 0.579E+02 0.549E+02 0.240E+03 -.583E+02 -.553E+02 -.973E+00 0.366E+00 0.431E+00 0.121E-02 0.983E-03 0.145E-02
-.189E+03 0.626E+02 -.696E+02 0.190E+03 -.634E+02 0.704E+02 -.870E+00 0.777E+00 -.786E+00 -.116E-03 0.930E-04 0.745E-03
0.211E+03 0.291E+03 -.176E+02 -.212E+03 -.293E+03 0.176E+02 0.133E+01 0.190E+01 0.379E-01 0.185E-02 -.982E-03 -.615E-03
-.265E+02 -.504E+02 -.318E+01 0.276E+02 0.521E+02 0.298E+01 -.111E+01 -.169E+01 0.210E+00 -.783E-03 0.190E-02 0.976E-03
-.268E+02 -.304E+03 -.248E+03 0.212E+02 0.336E+03 0.278E+03 0.555E+01 -.318E+02 -.292E+02 0.269E-03 0.730E-03 0.198E-02
0.472E+03 0.529E+01 0.174E+03 -.523E+03 0.565E+01 -.196E+03 0.505E+02 -.110E+02 0.223E+02 0.205E-02 0.201E-03 0.500E-03
-.155E+03 0.433E+03 -.204E+03 0.183E+03 -.475E+03 0.229E+03 -.282E+02 0.420E+02 -.249E+02 0.235E-02 -.250E-02 -.216E-02
0.340E+03 -.302E+03 0.245E+03 -.369E+03 0.342E+03 -.271E+03 0.292E+02 -.403E+02 0.255E+02 -.298E-03 0.534E-03 -.110E-02
-.393E+03 0.216E+03 -.252E+03 0.440E+03 -.230E+03 0.276E+03 -.478E+02 0.140E+02 -.249E+02 -.404E-02 0.263E-02 0.872E-02
-.682E+02 0.618E+02 -.452E+02 0.726E+02 -.648E+02 0.478E+02 -.437E+01 0.299E+01 -.262E+01 -.112E-03 -.352E-03 0.309E-04
0.822E+02 -.425E+02 0.448E+02 -.866E+02 0.455E+02 -.473E+02 0.434E+01 -.305E+01 0.259E+01 0.253E-03 0.137E-03 0.175E-03
0.792E+02 -.550E+02 0.954E+01 -.851E+02 0.556E+02 -.107E+02 0.587E+01 -.534E+00 0.113E+01 -.400E-03 -.661E-04 0.201E-03
0.528E+02 -.895E+02 0.922E+01 -.550E+02 0.947E+02 -.102E+02 0.223E+01 -.523E+01 0.970E+00 -.332E-03 0.110E-03 0.244E-03
-.890E+02 0.244E+02 -.346E+02 0.947E+02 -.251E+02 0.357E+02 -.565E+01 0.623E+00 -.117E+01 -.587E-04 -.144E-03 -.124E-03
-.742E+02 0.561E+02 -.158E+02 0.766E+02 -.615E+02 0.169E+02 -.241E+01 0.541E+01 -.111E+01 0.351E-04 0.102E-04 -.377E-03
0.581E+02 -.741E+02 0.149E+02 -.630E+02 0.771E+02 -.145E+02 0.490E+01 -.299E+01 -.423E+00 -.345E-03 -.171E-03 0.157E-03
0.723E+01 -.675E+02 0.679E+02 -.840E+01 0.714E+02 -.720E+02 0.119E+01 -.390E+01 0.404E+01 0.405E-04 0.118E-03 -.987E-04
-.866E+02 0.375E+02 0.120E+02 0.915E+02 -.406E+02 -.123E+02 -.480E+01 0.312E+01 0.268E+00 0.211E-03 0.120E-03 0.215E-03
-.611E+02 0.424E+02 -.519E+02 0.624E+02 -.462E+02 0.560E+02 -.130E+01 0.378E+01 -.415E+01 -.119E-03 -.926E-04 0.144E-03
0.743E+02 0.102E+03 -.728E+01 -.786E+02 -.108E+03 0.771E+01 0.438E+01 0.601E+01 -.447E+00 0.429E-03 -.167E-03 0.114E-03
-.632E+02 -.187E+02 0.698E+02 0.669E+02 0.195E+02 -.742E+02 -.370E+01 -.791E+00 0.435E+01 0.353E-03 0.242E-03 0.168E-03
-----------------------------------------------------------------------------------------------
-.426E+01 0.224E+02 0.194E+02 0.142E-13 -.341E-12 0.114E-12 0.431E+01 -.225E+02 -.194E+02 -.151E-02 0.793E-03 0.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27361 5.57335 0.25123 -0.061852 -0.048898 -0.013261
20.44988 6.48755 0.38334 0.063080 -0.033507 0.028585
21.49007 5.77322 1.00459 -0.005664 0.031137 -0.001598
21.01068 4.38707 1.29116 -0.083735 0.111735 -0.069097
22.72720 6.34431 1.29281 -0.005169 0.005764 0.005972
22.84958 7.68098 0.92381 -0.014435 0.061839 -0.013008
21.82189 8.39319 0.29754 0.022653 0.021482 0.022978
20.58283 7.82243 0.00384 0.066060 0.069981 -0.002995
22.30053 9.78603 0.05631 0.000787 -0.114086 0.022080
24.00271 8.59666 1.12936 0.004327 -0.034013 0.017464
24.44411 11.02778 0.59963 -0.002827 0.069936 -0.014622
23.88769 12.30238 0.39284 0.020178 0.029646 0.010535
24.70773 13.43040 0.38871 -0.029511 -0.024741 0.001423
26.08166 13.30952 0.60363 -0.053232 0.021119 -0.013657
26.62886 12.04992 0.84630 0.051804 -0.010694 0.001547
25.82511 10.91610 0.82765 -0.022711 -0.057588 -0.003590
27.77576 14.60503 39.55927 0.001467 0.017923 -0.071063
27.48945 15.55383 38.57580 0.051744 0.003176 -0.039032
28.38531 15.74694 37.52103 -0.005197 -0.018067 0.044470
29.55702 14.98728 37.44702 -0.056482 0.041115 0.031458
29.83532 14.04496 38.43929 0.024777 0.023389 -0.021796
28.95390 13.85666 39.50606 0.027819 0.007114 0.005518
19.69386 4.35736 0.81251 -0.031050 -0.048309 -0.005992
23.62236 9.85979 0.59079 -0.027986 -0.024834 0.005015
26.85237 14.46933 0.60052 -0.042015 -0.052681 0.053764
18.17252 5.79468 39.77130 0.022802 -0.013787 0.010005
21.60520 3.46701 1.82623 0.066082 -0.142062 0.064106
21.68259 10.68377 39.50635 -0.016061 0.001978 -0.004815
25.06310 8.31481 1.66900 -0.066494 0.010912 -0.009897
23.53504 5.79131 1.77680 -0.039011 0.021769 -0.002661
19.77942 8.38574 39.52467 0.013425 -0.037031 0.006575
22.82402 12.40793 0.20134 -0.015488 0.029789 0.019675
24.28191 14.41816 0.20427 0.001641 -0.011944 0.018337
27.68960 11.93909 1.05917 0.024563 -0.002445 -0.009551
26.26826 9.94389 1.01579 0.027158 -0.014741 0.006347
26.56134 16.12292 38.65107 0.016513 0.018400 -0.020976
28.15900 16.48854 36.75193 0.015018 -0.006103 0.002171
30.74991 13.44989 38.39015 0.002753 0.030068 0.004259
29.19002 13.13894 0.29050 0.007786 0.029385 0.007880
19.09516 3.53542 0.87361 0.018961 0.035997 -0.010720
30.25578 15.13616 36.62460 0.027522 0.001878 -0.061835
-----------------------------------------------------------------------------------
total drift: 0.047505 -0.025516 0.025944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3591903412 eV
energy without entropy= -292.3712120096 energy(sigma->0) = -292.36319756
d Force = 0.5341897E-03[-0.101E-04, 0.108E-02] d Energy = 0.5440663E-03-0.988E-05
d Force = 0.2650380E+01[ 0.267E+01, 0.263E+01] d Ewald = 0.2650384E+01-0.386E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4047754E-03 (-0.2897898E-01)
number of electron 139.9999965 magnetization
augmentation part 5.9261640 magnetization
free energy = -0.292359590280E+03 energy without entropy= -0.292371606408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4666357E-03 (-0.6238251E-03)
number of electron 139.9999965 magnetization
augmentation part 5.9260286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
0.9633
free energy = -0.292360056916E+03 energy without entropy= -0.292372065810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1825848E-04 (-0.1286779E-04)
number of electron 139.9999965 magnetization
augmentation part 5.9259785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
0.9964 2.0809
free energy = -0.292360038658E+03 energy without entropy= -0.292372054448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.4099120E-04 (-0.8379146E-05)
number of electron 139.9999965 magnetization
augmentation part 5.9260782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
2.1972 0.9856 0.9856
free energy = -0.292360079649E+03 energy without entropy= -0.292372104840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4622870E-05 (-0.1684797E-05)
number of electron 139.9999965 magnetization
augmentation part 5.9260782 magnetization
free energy = -0.292360084272E+03 energy without entropy= -0.292372106131E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3723 2 -60.4689 3 -60.4531 4 -62.3577 5 -60.3456
6 -60.4607 7 -60.4745 8 -60.3682 9 -62.4011 10 -62.3812
11 -60.4043 12 -59.2112 13 -59.1476 14 -60.4922 15 -59.1704
16 -59.1900 17 -60.3808 18 -58.9918 19 -59.0297 20 -58.9261
21 -59.0409 22 -59.0519 23 -75.6097 24 -75.9043 25 -81.5159
26 -80.9670 27 -80.9641 28 -81.0718 29 -81.0526 30 -43.1921
31 -43.2068 32 -42.3154 33 -42.4193 34 -42.5722 35 -42.3130
36 -42.3250 37 -42.2608 38 -42.2815 39 -42.5002 40 -45.4528
41 -42.2240
E-fermi : -5.7372 XC(G=0): -0.1230 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4606 2.00000
2 -27.3663 2.00000
3 -26.9944 2.00000
4 -26.9495 2.00000
5 -26.8965 2.00000
6 -24.7833 2.00000
7 -24.5414 2.00000
8 -22.8714 2.00000
9 -21.7761 2.00000
10 -21.3827 2.00000
11 -20.7029 2.00000
12 -20.1362 2.00000
13 -19.2586 2.00000
14 -18.9552 2.00000
15 -18.6980 2.00000
16 -18.5010 2.00000
17 -17.6669 2.00000
18 -17.6135 2.00000
19 -16.8354 2.00000
20 -16.0951 2.00000
21 -15.9785 2.00000
22 -15.3694 2.00000
23 -15.2705 2.00000
24 -15.0876 2.00000
25 -14.9594 2.00000
26 -14.4128 2.00000
27 -13.7832 2.00000
28 -13.6413 2.00000
29 -13.2978 2.00000
30 -12.9163 2.00000
31 -12.5288 2.00000
32 -12.3997 2.00000
33 -12.2146 2.00000
34 -11.9809 2.00000
35 -11.9233 2.00000
36 -11.8699 2.00000
37 -11.8193 2.00000
38 -11.5140 2.00000
39 -11.3965 2.00000
40 -11.2113 2.00000
41 -11.1868 2.00000
42 -11.0573 2.00000
43 -10.9692 2.00000
44 -10.8016 2.00000
45 -10.6912 2.00000
46 -10.5591 2.00000
47 -10.4858 2.00000
48 -10.3799 2.00000
49 -10.3555 2.00000
50 -10.1963 2.00000
51 -10.1266 2.00000
52 -9.8790 2.00000
53 -9.4660 2.00000
54 -9.1438 2.00000
55 -8.9777 2.00000
56 -8.8524 2.00000
57 -8.5362 2.00000
58 -8.0713 2.00000
59 -7.8654 2.00000
60 -7.7778 2.00000
61 -7.6225 2.00000
62 -7.4022 2.00000
63 -7.2492 2.00000
64 -7.1272 2.00000
65 -6.7675 2.00000
66 -6.7271 2.00000
67 -6.6547 2.00000
68 -6.5383 2.00000
69 -6.2710 2.00106
70 -5.9051 1.99894
71 -4.2913 -0.00000
72 -3.2718 -0.00000
73 -2.9753 -0.00000
74 -1.7240 -0.00000
75 -1.5514 -0.00000
76 -1.3302 -0.00000
77 -1.2859 -0.00000
78 -0.8101 -0.00000
79 -0.5902 -0.00000
80 -0.4477 -0.00000
81 -0.2373 0.00000
82 -0.1749 0.00000
83 -0.1462 0.00000
84 -0.1143 0.00000
85 -0.0487 0.00000
86 -0.0373 0.00000
87 0.0104 0.00000
88 0.0425 0.00000
89 0.0735 0.00000
90 0.0902 0.00000
91 0.1022 0.00000
92 0.1136 0.00000
93 0.1175 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.676 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.992 -4.281 -0.068 -0.185 -0.559 -0.012 -0.042 -0.126
-4.281 2.193 0.095 0.106 0.369 0.009 0.027 0.080
-0.068 0.095 1.588 -0.154 0.009 0.148 -0.028 -0.010
-0.185 0.106 -0.154 1.274 0.289 -0.028 0.102 0.049
-0.559 0.369 0.009 0.289 1.906 -0.010 0.049 0.198
-0.012 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10316.62846 11830.07357 76.64440 4787.16209 -3482.50678 753.57987
Hartree 11224.44634 12846.59073 3086.25283 4624.95052 -2611.10252 303.28440
E(xc) -555.20054 -556.15740 -564.51964 -0.47308 -4.05027 2.41036
Local -23039.68289-26215.36751 -4815.98661 -9448.50436 6019.09539 -1012.97309
n-local -261.35744 -259.56077 -246.69353 3.79140 6.68745 -7.74337
augment 27.55958 29.45121 27.17350 1.75589 0.44391 0.14187
Kinetic 2279.59853 2316.88284 2428.34232 31.70379 70.82239 -38.88166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6080939 -6.6874803 -7.3868654 0.3862392 -0.6104264 -0.1816310
in kB -0.1654272 -0.1674145 -0.1849229 0.0096691 -0.0152814 -0.0045470
external PRESSURE = -0.1725882 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.434E+02 0.288E+02 -.110E+03 -.398E+02 -.291E+02 -.255E+01 -.356E+01 0.245E+00 0.933E-04 -.384E-03 -.434E-03
0.121E+03 -.212E+01 0.502E+02 -.122E+03 0.309E+01 -.506E+02 0.345E+00 -.993E+00 0.443E+00 0.171E-03 -.459E-03 0.897E-04
-.422E+02 0.111E+03 -.466E+02 0.432E+02 -.111E+03 0.470E+02 -.104E+01 -.112E-01 -.325E+00 -.948E-05 0.601E-03 -.200E-03
0.586E+01 0.119E+03 -.352E+02 -.336E+01 -.115E+03 0.349E+02 -.256E+01 -.350E+01 0.247E+00 -.313E-03 0.487E-03 -.153E-02
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.240E+01 0.172E+01 -.150E+01 -.676E-03 0.936E-03 0.742E-03
-.529E+02 0.101E+03 -.477E+02 0.532E+02 -.102E+03 0.480E+02 -.276E+00 0.115E+01 -.370E+00 -.967E-03 0.916E-03 0.200E-02
0.115E+03 -.170E+02 0.543E+02 -.117E+03 0.169E+02 -.547E+02 0.120E+01 0.128E+00 0.406E+00 -.907E-04 -.352E-03 0.185E-02
0.206E+03 -.777E+02 0.107E+03 -.209E+03 0.794E+02 -.108E+03 0.246E+01 -.160E+01 0.146E+01 0.796E-03 -.100E-03 0.895E-03
0.964E+02 -.856E+01 0.423E+02 -.985E+02 0.463E+01 -.421E+02 0.203E+01 0.384E+01 -.271E+00 -.176E-03 -.420E-03 0.120E-02
-.366E+02 0.839E+02 -.459E+02 0.336E+02 -.872E+02 0.457E+02 0.295E+01 0.321E+01 0.200E+00 -.146E-02 0.417E-03 0.300E-02
-.191E+02 -.467E+02 -.108E+02 0.229E+02 0.522E+02 0.108E+02 -.389E+01 -.549E+01 0.327E-01 -.380E-03 -.587E-03 0.490E-03
0.160E+03 -.150E+03 0.937E+01 -.162E+03 0.151E+03 -.961E+01 0.252E+01 -.120E+01 0.248E+00 -.156E-02 0.488E-03 0.169E-02
0.135E+03 -.210E+03 0.415E+01 -.136E+03 0.211E+03 -.461E+01 0.729E+00 -.146E+01 0.459E+00 -.171E-02 0.492E-03 0.140E-02
0.113E+01 -.586E+02 -.619E+02 -.490E+01 0.532E+02 0.615E+02 0.372E+01 0.544E+01 0.390E+00 -.128E-02 -.157E-02 -.350E-03
-.196E+03 0.489E+02 -.846E+02 0.197E+03 -.492E+02 0.852E+02 -.136E+01 0.310E+00 -.609E+00 0.106E-02 -.156E-02 -.116E-02
-.169E+03 0.943E+02 -.461E+02 0.171E+03 -.964E+02 0.465E+02 -.192E+01 0.208E+01 -.347E+00 0.843E-03 -.179E-02 -.122E-02
-.816E+02 -.102E+03 0.633E+01 0.859E+02 0.102E+03 -.118E+02 -.430E+01 -.633E+00 0.538E+01 0.145E-02 -.143E-03 -.288E-02
0.747E+02 -.207E+03 0.816E+02 -.759E+02 0.208E+03 -.820E+02 0.121E+01 -.929E+00 0.402E+00 0.356E-03 -.108E-02 -.180E-02
-.198E+02 -.184E+03 0.183E+03 0.200E+02 0.184E+03 -.184E+03 -.146E+00 -.691E+00 0.915E+00 0.718E-03 -.217E-03 0.289E-03
-.176E+03 -.666E+02 0.183E+03 0.177E+03 0.667E+02 -.184E+03 -.693E+00 -.108E+00 0.934E+00 0.121E-02 0.239E-02 0.194E-02
-.239E+03 0.579E+02 0.549E+02 0.240E+03 -.582E+02 -.553E+02 -.972E+00 0.369E+00 0.439E+00 0.146E-02 0.260E-02 0.640E-03
-.189E+03 0.625E+02 -.696E+02 0.190E+03 -.633E+02 0.704E+02 -.879E+00 0.768E+00 -.797E+00 0.676E-03 0.982E-03 -.434E-03
0.211E+03 0.291E+03 -.176E+02 -.212E+03 -.293E+03 0.175E+02 0.134E+01 0.189E+01 0.355E-01 -.352E-03 -.223E-03 -.195E-02
-.266E+02 -.505E+02 -.314E+01 0.277E+02 0.521E+02 0.292E+01 -.112E+01 -.168E+01 0.211E+00 -.915E-03 -.706E-03 0.251E-02
-.270E+02 -.304E+03 -.248E+03 0.215E+02 0.336E+03 0.278E+03 0.549E+01 -.318E+02 -.292E+02 0.514E-03 -.830E-03 -.368E-03
0.472E+03 0.516E+01 0.174E+03 -.523E+03 0.582E+01 -.196E+03 0.505E+02 -.110E+02 0.223E+02 0.400E-03 -.163E-03 0.998E-05
-.155E+03 0.433E+03 -.203E+03 0.183E+03 -.475E+03 0.228E+03 -.282E+02 0.420E+02 -.248E+02 0.250E-02 -.294E-02 -.342E-02
0.340E+03 -.302E+03 0.246E+03 -.369E+03 0.342E+03 -.271E+03 0.292E+02 -.402E+02 0.255E+02 -.353E-03 0.439E-03 -.177E-02
-.392E+03 0.215E+03 -.253E+03 0.440E+03 -.229E+03 0.278E+03 -.478E+02 0.140E+02 -.250E+02 -.810E-02 0.438E-02 0.125E-01
-.682E+02 0.618E+02 -.452E+02 0.725E+02 -.648E+02 0.478E+02 -.437E+01 0.298E+01 -.261E+01 -.111E-03 0.166E-03 -.614E-04
0.822E+02 -.425E+02 0.448E+02 -.865E+02 0.455E+02 -.473E+02 0.434E+01 -.305E+01 0.259E+01 -.189E-04 -.766E-06 0.116E-03
0.792E+02 -.550E+02 0.945E+01 -.851E+02 0.555E+02 -.105E+02 0.587E+01 -.529E+00 0.112E+01 -.265E-03 0.122E-03 0.254E-03
0.528E+02 -.895E+02 0.912E+01 -.550E+02 0.947E+02 -.101E+02 0.223E+01 -.523E+01 0.964E+00 -.319E-03 0.153E-03 0.138E-03
-.890E+02 0.244E+02 -.345E+02 0.947E+02 -.251E+02 0.357E+02 -.565E+01 0.621E+00 -.117E+01 0.189E-03 -.230E-03 -.178E-03
-.742E+02 0.561E+02 -.157E+02 0.766E+02 -.616E+02 0.168E+02 -.241E+01 0.542E+01 -.111E+01 0.173E-03 -.698E-04 -.268E-03
0.581E+02 -.740E+02 0.150E+02 -.630E+02 0.770E+02 -.146E+02 0.490E+01 -.299E+01 -.416E+00 0.412E-04 -.180E-03 -.137E-03
0.723E+01 -.675E+02 0.680E+02 -.840E+01 0.714E+02 -.720E+02 0.119E+01 -.389E+01 0.404E+01 0.175E-03 -.235E-03 0.304E-03
-.867E+02 0.374E+02 0.120E+02 0.915E+02 -.405E+02 -.122E+02 -.481E+01 0.312E+01 0.266E+00 0.110E-03 0.284E-03 0.215E-03
-.611E+02 0.424E+02 -.519E+02 0.624E+02 -.462E+02 0.560E+02 -.129E+01 0.378E+01 -.415E+01 0.904E-04 -.174E-03 0.144E-03
0.743E+02 0.102E+03 -.723E+01 -.786E+02 -.108E+03 0.767E+01 0.438E+01 0.602E+01 -.443E+00 0.422E-04 0.209E-03 -.156E-03
-.633E+02 -.188E+02 0.697E+02 0.670E+02 0.196E+02 -.741E+02 -.371E+01 -.798E+00 0.434E+01 0.522E-04 0.210E-03 0.491E-03
-----------------------------------------------------------------------------------------------
-.421E+01 0.225E+02 0.195E+02 0.284E-13 -.380E-12 0.128E-12 0.427E+01 -.225E+02 -.195E+02 -.592E-02 0.185E-02 0.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27340 5.57307 0.25092 -0.042091 -0.041865 -0.006932
20.44991 6.48703 0.38342 0.064542 -0.018901 0.022057
21.49016 5.77284 1.00454 -0.013453 0.023548 0.001033
21.01075 4.38649 1.29052 -0.053263 0.072660 -0.045057
22.72681 6.34425 1.29358 0.008938 0.005243 0.008853
22.84916 7.68114 0.92494 -0.010301 0.044014 -0.001305
21.82168 8.39282 0.29849 0.029006 0.035094 0.013654
20.58331 7.82216 0.00397 0.041460 0.054887 -0.002322
22.30042 9.78531 0.05640 -0.006558 -0.093839 0.017589
24.00171 8.59697 1.13198 -0.005960 -0.028522 0.005695
24.44380 11.02761 0.59974 0.001842 0.067291 -0.013843
23.88750 12.30248 0.39368 0.008540 0.017116 0.013259
24.70740 13.43045 0.38977 -0.023938 -0.014866 -0.004855
26.08178 13.30891 0.60296 -0.048512 0.017710 -0.001172
26.62927 12.04888 0.84577 0.029935 -0.000141 -0.009931
25.82497 10.91508 0.82674 -0.024008 -0.030883 -0.003084
27.77572 14.60473 39.55789 -0.000492 0.019611 -0.048482
27.48925 15.55351 38.57465 0.036562 0.003255 -0.041592
28.38510 15.74715 37.52019 -0.000723 -0.003530 0.033499
29.55780 14.98937 37.44691 -0.043226 0.033335 0.022487
29.83614 14.04660 38.43859 0.021707 0.025615 -0.011453
28.95468 13.85765 39.50531 0.021907 0.006828 -0.008708
19.69401 4.35707 0.81195 -0.027048 -0.044260 -0.005900
23.62191 9.85961 0.59159 -0.030947 -0.019965 0.002134
26.85287 14.46882 0.60044 -0.037832 -0.060958 0.034659
18.17249 5.79503 39.77128 0.013458 -0.016826 0.006829
21.60585 3.46553 1.82532 0.031950 -0.093125 0.036496
21.68245 10.68286 39.50547 -0.003457 -0.013357 0.004520
25.06102 8.31581 1.67355 -0.050920 0.008685 -0.004956
23.53480 5.79101 1.77769 -0.046095 0.027187 -0.006181
19.77961 8.38539 39.52473 0.019383 -0.039043 0.008315
22.82334 12.40719 0.20313 -0.008210 0.033766 0.020709
24.28099 14.41867 0.20631 0.010719 -0.025563 0.020579
27.69006 11.93820 1.05827 0.025433 -0.003412 -0.009854
26.26761 9.94305 1.01459 0.033082 -0.027819 0.008501
26.56035 16.12166 38.64870 0.019027 0.017016 -0.018170
28.15908 16.48868 36.75065 0.012446 -0.009050 0.008717
30.75106 13.45241 38.38972 0.008624 0.026670 0.004103
29.19048 13.13968 0.28921 0.011281 0.023667 0.015683
19.09545 3.53545 0.87252 0.010916 0.021960 -0.008749
30.25821 15.13972 36.62570 0.016278 0.000767 -0.056830
-----------------------------------------------------------------------------------
total drift: 0.052939 -0.027321 0.027473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3600842717 eV
energy without entropy= -292.3721061307 energy(sigma->0) = -292.36409156
d Force = 0.8705317E-03[ 0.734E-03, 0.101E-02] d Energy = 0.8939305E-03-0.234E-04
d Force = 0.1686102E+01[ 0.169E+01, 0.168E+01] d Ewald = 0.1686103E+01-0.319E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000894 1 .order -0.000871 -0.001007 -0.000734
(g-gl).g = 0.834E-02 g.g = 0.818E-02 gl.gl = 0.508E-02
g(Force) = 0.818E-02 g(Stress)= 0.000E+00 ortho =-0.274E-04
gamma = 1.64160
trial = 0.12385
opt step = 0.45677 (harmonic = 0.45677) maximal distance =0.01678860
next E = -292.361047 (d E = -0.00186)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2447842E-02 (-0.2092447E+00)
number of electron 139.9999960 magnetization
augmentation part 5.9247696 magnetization
free energy = -0.292357631807E+03 energy without entropy= -0.292369632491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3324198E-02 (-0.4522172E-02)
number of electron 139.9999960 magnetization
augmentation part 5.9244835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9548
0.9548
free energy = -0.292360956005E+03 energy without entropy= -0.292372935994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1541891E-03 (-0.9395583E-04)
number of electron 139.9999960 magnetization
augmentation part 5.9242281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
0.9979 2.0658
free energy = -0.292360801816E+03 energy without entropy= -0.292372798829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.3160790E-03 (-0.6199343E-04)
number of electron 139.9999960 magnetization
augmentation part 5.9245064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.1921 0.9829 0.9829
free energy = -0.292361117895E+03 energy without entropy= -0.292373138398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1711023E-04 (-0.1287458E-04)
number of electron 139.9999960 magnetization
augmentation part 5.9244514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.3147 0.7961 1.2215 1.2215
free energy = -0.292361135005E+03 energy without entropy= -0.292373145891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7447545E-05 (-0.2262195E-05)
number of electron 139.9999960 magnetization
augmentation part 5.9244514 magnetization
free energy = -0.292361142453E+03 energy without entropy= -0.292373148084E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3769 2 -60.4682 3 -60.4540 4 -62.3592 5 -60.3463
6 -60.4601 7 -60.4729 8 -60.3666 9 -62.3975 10 -62.3824
11 -60.4035 12 -59.2137 13 -59.1524 14 -60.4943 15 -59.1742
16 -59.1927 17 -60.3806 18 -58.9952 19 -59.0317 20 -58.9280
21 -59.0406 22 -59.0519 23 -75.6169 24 -75.9021 25 -81.5060
26 -80.9750 27 -80.9562 28 -81.0656 29 -81.0569 30 -43.1849
31 -43.2009 32 -42.3114 33 -42.4118 34 -42.5761 35 -42.3275
36 -42.3242 37 -42.2567 38 -42.2863 39 -42.5072 40 -45.4655
41 -42.2181
E-fermi : -5.7385 XC(G=0): -0.1235 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4581 2.00000
2 -27.3590 2.00000
3 -26.9920 2.00000
4 -26.9292 2.00000
5 -26.8851 2.00000
6 -24.7820 2.00000
7 -24.5459 2.00000
8 -22.8750 2.00000
9 -21.7725 2.00000
10 -21.3867 2.00000
11 -20.7034 2.00000
12 -20.1356 2.00000
13 -19.2554 2.00000
14 -18.9545 2.00000
15 -18.7001 2.00000
16 -18.5028 2.00000
17 -17.6704 2.00000
18 -17.6133 2.00000
19 -16.8382 2.00000
20 -16.0910 2.00000
21 -15.9790 2.00000
22 -15.3692 2.00000
23 -15.2712 2.00000
24 -15.0871 2.00000
25 -14.9589 2.00000
26 -14.4124 2.00000
27 -13.7807 2.00000
28 -13.6365 2.00000
29 -13.2971 2.00000
30 -12.9183 2.00000
31 -12.5292 2.00000
32 -12.3991 2.00000
33 -12.2138 2.00000
34 -11.9768 2.00000
35 -11.9176 2.00000
36 -11.8680 2.00000
37 -11.8202 2.00000
38 -11.5129 2.00000
39 -11.3963 2.00000
40 -11.2110 2.00000
41 -11.1867 2.00000
42 -11.0566 2.00000
43 -10.9665 2.00000
44 -10.8043 2.00000
45 -10.6911 2.00000
46 -10.5614 2.00000
47 -10.4844 2.00000
48 -10.3769 2.00000
49 -10.3567 2.00000
50 -10.1943 2.00000
51 -10.1249 2.00000
52 -9.8769 2.00000
53 -9.4657 2.00000
54 -9.1433 2.00000
55 -8.9733 2.00000
56 -8.8577 2.00000
57 -8.5376 2.00000
58 -8.0678 2.00000
59 -7.8664 2.00000
60 -7.7769 2.00000
61 -7.6252 2.00000
62 -7.4017 2.00000
63 -7.2508 2.00000
64 -7.1225 2.00000
65 -6.7695 2.00000
66 -6.7274 2.00000
67 -6.6554 2.00000
68 -6.5400 2.00000
69 -6.2740 2.00101
70 -5.9064 1.99899
71 -4.2928 -0.00000
72 -3.2717 -0.00000
73 -2.9790 -0.00000
74 -1.7254 -0.00000
75 -1.5549 -0.00000
76 -1.3325 -0.00000
77 -1.2859 -0.00000
78 -0.8105 -0.00000
79 -0.5917 -0.00000
80 -0.4473 -0.00000
81 -0.2392 0.00000
82 -0.1775 0.00000
83 -0.1495 0.00000
84 -0.1153 0.00000
85 -0.0505 0.00000
86 -0.0352 0.00000
87 0.0098 0.00000
88 0.0423 0.00000
89 0.0726 0.00000
90 0.0900 0.00000
91 0.1015 0.00000
92 0.1127 0.00000
93 0.1171 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.919 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.919 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.999 -4.286 -0.067 -0.186 -0.561 -0.011 -0.042 -0.126
-4.286 2.195 0.094 0.107 0.371 0.009 0.027 0.080
-0.067 0.094 1.588 -0.154 0.008 0.148 -0.028 -0.011
-0.186 0.107 -0.154 1.274 0.289 -0.028 0.102 0.049
-0.561 0.371 0.008 0.289 1.907 -0.010 0.049 0.198
-0.011 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10312.03708 11824.52878 82.19092 4789.85365 -3483.92997 757.73580
Hartree 11219.51225 12842.84851 3090.39158 4626.38760 -2612.68512 306.12782
E(xc) -555.16985 -556.13687 -564.48588 -0.46776 -4.05057 2.41645
Local -23030.07745-26206.39955 -4825.57236 -9452.40858 6022.17373 -1019.82951
n-local -261.31244 -259.51217 -246.65434 3.76594 6.67597 -7.75573
augment 27.55749 29.44885 27.15937 1.75565 0.44440 0.13914
Kinetic 2279.35122 2316.89390 2428.07336 31.62224 70.87064 -39.00950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7018256 -6.9286955 -7.4975064 0.5087377 -0.5009282 -0.1755338
in kB -0.1677736 -0.1734531 -0.1876927 0.0127358 -0.0125402 -0.0043943
external PRESSURE = -0.1763065 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.436E+02 0.289E+02 -.109E+03 -.401E+02 -.291E+02 -.254E+01 -.354E+01 0.249E+00 -.205E-02 0.531E-03 -.170E-02
0.121E+03 -.209E+01 0.502E+02 -.122E+03 0.309E+01 -.507E+02 0.360E+00 -.976E+00 0.430E+00 -.541E-03 0.250E-03 -.495E-03
-.423E+02 0.111E+03 -.465E+02 0.433E+02 -.111E+03 0.468E+02 -.105E+01 -.275E-01 -.314E+00 -.110E-02 0.876E-03 -.748E-03
0.549E+01 0.120E+03 -.355E+02 -.289E+01 -.116E+03 0.353E+02 -.257E+01 -.351E+01 0.236E+00 -.201E-02 0.342E-02 -.306E-02
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.238E+01 0.171E+01 -.150E+01 -.128E-02 0.920E-03 0.385E-03
-.530E+02 0.101E+03 -.478E+02 0.533E+02 -.102E+03 0.482E+02 -.283E+00 0.113E+01 -.344E+00 -.180E-02 0.115E-02 0.125E-02
0.115E+03 -.172E+02 0.540E+02 -.117E+03 0.171E+02 -.543E+02 0.121E+01 0.140E+00 0.383E+00 -.112E-02 0.154E-03 0.137E-02
0.206E+03 -.774E+02 0.107E+03 -.209E+03 0.790E+02 -.108E+03 0.243E+01 -.161E+01 0.148E+01 0.215E-03 -.367E-03 0.763E-03
0.963E+02 -.887E+01 0.427E+02 -.984E+02 0.499E+01 -.425E+02 0.203E+01 0.385E+01 -.268E+00 -.508E-03 0.489E-03 0.952E-03
-.364E+02 0.836E+02 -.463E+02 0.334E+02 -.868E+02 0.461E+02 0.295E+01 0.321E+01 0.201E+00 -.176E-02 0.114E-02 0.180E-02
-.191E+02 -.468E+02 -.105E+02 0.230E+02 0.524E+02 0.104E+02 -.388E+01 -.550E+01 0.381E-01 -.516E-03 -.491E-03 0.251E-03
0.160E+03 -.150E+03 0.916E+01 -.162E+03 0.151E+03 -.939E+01 0.250E+01 -.122E+01 0.247E+00 -.109E-02 -.172E-03 0.212E-02
0.135E+03 -.210E+03 0.350E+01 -.136E+03 0.212E+03 -.395E+01 0.730E+00 -.146E+01 0.427E+00 -.319E-03 0.127E-02 0.199E-02
0.899E+00 -.583E+02 -.611E+02 -.465E+01 0.529E+02 0.607E+02 0.371E+01 0.543E+01 0.429E+00 0.299E-02 0.534E-02 -.123E-04
-.196E+03 0.489E+02 -.842E+02 0.197E+03 -.492E+02 0.848E+02 -.138E+01 0.320E+00 -.644E+00 0.163E-02 -.282E-03 -.153E-02
-.169E+03 0.943E+02 -.452E+02 0.171E+03 -.963E+02 0.455E+02 -.191E+01 0.211E+01 -.327E+00 0.393E-03 -.203E-02 -.185E-02
-.807E+02 -.101E+03 0.662E+01 0.849E+02 0.102E+03 -.120E+02 -.427E+01 -.607E+00 0.540E+01 -.281E-02 -.116E-02 0.367E-02
0.751E+02 -.207E+03 0.815E+02 -.763E+02 0.208E+03 -.819E+02 0.119E+01 -.953E+00 0.376E+00 -.151E-02 -.121E-02 -.233E-04
-.193E+02 -.183E+03 0.183E+03 0.195E+02 0.184E+03 -.184E+03 -.119E+00 -.669E+00 0.908E+00 0.207E-03 0.534E-03 -.600E-03
-.176E+03 -.672E+02 0.183E+03 0.177E+03 0.673E+02 -.184E+03 -.677E+00 -.136E+00 0.921E+00 0.265E-02 0.198E-02 0.154E-02
-.239E+03 0.578E+02 0.548E+02 0.240E+03 -.581E+02 -.553E+02 -.968E+00 0.377E+00 0.464E+00 0.202E-02 0.129E-02 0.189E-02
-.189E+03 0.623E+02 -.698E+02 0.190E+03 -.630E+02 0.705E+02 -.902E+00 0.747E+00 -.830E+00 0.602E-03 0.313E-03 0.771E-03
0.211E+03 0.291E+03 -.174E+02 -.212E+03 -.293E+03 0.174E+02 0.134E+01 0.187E+01 0.272E-01 -.146E-02 0.465E-03 -.304E-02
-.267E+02 -.506E+02 -.300E+01 0.278E+02 0.523E+02 0.278E+01 -.114E+01 -.167E+01 0.217E+00 -.173E-02 0.133E-02 0.141E-02
-.276E+02 -.304E+03 -.248E+03 0.222E+02 0.335E+03 0.278E+03 0.533E+01 -.317E+02 -.293E+02 0.106E-02 0.162E-02 0.372E-02
0.472E+03 0.480E+01 0.174E+03 -.523E+03 0.628E+01 -.196E+03 0.505E+02 -.111E+02 0.223E+02 -.164E-02 0.343E-03 -.102E-02
-.155E+03 0.433E+03 -.202E+03 0.183E+03 -.475E+03 0.227E+03 -.281E+02 0.419E+02 -.247E+02 0.951E-03 -.592E-03 -.528E-02
0.339E+03 -.301E+03 0.246E+03 -.368E+03 0.342E+03 -.272E+03 0.291E+02 -.402E+02 0.256E+02 0.676E-03 -.173E-02 -.756E-03
-.392E+03 0.214E+03 -.255E+03 0.439E+03 -.228E+03 0.281E+03 -.477E+02 0.139E+02 -.253E+02 -.578E-02 0.419E-02 0.140E-01
-.682E+02 0.618E+02 -.452E+02 0.725E+02 -.647E+02 0.478E+02 -.436E+01 0.298E+01 -.261E+01 0.285E-04 0.223E-03 -.111E-03
0.822E+02 -.425E+02 0.448E+02 -.865E+02 0.455E+02 -.473E+02 0.433E+01 -.304E+01 0.258E+01 -.417E-04 -.243E-03 0.213E-03
0.792E+02 -.549E+02 0.919E+01 -.851E+02 0.554E+02 -.103E+02 0.586E+01 -.513E+00 0.111E+01 -.208E-03 0.536E-04 0.372E-03
0.527E+02 -.894E+02 0.883E+01 -.549E+02 0.945E+02 -.975E+01 0.223E+01 -.521E+01 0.945E+00 -.317E-04 0.423E-03 0.242E-03
-.890E+02 0.244E+02 -.344E+02 0.947E+02 -.251E+02 0.355E+02 -.566E+01 0.619E+00 -.116E+01 0.376E-03 -.169E-04 -.295E-03
-.742E+02 0.563E+02 -.155E+02 0.766E+02 -.618E+02 0.166E+02 -.241E+01 0.544E+01 -.111E+01 0.283E-03 -.186E-03 -.461E-03
0.583E+02 -.738E+02 0.152E+02 -.632E+02 0.768E+02 -.148E+02 0.491E+01 -.297E+01 -.397E+00 -.214E-03 -.218E-03 0.148E-03
0.724E+01 -.674E+02 0.680E+02 -.841E+01 0.713E+02 -.720E+02 0.118E+01 -.388E+01 0.404E+01 0.694E-04 0.529E-04 -.758E-05
-.868E+02 0.373E+02 0.119E+02 0.916E+02 -.404E+02 -.122E+02 -.482E+01 0.312E+01 0.263E+00 0.161E-03 0.215E-03 0.317E-03
-.611E+02 0.425E+02 -.518E+02 0.624E+02 -.463E+02 0.560E+02 -.129E+01 0.380E+01 -.416E+01 -.884E-05 0.380E-04 -.144E-04
0.743E+02 0.102E+03 -.710E+01 -.787E+02 -.108E+03 0.753E+01 0.440E+01 0.604E+01 -.435E+00 -.365E-03 0.342E-03 -.373E-03
-.635E+02 -.191E+02 0.694E+02 0.672E+02 0.199E+02 -.737E+02 -.372E+01 -.816E+00 0.431E+01 0.404E-03 0.278E-03 0.261E-03
-----------------------------------------------------------------------------------------------
-.409E+01 0.225E+02 0.198E+02 -.853E-13 0.497E-13 -.213E-12 0.415E+01 -.226E+02 -.198E+02 -.152E-01 0.205E-01 0.181E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27282 5.57234 0.25008 0.012017 -0.023897 0.010179
20.44997 6.48565 0.38363 0.069314 0.019453 0.004834
21.49042 5.77179 1.00442 -0.035013 0.002057 0.007351
21.01095 4.38492 1.28880 0.032125 -0.034820 0.017239
22.72573 6.34408 1.29566 0.048200 0.002930 0.018718
22.84801 7.68156 0.92798 0.001394 -0.004258 0.031982
21.82114 8.39184 0.30103 0.045857 0.070314 -0.007647
20.58458 7.82142 0.00430 -0.029339 0.017021 -0.003829
22.30012 9.78338 0.05665 -0.030035 -0.036297 0.002775
23.99900 8.59779 1.13903 -0.032178 -0.010964 -0.023278
24.44296 11.02717 0.60003 0.013729 0.060587 -0.010813
23.88700 12.30274 0.39594 -0.022752 -0.015493 0.019535
24.70654 13.43061 0.39262 -0.010034 0.010771 -0.022686
26.08211 13.30728 0.60118 -0.036050 0.006708 0.030244
26.63039 12.04610 0.84437 -0.029862 0.024087 -0.042034
25.82459 10.91233 0.82429 -0.025098 0.040714 -0.000006
27.77560 14.60392 39.55418 -0.006815 0.023575 0.008398
27.48869 15.55265 38.57154 -0.005967 0.000744 -0.049472
28.38455 15.74773 37.51795 0.012272 0.034782 0.003853
29.55991 14.99499 37.44660 -0.005112 0.015149 -0.002458
29.83833 14.05102 38.43671 0.013609 0.032242 0.018609
28.95676 13.86030 39.50331 0.005577 0.009336 -0.047594
19.69442 4.35631 0.81044 -0.017704 -0.034130 -0.007046
23.62071 9.85912 0.59372 -0.037816 -0.008883 -0.003510
26.85422 14.46745 0.60022 -0.026634 -0.075874 -0.012886
18.17241 5.79596 39.77123 -0.012409 -0.024684 -0.002234
21.60760 3.46154 1.82289 -0.057449 0.035793 -0.038324
21.68209 10.68041 39.50311 0.029615 -0.052977 0.027938
25.05542 8.31850 1.68579 -0.015304 0.002732 0.010441
23.53415 5.79023 1.78009 -0.064598 0.041716 -0.015483
19.78013 8.38445 39.52489 0.035769 -0.044288 0.012902
22.82150 12.40520 0.20794 0.012110 0.044407 0.023600
24.27852 14.42004 0.21179 0.035935 -0.062531 0.026526
27.69131 11.93581 1.05584 0.028223 -0.006050 -0.010784
26.26587 9.94077 1.01138 0.049644 -0.063140 0.014053
26.55768 16.11825 38.64233 0.026918 0.012663 -0.010797
28.15931 16.48904 36.74723 0.006193 -0.017270 0.026688
30.75413 13.45916 38.38858 0.025247 0.017676 0.003898
29.19173 13.14168 0.28574 0.021031 0.008190 0.036907
19.09625 3.53551 0.86960 -0.010523 -0.016002 -0.003434
30.26474 15.14929 36.62869 -0.014087 -0.002089 -0.042351
-----------------------------------------------------------------------------------
total drift: 0.046297 -0.029402 0.030030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3611424525 eV
energy without entropy= -292.3731480842 energy(sigma->0) = -292.36514433
d Force = 0.1070636E-02[ 0.168E-03, 0.197E-02] d Energy = 0.1058181E-02 0.125E-04
d Force = 0.4589698E+01[ 0.463E+01, 0.455E+01] d Ewald = 0.4589704E+01-0.665E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4785361E-03 (-0.1988963E-01)
number of electron 139.9999958 magnetization
augmentation part 5.9247703 magnetization
free energy = -0.292361613541E+03 energy without entropy= -0.292373623272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.3300669E-03 (-0.4427580E-03)
number of electron 139.9999958 magnetization
augmentation part 5.9245540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
0.9570
free energy = -0.292361943608E+03 energy without entropy= -0.292373941515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1396678E-04 (-0.1009822E-04)
number of electron 139.9999958 magnetization
augmentation part 5.9245786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
1.0093 2.0195
free energy = -0.292361929641E+03 energy without entropy= -0.292373929224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.3264934E-04 (-0.5909374E-05)
number of electron 139.9999958 magnetization
augmentation part 5.9247075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.2178 0.9599 0.9599
free energy = -0.292361962291E+03 energy without entropy= -0.292373966638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5262065E-05 (-0.1144950E-05)
number of electron 139.9999958 magnetization
augmentation part 5.9247075 magnetization
free energy = -0.292361967553E+03 energy without entropy= -0.292373969013E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3767 2 -60.4678 3 -60.4541 4 -62.3607 5 -60.3457
6 -60.4592 7 -60.4721 8 -60.3663 9 -62.3947 10 -62.3795
11 -60.4026 12 -59.2136 13 -59.1518 14 -60.4944 15 -59.1747
16 -59.1937 17 -60.3816 18 -58.9963 19 -59.0313 20 -58.9286
21 -59.0408 22 -59.0532 23 -75.6154 24 -75.8971 25 -81.5084
26 -80.9748 27 -80.9598 28 -81.0639 29 -81.0540 30 -43.1926
31 -43.2063 32 -42.3129 33 -42.4163 34 -42.5718 35 -42.3219
36 -42.3254 37 -42.2597 38 -42.2868 39 -42.5039 40 -45.4694
41 -42.2150
E-fermi : -5.7394 XC(G=0): -0.1228 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4572 2.00000
2 -27.3602 2.00000
3 -26.9914 2.00000
4 -26.9284 2.00000
5 -26.8883 2.00000
6 -24.7785 2.00000
7 -24.5451 2.00000
8 -22.8740 2.00000
9 -21.7732 2.00000
10 -21.3889 2.00000
11 -20.7035 2.00000
12 -20.1344 2.00000
13 -19.2548 2.00000
14 -18.9542 2.00000
15 -18.7021 2.00000
16 -18.5028 2.00000
17 -17.6696 2.00000
18 -17.6137 2.00000
19 -16.8359 2.00000
20 -16.0892 2.00000
21 -15.9777 2.00000
22 -15.3682 2.00000
23 -15.2746 2.00000
24 -15.0862 2.00000
25 -14.9598 2.00000
26 -14.4125 2.00000
27 -13.7804 2.00000
28 -13.6371 2.00000
29 -13.2956 2.00000
30 -12.9194 2.00000
31 -12.5287 2.00000
32 -12.3986 2.00000
33 -12.2129 2.00000
34 -11.9769 2.00000
35 -11.9199 2.00000
36 -11.8680 2.00000
37 -11.8186 2.00000
38 -11.5114 2.00000
39 -11.3967 2.00000
40 -11.2118 2.00000
41 -11.1872 2.00000
42 -11.0569 2.00000
43 -10.9661 2.00000
44 -10.8049 2.00000
45 -10.6902 2.00000
46 -10.5617 2.00000
47 -10.4841 2.00000
48 -10.3779 2.00000
49 -10.3575 2.00000
50 -10.1924 2.00000
51 -10.1229 2.00000
52 -9.8802 2.00000
53 -9.4658 2.00000
54 -9.1446 2.00000
55 -8.9737 2.00000
56 -8.8595 2.00000
57 -8.5370 2.00000
58 -8.0649 2.00000
59 -7.8673 2.00000
60 -7.7751 2.00000
61 -7.6253 2.00000
62 -7.4032 2.00000
63 -7.2503 2.00000
64 -7.1218 2.00000
65 -6.7695 2.00000
66 -6.7273 2.00000
67 -6.6546 2.00000
68 -6.5417 2.00000
69 -6.2753 2.00100
70 -5.9073 1.99900
71 -4.2918 -0.00000
72 -3.2728 -0.00000
73 -2.9781 -0.00000
74 -1.7254 -0.00000
75 -1.5535 -0.00000
76 -1.3322 -0.00000
77 -1.2873 -0.00000
78 -0.8110 -0.00000
79 -0.5925 -0.00000
80 -0.4470 -0.00000
81 -0.2397 0.00000
82 -0.1790 0.00000
83 -0.1491 0.00000
84 -0.1131 0.00000
85 -0.0511 0.00000
86 -0.0362 0.00000
87 0.0105 0.00000
88 0.0428 0.00000
89 0.0733 0.00000
90 0.0904 0.00000
91 0.1021 0.00000
92 0.1134 0.00000
93 0.1176 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.994 -4.283 -0.067 -0.186 -0.562 -0.012 -0.042 -0.126
-4.283 2.193 0.094 0.107 0.371 0.009 0.027 0.080
-0.067 0.094 1.588 -0.154 0.007 0.148 -0.028 -0.011
-0.186 0.107 -0.154 1.273 0.289 -0.028 0.102 0.049
-0.562 0.371 0.007 0.289 1.907 -0.010 0.049 0.198
-0.012 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10310.50078 11823.90829 83.76628 4790.66826 -3484.82628 758.80906
Hartree 11218.33632 12842.26763 3091.63836 4627.19094 -2613.22367 306.89104
E(xc) -555.17482 -556.14230 -564.48867 -0.46691 -4.05180 2.41753
Local -23027.41305-26205.15563 -4828.34604 -9454.06559 6023.53127 -1021.63042
n-local -261.31639 -259.52775 -246.66152 3.76633 6.67624 -7.76740
augment 27.56199 29.45115 27.15971 1.75472 0.44675 0.13912
Kinetic 2279.42783 2316.93530 2428.05112 31.60602 70.91834 -38.99352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6774715 -6.8634526 -7.4808908 0.4537589 -0.5291446 -0.1345820
in kB -0.1671640 -0.1718198 -0.1872768 0.0113594 -0.0132466 -0.0033691
external PRESSURE = -0.1754202 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.436E+02 0.289E+02 -.109E+03 -.401E+02 -.292E+02 -.254E+01 -.354E+01 0.248E+00 0.224E-03 -.103E-02 -.143E-03
0.122E+03 -.203E+01 0.503E+02 -.122E+03 0.303E+01 -.507E+02 0.346E+00 -.977E+00 0.427E+00 0.978E-03 -.293E-03 0.354E-03
-.424E+02 0.111E+03 -.466E+02 0.434E+02 -.111E+03 0.469E+02 -.104E+01 -.278E-01 -.311E+00 0.286E-04 -.408E-03 0.310E-03
0.554E+01 0.119E+03 -.354E+02 -.297E+01 -.116E+03 0.352E+02 -.257E+01 -.351E+01 0.234E+00 0.556E-03 -.643E-03 -.463E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.240E+01 0.171E+01 -.151E+01 0.544E-04 0.581E-05 0.117E-02
-.529E+02 0.101E+03 -.480E+02 0.532E+02 -.102E+03 0.483E+02 -.281E+00 0.113E+01 -.344E+00 -.502E-03 0.520E-03 0.192E-02
0.116E+03 -.169E+02 0.539E+02 -.117E+03 0.168E+02 -.543E+02 0.120E+01 0.126E+00 0.380E+00 0.104E-03 0.113E-02 0.125E-02
0.206E+03 -.773E+02 0.107E+03 -.209E+03 0.790E+02 -.108E+03 0.244E+01 -.161E+01 0.149E+01 0.197E-03 0.300E-03 0.518E-03
0.962E+02 -.895E+01 0.428E+02 -.983E+02 0.507E+01 -.425E+02 0.204E+01 0.385E+01 -.266E+00 -.629E-03 -.326E-03 0.933E-03
-.365E+02 0.835E+02 -.464E+02 0.336E+02 -.867E+02 0.462E+02 0.295E+01 0.321E+01 0.205E+00 -.151E-02 0.251E-04 0.245E-02
-.190E+02 -.467E+02 -.103E+02 0.229E+02 0.522E+02 0.103E+02 -.388E+01 -.550E+01 0.445E-01 -.123E-03 0.133E-02 0.167E-03
0.160E+03 -.150E+03 0.905E+01 -.162E+03 0.151E+03 -.927E+01 0.250E+01 -.122E+01 0.241E+00 -.609E-03 0.728E-03 0.162E-02
0.135E+03 -.210E+03 0.341E+01 -.136E+03 0.212E+03 -.386E+01 0.731E+00 -.147E+01 0.430E+00 -.118E-02 0.828E-03 0.105E-02
0.928E+00 -.582E+02 -.610E+02 -.468E+01 0.528E+02 0.606E+02 0.372E+01 0.543E+01 0.428E+00 -.158E-02 -.105E-02 -.707E-03
-.196E+03 0.489E+02 -.840E+02 0.197E+03 -.492E+02 0.846E+02 -.138E+01 0.317E+00 -.641E+00 0.163E-03 -.367E-03 -.169E-02
-.170E+03 0.944E+02 -.450E+02 0.171E+03 -.965E+02 0.453E+02 -.190E+01 0.210E+01 -.324E+00 0.925E-04 0.230E-03 -.158E-02
-.804E+02 -.101E+03 0.661E+01 0.847E+02 0.102E+03 -.120E+02 -.426E+01 -.613E+00 0.540E+01 0.173E-02 0.496E-03 -.354E-02
0.753E+02 -.207E+03 0.815E+02 -.765E+02 0.208E+03 -.819E+02 0.118E+01 -.954E+00 0.386E+00 0.397E-03 -.233E-03 -.225E-02
-.192E+02 -.183E+03 0.183E+03 0.194E+02 0.184E+03 -.184E+03 -.114E+00 -.672E+00 0.905E+00 0.553E-03 0.284E-03 0.192E-03
-.176E+03 -.673E+02 0.183E+03 0.177E+03 0.675E+02 -.184E+03 -.668E+00 -.142E+00 0.916E+00 0.845E-03 0.238E-02 0.164E-02
-.239E+03 0.577E+02 0.548E+02 0.240E+03 -.580E+02 -.552E+02 -.969E+00 0.375E+00 0.464E+00 0.130E-02 0.270E-02 0.474E-03
-.189E+03 0.623E+02 -.698E+02 0.190E+03 -.630E+02 0.706E+02 -.908E+00 0.742E+00 -.819E+00 0.118E-02 0.138E-02 -.114E-02
0.210E+03 0.291E+03 -.174E+02 -.212E+03 -.293E+03 0.174E+02 0.132E+01 0.187E+01 0.181E-01 0.343E-03 -.196E-02 -.878E-03
-.269E+02 -.509E+02 -.301E+01 0.280E+02 0.525E+02 0.279E+01 -.114E+01 -.168E+01 0.217E+00 -.247E-02 -.457E-03 0.153E-02
-.279E+02 -.303E+03 -.248E+03 0.226E+02 0.335E+03 0.277E+03 0.526E+01 -.317E+02 -.293E+02 -.923E-03 -.181E-02 -.649E-03
0.472E+03 0.471E+01 0.174E+03 -.523E+03 0.639E+01 -.196E+03 0.505E+02 -.111E+02 0.223E+02 -.220E-02 -.624E-03 -.106E-02
-.155E+03 0.433E+03 -.202E+03 0.183E+03 -.475E+03 0.227E+03 -.281E+02 0.420E+02 -.246E+02 0.227E-03 0.762E-04 -.409E-02
0.339E+03 -.302E+03 0.247E+03 -.368E+03 0.342E+03 -.272E+03 0.291E+02 -.402E+02 0.256E+02 0.121E-02 -.202E-02 0.356E-03
-.391E+03 0.214E+03 -.256E+03 0.439E+03 -.228E+03 0.282E+03 -.477E+02 0.139E+02 -.254E+02 -.612E-02 0.288E-02 0.110E-01
-.682E+02 0.618E+02 -.452E+02 0.725E+02 -.648E+02 0.478E+02 -.436E+01 0.299E+01 -.262E+01 -.158E-03 0.180E-04 -.548E-04
0.822E+02 -.425E+02 0.448E+02 -.866E+02 0.455E+02 -.474E+02 0.434E+01 -.305E+01 0.259E+01 -.470E-04 0.435E-04 0.933E-04
0.793E+02 -.549E+02 0.912E+01 -.851E+02 0.554E+02 -.102E+02 0.586E+01 -.512E+00 0.110E+01 -.535E-05 0.192E-03 0.290E-03
0.528E+02 -.894E+02 0.874E+01 -.550E+02 0.946E+02 -.966E+01 0.224E+01 -.522E+01 0.940E+00 -.130E-03 0.102E-03 0.122E-03
-.890E+02 0.244E+02 -.343E+02 0.947E+02 -.251E+02 0.355E+02 -.565E+01 0.618E+00 -.116E+01 0.298E-03 -.796E-04 -.245E-03
-.742E+02 0.563E+02 -.154E+02 0.766E+02 -.618E+02 0.165E+02 -.241E+01 0.542E+01 -.111E+01 0.284E-03 -.691E-04 -.287E-03
0.583E+02 -.737E+02 0.152E+02 -.632E+02 0.767E+02 -.148E+02 0.491E+01 -.297E+01 -.394E+00 0.139E-03 -.114E-03 -.221E-03
0.725E+01 -.674E+02 0.680E+02 -.842E+01 0.713E+02 -.720E+02 0.118E+01 -.389E+01 0.405E+01 0.162E-03 -.218E-03 0.339E-03
-.868E+02 0.373E+02 0.119E+02 0.916E+02 -.404E+02 -.122E+02 -.482E+01 0.311E+01 0.263E+00 0.119E-03 0.318E-03 0.179E-03
-.611E+02 0.425E+02 -.518E+02 0.624E+02 -.463E+02 0.560E+02 -.129E+01 0.379E+01 -.415E+01 0.245E-03 -.975E-04 0.548E-04
0.744E+02 0.102E+03 -.707E+01 -.788E+02 -.108E+03 0.750E+01 0.441E+01 0.604E+01 -.433E+00 0.784E-04 0.518E-04 -.759E-04
-.635E+02 -.192E+02 0.693E+02 0.672E+02 0.200E+02 -.736E+02 -.372E+01 -.819E+00 0.430E+01 0.136E-04 0.243E-03 0.462E-03
-----------------------------------------------------------------------------------------------
-.407E+01 0.226E+02 0.198E+02 0.142E-13 -.156E-12 0.128E-12 0.413E+01 -.227E+02 -.198E+02 -.666E-02 0.445E-02 0.936E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27277 5.57191 0.24994 0.016361 -0.015798 0.008861
20.45063 6.48543 0.38374 0.033772 0.020226 -0.006335
21.49017 5.77152 1.00445 0.005505 0.000172 0.021847
21.01130 4.38416 1.28846 0.004810 -0.007310 -0.000959
22.72587 6.34406 1.29642 0.004606 0.009263 0.001009
22.84770 7.68164 0.92914 0.001613 -0.010459 0.032571
21.82140 8.39221 0.30169 0.007705 0.030187 -0.012667
20.58467 7.82136 0.00436 0.004297 0.007648 0.012441
22.29976 9.78249 0.05675 -0.006366 -0.021690 0.011134
23.99794 8.59792 1.14083 -0.017031 0.000410 -0.020250
24.44285 11.02760 0.60001 -0.005142 0.023085 -0.007532
23.88665 12.30268 0.39677 -0.021240 0.001357 0.016592
24.70620 13.43075 0.39322 -0.006392 -0.010864 -0.018103
26.08188 13.30688 0.60095 -0.032299 -0.000508 0.028725
26.63043 12.04553 0.84358 -0.021050 0.021135 -0.038800
25.82425 10.91192 0.82360 0.000297 0.022068 0.006223
27.77551 14.60391 39.55320 -0.006892 0.018162 0.014628
27.48847 15.55241 38.57020 -0.019097 -0.004539 -0.029323
28.38450 15.74821 37.51735 0.020496 0.034204 -0.003920
29.56047 14.99673 37.44649 0.012319 0.009847 -0.014092
29.83907 14.05258 38.43634 0.020267 0.031719 0.011609
28.95740 13.86114 39.50230 -0.008081 -0.000225 -0.024799
19.69437 4.35578 0.80994 -0.002674 -0.014955 -0.007454
23.62001 9.85889 0.59429 -0.018316 0.005170 -0.001479
26.85435 14.46637 0.60004 -0.010748 -0.057885 -0.028979
18.17227 5.79600 39.77119 -0.001412 -0.027484 0.002659
21.60757 3.46073 1.82185 -0.040677 0.015386 -0.024241
21.68226 10.67923 39.50269 0.014913 -0.035661 0.015561
25.05369 8.31930 1.68937 -0.015379 0.002580 0.006250
23.53337 5.79039 1.78063 -0.042710 0.029200 -0.002881
19.78061 8.38377 39.52506 0.020655 -0.033572 0.003581
22.82109 12.40504 0.20953 0.008880 0.044714 0.023376
24.27814 14.41985 0.21360 0.031048 -0.048115 0.022646
27.69193 11.93507 1.05505 0.009412 -0.003265 -0.015590
26.26583 9.93954 1.01059 0.035755 -0.038082 0.008830
26.55717 16.11740 38.64041 0.023255 0.014547 -0.010033
28.15943 16.48899 36.74650 0.001983 -0.008971 0.021168
30.75524 13.46124 38.38829 0.025212 0.018316 0.004519
29.19228 13.14233 0.28509 0.019936 0.015578 0.027821
19.09638 3.53538 0.86874 -0.021463 -0.031945 -0.002001
30.26647 15.15200 36.62915 -0.026128 -0.003646 -0.032611
-----------------------------------------------------------------------------------
total drift: 0.044821 -0.030974 0.024941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3619675527 eV
energy without entropy= -292.3739690125 energy(sigma->0) = -292.36596804
d Force = 0.8056629E-03[ 0.622E-03, 0.989E-03] d Energy = 0.8251001E-03-0.194E-04
d Force = 0.5814408E+00[ 0.584E+00, 0.578E+00] d Ewald = 0.5814410E+00-0.152E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000825 1 .order -0.000806 -0.000989 -0.000622
(g-gl).g = 0.407E-02 g.g = 0.494E-02 gl.gl = 0.818E-02
g(Force) = 0.494E-02 g(Stress)= 0.000E+00 ortho = 0.505E-03
gamma = 0.49807
trial = 0.19043
opt step = 0.51297 (harmonic = 0.51297) maximal distance =0.00964922
next E = -292.362475 (d E = -0.00133)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3757008E-03 (-0.5706652E-01)
number of electron 139.9999955 magnetization
augmentation part 5.9252610 magnetization
free energy = -0.292361586590E+03 energy without entropy= -0.292373589129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.9300038E-03 (-0.1268921E-02)
number of electron 139.9999955 magnetization
augmentation part 5.9248715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
0.9425
free energy = -0.292362516594E+03 energy without entropy= -0.292374499248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.5276934E-04 (-0.2871723E-04)
number of electron 139.9999955 magnetization
augmentation part 5.9249206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
1.0075 2.0175
free energy = -0.292362463824E+03 energy without entropy= -0.292374450357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8764625E-04 (-0.1802375E-04)
number of electron 139.9999955 magnetization
augmentation part 5.9251594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
2.2073 0.9559 0.9559
free energy = -0.292362551470E+03 energy without entropy= -0.292374545994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7109639E-05 (-0.3673242E-05)
number of electron 139.9999955 magnetization
augmentation part 5.9251594 magnetization
free energy = -0.292362558580E+03 energy without entropy= -0.292374547897E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3758 2 -60.4670 3 -60.4541 4 -62.3634 5 -60.3449
6 -60.4575 7 -60.4705 8 -60.3652 9 -62.3896 10 -62.3749
11 -60.4010 12 -59.2137 13 -59.1511 14 -60.4948 15 -59.1755
16 -59.1954 17 -60.3834 18 -58.9984 19 -59.0312 20 -58.9301
21 -59.0410 22 -59.0548 23 -75.6129 24 -75.8884 25 -81.5076
26 -80.9733 27 -80.9671 28 -81.0605 29 -81.0495 30 -43.2056
31 -43.2154 32 -42.3154 33 -42.4237 34 -42.5642 35 -42.3117
36 -42.3276 37 -42.2647 38 -42.2874 39 -42.4981 40 -45.4758
41 -42.2095
E-fermi : -5.7402 XC(G=0): -0.1229 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4556 2.00000
2 -27.3625 2.00000
3 -26.9901 2.00000
4 -26.9249 2.00000
5 -26.8935 2.00000
6 -24.7725 2.00000
7 -24.5437 2.00000
8 -22.8719 2.00000
9 -21.7741 2.00000
10 -21.3927 2.00000
11 -20.7035 2.00000
12 -20.1322 2.00000
13 -19.2534 2.00000
14 -18.9535 2.00000
15 -18.7053 2.00000
16 -18.5027 2.00000
17 -17.6683 2.00000
18 -17.6141 2.00000
19 -16.8320 2.00000
20 -16.0858 2.00000
21 -15.9752 2.00000
22 -15.3664 2.00000
23 -15.2803 2.00000
24 -15.0843 2.00000
25 -14.9611 2.00000
26 -14.4125 2.00000
27 -13.7798 2.00000
28 -13.6377 2.00000
29 -13.2930 2.00000
30 -12.9211 2.00000
31 -12.5277 2.00000
32 -12.3975 2.00000
33 -12.2113 2.00000
34 -11.9772 2.00000
35 -11.9231 2.00000
36 -11.8680 2.00000
37 -11.8155 2.00000
38 -11.5088 2.00000
39 -11.3965 2.00000
40 -11.2132 2.00000
41 -11.1881 2.00000
42 -11.0572 2.00000
43 -10.9648 2.00000
44 -10.8057 2.00000
45 -10.6887 2.00000
46 -10.5621 2.00000
47 -10.4834 2.00000
48 -10.3797 2.00000
49 -10.3586 2.00000
50 -10.1890 2.00000
51 -10.1191 2.00000
52 -9.8856 2.00000
53 -9.4657 2.00000
54 -9.1465 2.00000
55 -8.9741 2.00000
56 -8.8623 2.00000
57 -8.5359 2.00000
58 -8.0595 2.00000
59 -7.8689 2.00000
60 -7.7718 2.00000
61 -7.6252 2.00000
62 -7.4056 2.00000
63 -7.2492 2.00000
64 -7.1191 2.00000
65 -6.7695 2.00000
66 -6.7270 2.00000
67 -6.6531 2.00000
68 -6.5446 2.00000
69 -6.2775 2.00097
70 -5.9081 1.99903
71 -4.2900 -0.00000
72 -3.2745 -0.00000
73 -2.9763 -0.00000
74 -1.7251 -0.00000
75 -1.5510 -0.00000
76 -1.3318 -0.00000
77 -1.2896 -0.00000
78 -0.8109 -0.00000
79 -0.5932 -0.00000
80 -0.4457 -0.00000
81 -0.2404 0.00000
82 -0.1813 0.00000
83 -0.1488 0.00000
84 -0.1091 0.00000
85 -0.0515 0.00000
86 -0.0374 0.00000
87 0.0104 0.00000
88 0.0440 0.00000
89 0.0733 0.00000
90 0.0908 0.00000
91 0.1018 0.00000
92 0.1133 0.00000
93 0.1174 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.019
-0.000 -0.000 -0.003 8.953 0.010 0.004 -19.677 -0.013
0.009 0.012 -0.010 0.010 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.985 -4.278 -0.069 -0.185 -0.562 -0.012 -0.042 -0.126
-4.278 2.191 0.095 0.106 0.371 0.009 0.027 0.080
-0.069 0.095 1.587 -0.154 0.006 0.147 -0.028 -0.011
-0.185 0.106 -0.154 1.272 0.288 -0.028 0.102 0.049
-0.562 0.371 0.006 0.288 1.905 -0.011 0.049 0.197
-0.012 0.009 0.147 -0.028 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.010 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10307.87886 11822.84740 86.45040 4792.04697 -3486.32796 760.61890
Hartree 11216.30092 12841.27372 3093.74946 4628.53544 -2614.14216 308.18096
E(xc) -555.18396 -556.15222 -564.49390 -0.46541 -4.05384 2.41939
Local -23022.84496-26203.03834 -4833.06632 -9456.84914 6025.82349 -1024.67304
n-local -261.32031 -259.54418 -246.66867 3.76192 6.67424 -7.78596
augment 27.56752 29.45280 27.15793 1.75339 0.45075 0.13880
Kinetic 2279.54883 2316.99601 2428.00284 31.58146 70.99964 -38.97041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6532400 -6.7649444 -7.4684065 0.3646371 -0.5758379 -0.0713639
in kB -0.1665573 -0.1693538 -0.1869642 0.0091283 -0.0144155 -0.0017865
external PRESSURE = -0.1742918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.436E+02 0.290E+02 -.109E+03 -.400E+02 -.292E+02 -.254E+01 -.354E+01 0.246E+00 0.902E-03 -.192E-02 0.945E-04
0.122E+03 -.193E+01 0.504E+02 -.122E+03 0.293E+01 -.509E+02 0.324E+00 -.980E+00 0.424E+00 0.196E-02 -.609E-03 0.745E-03
-.425E+02 0.111E+03 -.467E+02 0.436E+02 -.111E+03 0.470E+02 -.101E+01 -.292E-01 -.306E+00 0.297E-03 -.119E-02 0.823E-03
0.563E+01 0.119E+03 -.353E+02 -.310E+01 -.116E+03 0.350E+02 -.257E+01 -.351E+01 0.231E+00 0.139E-02 -.176E-02 -.398E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.243E+01 0.171E+01 -.152E+01 0.613E-04 -.414E-03 0.232E-02
-.527E+02 0.101E+03 -.482E+02 0.530E+02 -.102E+03 0.485E+02 -.278E+00 0.114E+01 -.345E+00 -.972E-03 0.767E-03 0.344E-02
0.116E+03 -.165E+02 0.537E+02 -.117E+03 0.164E+02 -.541E+02 0.118E+01 0.102E+00 0.377E+00 0.165E-03 0.197E-02 0.199E-02
0.206E+03 -.772E+02 0.107E+03 -.209E+03 0.788E+02 -.108E+03 0.246E+01 -.163E+01 0.150E+01 0.499E-03 0.661E-03 0.741E-03
0.961E+02 -.908E+01 0.429E+02 -.981E+02 0.522E+01 -.426E+02 0.204E+01 0.386E+01 -.264E+00 -.121E-02 -.519E-03 0.127E-02
-.367E+02 0.834E+02 -.465E+02 0.338E+02 -.866E+02 0.463E+02 0.295E+01 0.321E+01 0.215E+00 -.278E-02 -.113E-04 0.448E-02
-.189E+02 -.464E+02 -.101E+02 0.227E+02 0.519E+02 0.101E+02 -.388E+01 -.552E+01 0.566E-01 -.493E-03 0.231E-02 0.259E-03
0.160E+03 -.150E+03 0.885E+01 -.162E+03 0.152E+03 -.907E+01 0.250E+01 -.121E+01 0.230E+00 -.113E-02 0.128E-02 0.249E-02
0.135E+03 -.210E+03 0.327E+01 -.136E+03 0.212E+03 -.371E+01 0.735E+00 -.149E+01 0.436E+00 -.200E-02 0.155E-02 0.168E-02
0.974E+00 -.581E+02 -.608E+02 -.473E+01 0.527E+02 0.604E+02 0.373E+01 0.543E+01 0.425E+00 -.254E-02 -.125E-02 -.109E-02
-.196E+03 0.490E+02 -.837E+02 0.197E+03 -.493E+02 0.843E+02 -.138E+01 0.312E+00 -.636E+00 0.373E-03 -.267E-03 -.255E-02
-.170E+03 0.946E+02 -.446E+02 0.172E+03 -.967E+02 0.450E+02 -.187E+01 0.209E+01 -.320E+00 -.847E-04 0.582E-03 -.237E-02
-.800E+02 -.101E+03 0.658E+01 0.842E+02 0.101E+03 -.120E+02 -.426E+01 -.622E+00 0.540E+01 0.270E-02 0.123E-02 -.575E-02
0.756E+02 -.206E+03 0.815E+02 -.768E+02 0.207E+03 -.819E+02 0.117E+01 -.959E+00 0.400E+00 0.614E-03 -.111E-03 -.377E-02
-.191E+02 -.183E+03 0.183E+03 0.193E+02 0.184E+03 -.184E+03 -.105E+00 -.677E+00 0.903E+00 0.753E-03 0.486E-03 0.190E-03
-.177E+03 -.675E+02 0.182E+03 0.177E+03 0.677E+02 -.183E+03 -.651E+00 -.148E+00 0.909E+00 0.106E-02 0.388E-02 0.248E-02
-.239E+03 0.575E+02 0.547E+02 0.240E+03 -.579E+02 -.552E+02 -.966E+00 0.374E+00 0.464E+00 0.203E-02 0.456E-02 0.479E-03
-.189E+03 0.623E+02 -.698E+02 0.190E+03 -.630E+02 0.707E+02 -.915E+00 0.736E+00 -.804E+00 0.190E-02 0.251E-02 -.187E-02
0.210E+03 0.291E+03 -.173E+02 -.212E+03 -.293E+03 0.173E+02 0.129E+01 0.188E+01 0.322E-02 0.143E-02 -.393E-02 -.872E-03
-.272E+02 -.512E+02 -.302E+01 0.284E+02 0.530E+02 0.280E+01 -.114E+01 -.171E+01 0.219E+00 -.448E-02 -.740E-03 0.257E-02
-.284E+02 -.303E+03 -.248E+03 0.233E+02 0.335E+03 0.277E+03 0.515E+01 -.317E+02 -.293E+02 -.110E-02 -.222E-02 -.716E-03
0.472E+03 0.455E+01 0.174E+03 -.523E+03 0.658E+01 -.196E+03 0.505E+02 -.112E+02 0.222E+02 -.319E-02 -.823E-03 -.148E-02
-.155E+03 0.433E+03 -.202E+03 0.183E+03 -.475E+03 0.227E+03 -.281E+02 0.421E+02 -.246E+02 0.963E-03 -.103E-02 -.655E-02
0.339E+03 -.302E+03 0.247E+03 -.368E+03 0.342E+03 -.273E+03 0.291E+02 -.402E+02 0.257E+02 0.173E-02 -.332E-02 -.331E-03
-.391E+03 0.213E+03 -.258E+03 0.438E+03 -.227E+03 0.283E+03 -.476E+02 0.138E+02 -.255E+02 -.113E-01 0.498E-02 0.196E-01
-.682E+02 0.619E+02 -.453E+02 0.726E+02 -.649E+02 0.479E+02 -.438E+01 0.300E+01 -.263E+01 -.321E-03 -.117E-03 0.242E-04
0.823E+02 -.424E+02 0.449E+02 -.867E+02 0.455E+02 -.475E+02 0.436E+01 -.305E+01 0.260E+01 -.411E-04 0.160E-03 0.889E-04
0.793E+02 -.548E+02 0.900E+01 -.852E+02 0.554E+02 -.101E+02 0.587E+01 -.512E+00 0.110E+01 -.251E-04 0.319E-03 0.386E-03
0.528E+02 -.895E+02 0.859E+01 -.550E+02 0.947E+02 -.951E+01 0.224E+01 -.523E+01 0.931E+00 -.194E-03 0.218E-03 0.169E-03
-.890E+02 0.245E+02 -.343E+02 0.946E+02 -.251E+02 0.354E+02 -.563E+01 0.618E+00 -.116E+01 0.547E-03 -.329E-04 -.303E-03
-.741E+02 0.563E+02 -.152E+02 0.766E+02 -.617E+02 0.163E+02 -.240E+01 0.540E+01 -.111E+01 0.425E-03 -.374E-04 -.356E-03
0.584E+02 -.736E+02 0.153E+02 -.633E+02 0.766E+02 -.149E+02 0.492E+01 -.297E+01 -.389E+00 0.262E-03 -.143E-03 -.356E-03
0.727E+01 -.674E+02 0.681E+02 -.845E+01 0.713E+02 -.721E+02 0.118E+01 -.389E+01 0.406E+01 0.231E-03 -.403E-03 0.577E-03
-.868E+02 0.372E+02 0.119E+02 0.917E+02 -.403E+02 -.121E+02 -.483E+01 0.311E+01 0.262E+00 0.146E-03 0.516E-03 0.247E-03
-.610E+02 0.425E+02 -.518E+02 0.623E+02 -.462E+02 0.559E+02 -.129E+01 0.379E+01 -.415E+01 0.419E-03 -.110E-03 0.158E-03
0.744E+02 0.102E+03 -.701E+01 -.789E+02 -.108E+03 0.744E+01 0.442E+01 0.606E+01 -.429E+00 0.308E-03 -.379E-04 0.570E-06
-.635E+02 -.193E+02 0.691E+02 0.672E+02 0.201E+02 -.734E+02 -.372E+01 -.825E+00 0.428E+01 -.100E-03 0.332E-03 0.728E-03
-----------------------------------------------------------------------------------------------
-.403E+01 0.228E+02 0.199E+02 -.384E-12 -.156E-12 -.199E-12 0.409E+01 -.228E+02 -.199E+02 -.108E-01 0.732E-02 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27268 5.57119 0.24970 0.023678 -0.000774 0.005572
20.45174 6.48507 0.38392 -0.025687 0.020902 -0.025213
21.48975 5.77104 1.00450 0.073863 -0.003411 0.046306
21.01189 4.38286 1.28790 -0.042497 0.037230 -0.032648
22.72610 6.34403 1.29772 -0.069261 0.016814 -0.026273
22.84716 7.68178 0.93110 0.000680 -0.021830 0.033443
21.82185 8.39282 0.30280 -0.054591 -0.036494 -0.019634
20.58482 7.82127 0.00446 0.061058 -0.008405 0.040427
22.29915 9.78100 0.05691 0.034129 0.006035 0.024158
23.99613 8.59814 1.14386 0.009299 0.019363 -0.012744
24.44267 11.02833 0.59998 -0.037598 -0.042205 -0.000870
23.88605 12.30256 0.39816 -0.018903 0.030265 0.012187
24.70562 13.43099 0.39425 0.000757 -0.048036 -0.010373
26.08147 13.30619 0.60055 -0.026369 -0.014021 0.025460
26.63051 12.04456 0.84225 -0.006806 0.016110 -0.034834
25.82368 10.91122 0.82242 0.043535 -0.009233 0.016718
27.77535 14.60389 39.55154 -0.007081 0.009367 0.022660
27.48811 15.55201 38.56794 -0.041181 -0.015404 0.003322
28.38442 15.74903 37.51633 0.036133 0.032573 -0.014689
29.56140 14.99967 37.44630 0.043574 0.004841 -0.033279
29.84034 14.05521 38.43572 0.034733 0.033419 0.000787
28.95849 13.86257 39.50060 -0.030157 -0.013839 0.011157
19.69429 4.35488 0.80911 0.023440 0.016305 -0.008118
23.61884 9.85852 0.59527 0.014167 0.027996 0.002375
26.85459 14.46453 0.59973 0.015428 -0.026270 -0.055097
18.17204 5.79607 39.77113 0.016450 -0.032224 0.010463
21.60752 3.45936 1.82008 -0.013461 -0.018280 -0.001431
21.68255 10.67722 39.50199 -0.011050 -0.006033 -0.006322
25.05075 8.32064 1.69544 -0.018502 0.003110 0.001936
23.53205 5.79066 1.78154 -0.005497 0.007689 0.018414
19.78142 8.38263 39.52534 -0.005297 -0.015491 -0.012566
22.82039 12.40477 0.21222 0.003381 0.045092 0.022756
24.27751 14.41954 0.21666 0.022902 -0.024241 0.015977
27.69297 11.93383 1.05371 -0.022718 0.001425 -0.024031
26.26576 9.93746 1.00925 0.012293 0.003875 -0.000236
26.55630 16.11595 38.63717 0.017069 0.017522 -0.009021
28.15964 16.48890 36.74526 -0.005308 0.004994 0.011541
30.75712 13.46477 38.38780 0.025124 0.019200 0.005354
29.19321 13.14342 0.28399 0.017825 0.027925 0.012256
19.09659 3.53516 0.86728 -0.040424 -0.059369 0.000296
30.26940 15.15658 36.62993 -0.047130 -0.006491 -0.016186
-----------------------------------------------------------------------------------
total drift: 0.049887 -0.027880 0.027469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3625585801 eV
energy without entropy= -292.3745478972 energy(sigma->0) = -292.36655502
d Force = 0.5652519E-03[ 0.769E-04, 0.105E-02] d Energy = 0.5910274E-03-0.258E-04
d Force = 0.9986333E+00[ 0.101E+01, 0.990E+00] d Ewald = 0.9986338E+00-0.511E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3946486E-03 (-0.2879036E-01)
number of electron 139.9999953 magnetization
augmentation part 5.9255146 magnetization
free energy = -0.292362946119E+03 energy without entropy= -0.292374916402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4513696E-03 (-0.6306064E-03)
number of electron 139.9999953 magnetization
augmentation part 5.9250873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
0.9475
free energy = -0.292363397489E+03 energy without entropy= -0.292375356749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.2354870E-04 (-0.1552017E-04)
number of electron 139.9999953 magnetization
augmentation part 5.9252851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
1.0281 1.9239
free energy = -0.292363373940E+03 energy without entropy= -0.292375337466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4335663E-04 (-0.8927201E-05)
number of electron 139.9999953 magnetization
augmentation part 5.9254740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
2.2203 0.9604 0.9604
free energy = -0.292363417297E+03 energy without entropy= -0.292375387814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5743162E-05 (-0.1752711E-05)
number of electron 139.9999953 magnetization
augmentation part 5.9254740 magnetization
free energy = -0.292363423040E+03 energy without entropy= -0.292375391065E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3760 2 -60.4664 3 -60.4537 4 -62.3640 5 -60.3429
6 -60.4566 7 -60.4690 8 -60.3629 9 -62.3876 10 -62.3747
11 -60.4018 12 -59.2142 13 -59.1507 14 -60.4952 15 -59.1756
16 -59.1972 17 -60.3849 18 -58.9993 19 -59.0313 20 -58.9304
21 -59.0416 22 -59.0551 23 -75.6167 24 -75.8887 25 -81.5077
26 -80.9724 27 -80.9645 28 -81.0568 29 -81.0492 30 -43.2041
31 -43.2122 32 -42.3196 33 -42.4276 34 -42.5602 35 -42.3082
36 -42.3324 37 -42.2706 38 -42.2874 39 -42.4958 40 -45.4713
41 -42.2137
E-fermi : -5.7393 XC(G=0): -0.1226 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4555 2.00000
2 -27.3608 2.00000
3 -26.9889 2.00000
4 -26.9265 2.00000
5 -26.8899 2.00000
6 -24.7729 2.00000
7 -24.5444 2.00000
8 -22.8747 2.00000
9 -21.7745 2.00000
10 -21.3909 2.00000
11 -20.7032 2.00000
12 -20.1366 2.00000
13 -19.2543 2.00000
14 -18.9549 2.00000
15 -18.7036 2.00000
16 -18.5044 2.00000
17 -17.6692 2.00000
18 -17.6140 2.00000
19 -16.8326 2.00000
20 -16.0880 2.00000
21 -15.9774 2.00000
22 -15.3679 2.00000
23 -15.2787 2.00000
24 -15.0842 2.00000
25 -14.9632 2.00000
26 -14.4130 2.00000
27 -13.7820 2.00000
28 -13.6401 2.00000
29 -13.2947 2.00000
30 -12.9179 2.00000
31 -12.5290 2.00000
32 -12.3990 2.00000
33 -12.2120 2.00000
34 -11.9771 2.00000
35 -11.9222 2.00000
36 -11.8657 2.00000
37 -11.8200 2.00000
38 -11.5101 2.00000
39 -11.3971 2.00000
40 -11.2134 2.00000
41 -11.1853 2.00000
42 -11.0555 2.00000
43 -10.9646 2.00000
44 -10.8078 2.00000
45 -10.6906 2.00000
46 -10.5626 2.00000
47 -10.4828 2.00000
48 -10.3791 2.00000
49 -10.3583 2.00000
50 -10.1894 2.00000
51 -10.1197 2.00000
52 -9.8793 2.00000
53 -9.4654 2.00000
54 -9.1463 2.00000
55 -8.9742 2.00000
56 -8.8624 2.00000
57 -8.5370 2.00000
58 -8.0582 2.00000
59 -7.8670 2.00000
60 -7.7752 2.00000
61 -7.6248 2.00000
62 -7.4032 2.00000
63 -7.2477 2.00000
64 -7.1171 2.00000
65 -6.7690 2.00000
66 -6.7275 2.00000
67 -6.6529 2.00000
68 -6.5434 2.00000
69 -6.2791 2.00091
70 -5.9073 1.99909
71 -4.2911 -0.00000
72 -3.2711 -0.00000
73 -2.9757 -0.00000
74 -1.7251 -0.00000
75 -1.5510 -0.00000
76 -1.3330 -0.00000
77 -1.2910 -0.00000
78 -0.8114 -0.00000
79 -0.5939 -0.00000
80 -0.4489 -0.00000
81 -0.2405 0.00000
82 -0.1813 0.00000
83 -0.1499 0.00000
84 -0.1113 0.00000
85 -0.0514 0.00000
86 -0.0364 0.00000
87 0.0108 0.00000
88 0.0449 0.00000
89 0.0740 0.00000
90 0.0903 0.00000
91 0.1022 0.00000
92 0.1138 0.00000
93 0.1181 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.009
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.009 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.020
-0.000 -0.000 -0.003 8.953 0.009 0.004 -19.677 -0.013
0.009 0.011 -0.010 0.009 8.964 0.020 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.983 -4.277 -0.070 -0.185 -0.562 -0.012 -0.042 -0.126
-4.277 2.190 0.096 0.106 0.371 0.009 0.026 0.080
-0.070 0.096 1.587 -0.154 0.006 0.148 -0.028 -0.011
-0.185 0.106 -0.154 1.272 0.288 -0.028 0.102 0.049
-0.562 0.371 0.006 0.288 1.905 -0.011 0.049 0.197
-0.012 0.009 0.148 -0.028 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.102 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10306.77331 11822.33943 87.85122 4794.61238 -3487.20775 761.59166
Hartree 11215.15208 12840.88751 3095.02929 4629.95529 -2614.90832 308.90447
E(xc) -555.19036 -556.16077 -564.49999 -0.46057 -4.05453 2.42035
Local -23020.57307-26202.14669 -4835.74970 -9460.65131 6027.46114 -1026.34456
n-local -261.33258 -259.55730 -246.68720 3.76605 6.67536 -7.79823
augment 27.56876 29.45586 27.15563 1.75079 0.45334 0.13883
Kinetic 2279.58835 2317.07566 2428.01556 31.41306 71.01689 -38.93647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6136398 -6.7064407 -7.4853292 0.3856887 -0.5638666 -0.0239480
in kB -0.1655660 -0.1678892 -0.1873879 0.0096553 -0.0141158 -0.0005995
external PRESSURE = -0.1736144 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.435E+02 0.290E+02 -.109E+03 -.399E+02 -.293E+02 -.254E+01 -.353E+01 0.244E+00 0.786E-03 -.109E-02 -.759E-05
0.122E+03 -.174E+01 0.506E+02 -.122E+03 0.271E+01 -.510E+02 0.324E+00 -.990E+00 0.436E+00 0.183E-02 0.459E-03 0.466E-03
-.423E+02 0.111E+03 -.467E+02 0.434E+02 -.111E+03 0.471E+02 -.104E+01 -.290E-01 -.323E+00 0.103E-02 0.968E-03 0.478E-03
0.551E+01 0.119E+03 -.353E+02 -.295E+01 -.116E+03 0.350E+02 -.257E+01 -.351E+01 0.230E+00 0.948E-04 0.201E-03 -.880E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.242E+01 0.171E+01 -.150E+01 -.152E-02 0.832E-03 0.727E-03
-.527E+02 0.101E+03 -.484E+02 0.530E+02 -.102E+03 0.487E+02 -.285E+00 0.115E+01 -.360E+00 -.168E-02 0.172E-03 0.213E-02
0.116E+03 -.165E+02 0.536E+02 -.117E+03 0.164E+02 -.540E+02 0.119E+01 0.973E-01 0.390E+00 -.305E-03 -.208E-03 0.177E-02
0.206E+03 -.771E+02 0.107E+03 -.209E+03 0.787E+02 -.108E+03 0.244E+01 -.163E+01 0.149E+01 0.184E-02 -.147E-03 0.139E-02
0.960E+02 -.918E+01 0.430E+02 -.981E+02 0.534E+01 -.427E+02 0.204E+01 0.386E+01 -.268E+00 0.337E-03 -.348E-03 0.158E-02
-.368E+02 0.833E+02 -.465E+02 0.339E+02 -.865E+02 0.463E+02 0.295E+01 0.321E+01 0.225E+00 -.200E-02 0.925E-03 0.259E-02
-.190E+02 -.465E+02 -.998E+01 0.229E+02 0.519E+02 0.992E+01 -.388E+01 -.553E+01 0.702E-01 -.117E-02 0.748E-03 0.398E-03
0.160E+03 -.150E+03 0.865E+01 -.162E+03 0.152E+03 -.886E+01 0.251E+01 -.122E+01 0.220E+00 -.802E-03 0.181E-02 0.213E-02
0.135E+03 -.210E+03 0.326E+01 -.136E+03 0.212E+03 -.371E+01 0.737E+00 -.149E+01 0.449E+00 -.148E-02 0.174E-03 0.160E-02
0.103E+01 -.582E+02 -.610E+02 -.478E+01 0.527E+02 0.606E+02 0.375E+01 0.543E+01 0.407E+00 -.274E-02 -.219E-02 -.472E-03
-.196E+03 0.491E+02 -.834E+02 0.198E+03 -.494E+02 0.840E+02 -.138E+01 0.299E+00 -.618E+00 -.405E-03 -.949E-05 -.184E-02
-.170E+03 0.948E+02 -.445E+02 0.172E+03 -.969E+02 0.448E+02 -.188E+01 0.208E+01 -.326E+00 0.549E-03 0.206E-03 -.146E-02
-.799E+02 -.101E+03 0.666E+01 0.842E+02 0.102E+03 -.120E+02 -.426E+01 -.640E+00 0.540E+01 0.955E-03 0.392E-03 -.296E-02
0.757E+02 -.206E+03 0.816E+02 -.769E+02 0.207E+03 -.820E+02 0.119E+01 -.950E+00 0.405E+00 -.958E-03 0.365E-03 -.216E-02
-.191E+02 -.183E+03 0.183E+03 0.192E+02 0.184E+03 -.184E+03 -.111E+00 -.691E+00 0.908E+00 0.790E-03 0.132E-02 -.989E-03
-.177E+03 -.677E+02 0.182E+03 0.177E+03 0.678E+02 -.183E+03 -.655E+00 -.145E+00 0.919E+00 0.185E-02 0.308E-02 0.490E-03
-.239E+03 0.573E+02 0.545E+02 0.240E+03 -.577E+02 -.550E+02 -.973E+00 0.367E+00 0.462E+00 0.250E-02 0.323E-02 -.446E-04
-.189E+03 0.623E+02 -.697E+02 0.190E+03 -.630E+02 0.705E+02 -.902E+00 0.743E+00 -.798E+00 0.871E-03 0.117E-02 -.509E-04
0.210E+03 0.291E+03 -.172E+02 -.212E+03 -.293E+03 0.171E+02 0.130E+01 0.189E+01 0.375E-02 0.105E-02 -.991E-03 -.119E-02
-.273E+02 -.513E+02 -.304E+01 0.285E+02 0.531E+02 0.283E+01 -.115E+01 -.172E+01 0.213E+00 -.183E-02 0.800E-03 0.217E-02
-.286E+02 -.303E+03 -.248E+03 0.236E+02 0.335E+03 0.277E+03 0.509E+01 -.316E+02 -.293E+02 -.117E-02 -.244E-02 -.124E-02
0.472E+03 0.451E+01 0.173E+03 -.523E+03 0.663E+01 -.196E+03 0.505E+02 -.112E+02 0.222E+02 -.175E-02 -.930E-03 -.102E-02
-.155E+03 0.433E+03 -.202E+03 0.183E+03 -.475E+03 0.226E+03 -.281E+02 0.421E+02 -.246E+02 0.878E-03 -.134E-02 -.348E-02
0.339E+03 -.302E+03 0.248E+03 -.368E+03 0.342E+03 -.274E+03 0.291E+02 -.401E+02 0.257E+02 0.125E-02 -.115E-02 -.268E-03
-.391E+03 0.213E+03 -.259E+03 0.438E+03 -.227E+03 0.284E+03 -.475E+02 0.138E+02 -.256E+02 -.760E-02 0.389E-02 0.120E-01
-.682E+02 0.619E+02 -.453E+02 0.726E+02 -.649E+02 0.480E+02 -.438E+01 0.300E+01 -.263E+01 -.313E-03 0.137E-03 -.966E-04
0.823E+02 -.424E+02 0.449E+02 -.867E+02 0.454E+02 -.475E+02 0.436E+01 -.305E+01 0.260E+01 0.900E-04 -.102E-05 0.174E-03
0.794E+02 -.548E+02 0.891E+01 -.853E+02 0.554E+02 -.999E+01 0.587E+01 -.513E+00 0.109E+01 0.230E-03 0.260E-03 0.421E-03
0.528E+02 -.896E+02 0.847E+01 -.550E+02 0.948E+02 -.939E+01 0.225E+01 -.524E+01 0.923E+00 -.166E-03 -.273E-04 0.232E-03
-.890E+02 0.245E+02 -.342E+02 0.946E+02 -.251E+02 0.353E+02 -.563E+01 0.620E+00 -.115E+01 0.143E-03 -.730E-04 -.187E-03
-.741E+02 0.563E+02 -.151E+02 0.765E+02 -.617E+02 0.162E+02 -.239E+01 0.539E+01 -.110E+01 0.222E-03 0.483E-04 -.282E-03
0.585E+02 -.736E+02 0.153E+02 -.634E+02 0.766E+02 -.149E+02 0.492E+01 -.297E+01 -.385E+00 -.536E-04 -.359E-04 -.159E-03
0.730E+01 -.674E+02 0.681E+02 -.849E+01 0.713E+02 -.722E+02 0.118E+01 -.389E+01 0.407E+01 0.185E-03 -.162E-03 0.266E-03
-.868E+02 0.372E+02 0.119E+02 0.917E+02 -.403E+02 -.121E+02 -.483E+01 0.311E+01 0.261E+00 0.282E-03 0.339E-03 0.121E-03
-.610E+02 0.424E+02 -.518E+02 0.623E+02 -.462E+02 0.559E+02 -.129E+01 0.378E+01 -.415E+01 0.194E-03 -.211E-03 0.340E-03
0.744E+02 0.102E+03 -.696E+01 -.788E+02 -.108E+03 0.739E+01 0.441E+01 0.604E+01 -.426E+00 0.581E-04 0.303E-04 -.699E-04
-.636E+02 -.193E+02 0.691E+02 0.673E+02 0.202E+02 -.734E+02 -.373E+01 -.831E+00 0.428E+01 -.478E-04 0.268E-03 0.482E-03
-----------------------------------------------------------------------------------------------
-.407E+01 0.228E+02 0.199E+02 0.853E-13 0.249E-12 -.142E-12 0.412E+01 -.228E+02 -.199E+02 -.798E-02 0.105E-01 0.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27291 5.57070 0.24960 0.019950 0.018883 -0.004532
20.45216 6.48508 0.38372 -0.015902 -0.014589 -0.003985
21.49038 5.77069 1.00511 0.008991 -0.001396 0.015479
21.01176 4.38246 1.28712 -0.015717 0.015055 -0.013920
22.72540 6.34421 1.29825 -0.029978 0.003462 -0.000973
22.84682 7.68161 0.93281 -0.021009 0.014155 0.005939
21.82148 8.39279 0.30329 -0.003576 -0.049371 0.008229
20.58568 7.82111 0.00503 0.014896 -0.010109 0.019223
22.29916 9.78008 0.05731 0.025605 0.027662 0.012885
23.99505 8.59853 1.14572 0.012835 0.015460 -0.003279
24.44208 11.02829 0.59995 -0.015233 -0.042191 0.007997
23.88542 12.30286 0.39924 -0.010708 0.002569 0.012475
24.70525 13.43056 0.39480 0.004439 -0.039169 -0.002943
26.08088 13.30557 0.60061 -0.005302 -0.016377 0.010864
26.63047 12.04412 0.84093 0.007161 -0.002236 -0.022198
25.82383 10.91065 0.82184 0.022603 -0.021600 0.011232
27.77515 14.60399 39.55072 -0.004788 -0.001603 0.007602
27.48737 15.55156 38.56647 -0.012205 -0.019236 -0.001948
28.38482 15.74997 37.51547 0.028756 0.009010 0.011346
29.56256 15.00169 37.44577 0.030080 0.005611 -0.016471
29.84161 14.05737 38.43532 0.024579 0.029224 0.008494
28.95884 13.86335 39.49960 -0.019357 -0.010261 0.009783
19.69452 4.35448 0.80845 0.002307 -0.006190 -0.008190
23.61824 9.85862 0.59594 0.017585 0.016030 0.004954
26.85494 14.46298 0.59885 0.009555 -0.004174 -0.046841
18.17209 5.79572 39.77122 0.022950 -0.034216 0.013452
21.60732 3.45823 1.81889 -0.023093 -0.001124 -0.010382
21.68260 10.67582 39.50144 -0.011029 -0.000516 -0.008128
25.04857 8.32157 1.69949 -0.008868 0.005281 0.001072
23.53111 5.79094 1.78238 -0.000656 0.005815 0.020362
19.78189 8.38168 39.52537 -0.001757 -0.013781 -0.011492
22.81997 12.40514 0.21428 -0.009633 0.046075 0.020363
24.27737 14.41903 0.21889 0.017691 -0.011036 0.010962
27.69338 11.93302 1.05253 -0.037798 0.006517 -0.029913
26.26587 9.93612 1.00837 0.004364 0.022636 -0.003813
26.55593 16.11521 38.63491 0.001107 0.023888 -0.007427
28.15971 16.48890 36.74458 -0.010391 0.021737 -0.003322
30.75867 13.46735 38.38754 0.025366 0.019657 0.006946
29.19405 13.14448 0.28341 0.016141 0.030990 0.006136
19.09624 3.53428 0.86631 -0.020418 -0.035375 -0.000856
30.27077 15.15954 36.63025 -0.039544 -0.005164 -0.025183
-----------------------------------------------------------------------------------
total drift: 0.047859 -0.022467 0.031687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3634230397 eV
energy without entropy= -292.3753910648 energy(sigma->0) = -292.36741238
d Force = 0.8453674E-03[ 0.614E-03, 0.108E-02] d Energy = 0.8644596E-03-0.191E-04
d Force = 0.2128408E+00[ 0.218E+00, 0.208E+00] d Ewald = 0.2128409E+00-0.542E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000864 1 .order -0.000845 -0.001077 -0.000614
(g-gl).g = 0.415E-02 g.g = 0.402E-02 gl.gl = 0.494E-02
g(Force) = 0.402E-02 g(Stress)= 0.000E+00 ortho = 0.239E-03
gamma = 0.83939
trial = 0.25494
opt step = 0.59295 (harmonic = 0.59295) maximal distance =0.00941769
next E = -292.363811 (d E = -0.00125)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.4032172E-03 (-0.5059184E-01)
number of electron 139.9999953 magnetization
augmentation part 5.9260317 magnetization
free energy = -0.292363014079E+03 energy without entropy= -0.292374960671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7799240E-03 (-0.1103385E-02)
number of electron 139.9999953 magnetization
augmentation part 5.9254763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
0.9492
free energy = -0.292363794003E+03 energy without entropy= -0.292375726891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.4284009E-04 (-0.2746057E-04)
number of electron 139.9999953 magnetization
augmentation part 5.9257151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0330 1.9135
free energy = -0.292363751163E+03 energy without entropy= -0.292375689214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7517484E-04 (-0.1554241E-04)
number of electron 139.9999953 magnetization
augmentation part 5.9259565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.2169 0.9613 0.9613
free energy = -0.292363826338E+03 energy without entropy= -0.292375773530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8474173E-05 (-0.3109061E-05)
number of electron 139.9999953 magnetization
augmentation part 5.9259565 magnetization
free energy = -0.292363834812E+03 energy without entropy= -0.292375779269E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3767 2 -60.4660 3 -60.4536 4 -62.3647 5 -60.3406
6 -60.4557 7 -60.4673 8 -60.3603 9 -62.3847 10 -62.3744
11 -60.4031 12 -59.2154 13 -59.1506 14 -60.4965 15 -59.1764
16 -59.2002 17 -60.3867 18 -59.0000 19 -59.0308 20 -58.9304
21 -59.0419 22 -59.0555 23 -75.6217 24 -75.8895 25 -81.5084
26 -80.9715 27 -80.9611 28 -81.0519 29 -81.0488 30 -43.2021
31 -43.2080 32 -42.3256 33 -42.4328 34 -42.5553 35 -42.3043
36 -42.3387 37 -42.2782 38 -42.2871 39 -42.4926 40 -45.4654
41 -42.2190
E-fermi : -5.7384 XC(G=0): -0.1227 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4554 2.00000
2 -27.3588 2.00000
3 -26.9873 2.00000
4 -26.9289 2.00000
5 -26.8852 2.00000
6 -24.7737 2.00000
7 -24.5454 2.00000
8 -22.8787 2.00000
9 -21.7754 2.00000
10 -21.3883 2.00000
11 -20.7030 2.00000
12 -20.1428 2.00000
13 -19.2556 2.00000
14 -18.9572 2.00000
15 -18.7009 2.00000
16 -18.5066 2.00000
17 -17.6705 2.00000
18 -17.6141 2.00000
19 -16.8337 2.00000
20 -16.0912 2.00000
21 -15.9805 2.00000
22 -15.3698 2.00000
23 -15.2766 2.00000
24 -15.0841 2.00000
25 -14.9659 2.00000
26 -14.4139 2.00000
27 -13.7851 2.00000
28 -13.6434 2.00000
29 -13.2971 2.00000
30 -12.9138 2.00000
31 -12.5309 2.00000
32 -12.4008 2.00000
33 -12.2130 2.00000
34 -11.9772 2.00000
35 -11.9211 2.00000
36 -11.8628 2.00000
37 -11.8262 2.00000
38 -11.5120 2.00000
39 -11.3980 2.00000
40 -11.2139 2.00000
41 -11.1819 2.00000
42 -11.0535 2.00000
43 -10.9645 2.00000
44 -10.8105 2.00000
45 -10.6934 2.00000
46 -10.5633 2.00000
47 -10.4822 2.00000
48 -10.3786 2.00000
49 -10.3575 2.00000
50 -10.1902 2.00000
51 -10.1206 2.00000
52 -9.8712 2.00000
53 -9.4652 2.00000
54 -9.1462 2.00000
55 -8.9740 2.00000
56 -8.8623 2.00000
57 -8.5383 2.00000
58 -8.0567 2.00000
59 -7.8646 2.00000
60 -7.7802 2.00000
61 -7.6244 2.00000
62 -7.4003 2.00000
63 -7.2460 2.00000
64 -7.1146 2.00000
65 -6.7684 2.00000
66 -6.7284 2.00000
67 -6.6528 2.00000
68 -6.5416 2.00000
69 -6.2811 2.00085
70 -5.9064 1.99915
71 -4.2927 -0.00000
72 -3.2668 -0.00000
73 -2.9749 -0.00000
74 -1.7251 -0.00000
75 -1.5513 -0.00000
76 -1.3345 -0.00000
77 -1.2926 -0.00000
78 -0.8120 -0.00000
79 -0.5946 -0.00000
80 -0.4521 -0.00000
81 -0.2406 0.00000
82 -0.1815 0.00000
83 -0.1514 0.00000
84 -0.1145 0.00000
85 -0.0516 0.00000
86 -0.0346 0.00000
87 0.0108 0.00000
88 0.0460 0.00000
89 0.0745 0.00000
90 0.0894 0.00000
91 0.1024 0.00000
92 0.1137 0.00000
93 0.1183 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.953 0.009
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.009 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.663 0.004 0.020
-0.000 -0.001 -0.003 8.953 0.009 0.004 -19.678 -0.013
0.009 0.011 -0.010 0.009 8.964 0.020 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.981 -4.275 -0.072 -0.184 -0.562 -0.012 -0.042 -0.126
-4.275 2.189 0.097 0.106 0.371 0.009 0.026 0.080
-0.072 0.097 1.588 -0.154 0.005 0.148 -0.028 -0.011
-0.184 0.106 -0.154 1.272 0.288 -0.028 0.102 0.049
-0.562 0.371 0.005 0.288 1.904 -0.011 0.049 0.197
-0.012 0.009 0.148 -0.028 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.102 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10305.28709 11821.65496 89.72454 4798.01316 -3488.35670 762.87509
Hartree 11213.62425 12840.37210 3096.73484 4631.84479 -2615.90894 309.85838
E(xc) -555.19866 -556.17189 -564.50783 -0.45411 -4.05544 2.42166
Local -23017.53559-26200.95039 -4839.32851 -9465.70100 6029.59910 -1028.54840
n-local -261.35408 -259.57490 -246.71587 3.76714 6.67386 -7.81326
augment 27.57067 29.46023 27.15297 1.74724 0.45679 0.13884
Kinetic 2279.64184 2317.18105 2428.03186 31.18733 71.03899 -38.89074
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5646370 -6.6289936 -7.5081450 0.4045545 -0.5523533 0.0415629
in kB -0.1643393 -0.1659504 -0.1879591 0.0101276 -0.0138276 0.0010405
external PRESSURE = -0.1727496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.434E+02 0.291E+02 -.109E+03 -.398E+02 -.293E+02 -.254E+01 -.353E+01 0.241E+00 0.899E-03 -.124E-02 -.795E-04
0.122E+03 -.148E+01 0.507E+02 -.122E+03 0.242E+01 -.511E+02 0.324E+00 -.100E+01 0.451E+00 0.238E-02 0.813E-03 0.544E-03
-.421E+02 0.111E+03 -.469E+02 0.431E+02 -.111E+03 0.472E+02 -.106E+01 -.285E-01 -.345E+00 0.131E-02 0.162E-02 0.520E-03
0.533E+01 0.119E+03 -.353E+02 -.274E+01 -.116E+03 0.351E+02 -.257E+01 -.351E+01 0.229E+00 -.310E-04 0.565E-03 -.129E-02
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.240E+01 0.170E+01 -.149E+01 -.202E-02 0.149E-02 0.889E-03
-.527E+02 0.101E+03 -.487E+02 0.529E+02 -.102E+03 0.490E+02 -.294E+00 0.116E+01 -.383E+00 -.208E-02 0.469E-03 0.285E-02
0.115E+03 -.165E+02 0.536E+02 -.117E+03 0.163E+02 -.539E+02 0.121E+01 0.894E-01 0.407E+00 -.324E-03 -.218E-03 0.233E-02
0.207E+03 -.770E+02 0.107E+03 -.209E+03 0.786E+02 -.108E+03 0.241E+01 -.163E+01 0.147E+01 0.244E-02 -.155E-03 0.178E-02
0.960E+02 -.931E+01 0.430E+02 -.980E+02 0.550E+01 -.427E+02 0.204E+01 0.387E+01 -.271E+00 0.557E-03 -.437E-03 0.209E-02
-.369E+02 0.831E+02 -.464E+02 0.340E+02 -.863E+02 0.462E+02 0.295E+01 0.320E+01 0.240E+00 -.261E-02 0.139E-02 0.353E-02
-.192E+02 -.465E+02 -.977E+01 0.231E+02 0.520E+02 0.970E+01 -.388E+01 -.553E+01 0.881E-01 -.158E-02 0.798E-03 0.674E-03
0.160E+03 -.150E+03 0.837E+01 -.163E+03 0.152E+03 -.857E+01 0.251E+01 -.124E+01 0.207E+00 -.111E-02 0.216E-02 0.289E-02
0.135E+03 -.210E+03 0.325E+01 -.136E+03 0.212E+03 -.371E+01 0.741E+00 -.148E+01 0.467E+00 -.211E-02 0.109E-03 0.227E-02
0.110E+01 -.583E+02 -.611E+02 -.485E+01 0.528E+02 0.607E+02 0.378E+01 0.543E+01 0.382E+00 -.370E-02 -.287E-02 -.232E-03
-.196E+03 0.493E+02 -.829E+02 0.198E+03 -.496E+02 0.835E+02 -.137E+01 0.282E+00 -.593E+00 -.653E-03 -.307E-03 -.205E-02
-.170E+03 0.950E+02 -.442E+02 0.172E+03 -.971E+02 0.446E+02 -.189E+01 0.207E+01 -.335E+00 0.579E-03 0.116E-03 -.166E-02
-.798E+02 -.101E+03 0.678E+01 0.841E+02 0.102E+03 -.122E+02 -.427E+01 -.664E+00 0.539E+01 0.884E-03 0.522E-03 -.336E-02
0.759E+02 -.206E+03 0.819E+02 -.771E+02 0.206E+03 -.823E+02 0.121E+01 -.939E+00 0.412E+00 -.148E-02 0.540E-03 -.268E-02
-.190E+02 -.183E+03 0.183E+03 0.191E+02 0.184E+03 -.183E+03 -.118E+00 -.710E+00 0.913E+00 0.935E-03 0.174E-02 -.135E-02
-.177E+03 -.678E+02 0.182E+03 0.177E+03 0.680E+02 -.183E+03 -.662E+00 -.141E+00 0.934E+00 0.238E-02 0.395E-02 0.556E-03
-.239E+03 0.571E+02 0.543E+02 0.240E+03 -.574E+02 -.547E+02 -.981E+00 0.354E+00 0.459E+00 0.323E-02 0.413E-02 -.450E-04
-.189E+03 0.623E+02 -.695E+02 0.190E+03 -.631E+02 0.703E+02 -.884E+00 0.754E+00 -.790E+00 0.106E-02 0.138E-02 0.190E-03
0.210E+03 0.291E+03 -.170E+02 -.212E+03 -.293E+03 0.170E+02 0.131E+01 0.192E+01 0.422E-02 0.104E-02 -.116E-02 -.168E-02
-.275E+02 -.514E+02 -.307E+01 0.287E+02 0.532E+02 0.287E+01 -.116E+01 -.174E+01 0.206E+00 -.230E-02 0.905E-03 0.308E-02
-.289E+02 -.303E+03 -.247E+03 0.239E+02 0.334E+03 0.277E+03 0.502E+01 -.315E+02 -.293E+02 -.189E-02 -.308E-02 -.914E-03
0.472E+03 0.446E+01 0.173E+03 -.522E+03 0.668E+01 -.196E+03 0.505E+02 -.112E+02 0.222E+02 -.250E-02 -.109E-02 -.136E-02
-.155E+03 0.433E+03 -.201E+03 0.183E+03 -.475E+03 0.226E+03 -.281E+02 0.421E+02 -.245E+02 0.715E-03 -.128E-02 -.500E-02
0.338E+03 -.302E+03 0.248E+03 -.368E+03 0.342E+03 -.274E+03 0.291E+02 -.401E+02 0.258E+02 0.171E-02 -.145E-02 -.559E-03
-.390E+03 0.212E+03 -.260E+03 0.438E+03 -.226E+03 0.286E+03 -.475E+02 0.138E+02 -.258E+02 -.106E-01 0.562E-02 0.161E-01
-.682E+02 0.619E+02 -.454E+02 0.726E+02 -.649E+02 0.480E+02 -.438E+01 0.300E+01 -.263E+01 -.436E-03 0.322E-03 -.151E-03
0.823E+02 -.424E+02 0.449E+02 -.867E+02 0.454E+02 -.476E+02 0.436E+01 -.304E+01 0.260E+01 0.152E-03 -.207E-04 0.234E-03
0.795E+02 -.548E+02 0.880E+01 -.854E+02 0.554E+02 -.987E+01 0.588E+01 -.514E+00 0.109E+01 0.326E-03 0.277E-03 0.552E-03
0.528E+02 -.896E+02 0.832E+01 -.550E+02 0.949E+02 -.923E+01 0.225E+01 -.525E+01 0.912E+00 -.219E-03 -.803E-04 0.340E-03
-.889E+02 0.245E+02 -.341E+02 0.945E+02 -.251E+02 0.353E+02 -.562E+01 0.622E+00 -.115E+01 0.115E-03 -.133E-03 -.153E-03
-.741E+02 0.564E+02 -.150E+02 0.765E+02 -.617E+02 0.161E+02 -.239E+01 0.538E+01 -.110E+01 0.230E-03 0.758E-04 -.304E-03
0.585E+02 -.735E+02 0.154E+02 -.635E+02 0.765E+02 -.150E+02 0.493E+01 -.298E+01 -.380E+00 -.123E-03 -.459E-04 -.149E-03
0.736E+01 -.674E+02 0.682E+02 -.856E+01 0.713E+02 -.723E+02 0.119E+01 -.390E+01 0.408E+01 0.219E-03 -.211E-03 0.337E-03
-.868E+02 0.371E+02 0.118E+02 0.917E+02 -.402E+02 -.121E+02 -.483E+01 0.310E+01 0.261E+00 0.359E-03 0.403E-03 0.158E-03
-.610E+02 0.424E+02 -.518E+02 0.623E+02 -.461E+02 0.559E+02 -.129E+01 0.378E+01 -.414E+01 0.204E-03 -.325E-03 0.543E-03
0.743E+02 0.102E+03 -.691E+01 -.787E+02 -.108E+03 0.733E+01 0.440E+01 0.602E+01 -.421E+00 0.881E-05 0.736E-04 -.116E-03
-.636E+02 -.194E+02 0.691E+02 0.673E+02 0.203E+02 -.734E+02 -.374E+01 -.839E+00 0.428E+01 -.796E-04 0.319E-03 0.597E-03
-----------------------------------------------------------------------------------------------
-.411E+01 0.229E+02 0.200E+02 0.497E-12 -.288E-12 -.213E-12 0.418E+01 -.229E+02 -.199E+02 -.141E-01 0.157E-01 0.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27322 5.57005 0.24948 0.015612 0.043211 -0.017543
20.45272 6.48510 0.38347 -0.003113 -0.060724 0.023799
21.49121 5.77022 1.00591 -0.073858 0.001318 -0.024214
21.01159 4.38193 1.28610 0.019573 -0.014254 0.011683
22.72448 6.34446 1.29896 0.022074 -0.014008 0.030663
22.84636 7.68137 0.93508 -0.050367 0.062900 -0.032902
21.82098 8.39274 0.30394 0.063190 -0.067330 0.044451
20.58681 7.82089 0.00577 -0.047400 -0.013991 -0.009231
22.29918 9.77886 0.05785 0.012671 0.056346 -0.001328
23.99362 8.59905 1.14819 0.016921 0.012045 0.008744
24.44130 11.02824 0.59991 0.013501 -0.042912 0.019617
23.88459 12.30325 0.40067 -0.000092 -0.034087 0.013693
24.70476 13.42999 0.39553 0.009347 -0.027431 0.006832
26.08010 13.30474 0.60068 0.022823 -0.020817 -0.008354
26.63043 12.04353 0.83919 0.024605 -0.025428 -0.004888
25.82403 10.90989 0.82108 -0.005973 -0.037207 0.003943
27.77489 14.60412 39.54963 -0.000315 -0.016187 -0.010332
27.48638 15.55095 38.56453 0.027726 -0.025269 -0.008193
28.38534 15.75122 37.51433 0.019811 -0.022656 0.044791
29.56410 15.00436 37.44506 0.011477 0.007035 0.006059
29.84329 14.06024 38.43479 0.011144 0.019627 0.017480
28.95931 13.86437 39.49828 -0.004112 -0.003737 0.007514
19.69483 4.35396 0.80758 -0.025588 -0.034586 -0.008452
23.61744 9.85874 0.59684 0.022712 0.000915 0.008498
26.85540 14.46093 0.59769 0.001600 0.023510 -0.037218
18.17215 5.79525 39.77134 0.032247 -0.036626 0.017892
21.60705 3.45673 1.81731 -0.035639 0.020461 -0.021491
21.68268 10.67395 39.50072 -0.010920 0.007302 -0.010081
25.04568 8.32280 1.70486 0.004892 0.008278 0.000531
23.52986 5.79130 1.78348 0.005724 0.003486 0.023083
19.78252 8.38043 39.52542 0.002753 -0.011161 -0.010054
22.81942 12.40564 0.21702 -0.026934 0.047716 0.017207
24.27719 14.41836 0.22184 0.010681 0.006643 0.004365
27.69393 11.93194 1.05096 -0.058085 0.013644 -0.037589
26.26601 9.93436 1.00719 -0.006278 0.047794 -0.008388
26.55544 16.11422 38.63191 -0.020491 0.032780 -0.005022
28.15981 16.48890 36.74368 -0.017432 0.044502 -0.023267
30.76073 13.47077 38.38719 0.025723 0.020256 0.009077
29.19516 13.14590 0.28265 0.013686 0.035373 -0.001980
19.09578 3.53312 0.86503 0.005717 -0.003540 -0.002226
30.27258 15.16347 36.63067 -0.029613 -0.003192 -0.037170
-----------------------------------------------------------------------------------
total drift: 0.051916 -0.025981 0.033493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3638348123 eV
energy without entropy= -292.3757792686 energy(sigma->0) = -292.36781630
d Force = 0.4008955E-03[-0.121E-04, 0.814E-03] d Energy = 0.4117726E-03-0.109E-04
d Force = 0.2975564E+00[ 0.306E+00, 0.289E+00] d Ewald = 0.2975566E+00-0.229E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2637981E-03 (-0.3587128E-01)
number of electron 139.9999953 magnetization
augmentation part 5.9269106 magnetization
free energy = -0.292364090136E+03 energy without entropy= -0.292376016833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5520881E-03 (-0.7706116E-03)
number of electron 139.9999953 magnetization
augmentation part 5.9264651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
0.9599
free energy = -0.292364642224E+03 energy without entropy= -0.292376559849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.2671138E-04 (-0.1716878E-04)
number of electron 139.9999953 magnetization
augmentation part 5.9266639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
1.0097 2.0380
free energy = -0.292364615513E+03 energy without entropy= -0.292376539450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5276016E-04 (-0.1175854E-04)
number of electron 139.9999953 magnetization
augmentation part 5.9268734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
2.2161 0.9491 0.9491
free energy = -0.292364668273E+03 energy without entropy= -0.292376601122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4853991E-05 (-0.2503963E-05)
number of electron 139.9999953 magnetization
augmentation part 5.9268734 magnetization
free energy = -0.292364673127E+03 energy without entropy= -0.292376603444E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3736 2 -60.4648 3 -60.4526 4 -62.3617 5 -60.3401
6 -60.4543 7 -60.4655 8 -60.3592 9 -62.3846 10 -62.3751
11 -60.4045 12 -59.2179 13 -59.1517 14 -60.4978 15 -59.1767
16 -59.2023 17 -60.3875 18 -59.0003 19 -59.0307 20 -58.9299
21 -59.0420 22 -59.0546 23 -75.6146 24 -75.8916 25 -81.5093
26 -80.9707 27 -80.9601 28 -81.0526 29 -81.0506 30 -43.2048
31 -43.2103 32 -42.3286 33 -42.4343 34 -42.5609 35 -42.3097
36 -42.3362 37 -42.2730 38 -42.2850 39 -42.4928 40 -45.4598
41 -42.2232
E-fermi : -5.7380 XC(G=0): -0.1229 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4589 2.00000
2 -27.3611 2.00000
3 -26.9904 2.00000
4 -26.9312 2.00000
5 -26.8894 2.00000
6 -24.7787 2.00000
7 -24.5405 2.00000
8 -22.8812 2.00000
9 -21.7760 2.00000
10 -21.3877 2.00000
11 -20.7063 2.00000
12 -20.1405 2.00000
13 -19.2578 2.00000
14 -18.9592 2.00000
15 -18.6985 2.00000
16 -18.5084 2.00000
17 -17.6670 2.00000
18 -17.6147 2.00000
19 -16.8305 2.00000
20 -16.0948 2.00000
21 -15.9790 2.00000
22 -15.3690 2.00000
23 -15.2775 2.00000
24 -15.0845 2.00000
25 -14.9674 2.00000
26 -14.4143 2.00000
27 -13.7842 2.00000
28 -13.6452 2.00000
29 -13.2980 2.00000
30 -12.9163 2.00000
31 -12.5334 2.00000
32 -12.4020 2.00000
33 -12.2128 2.00000
34 -11.9774 2.00000
35 -11.9208 2.00000
36 -11.8627 2.00000
37 -11.8262 2.00000
38 -11.5113 2.00000
39 -11.3984 2.00000
40 -11.2139 2.00000
41 -11.1837 2.00000
42 -11.0525 2.00000
43 -10.9661 2.00000
44 -10.8108 2.00000
45 -10.6915 2.00000
46 -10.5633 2.00000
47 -10.4833 2.00000
48 -10.3796 2.00000
49 -10.3582 2.00000
50 -10.1913 2.00000
51 -10.1213 2.00000
52 -9.8750 2.00000
53 -9.4660 2.00000
54 -9.1468 2.00000
55 -8.9753 2.00000
56 -8.8624 2.00000
57 -8.5385 2.00000
58 -8.0577 2.00000
59 -7.8652 2.00000
60 -7.7776 2.00000
61 -7.6237 2.00000
62 -7.4013 2.00000
63 -7.2480 2.00000
64 -7.1135 2.00000
65 -6.7677 2.00000
66 -6.7286 2.00000
67 -6.6528 2.00000
68 -6.5402 2.00000
69 -6.2826 2.00081
70 -5.9060 1.99919
71 -4.2884 -0.00000
72 -3.2680 -0.00000
73 -2.9717 -0.00000
74 -1.7260 -0.00000
75 -1.5534 -0.00000
76 -1.3350 -0.00000
77 -1.2933 -0.00000
78 -0.8117 -0.00000
79 -0.5941 -0.00000
80 -0.4520 -0.00000
81 -0.2401 0.00000
82 -0.1800 0.00000
83 -0.1509 0.00000
84 -0.1105 0.00000
85 -0.0527 0.00000
86 -0.0365 0.00000
87 0.0110 0.00000
88 0.0455 0.00000
89 0.0750 0.00000
90 0.0894 0.00000
91 0.1027 0.00000
92 0.1137 0.00000
93 0.1185 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.462 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.571 0.002 0.006 8.947 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.009
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.009 8.964
0.011 0.014 8.947 -0.003 -0.010 -19.662 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.009 0.004 -19.677 -0.013
0.009 0.012 -0.010 0.009 8.964 0.019 -0.013 -19.689
total augmentation occupancy for first ion, spin component: 1
8.987 -4.279 -0.071 -0.185 -0.564 -0.012 -0.042 -0.127
-4.279 2.192 0.097 0.106 0.372 0.009 0.027 0.081
-0.071 0.097 1.587 -0.154 0.006 0.148 -0.028 -0.011
-0.185 0.106 -0.154 1.272 0.288 -0.028 0.102 0.049
-0.564 0.372 0.006 0.288 1.906 -0.011 0.049 0.197
-0.012 0.009 0.148 -0.028 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.009 0.008
-0.127 0.081 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10304.85509 11820.63028 91.53114 4800.26484 -3489.62800 764.06074
Hartree 11212.75567 12840.01771 3098.23078 4633.56127 -2616.82155 310.54563
E(xc) -555.21389 -556.19235 -564.52264 -0.45123 -4.05670 2.42319
Local -23016.10541-26199.66969 -4842.58379 -9469.64307 6031.72093 -1030.33146
n-local -261.38062 -259.59862 -246.75179 3.77666 6.68063 -7.83347
augment 27.57179 29.46563 27.15391 1.74371 0.45950 0.13829
Kinetic 2279.69369 2317.38540 2428.07214 31.04404 71.05075 -38.86204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4238228 -6.5617730 -7.4703946 0.2962276 -0.5944443 0.1408919
in kB -0.1608141 -0.1642676 -0.1870140 0.0074158 -0.0148813 0.0035271
external PRESSURE = -0.1706986 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.433E+02 0.291E+02 -.109E+03 -.397E+02 -.293E+02 -.255E+01 -.354E+01 0.239E+00 0.985E-03 0.234E-03 -.594E-03
0.122E+03 -.150E+01 0.508E+02 -.122E+03 0.247E+01 -.513E+02 0.311E+00 -.996E+00 0.453E+00 0.138E-02 0.931E-04 0.486E-03
-.422E+02 0.112E+03 -.470E+02 0.432E+02 -.112E+03 0.473E+02 -.106E+01 -.328E-01 -.348E+00 0.470E-04 0.131E-02 0.313E-03
0.529E+01 0.119E+03 -.352E+02 -.272E+01 -.116E+03 0.350E+02 -.257E+01 -.352E+01 0.229E+00 0.767E-03 0.563E-03 -.940E-03
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.240E+01 0.170E+01 -.148E+01 -.109E-02 0.173E-02 0.139E-02
-.527E+02 0.101E+03 -.490E+02 0.530E+02 -.102E+03 0.494E+02 -.279E+00 0.114E+01 -.382E+00 -.197E-02 0.218E-02 0.228E-02
0.115E+03 -.166E+02 0.536E+02 -.117E+03 0.165E+02 -.540E+02 0.119E+01 0.108E+00 0.405E+00 0.134E-02 -.641E-03 0.304E-02
0.207E+03 -.770E+02 0.107E+03 -.209E+03 0.786E+02 -.108E+03 0.241E+01 -.165E+01 0.147E+01 0.156E-02 -.310E-03 0.150E-02
0.959E+02 -.935E+01 0.430E+02 -.980E+02 0.552E+01 -.427E+02 0.204E+01 0.387E+01 -.275E+00 0.187E-02 0.309E-03 0.232E-02
-.370E+02 0.831E+02 -.464E+02 0.340E+02 -.863E+02 0.461E+02 0.295E+01 0.320E+01 0.248E+00 -.177E-02 0.262E-02 0.301E-02
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0.160E+03 -.150E+03 0.813E+01 -.163E+03 0.151E+03 -.832E+01 0.251E+01 -.124E+01 0.196E+00 -.865E-03 0.132E-02 0.301E-02
0.135E+03 -.210E+03 0.322E+01 -.135E+03 0.212E+03 -.369E+01 0.744E+00 -.148E+01 0.480E+00 -.164E-02 -.617E-03 0.233E-02
0.109E+01 -.583E+02 -.613E+02 -.484E+01 0.529E+02 0.609E+02 0.380E+01 0.543E+01 0.361E+00 -.285E-02 -.386E-02 -.117E-03
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-.797E+02 -.101E+03 0.692E+01 0.840E+02 0.102E+03 -.123E+02 -.427E+01 -.681E+00 0.538E+01 0.124E-02 -.276E-03 -.288E-02
0.762E+02 -.205E+03 0.821E+02 -.774E+02 0.206E+03 -.825E+02 0.121E+01 -.920E+00 0.420E+00 -.120E-03 -.798E-03 -.180E-02
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-.239E+03 0.568E+02 0.540E+02 0.240E+03 -.572E+02 -.545E+02 -.983E+00 0.341E+00 0.453E+00 0.249E-02 0.410E-02 0.321E-03
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0.472E+03 0.449E+01 0.173E+03 -.523E+03 0.662E+01 -.196E+03 0.505E+02 -.111E+02 0.222E+02 0.688E-03 -.943E-03 -.475E-03
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0.338E+03 -.301E+03 0.249E+03 -.368E+03 0.341E+03 -.275E+03 0.291E+02 -.401E+02 0.259E+02 0.116E-02 0.714E-03 -.115E-02
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0.823E+02 -.423E+02 0.450E+02 -.867E+02 0.454E+02 -.476E+02 0.436E+01 -.304E+01 0.261E+01 -.515E-04 0.138E-03 0.101E-03
0.795E+02 -.548E+02 0.868E+01 -.854E+02 0.554E+02 -.975E+01 0.588E+01 -.522E+00 0.108E+01 0.164E-03 0.202E-03 0.529E-03
0.527E+02 -.897E+02 0.818E+01 -.550E+02 0.949E+02 -.908E+01 0.225E+01 -.525E+01 0.903E+00 -.307E-03 -.513E-04 0.348E-03
-.890E+02 0.245E+02 -.341E+02 0.946E+02 -.251E+02 0.352E+02 -.562E+01 0.623E+00 -.115E+01 -.182E-03 -.168E-03 -.161E-03
-.741E+02 0.564E+02 -.149E+02 0.765E+02 -.618E+02 0.160E+02 -.239E+01 0.539E+01 -.110E+01 0.404E-04 0.254E-03 -.285E-03
0.585E+02 -.735E+02 0.154E+02 -.635E+02 0.765E+02 -.150E+02 0.493E+01 -.298E+01 -.375E+00 -.205E-03 -.685E-04 -.446E-04
0.740E+01 -.673E+02 0.682E+02 -.860E+01 0.712E+02 -.722E+02 0.119E+01 -.389E+01 0.408E+01 0.225E-03 -.135E-03 0.234E-03
-.868E+02 0.370E+02 0.118E+02 0.917E+02 -.401E+02 -.121E+02 -.483E+01 0.310E+01 0.261E+00 0.297E-03 0.375E-03 0.193E-03
-.611E+02 0.424E+02 -.518E+02 0.624E+02 -.461E+02 0.559E+02 -.129E+01 0.377E+01 -.415E+01 0.306E-04 -.277E-03 0.516E-03
0.743E+02 0.102E+03 -.687E+01 -.787E+02 -.108E+03 0.728E+01 0.440E+01 0.602E+01 -.418E+00 0.122E-03 0.166E-03 -.126E-03
-.636E+02 -.195E+02 0.690E+02 0.674E+02 0.203E+02 -.734E+02 -.374E+01 -.845E+00 0.428E+01 -.723E-04 0.238E-03 0.629E-03
-----------------------------------------------------------------------------------------------
-.419E+01 0.227E+02 0.200E+02 -.426E-12 0.131E-12 0.426E-13 0.423E+01 -.227E+02 -.200E+02 0.105E-03 0.169E-01 0.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27366 5.57005 0.24916 0.025697 0.007066 -0.003752
20.45314 6.48436 0.38356 -0.016310 -0.029589 0.014722
21.49098 5.76985 1.00626 -0.053174 -0.006329 -0.017740
21.01169 4.38131 1.28540 -0.009751 -0.006199 0.000148
22.72400 6.34448 1.29992 0.009863 -0.003249 0.026592
22.84537 7.68196 0.93653 -0.006172 0.015933 -0.009148
21.82136 8.39186 0.30503 0.023875 -0.015466 0.019097
20.58715 7.82054 0.00627 -0.043064 -0.037623 -0.004832
22.29935 9.77856 0.05827 0.005135 0.034998 -0.000804
23.99266 8.59961 1.15030 0.001689 0.010038 0.009872
24.44083 11.02767 0.60012 0.028437 -0.026645 0.024603
23.88391 12.30315 0.40200 0.004792 -0.053344 0.012968
24.70447 13.42919 0.39621 0.011195 -0.012738 0.014107
26.07975 13.30381 0.60063 0.041790 -0.021392 -0.023368
26.63069 12.04273 0.83771 -0.003878 -0.039704 0.000476
25.82413 10.90881 0.82051 -0.022867 -0.010967 -0.006497
27.77468 14.60403 39.54861 0.005552 -0.027741 -0.023479
27.48591 15.55015 38.56285 0.021965 -0.010531 -0.002007
28.38601 15.75196 37.51396 0.004644 -0.008749 0.022935
29.56549 15.00662 37.44456 0.004380 0.000977 0.024051
29.84480 14.06281 38.43457 0.008325 0.007535 0.021851
28.95964 13.86516 39.49730 0.011625 0.007962 -0.004128
19.69477 4.35310 0.80677 -0.016682 -0.020262 -0.009563
23.61707 9.85886 0.59767 0.019243 -0.007156 0.008077
26.85579 14.45956 0.59627 -0.014790 0.033352 -0.021810
18.17260 5.79442 39.77166 0.005772 -0.019183 0.001953
21.60640 3.45576 1.81576 -0.010525 -0.002742 -0.004187
21.68260 10.67253 39.50001 -0.012411 0.020716 -0.013607
25.04340 8.32391 1.70923 0.019554 0.005772 0.003010
23.52892 5.79164 1.78467 0.016197 -0.002058 0.028532
19.78306 8.37926 39.52533 -0.002225 -0.002763 -0.013472
22.81863 12.40664 0.21946 -0.026627 0.042810 0.017538
24.27717 14.41790 0.22430 0.009176 0.009020 0.001089
27.69365 11.93124 1.04922 -0.037926 0.012679 -0.036381
26.26604 9.93351 1.00613 -0.002524 0.038060 -0.006765
26.55479 16.11382 38.62940 -0.013199 0.024156 -0.004891
28.15967 16.48945 36.74266 -0.014002 0.035473 -0.010634
30.76273 13.47381 38.38703 0.021870 0.023092 0.012269
29.19623 13.14749 0.28200 0.013772 0.030609 0.000019
19.09547 3.53213 0.86396 0.012585 0.005905 -0.003204
30.27368 15.16663 36.63055 -0.021009 -0.001723 -0.043642
-----------------------------------------------------------------------------------
total drift: 0.047873 -0.033143 0.032288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3646731270 eV
energy without entropy= -292.3766034439 energy(sigma->0) = -292.36864990
d Force = 0.8231332E-03[ 0.612E-03, 0.103E-02] d Energy = 0.8383148E-03-0.152E-04
d Force =-0.3500318E+00[-0.343E+00,-0.357E+00] d Ewald =-0.3500321E+00 0.250E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000838 1 .order -0.000823 -0.001034 -0.000612
(g-gl).g = 0.432E-02 g.g = 0.407E-02 gl.gl = 0.402E-02
g(Force) = 0.407E-02 g(Stress)= 0.000E+00 ortho =-0.358E-04
gamma = 1.07308
trial = 0.25647
opt step = 0.62892 (harmonic = 0.62892) maximal distance =0.01073505
next E = -292.365103 (d E = -0.00127)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7358894E-03 (-0.7564623E-01)
number of electron 139.9999955 magnetization
augmentation part 5.9283238 magnetization
free energy = -0.292363932384E+03 energy without entropy= -0.292375839166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1137944E-02 (-0.1618855E-02)
number of electron 139.9999955 magnetization
augmentation part 5.9277195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
0.9626
free energy = -0.292365070328E+03 energy without entropy= -0.292376964618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6372196E-04 (-0.3634033E-04)
number of electron 139.9999955 magnetization
augmentation part 5.9279750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
1.0145 2.0255
free energy = -0.292365006606E+03 energy without entropy= -0.292376909298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1239063E-03 (-0.2445664E-04)
number of electron 139.9999955 magnetization
augmentation part 5.9282680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
2.2120 0.9510 0.9510
free energy = -0.292365130512E+03 energy without entropy= -0.292377045502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8279076E-05 (-0.5292783E-05)
number of electron 139.9999955 magnetization
augmentation part 5.9282680 magnetization
free energy = -0.292365138792E+03 energy without entropy= -0.292377050520E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3697 2 -60.4632 3 -60.4509 4 -62.3577 5 -60.3389
6 -60.4522 7 -60.4625 8 -60.3574 9 -62.3840 10 -62.3759
11 -60.4070 12 -59.2214 13 -59.1532 14 -60.4999 15 -59.1776
16 -59.2057 17 -60.3889 18 -59.0006 19 -59.0302 20 -58.9289
21 -59.0422 22 -59.0538 23 -75.6045 24 -75.8946 25 -81.5113
26 -80.9696 27 -80.9587 28 -81.0532 29 -81.0531 30 -43.2089
31 -43.2138 32 -42.3329 33 -42.4363 34 -42.5694 35 -42.3179
36 -42.3323 37 -42.2651 38 -42.2819 39 -42.4932 40 -45.4514
41 -42.2291
E-fermi : -5.7377 XC(G=0): -0.1240 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4638 2.00000
2 -27.3646 2.00000
3 -26.9948 2.00000
4 -26.9349 2.00000
5 -26.8956 2.00000
6 -24.7860 2.00000
7 -24.5335 2.00000
8 -22.8848 2.00000
9 -21.7771 2.00000
10 -21.3868 2.00000
11 -20.7111 2.00000
12 -20.1368 2.00000
13 -19.2610 2.00000
14 -18.9624 2.00000
15 -18.6951 2.00000
16 -18.5111 2.00000
17 -17.6619 2.00000
18 -17.6156 2.00000
19 -16.8261 2.00000
20 -16.1003 2.00000
21 -15.9766 2.00000
22 -15.3679 2.00000
23 -15.2787 2.00000
24 -15.0852 2.00000
25 -14.9696 2.00000
26 -14.4151 2.00000
27 -13.7830 2.00000
28 -13.6479 2.00000
29 -13.2993 2.00000
30 -12.9198 2.00000
31 -12.5371 2.00000
32 -12.4037 2.00000
33 -12.2126 2.00000
34 -11.9778 2.00000
35 -11.9204 2.00000
36 -11.8626 2.00000
37 -11.8259 2.00000
38 -11.5103 2.00000
39 -11.3991 2.00000
40 -11.2141 2.00000
41 -11.1864 2.00000
42 -11.0512 2.00000
43 -10.9684 2.00000
44 -10.8113 2.00000
45 -10.6886 2.00000
46 -10.5635 2.00000
47 -10.4850 2.00000
48 -10.3811 2.00000
49 -10.3590 2.00000
50 -10.1930 2.00000
51 -10.1225 2.00000
52 -9.8805 2.00000
53 -9.4673 2.00000
54 -9.1477 2.00000
55 -8.9772 2.00000
56 -8.8625 2.00000
57 -8.5386 2.00000
58 -8.0593 2.00000
59 -7.8661 2.00000
60 -7.7737 2.00000
61 -7.6223 2.00000
62 -7.4028 2.00000
63 -7.2510 2.00000
64 -7.1122 2.00000
65 -6.7668 2.00000
66 -6.7289 2.00000
67 -6.6527 2.00000
68 -6.5383 2.00000
69 -6.2848 2.00076
70 -5.9057 1.99924
71 -4.2822 -0.00000
72 -3.2696 -0.00000
73 -2.9670 -0.00000
74 -1.7275 -0.00000
75 -1.5566 -0.00000
76 -1.3359 -0.00000
77 -1.2942 -0.00000
78 -0.8110 -0.00000
79 -0.5934 -0.00000
80 -0.4512 -0.00000
81 -0.2397 0.00000
82 -0.1780 0.00000
83 -0.1504 0.00000
84 -0.1046 0.00000
85 -0.0537 0.00000
86 -0.0386 0.00000
87 0.0101 0.00000
88 0.0448 0.00000
89 0.0745 0.00000
90 0.0889 0.00000
91 0.1019 0.00000
92 0.1128 0.00000
93 0.1172 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.010
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.010 8.964
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.010 0.004 -19.676 -0.013
0.009 0.012 -0.010 0.010 8.964 0.019 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.997 -4.285 -0.070 -0.186 -0.568 -0.012 -0.042 -0.127
-4.285 2.195 0.096 0.107 0.375 0.009 0.027 0.081
-0.070 0.096 1.587 -0.153 0.007 0.148 -0.028 -0.011
-0.186 0.107 -0.153 1.272 0.288 -0.028 0.102 0.049
-0.568 0.375 0.007 0.288 1.908 -0.010 0.049 0.198
-0.012 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.009 0.008
-0.127 0.081 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10304.19771 11819.12377 94.17981 4803.53765 -3491.45153 765.77384
Hartree 11211.48120 12839.48586 3100.42261 4636.05177 -2618.13154 311.53382
E(xc) -555.23589 -556.22190 -564.54388 -0.44701 -4.05851 2.42543
Local -23013.98563-26197.77281 -4847.35417 -9475.36684 6034.76469 -1032.90071
n-local -261.42455 -259.64163 -246.80245 3.78709 6.68745 -7.85813
augment 27.57360 29.47376 27.15561 1.73848 0.46340 0.13756
Kinetic 2279.76834 2317.68275 2428.12785 30.83606 71.06789 -38.81981
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2253747 -6.4703484 -7.4147621 0.1371956 -0.6581413 0.2919961
in kB -0.1558462 -0.1619788 -0.1856213 0.0034346 -0.0164759 0.0073098
external PRESSURE = -0.1678154 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.431E+02 0.291E+02 -.109E+03 -.396E+02 -.294E+02 -.256E+01 -.356E+01 0.237E+00 0.152E-02 0.657E-03 -.914E-03
0.122E+03 -.154E+01 0.510E+02 -.122E+03 0.254E+01 -.515E+02 0.293E+00 -.986E+00 0.455E+00 0.208E-02 0.458E-03 0.607E-03
-.423E+02 0.112E+03 -.472E+02 0.434E+02 -.112E+03 0.476E+02 -.105E+01 -.375E-01 -.355E+00 0.295E-03 0.206E-02 0.469E-03
0.522E+01 0.119E+03 -.351E+02 -.270E+01 -.115E+03 0.348E+02 -.257E+01 -.352E+01 0.227E+00 0.135E-02 0.902E-03 -.129E-02
-.144E+03 0.165E+03 -.104E+03 0.146E+03 -.167E+03 0.106E+03 -.241E+01 0.170E+01 -.148E+01 -.135E-02 0.262E-02 0.208E-02
-.528E+02 0.101E+03 -.495E+02 0.532E+02 -.102E+03 0.499E+02 -.256E+00 0.112E+01 -.382E+00 -.260E-02 0.333E-02 0.337E-02
0.116E+03 -.167E+02 0.538E+02 -.117E+03 0.166E+02 -.542E+02 0.117E+01 0.135E+00 0.401E+00 0.193E-02 -.623E-03 0.425E-02
0.207E+03 -.770E+02 0.107E+03 -.209E+03 0.786E+02 -.108E+03 0.242E+01 -.167E+01 0.147E+01 0.224E-02 -.106E-03 0.198E-02
0.959E+02 -.941E+01 0.429E+02 -.979E+02 0.555E+01 -.426E+02 0.203E+01 0.386E+01 -.282E+00 0.262E-02 0.579E-03 0.317E-02
-.370E+02 0.831E+02 -.463E+02 0.340E+02 -.863E+02 0.461E+02 0.294E+01 0.321E+01 0.261E+00 -.244E-02 0.382E-02 0.447E-02
-.196E+02 -.470E+02 -.942E+01 0.236E+02 0.525E+02 0.934E+01 -.388E+01 -.552E+01 0.113E+00 -.125E-02 -.878E-03 0.164E-02
0.160E+03 -.150E+03 0.778E+01 -.163E+03 0.151E+03 -.795E+01 0.252E+01 -.124E+01 0.179E+00 -.142E-02 0.163E-02 0.423E-02
0.135E+03 -.210E+03 0.318E+01 -.135E+03 0.212E+03 -.366E+01 0.748E+00 -.146E+01 0.499E+00 -.248E-02 -.101E-02 0.332E-02
0.108E+01 -.585E+02 -.615E+02 -.483E+01 0.530E+02 0.611E+02 0.382E+01 0.543E+01 0.329E+00 -.395E-02 -.547E-02 -.450E-04
-.196E+03 0.496E+02 -.819E+02 0.198E+03 -.499E+02 0.825E+02 -.141E+01 0.269E+00 -.553E+00 -.715E-04 -.164E-02 -.232E-02
-.170E+03 0.951E+02 -.437E+02 0.172E+03 -.971E+02 0.441E+02 -.190E+01 0.208E+01 -.355E+00 0.952E-03 -.125E-02 -.163E-02
-.796E+02 -.101E+03 0.713E+01 0.839E+02 0.102E+03 -.125E+02 -.429E+01 -.707E+00 0.537E+01 0.160E-02 -.466E-03 -.381E-02
0.766E+02 -.205E+03 0.824E+02 -.778E+02 0.206E+03 -.828E+02 0.122E+01 -.891E+00 0.433E+00 -.275E-03 -.116E-02 -.252E-02
-.189E+02 -.183E+03 0.182E+03 0.191E+02 0.184E+03 -.183E+03 -.148E+00 -.705E+00 0.869E+00 0.219E-02 0.475E-03 0.949E-04
-.177E+03 -.681E+02 0.182E+03 0.177E+03 0.683E+02 -.183E+03 -.673E+00 -.137E+00 0.964E+00 0.286E-02 0.455E-02 0.171E-02
-.239E+03 0.565E+02 0.536E+02 0.240E+03 -.568E+02 -.541E+02 -.988E+00 0.322E+00 0.444E+00 0.355E-02 0.575E-02 0.514E-03
-.189E+03 0.625E+02 -.690E+02 0.190E+03 -.633E+02 0.698E+02 -.843E+00 0.785E+00 -.785E+00 0.498E-03 0.182E-02 0.102E-02
0.210E+03 0.291E+03 -.166E+02 -.212E+03 -.293E+03 0.166E+02 0.133E+01 0.192E+01 0.260E-01 0.251E-02 0.169E-03 -.299E-02
-.275E+02 -.515E+02 -.300E+01 0.287E+02 0.532E+02 0.281E+01 -.117E+01 -.173E+01 0.196E+00 0.322E-03 0.248E-02 0.489E-02
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0.473E+03 0.454E+01 0.173E+03 -.523E+03 0.652E+01 -.196E+03 0.506E+02 -.111E+02 0.222E+02 0.964E-03 -.681E-03 -.877E-03
-.155E+03 0.434E+03 -.201E+03 0.183E+03 -.476E+03 0.225E+03 -.280E+02 0.422E+02 -.245E+02 0.363E-03 0.807E-03 -.755E-02
0.338E+03 -.301E+03 0.249E+03 -.367E+03 0.341E+03 -.275E+03 0.291E+02 -.400E+02 0.259E+02 0.145E-02 0.113E-02 -.207E-02
-.389E+03 0.212E+03 -.262E+03 0.437E+03 -.225E+03 0.288E+03 -.474E+02 0.137E+02 -.261E+02 -.115E-01 0.896E-02 0.203E-01
-.683E+02 0.619E+02 -.455E+02 0.727E+02 -.650E+02 0.482E+02 -.439E+01 0.301E+01 -.264E+01 -.963E-04 0.388E-03 0.995E-04
0.824E+02 -.423E+02 0.451E+02 -.867E+02 0.453E+02 -.477E+02 0.437E+01 -.303E+01 0.262E+01 -.722E-04 0.286E-03 0.993E-04
0.796E+02 -.548E+02 0.852E+01 -.855E+02 0.554E+02 -.958E+01 0.588E+01 -.532E+00 0.107E+01 0.189E-03 0.223E-03 0.705E-03
0.527E+02 -.897E+02 0.799E+01 -.549E+02 0.950E+02 -.888E+01 0.225E+01 -.526E+01 0.888E+00 -.456E-03 -.978E-04 0.477E-03
-.891E+02 0.245E+02 -.340E+02 0.947E+02 -.252E+02 0.351E+02 -.564E+01 0.624E+00 -.116E+01 -.262E-03 -.265E-03 -.184E-03
-.741E+02 0.565E+02 -.148E+02 0.765E+02 -.619E+02 0.159E+02 -.239E+01 0.539E+01 -.109E+01 0.289E-04 0.361E-03 -.364E-03
0.585E+02 -.734E+02 0.155E+02 -.635E+02 0.764E+02 -.151E+02 0.492E+01 -.298E+01 -.368E+00 -.303E-03 -.120E-03 -.341E-04
0.746E+01 -.673E+02 0.682E+02 -.866E+01 0.712E+02 -.722E+02 0.119E+01 -.388E+01 0.407E+01 0.315E-03 -.216E-03 0.340E-03
-.869E+02 0.370E+02 0.118E+02 0.917E+02 -.400E+02 -.120E+02 -.483E+01 0.309E+01 0.261E+00 0.394E-03 0.503E-03 0.287E-03
-.611E+02 0.423E+02 -.518E+02 0.624E+02 -.461E+02 0.560E+02 -.130E+01 0.377E+01 -.415E+01 0.293E-04 -.428E-03 0.779E-03
0.743E+02 0.102E+03 -.681E+01 -.787E+02 -.108E+03 0.722E+01 0.439E+01 0.601E+01 -.415E+00 0.230E-03 0.283E-03 -.171E-03
-.636E+02 -.196E+02 0.690E+02 0.674E+02 0.205E+02 -.734E+02 -.374E+01 -.854E+00 0.429E+01 -.126E-03 0.293E-03 0.904E-03
-----------------------------------------------------------------------------------------------
-.428E+01 0.224E+02 0.201E+02 0.853E-13 0.711E-14 -.128E-12 0.433E+01 -.225E+02 -.201E+02 0.739E-03 0.261E-01 0.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27431 5.57006 0.24870 0.039281 -0.046454 0.017127
20.45374 6.48329 0.38368 -0.035159 0.015781 0.001533
21.49063 5.76932 1.00678 -0.021787 -0.016411 -0.009176
21.01184 4.38043 1.28440 -0.052205 0.004692 -0.017651
22.72330 6.34452 1.30130 -0.008670 0.014250 0.021243
22.84393 7.68281 0.93862 0.057760 -0.051785 0.024878
21.82191 8.39059 0.30660 -0.031395 0.058702 -0.018929
20.58763 7.82003 0.00699 -0.037860 -0.072617 0.000137
22.29960 9.77813 0.05888 -0.005809 0.003704 -0.000198
23.99126 8.60044 1.15337 -0.020613 0.007728 0.012862
24.44015 11.02684 0.60043 0.053173 -0.000095 0.032263
23.88293 12.30301 0.40393 0.011799 -0.080145 0.011698
24.70406 13.42802 0.39719 0.012391 0.009721 0.023573
26.07923 13.30245 0.60057 0.069015 -0.022755 -0.045263
26.63108 12.04158 0.83557 -0.045722 -0.059396 0.008828
25.82426 10.90724 0.81967 -0.047711 0.027420 -0.019669
27.77437 14.60390 39.54714 0.013466 -0.044582 -0.044300
27.48524 15.54898 38.56041 0.013006 0.011130 0.007802
28.38698 15.75303 37.51342 -0.016720 0.010884 -0.008808
29.56751 15.00991 37.44383 -0.004092 -0.007642 0.050542
29.84699 14.06655 38.43426 0.001232 -0.010586 0.029110
28.96012 13.86631 39.49588 0.036444 0.025707 -0.022190
19.69468 4.35186 0.80559 -0.004015 0.000215 -0.011297
23.61654 9.85902 0.59888 0.014690 -0.019121 0.007742
26.85636 14.45756 0.59423 -0.038464 0.046161 -0.000259
18.17326 5.79321 39.77212 -0.031926 0.005943 -0.020713
21.60545 3.45436 1.81350 0.026168 -0.037202 0.021515
21.68249 10.67046 39.49897 -0.014287 0.039369 -0.017887
25.04007 8.32552 1.71559 0.040035 0.003328 0.007463
23.52754 5.79213 1.78639 0.031528 -0.010643 0.036622
19.78385 8.37758 39.52520 -0.009645 0.009156 -0.018553
22.81748 12.40808 0.22300 -0.026436 0.035357 0.018070
24.27714 14.41723 0.22787 0.006888 0.012150 -0.003752
27.69326 11.93021 1.04669 -0.008842 0.010920 -0.034646
26.26610 9.93228 1.00458 0.002748 0.023655 -0.004432
26.55385 16.11324 38.62576 -0.002737 0.011443 -0.004495
28.15947 16.49025 36.74118 -0.009144 0.022289 0.007457
30.76563 13.47822 38.38678 0.016148 0.026742 0.016880
29.19779 13.14980 0.28106 0.013734 0.023612 0.002686
19.09502 3.53069 0.86241 0.022347 0.019417 -0.004582
30.27529 15.17121 36.63038 -0.008611 -0.000039 -0.053233
-----------------------------------------------------------------------------------
total drift: 0.046642 -0.028397 0.031325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3651387916 eV
energy without entropy= -292.3770505202 energy(sigma->0) = -292.36910937
d Force = 0.4479536E-03[ 0.670E-05, 0.889E-03] d Energy = 0.4656645E-03-0.177E-04
d Force =-0.4849162E+00[-0.471E+00,-0.499E+00] d Ewald =-0.4849167E+00 0.428E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2717874E-03 (-0.4638348E-01)
number of electron 139.9999960 magnetization
augmentation part 5.9277841 magnetization
free energy = -0.292365402300E+03 energy without entropy= -0.292377310395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6910599E-03 (-0.9772552E-03)
number of electron 139.9999960 magnetization
augmentation part 5.9273700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
0.9751
free energy = -0.292366093360E+03 energy without entropy= -0.292377990628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.3556006E-04 (-0.2323454E-04)
number of electron 139.9999960 magnetization
augmentation part 5.9275976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
1.0031 2.0294
free energy = -0.292366057800E+03 energy without entropy= -0.292377960363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8169776E-04 (-0.1479070E-04)
number of electron 139.9999960 magnetization
augmentation part 5.9276921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.2179 0.9666 0.9666
free energy = -0.292366139498E+03 energy without entropy= -0.292378049993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5952112E-05 (-0.2933517E-05)
number of electron 139.9999960 magnetization
augmentation part 5.9276921 magnetization
free energy = -0.292366145450E+03 energy without entropy= -0.292378053048E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3682 2 -60.4640 3 -60.4527 4 -62.3568 5 -60.3401
6 -60.4529 7 -60.4638 8 -60.3579 9 -62.3851 10 -62.3758
11 -60.4084 12 -59.2246 13 -59.1541 14 -60.5007 15 -59.1779
16 -59.2072 17 -60.3900 18 -59.0017 19 -59.0306 20 -58.9304
21 -59.0428 22 -59.0543 23 -75.6076 24 -75.8985 25 -81.5125
26 -80.9633 27 -80.9534 28 -81.0522 29 -81.0499 30 -43.2060
31 -43.2122 32 -42.3312 33 -42.4364 34 -42.5730 35 -42.3210
36 -42.3283 37 -42.2612 38 -42.2818 39 -42.4927 40 -45.4558
41 -42.2249
E-fermi : -5.7392 XC(G=0): -0.1239 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4608 2.00000
2 -27.3582 2.00000
3 -26.9891 2.00000
4 -26.9348 2.00000
5 -26.8839 2.00000
6 -24.7891 2.00000
7 -24.5347 2.00000
8 -22.8869 2.00000
9 -21.7810 2.00000
10 -21.3899 2.00000
11 -20.7147 2.00000
12 -20.1363 2.00000
13 -19.2644 2.00000
14 -18.9646 2.00000
15 -18.6964 2.00000
16 -18.5130 2.00000
17 -17.6628 2.00000
18 -17.6189 2.00000
19 -16.8281 2.00000
20 -16.1033 2.00000
21 -15.9781 2.00000
22 -15.3685 2.00000
23 -15.2800 2.00000
24 -15.0875 2.00000
25 -14.9699 2.00000
26 -14.4176 2.00000
27 -13.7854 2.00000
28 -13.6488 2.00000
29 -13.3034 2.00000
30 -12.9194 2.00000
31 -12.5388 2.00000
32 -12.4028 2.00000
33 -12.2139 2.00000
34 -11.9770 2.00000
35 -11.9187 2.00000
36 -11.8609 2.00000
37 -11.8295 2.00000
38 -11.5104 2.00000
39 -11.3992 2.00000
40 -11.2157 2.00000
41 -11.1838 2.00000
42 -11.0476 2.00000
43 -10.9697 2.00000
44 -10.8106 2.00000
45 -10.6873 2.00000
46 -10.5640 2.00000
47 -10.4822 2.00000
48 -10.3779 2.00000
49 -10.3557 2.00000
50 -10.1946 2.00000
51 -10.1214 2.00000
52 -9.8773 2.00000
53 -9.4692 2.00000
54 -9.1499 2.00000
55 -8.9793 2.00000
56 -8.8622 2.00000
57 -8.5382 2.00000
58 -8.0594 2.00000
59 -7.8637 2.00000
60 -7.7730 2.00000
61 -7.6234 2.00000
62 -7.3988 2.00000
63 -7.2494 2.00000
64 -7.1139 2.00000
65 -6.7657 2.00000
66 -6.7284 2.00000
67 -6.6525 2.00000
68 -6.5397 2.00000
69 -6.2868 2.00075
70 -5.9072 1.99925
71 -4.2838 -0.00000
72 -3.2711 -0.00000
73 -2.9693 -0.00000
74 -1.7278 -0.00000
75 -1.5570 -0.00000
76 -1.3363 -0.00000
77 -1.2952 -0.00000
78 -0.8098 -0.00000
79 -0.5935 -0.00000
80 -0.4506 -0.00000
81 -0.2393 0.00000
82 -0.1784 0.00000
83 -0.1508 0.00000
84 -0.1051 0.00000
85 -0.0520 0.00000
86 -0.0362 0.00000
87 0.0100 0.00000
88 0.0446 0.00000
89 0.0746 0.00000
90 0.0893 0.00000
91 0.1021 0.00000
92 0.1129 0.00000
93 0.1172 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.009
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.009 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.000 -0.003 8.952 0.009 0.004 -19.675 -0.013
0.009 0.011 -0.010 0.009 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.991 -4.281 -0.071 -0.184 -0.563 -0.012 -0.042 -0.126
-4.281 2.193 0.097 0.106 0.372 0.009 0.026 0.081
-0.071 0.097 1.588 -0.153 0.007 0.148 -0.028 -0.011
-0.184 0.106 -0.153 1.271 0.288 -0.028 0.101 0.049
-0.563 0.372 0.007 0.288 1.907 -0.010 0.048 0.198
-0.012 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.101 0.048 -0.004 0.009 0.008
-0.126 0.081 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10302.47517 11818.26158 95.90390 4806.13682 -3492.72662 766.63959
Hartree 11210.00788 12838.63874 3101.82570 4637.69064 -2619.13121 312.36419
E(xc) -555.23350 -556.22070 -564.53929 -0.44335 -4.05971 2.42598
Local -23010.88182-26196.04567 -4850.46654 -9479.48779 6037.00806 -1034.64617
n-local -261.40805 -259.63190 -246.80687 3.77919 6.68633 -7.86263
augment 27.57029 29.47148 27.14854 1.73797 0.46421 0.13926
Kinetic 2279.78094 2317.68825 2428.09960 30.70708 71.10281 -38.78418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2892196 -6.4383602 -7.4350940 0.1205545 -0.6561361 0.2760316
in kB -0.1574445 -0.1611780 -0.1861303 0.0030180 -0.0164257 0.0069102
external PRESSURE = -0.1682509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.429E+02 0.294E+02 -.109E+03 -.394E+02 -.296E+02 -.257E+01 -.357E+01 0.236E+00 0.187E-02 -.105E-02 0.628E-04
0.121E+03 -.156E+01 0.511E+02 -.122E+03 0.256E+01 -.515E+02 0.285E+00 -.999E+00 0.457E+00 0.364E-03 0.987E-04 0.250E-03
-.425E+02 0.112E+03 -.473E+02 0.436E+02 -.112E+03 0.477E+02 -.104E+01 -.347E-01 -.353E+00 -.928E-03 0.971E-03 0.332E-03
0.498E+01 0.119E+03 -.352E+02 -.243E+01 -.115E+03 0.350E+02 -.257E+01 -.353E+01 0.224E+00 -.112E-02 0.518E-03 -.172E-02
-.144E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.241E+01 0.169E+01 -.148E+01 0.325E-04 0.218E-02 0.236E-02
-.528E+02 0.101E+03 -.497E+02 0.531E+02 -.102E+03 0.501E+02 -.263E+00 0.112E+01 -.388E+00 -.105E-03 0.207E-02 0.360E-02
0.116E+03 -.167E+02 0.538E+02 -.117E+03 0.166E+02 -.542E+02 0.116E+01 0.127E+00 0.405E+00 0.921E-03 0.104E-02 0.267E-02
0.206E+03 -.772E+02 0.107E+03 -.209E+03 0.788E+02 -.108E+03 0.242E+01 -.165E+01 0.146E+01 -.145E-03 -.444E-03 0.924E-03
0.959E+02 -.959E+01 0.429E+02 -.980E+02 0.574E+01 -.426E+02 0.203E+01 0.385E+01 -.286E+00 0.180E-02 0.149E-02 0.213E-02
-.371E+02 0.831E+02 -.465E+02 0.342E+02 -.863E+02 0.463E+02 0.294E+01 0.320E+01 0.264E+00 -.135E-02 0.327E-02 0.355E-02
-.196E+02 -.470E+02 -.937E+01 0.235E+02 0.525E+02 0.928E+01 -.390E+01 -.552E+01 0.110E+00 0.107E-02 0.666E-03 0.153E-02
0.160E+03 -.150E+03 0.757E+01 -.163E+03 0.152E+03 -.774E+01 0.251E+01 -.121E+01 0.171E+00 0.288E-03 -.631E-03 0.367E-02
0.134E+03 -.210E+03 0.300E+01 -.135E+03 0.212E+03 -.347E+01 0.750E+00 -.146E+01 0.502E+00 -.621E-03 -.643E-03 0.257E-02
0.888E+00 -.584E+02 -.614E+02 -.465E+01 0.530E+02 0.610E+02 0.380E+01 0.544E+01 0.322E+00 -.216E-02 -.402E-02 -.210E-03
-.197E+03 0.496E+02 -.816E+02 0.198E+03 -.499E+02 0.821E+02 -.141E+01 0.290E+00 -.552E+00 -.129E-02 -.155E-02 -.217E-02
-.170E+03 0.952E+02 -.435E+02 0.172E+03 -.973E+02 0.438E+02 -.189E+01 0.208E+01 -.351E+00 -.602E-03 0.109E-02 -.176E-02
-.794E+02 -.101E+03 0.727E+01 0.837E+02 0.102E+03 -.127E+02 -.429E+01 -.703E+00 0.537E+01 0.175E-02 -.341E-03 -.321E-02
0.768E+02 -.204E+03 0.825E+02 -.781E+02 0.205E+03 -.829E+02 0.122E+01 -.876E+00 0.434E+00 0.372E-03 -.111E-02 -.177E-02
-.189E+02 -.184E+03 0.182E+03 0.191E+02 0.184E+03 -.183E+03 -.153E+00 -.704E+00 0.860E+00 0.108E-02 0.339E-03 0.775E-03
-.177E+03 -.684E+02 0.182E+03 0.177E+03 0.685E+02 -.183E+03 -.676E+00 -.129E+00 0.951E+00 0.147E-02 0.306E-02 0.268E-02
-.240E+03 0.562E+02 0.534E+02 0.241E+03 -.565E+02 -.539E+02 -.987E+00 0.319E+00 0.431E+00 0.188E-02 0.430E-02 0.185E-02
-.189E+03 0.626E+02 -.690E+02 0.190E+03 -.634E+02 0.698E+02 -.841E+00 0.783E+00 -.774E+00 0.969E-03 0.213E-02 0.375E-04
0.211E+03 0.292E+03 -.164E+02 -.212E+03 -.294E+03 0.163E+02 0.136E+01 0.195E+01 0.365E-01 0.113E-02 -.254E-03 -.238E-02
-.275E+02 -.515E+02 -.288E+01 0.287E+02 0.532E+02 0.267E+01 -.118E+01 -.174E+01 0.209E+00 0.188E-02 0.311E-02 0.389E-02
-.290E+02 -.302E+03 -.246E+03 0.240E+02 0.333E+03 0.276E+03 0.501E+01 -.314E+02 -.293E+02 -.248E-02 -.202E-02 -.201E-02
0.472E+03 0.458E+01 0.173E+03 -.523E+03 0.645E+01 -.195E+03 0.506E+02 -.110E+02 0.221E+02 -.785E-03 -.108E-02 -.145E-02
-.155E+03 0.434E+03 -.200E+03 0.183E+03 -.476E+03 0.225E+03 -.280E+02 0.422E+02 -.244E+02 0.954E-03 -.202E-02 -.490E-02
0.338E+03 -.301E+03 0.250E+03 -.367E+03 0.341E+03 -.276E+03 0.291E+02 -.399E+02 0.260E+02 0.395E-03 0.215E-02 -.198E-02
-.389E+03 0.211E+03 -.263E+03 0.436E+03 -.225E+03 0.290E+03 -.473E+02 0.137E+02 -.262E+02 -.808E-02 0.709E-02 0.154E-01
-.682E+02 0.619E+02 -.455E+02 0.726E+02 -.649E+02 0.482E+02 -.438E+01 0.301E+01 -.265E+01 0.678E-04 0.353E-03 0.161E-03
0.823E+02 -.423E+02 0.452E+02 -.867E+02 0.453E+02 -.478E+02 0.436E+01 -.303E+01 0.262E+01 -.116E-03 0.244E-03 0.551E-04
0.796E+02 -.549E+02 0.837E+01 -.855E+02 0.555E+02 -.941E+01 0.587E+01 -.549E+00 0.106E+01 0.184E-03 0.131E-03 0.575E-03
0.527E+02 -.897E+02 0.784E+01 -.549E+02 0.950E+02 -.873E+01 0.225E+01 -.526E+01 0.879E+00 -.225E-03 0.909E-04 0.354E-03
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-.741E+02 0.566E+02 -.147E+02 0.765E+02 -.620E+02 0.158E+02 -.240E+01 0.539E+01 -.109E+01 -.128E-03 0.770E-03 -.431E-03
0.585E+02 -.733E+02 0.156E+02 -.634E+02 0.763E+02 -.152E+02 0.491E+01 -.297E+01 -.360E+00 -.619E-04 -.156E-03 -.320E-04
0.750E+01 -.672E+02 0.681E+02 -.869E+01 0.711E+02 -.722E+02 0.119E+01 -.387E+01 0.407E+01 0.185E-03 -.217E-03 0.386E-03
-.869E+02 0.369E+02 0.117E+02 0.917E+02 -.399E+02 -.120E+02 -.483E+01 0.309E+01 0.263E+00 0.574E-04 0.486E-03 0.384E-03
-.611E+02 0.423E+02 -.519E+02 0.624E+02 -.460E+02 0.560E+02 -.130E+01 0.376E+01 -.416E+01 0.462E-04 -.847E-04 0.370E-03
0.743E+02 0.102E+03 -.677E+01 -.787E+02 -.108E+03 0.718E+01 0.439E+01 0.601E+01 -.414E+00 0.412E-03 0.554E-03 -.145E-03
-.636E+02 -.197E+02 0.690E+02 0.673E+02 0.205E+02 -.733E+02 -.373E+01 -.858E+00 0.429E+01 -.292E-04 0.243E-03 0.664E-03
-----------------------------------------------------------------------------------------------
-.433E+01 0.224E+02 0.202E+02 -.711E-13 0.639E-13 -.426E-13 0.438E+01 -.224E+02 -.202E+02 -.142E-02 0.228E-01 0.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27533 5.56944 0.24857 -0.040318 -0.046501 -0.010196
20.45374 6.48267 0.38380 -0.034768 -0.002083 0.007394
21.49008 5.76869 1.00706 0.008789 -0.007281 0.000595
21.01126 4.37980 1.28338 -0.020935 -0.041881 0.009241
22.72264 6.34474 1.30267 -0.013373 -0.016203 0.028628
22.84357 7.68279 0.94059 0.043340 -0.035629 0.012831
21.82192 8.39038 0.30757 -0.052566 0.040895 -0.019632
20.58751 7.81866 0.00755 -0.014645 -0.020707 -0.010253
22.29972 9.77785 0.05936 -0.027677 0.010397 -0.015334
23.98990 8.60118 1.15594 0.015072 -0.010807 0.034450
24.44034 11.02620 0.60110 0.011981 -0.004092 0.025213
23.88232 12.30182 0.40559 0.010717 -0.026885 0.007401
24.70390 13.42724 0.39827 0.017645 -0.010271 0.029097
26.07975 13.30110 0.59991 0.034928 -0.009325 -0.052304
26.63077 12.03989 0.83401 -0.030791 -0.030847 0.008372
25.82373 10.90638 0.81876 -0.021341 0.006441 -0.014004
27.77431 14.60320 39.54540 0.002376 -0.031773 -0.046235
27.48489 15.54822 38.55861 -0.002546 0.026408 0.011879
28.38751 15.75401 37.51288 -0.020037 0.017688 -0.024887
29.56903 15.01236 37.44394 0.000521 0.003476 0.027789
29.84871 14.06932 38.43440 0.016315 -0.014366 0.011332
28.96097 13.86755 39.49447 0.035699 0.015620 -0.000087
19.69455 4.35089 0.80452 0.011214 0.011765 -0.009243
23.61632 9.85890 0.59993 0.006386 -0.022547 0.005831
26.85629 14.45662 0.59263 -0.032581 0.038609 -0.002039
18.17335 5.79234 39.77220 0.009636 0.005341 -0.006546
21.60505 3.45277 1.81204 0.009427 -0.003374 0.005195
21.68221 10.66937 39.49793 0.003821 0.028501 -0.004726
25.03802 8.32681 1.72064 0.019199 0.011438 -0.007773
23.52689 5.79238 1.78822 0.026060 -0.008491 0.034090
19.78434 8.37639 39.52485 -0.011002 0.006970 -0.017108
22.81624 12.40968 0.22600 -0.004618 0.018461 0.022705
24.27721 14.41687 0.23059 0.006024 0.009333 -0.005179
27.69283 11.92956 1.04426 0.005179 0.001538 -0.032922
26.26617 9.93163 1.00332 -0.000924 0.020486 -0.004988
26.55308 16.11295 38.62287 0.010002 -0.002217 -0.001863
28.15919 16.49117 36.74013 -0.004118 0.012078 0.019385
30.76810 13.48200 38.38682 0.013578 0.027210 0.021339
29.19918 13.15191 0.28036 0.013484 0.021262 0.001314
19.09497 3.52983 0.86114 0.018145 0.016454 -0.005618
30.27643 15.17478 36.62954 -0.017299 -0.005092 -0.033140
-----------------------------------------------------------------------------------
total drift: 0.045895 -0.027271 0.030065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3661454496 eV
energy without entropy= -292.3780530484 energy(sigma->0) = -292.37011465
d Force = 0.9860488E-03[ 0.715E-03, 0.126E-02] d Energy = 0.1006658E-02-0.206E-04
d Force = 0.8607863E+00[ 0.869E+00, 0.853E+00] d Ewald = 0.8607870E+00-0.745E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001007 1 .order -0.000986 -0.001257 -0.000715
(g-gl).g = 0.427E-02 g.g = 0.453E-02 gl.gl = 0.407E-02
g(Force) = 0.453E-02 g(Stress)= 0.000E+00 ortho = 0.180E-04
gamma = 1.04999
trial = 0.27601
opt step = 0.64093 (harmonic = 0.64093) maximal distance =0.01171772
next E = -292.366598 (d E = -0.00146)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7808570E-03 (-0.8103611E-01)
number of electron 139.9999965 magnetization
augmentation part 5.9272905 magnetization
free energy = -0.292365358641E+03 energy without entropy= -0.292377263198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1187914E-02 (-0.1699721E-02)
number of electron 139.9999965 magnetization
augmentation part 5.9267664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
0.9797
free energy = -0.292366546554E+03 energy without entropy= -0.292378436304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.6775623E-04 (-0.4052176E-04)
number of electron 139.9999965 magnetization
augmentation part 5.9270258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
1.0074 2.0220
free energy = -0.292366478798E+03 energy without entropy= -0.292378374749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1518932E-03 (-0.2550710E-04)
number of electron 139.9999965 magnetization
augmentation part 5.9271434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.2173 0.9675 0.9675
free energy = -0.292366630691E+03 energy without entropy= -0.292378536467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9915550E-05 (-0.5060517E-05)
number of electron 139.9999965 magnetization
augmentation part 5.9271434 magnetization
free energy = -0.292366640607E+03 energy without entropy= -0.292378542625E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3662 2 -60.4649 3 -60.4546 4 -62.3553 5 -60.3414
6 -60.4533 7 -60.4647 8 -60.3585 9 -62.3865 10 -62.3755
11 -60.4107 12 -59.2286 13 -59.1551 14 -60.5020 15 -59.1787
16 -59.2095 17 -60.3920 18 -59.0036 19 -59.0313 20 -58.9322
21 -59.0442 22 -59.0558 23 -75.6118 24 -75.9031 25 -81.5157
26 -80.9551 27 -80.9467 28 -81.0509 29 -81.0457 30 -43.2025
31 -43.2104 32 -42.3286 33 -42.4365 34 -42.5777 35 -42.3246
36 -42.3234 37 -42.2563 38 -42.2820 39 -42.4924 40 -45.4623
41 -42.2195
E-fermi : -5.7413 XC(G=0): -0.1242 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4567 2.00000
2 -27.3501 2.00000
3 -26.9814 2.00000
4 -26.9353 2.00000
5 -26.8686 2.00000
6 -24.7931 2.00000
7 -24.5365 2.00000
8 -22.8895 2.00000
9 -21.7862 2.00000
10 -21.3943 2.00000
11 -20.7195 2.00000
12 -20.1354 2.00000
13 -19.2691 2.00000
14 -18.9674 2.00000
15 -18.6985 2.00000
16 -18.5158 2.00000
17 -17.6642 2.00000
18 -17.6233 2.00000
19 -16.8309 2.00000
20 -16.1075 2.00000
21 -15.9801 2.00000
22 -15.3696 2.00000
23 -15.2819 2.00000
24 -15.0906 2.00000
25 -14.9704 2.00000
26 -14.4208 2.00000
27 -13.7886 2.00000
28 -13.6503 2.00000
29 -13.3088 2.00000
30 -12.9187 2.00000
31 -12.5410 2.00000
32 -12.4021 2.00000
33 -12.2158 2.00000
34 -11.9763 2.00000
35 -11.9166 2.00000
36 -11.8593 2.00000
37 -11.8337 2.00000
38 -11.5108 2.00000
39 -11.3997 2.00000
40 -11.2179 2.00000
41 -11.1802 2.00000
42 -11.0429 2.00000
43 -10.9714 2.00000
44 -10.8101 2.00000
45 -10.6855 2.00000
46 -10.5649 2.00000
47 -10.4784 2.00000
48 -10.3750 2.00000
49 -10.3504 2.00000
50 -10.1965 2.00000
51 -10.1200 2.00000
52 -9.8729 2.00000
53 -9.4719 2.00000
54 -9.1530 2.00000
55 -8.9825 2.00000
56 -8.8621 2.00000
57 -8.5379 2.00000
58 -8.0595 2.00000
59 -7.8607 2.00000
60 -7.7721 2.00000
61 -7.6250 2.00000
62 -7.3937 2.00000
63 -7.2472 2.00000
64 -7.1167 2.00000
65 -6.7645 2.00000
66 -6.7277 2.00000
67 -6.6522 2.00000
68 -6.5420 2.00000
69 -6.2898 2.00073
70 -5.9094 1.99927
71 -4.2859 -0.00000
72 -3.2732 -0.00000
73 -2.9725 -0.00000
74 -1.7283 -0.00000
75 -1.5576 -0.00000
76 -1.3372 -0.00000
77 -1.2968 -0.00000
78 -0.8093 -0.00000
79 -0.5946 -0.00000
80 -0.4514 -0.00000
81 -0.2395 0.00000
82 -0.1794 0.00000
83 -0.1524 0.00000
84 -0.1059 0.00000
85 -0.0516 0.00000
86 -0.0329 0.00000
87 0.0097 0.00000
88 0.0439 0.00000
89 0.0744 0.00000
90 0.0894 0.00000
91 0.1018 0.00000
92 0.1127 0.00000
93 0.1171 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.001 -0.003 8.951 0.009 0.004 -19.675 -0.013
0.008 0.011 -0.010 0.009 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.984 -4.277 -0.073 -0.180 -0.556 -0.013 -0.041 -0.125
-4.277 2.190 0.098 0.103 0.368 0.009 0.026 0.080
-0.073 0.098 1.589 -0.153 0.008 0.148 -0.028 -0.010
-0.180 0.103 -0.153 1.271 0.287 -0.028 0.101 0.048
-0.556 0.368 0.008 0.287 1.906 -0.010 0.048 0.197
-0.013 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.041 0.026 -0.028 0.101 0.048 -0.004 0.009 0.008
-0.125 0.080 -0.010 0.048 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10300.16635 11817.10393 98.20721 4809.57543 -3494.38838 767.77191
Hartree 11208.03601 12837.49872 3103.70451 4639.85247 -2620.43436 313.44720
E(xc) -555.22985 -556.21861 -564.53277 -0.43842 -4.06131 2.42675
Local -23006.71888-26193.72028 -4854.62830 -9484.93076 6039.93059 -1036.92433
n-local -261.38926 -259.62547 -246.81074 3.76901 6.67605 -7.87351
augment 27.56691 29.46949 27.14030 1.73709 0.46523 0.14173
Kinetic 2279.79942 2317.69554 2428.06030 30.53391 71.14832 -38.73415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3694403 -6.3968218 -7.4596322 0.0987334 -0.6638473 0.2556076
in kB -0.1594527 -0.1601382 -0.1867446 0.0024717 -0.0166188 0.0063989
external PRESSURE = -0.1687785 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.428E+02 0.297E+02 -.109E+03 -.392E+02 -.300E+02 -.259E+01 -.358E+01 0.234E+00 0.245E-02 -.155E-02 0.167E-03
0.121E+03 -.159E+01 0.511E+02 -.122E+03 0.258E+01 -.515E+02 0.275E+00 -.102E+01 0.459E+00 0.359E-03 -.800E-04 0.353E-03
-.428E+02 0.112E+03 -.475E+02 0.439E+02 -.112E+03 0.478E+02 -.104E+01 -.330E-01 -.350E+00 -.141E-02 0.106E-02 0.446E-03
0.466E+01 0.119E+03 -.353E+02 -.207E+01 -.116E+03 0.352E+02 -.256E+01 -.353E+01 0.221E+00 -.165E-02 0.574E-03 -.227E-02
-.144E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.106E+03 -.241E+01 0.168E+01 -.147E+01 -.233E-03 0.279E-02 0.309E-02
-.528E+02 0.101E+03 -.500E+02 0.531E+02 -.102E+03 0.504E+02 -.273E+00 0.114E+01 -.394E+00 -.330E-03 0.269E-02 0.474E-02
0.116E+03 -.167E+02 0.538E+02 -.117E+03 0.166E+02 -.542E+02 0.115E+01 0.116E+00 0.410E+00 0.113E-02 0.124E-02 0.349E-02
0.206E+03 -.774E+02 0.107E+03 -.209E+03 0.790E+02 -.108E+03 0.243E+01 -.163E+01 0.146E+01 -.186E-03 -.759E-03 0.123E-02
0.959E+02 -.983E+01 0.429E+02 -.980E+02 0.601E+01 -.427E+02 0.202E+01 0.384E+01 -.293E+00 0.226E-02 0.177E-02 0.271E-02
-.372E+02 0.832E+02 -.468E+02 0.343E+02 -.864E+02 0.466E+02 0.294E+01 0.320E+01 0.268E+00 -.202E-02 0.420E-02 0.473E-02
-.196E+02 -.470E+02 -.929E+01 0.235E+02 0.525E+02 0.920E+01 -.392E+01 -.551E+01 0.107E+00 0.137E-02 0.826E-03 0.190E-02
0.160E+03 -.151E+03 0.729E+01 -.163E+03 0.152E+03 -.745E+01 0.251E+01 -.117E+01 0.161E+00 0.441E-03 -.923E-03 0.466E-02
0.134E+03 -.210E+03 0.276E+01 -.135E+03 0.212E+03 -.324E+01 0.752E+00 -.147E+01 0.503E+00 -.738E-03 -.823E-03 0.317E-02
0.632E+00 -.584E+02 -.613E+02 -.442E+01 0.529E+02 0.609E+02 0.378E+01 0.545E+01 0.311E+00 -.240E-02 -.487E-02 -.450E-03
-.197E+03 0.496E+02 -.811E+02 0.198E+03 -.500E+02 0.816E+02 -.140E+01 0.321E+00 -.551E+00 -.142E-02 -.199E-02 -.296E-02
-.170E+03 0.954E+02 -.431E+02 0.172E+03 -.975E+02 0.434E+02 -.187E+01 0.207E+01 -.347E+00 -.777E-03 0.145E-02 -.239E-02
-.790E+02 -.101E+03 0.747E+01 0.833E+02 0.101E+03 -.129E+02 -.429E+01 -.700E+00 0.536E+01 0.230E-02 -.377E-03 -.414E-02
0.772E+02 -.204E+03 0.826E+02 -.785E+02 0.205E+03 -.831E+02 0.121E+01 -.860E+00 0.436E+00 0.557E-03 -.136E-02 -.250E-02
-.189E+02 -.184E+03 0.182E+03 0.190E+02 0.184E+03 -.183E+03 -.161E+00 -.701E+00 0.847E+00 0.139E-02 0.468E-03 0.964E-03
-.177E+03 -.687E+02 0.182E+03 0.178E+03 0.688E+02 -.183E+03 -.680E+00 -.121E+00 0.934E+00 0.192E-02 0.397E-02 0.353E-02
-.240E+03 0.559E+02 0.532E+02 0.241E+03 -.562E+02 -.536E+02 -.988E+00 0.317E+00 0.415E+00 0.254E-02 0.562E-02 0.242E-02
-.189E+03 0.627E+02 -.690E+02 0.189E+03 -.634E+02 0.698E+02 -.840E+00 0.779E+00 -.757E+00 0.150E-02 0.279E-02 -.307E-04
0.211E+03 0.292E+03 -.161E+02 -.212E+03 -.294E+03 0.161E+02 0.139E+01 0.198E+01 0.504E-01 0.151E-02 -.384E-03 -.304E-02
-.274E+02 -.515E+02 -.271E+01 0.286E+02 0.533E+02 0.248E+01 -.119E+01 -.177E+01 0.228E+00 0.225E-02 0.391E-02 0.505E-02
-.290E+02 -.301E+03 -.246E+03 0.239E+02 0.333E+03 0.275E+03 0.505E+01 -.314E+02 -.293E+02 -.271E-02 -.223E-02 -.281E-02
0.472E+03 0.463E+01 0.173E+03 -.523E+03 0.634E+01 -.195E+03 0.505E+02 -.110E+02 0.220E+02 -.472E-03 -.179E-02 -.154E-02
-.155E+03 0.434E+03 -.200E+03 0.183E+03 -.476E+03 0.224E+03 -.280E+02 0.422E+02 -.244E+02 0.672E-03 -.241E-02 -.681E-02
0.338E+03 -.301E+03 0.250E+03 -.367E+03 0.340E+03 -.276E+03 0.291E+02 -.399E+02 0.261E+02 0.583E-03 0.239E-02 -.277E-02
-.388E+03 0.211E+03 -.265E+03 0.435E+03 -.224E+03 0.291E+03 -.472E+02 0.136E+02 -.263E+02 -.115E-01 0.956E-02 0.205E-01
-.682E+02 0.619E+02 -.456E+02 0.726E+02 -.649E+02 0.482E+02 -.438E+01 0.301E+01 -.265E+01 -.144E-04 0.466E-03 0.194E-03
0.823E+02 -.423E+02 0.452E+02 -.866E+02 0.453E+02 -.479E+02 0.436E+01 -.304E+01 0.263E+01 -.120E-03 0.272E-03 0.844E-04
0.796E+02 -.550E+02 0.817E+01 -.855E+02 0.556E+02 -.919E+01 0.585E+01 -.572E+00 0.105E+01 0.260E-03 0.132E-03 0.706E-03
0.527E+02 -.898E+02 0.765E+01 -.549E+02 0.950E+02 -.853E+01 0.224E+01 -.526E+01 0.867E+00 -.238E-03 0.132E-03 0.405E-03
-.892E+02 0.245E+02 -.338E+02 0.949E+02 -.251E+02 0.349E+02 -.566E+01 0.608E+00 -.115E+01 -.394E-03 -.146E-04 -.364E-03
-.742E+02 0.567E+02 -.146E+02 0.766E+02 -.621E+02 0.157E+02 -.240E+01 0.539E+01 -.109E+01 -.178E-03 0.105E-02 -.569E-03
0.585E+02 -.732E+02 0.156E+02 -.634E+02 0.762E+02 -.153E+02 0.490E+01 -.297E+01 -.351E+00 -.185E-04 -.207E-03 -.779E-04
0.755E+01 -.672E+02 0.681E+02 -.874E+01 0.710E+02 -.721E+02 0.120E+01 -.386E+01 0.406E+01 0.240E-03 -.306E-03 0.523E-03
-.869E+02 0.368E+02 0.117E+02 0.918E+02 -.398E+02 -.119E+02 -.483E+01 0.308E+01 0.265E+00 0.423E-04 0.639E-03 0.504E-03
-.611E+02 0.422E+02 -.519E+02 0.624E+02 -.459E+02 0.561E+02 -.131E+01 0.376E+01 -.416E+01 0.970E-04 -.724E-04 0.438E-03
0.743E+02 0.102E+03 -.673E+01 -.787E+02 -.108E+03 0.713E+01 0.440E+01 0.602E+01 -.413E+00 0.568E-03 0.738E-03 -.177E-03
-.635E+02 -.197E+02 0.690E+02 0.672E+02 0.206E+02 -.733E+02 -.372E+01 -.864E+00 0.428E+01 -.783E-04 0.288E-03 0.902E-03
-----------------------------------------------------------------------------------------------
-.440E+01 0.223E+02 0.202E+02 0.213E-12 0.128E-12 -.142E-13 0.444E+01 -.223E+02 -.202E+02 -.247E-02 0.289E-01 0.341E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27669 5.56863 0.24839 -0.146581 -0.045692 -0.046863
20.45375 6.48185 0.38396 -0.034248 -0.026053 0.014686
21.48934 5.76785 1.00742 0.048984 0.003206 0.013670
21.01050 4.37897 1.28203 0.021448 -0.102270 0.045413
22.72177 6.34503 1.30447 -0.018410 -0.055037 0.037705
22.84310 7.68276 0.94318 0.024787 -0.011200 -0.001491
21.82194 8.39011 0.30886 -0.079074 0.017979 -0.019334
20.58735 7.81686 0.00829 0.014709 0.045897 -0.023494
22.29987 9.77747 0.05998 -0.057449 0.020041 -0.036052
23.98811 8.60216 1.15932 0.062386 -0.034041 0.062914
24.44057 11.02535 0.60198 -0.042631 -0.007384 0.017016
23.88151 12.30026 0.40779 0.008512 0.043061 0.002111
24.70369 13.42621 0.39970 0.025189 -0.036994 0.034097
26.08043 13.29930 0.59905 -0.012028 0.006243 -0.063142
26.63037 12.03766 0.83196 -0.013616 0.009289 0.006087
25.82303 10.90525 0.81756 0.012484 -0.020738 -0.007388
27.77423 14.60228 39.54310 -0.007813 -0.016518 -0.048434
27.48443 15.54721 38.55624 -0.022111 0.044031 0.017128
28.38822 15.75530 37.51217 -0.024982 0.027817 -0.045518
29.57104 15.01560 37.44408 0.006510 0.016481 -0.003286
29.85098 14.07298 38.43459 0.034634 -0.018925 -0.011553
28.96211 13.86918 39.49261 0.034384 0.000600 0.030911
19.69439 4.34962 0.80311 0.030978 0.026269 -0.006876
23.61602 9.85873 0.60131 -0.004001 -0.027069 0.003651
26.85621 14.45537 0.59052 -0.024313 0.027370 -0.004876
18.17346 5.79120 39.77231 0.064912 0.004110 0.012282
21.60454 3.45066 1.81010 -0.012826 0.040781 -0.016006
21.68185 10.66793 39.49655 0.027688 0.013853 0.013309
25.03530 8.32852 1.72731 -0.008076 0.022456 -0.026645
23.52604 5.79270 1.79063 0.019042 -0.005578 0.030822
19.78498 8.37481 39.52439 -0.012476 0.004063 -0.015141
22.81460 12.41179 0.22997 0.024334 -0.003917 0.028840
24.27731 14.41639 0.23420 0.004909 0.005780 -0.007168
27.69227 11.92870 1.04104 0.023665 -0.010861 -0.030583
26.26628 9.93078 1.00166 -0.005917 0.016578 -0.005692
26.55206 16.11255 38.61905 0.027001 -0.020094 0.001673
28.15882 16.49238 36.73873 0.002583 -0.001267 0.035087
30.77137 13.48701 38.38686 0.009971 0.028050 0.027241
29.20103 13.15470 0.27944 0.013162 0.018582 -0.000961
19.09490 3.52870 0.85946 0.012721 0.012837 -0.007015
30.27793 15.17950 36.62843 -0.028441 -0.011735 -0.007127
-----------------------------------------------------------------------------------
total drift: 0.041724 -0.029664 0.029095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3666406069 eV
energy without entropy= -292.3785426251 energy(sigma->0) = -292.37060795
d Force = 0.4788364E-03[ 0.117E-04, 0.946E-03] d Energy = 0.4951573E-03-0.163E-04
d Force = 0.1163299E+01[ 0.118E+01, 0.115E+01] d Ewald = 0.1163301E+01-0.195E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2902408E-03 (-0.3999600E-01)
number of electron 139.9999968 magnetization
augmentation part 5.9280231 magnetization
free energy = -0.292366920932E+03 energy without entropy= -0.292378821171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5824128E-03 (-0.8334209E-03)
number of electron 139.9999968 magnetization
augmentation part 5.9279582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
0.9911
free energy = -0.292367503345E+03 energy without entropy= -0.292379388959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2522681E-04 (-0.2048632E-04)
number of electron 139.9999968 magnetization
augmentation part 5.9279378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
0.9955 2.0755
free energy = -0.292367478118E+03 energy without entropy= -0.292379366216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8228015E-04 (-0.1347538E-04)
number of electron 139.9999968 magnetization
augmentation part 5.9281605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
2.2153 0.9772 0.9772
free energy = -0.292367560398E+03 energy without entropy= -0.292379453237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4521249E-05 (-0.2635045E-05)
number of electron 139.9999968 magnetization
augmentation part 5.9281605 magnetization
free energy = -0.292367564919E+03 energy without entropy= -0.292379454717E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3655 2 -60.4613 3 -60.4513 4 -62.3544 5 -60.3388
6 -60.4509 7 -60.4618 8 -60.3551 9 -62.3855 10 -62.3739
11 -60.4098 12 -59.2288 13 -59.1537 14 -60.5000 15 -59.1779
16 -59.2091 17 -60.3930 18 -59.0046 19 -59.0320 20 -58.9341
21 -59.0456 22 -59.0572 23 -75.6101 24 -75.8987 25 -81.5149
26 -80.9596 27 -80.9493 28 -81.0524 29 -81.0471 30 -43.1989
31 -43.2076 32 -42.3273 33 -42.4305 34 -42.5770 35 -42.3293
36 -42.3263 37 -42.2601 38 -42.2866 39 -42.4957 40 -45.4594
41 -42.2172
E-fermi : -5.7401 XC(G=0): -0.1229 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4600 2.00000
2 -27.3614 2.00000
3 -26.9879 2.00000
4 -26.9315 2.00000
5 -26.8833 2.00000
6 -24.7915 2.00000
7 -24.5401 2.00000
8 -22.8849 2.00000
9 -21.7862 2.00000
10 -21.3940 2.00000
11 -20.7153 2.00000
12 -20.1327 2.00000
13 -19.2667 2.00000
14 -18.9679 2.00000
15 -18.7000 2.00000
16 -18.5143 2.00000
17 -17.6617 2.00000
18 -17.6204 2.00000
19 -16.8303 2.00000
20 -16.1050 2.00000
21 -15.9800 2.00000
22 -15.3699 2.00000
23 -15.2784 2.00000
24 -15.0910 2.00000
25 -14.9687 2.00000
26 -14.4203 2.00000
27 -13.7886 2.00000
28 -13.6505 2.00000
29 -13.3055 2.00000
30 -12.9139 2.00000
31 -12.5397 2.00000
32 -12.4011 2.00000
33 -12.2179 2.00000
34 -11.9748 2.00000
35 -11.9138 2.00000
36 -11.8585 2.00000
37 -11.8317 2.00000
38 -11.5121 2.00000
39 -11.4002 2.00000
40 -11.2191 2.00000
41 -11.1809 2.00000
42 -11.0453 2.00000
43 -10.9706 2.00000
44 -10.8113 2.00000
45 -10.6878 2.00000
46 -10.5665 2.00000
47 -10.4810 2.00000
48 -10.3776 2.00000
49 -10.3558 2.00000
50 -10.1964 2.00000
51 -10.1178 2.00000
52 -9.8697 2.00000
53 -9.4731 2.00000
54 -9.1527 2.00000
55 -8.9834 2.00000
56 -8.8609 2.00000
57 -8.5395 2.00000
58 -8.0598 2.00000
59 -7.8612 2.00000
60 -7.7711 2.00000
61 -7.6232 2.00000
62 -7.3951 2.00000
63 -7.2477 2.00000
64 -7.1178 2.00000
65 -6.7657 2.00000
66 -6.7278 2.00000
67 -6.6528 2.00000
68 -6.5430 2.00000
69 -6.2904 2.00070
70 -5.9082 1.99930
71 -4.2823 -0.00000
72 -3.2686 -0.00000
73 -2.9671 -0.00000
74 -1.7274 -0.00000
75 -1.5555 -0.00000
76 -1.3387 -0.00000
77 -1.2981 -0.00000
78 -0.8091 -0.00000
79 -0.5954 -0.00000
80 -0.4508 -0.00000
81 -0.2413 0.00000
82 -0.1747 0.00000
83 -0.1507 0.00000
84 -0.1052 0.00000
85 -0.0508 0.00000
86 -0.0353 0.00000
87 0.0109 0.00000
88 0.0450 0.00000
89 0.0754 0.00000
90 0.0901 0.00000
91 0.1022 0.00000
92 0.1135 0.00000
93 0.1185 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.660 0.004 0.019
-0.000 -0.000 -0.003 8.951 0.009 0.004 -19.674 -0.013
0.009 0.011 -0.010 0.009 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.008 -4.291 -0.072 -0.183 -0.563 -0.012 -0.042 -0.127
-4.291 2.198 0.098 0.105 0.372 0.009 0.026 0.081
-0.072 0.098 1.590 -0.153 0.007 0.148 -0.028 -0.011
-0.183 0.105 -0.153 1.272 0.288 -0.028 0.102 0.049
-0.563 0.372 0.007 0.288 1.909 -0.010 0.048 0.198
-0.012 0.009 0.148 -0.028 -0.010 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.102 0.048 -0.004 0.009 0.008
-0.127 0.081 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10299.01831 11815.67698 99.87560 4810.93362 -3495.62016 769.33964
Hartree 11206.63174 12836.70746 3105.07041 4641.01757 -2621.34872 314.31878
E(xc) -555.24193 -556.23492 -564.54416 -0.43717 -4.06239 2.42925
Local -23004.04304-26191.54343 -4857.63880 -9487.47719 6042.01148 -1039.23597
n-local -261.41872 -259.64491 -246.84098 3.77585 6.68018 -7.89290
augment 27.56811 29.47236 27.14311 1.73824 0.46696 0.14032
Kinetic 2279.84273 2317.84018 2428.09582 30.51652 71.17422 -38.76384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2429503 -6.3264240 -7.4391477 0.0674341 -0.6984221 0.3352715
in kB -0.1562861 -0.1583758 -0.1862318 0.0016881 -0.0174843 0.0083932
external PRESSURE = -0.1669646 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.428E+02 0.297E+02 -.109E+03 -.393E+02 -.299E+02 -.258E+01 -.357E+01 0.236E+00 -.163E-02 -.225E-02 -.734E-03
0.121E+03 -.160E+01 0.510E+02 -.122E+03 0.259E+01 -.515E+02 0.290E+00 -.101E+01 0.456E+00 -.209E-02 -.147E-02 -.471E-04
-.428E+02 0.112E+03 -.475E+02 0.439E+02 -.112E+03 0.479E+02 -.104E+01 -.284E-01 -.348E+00 -.840E-03 -.132E-02 0.121E-02
0.472E+01 0.119E+03 -.352E+02 -.215E+01 -.115E+03 0.350E+02 -.256E+01 -.352E+01 0.214E+00 -.155E-02 -.179E-02 -.832E-03
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.107E+03 -.239E+01 0.168E+01 -.148E+01 -.103E-03 0.401E-04 0.297E-02
-.527E+02 0.101E+03 -.500E+02 0.530E+02 -.102E+03 0.504E+02 -.292E+00 0.113E+01 -.394E+00 0.635E-03 0.140E-02 0.385E-02
0.116E+03 -.167E+02 0.537E+02 -.117E+03 0.166E+02 -.541E+02 0.116E+01 0.106E+00 0.414E+00 -.877E-03 0.158E-02 0.164E-02
0.206E+03 -.773E+02 0.107E+03 -.209E+03 0.789E+02 -.108E+03 0.242E+01 -.162E+01 0.146E+01 -.125E-02 0.423E-03 0.160E-03
0.957E+02 -.978E+01 0.428E+02 -.978E+02 0.594E+01 -.426E+02 0.202E+01 0.383E+01 -.296E+00 0.819E-04 0.184E-02 0.121E-02
-.369E+02 0.831E+02 -.469E+02 0.340E+02 -.864E+02 0.467E+02 0.293E+01 0.320E+01 0.264E+00 -.635E-04 0.218E-02 0.398E-02
-.196E+02 -.471E+02 -.931E+01 0.235E+02 0.526E+02 0.922E+01 -.393E+01 -.550E+01 0.997E-01 0.953E-03 0.748E-03 0.144E-02
0.161E+03 -.151E+03 0.711E+01 -.163E+03 0.152E+03 -.726E+01 0.251E+01 -.115E+01 0.161E+00 0.203E-03 0.191E-04 0.327E-02
0.134E+03 -.211E+03 0.249E+01 -.135E+03 0.212E+03 -.296E+01 0.747E+00 -.146E+01 0.490E+00 -.196E-03 -.861E-03 0.223E-02
0.333E+00 -.583E+02 -.609E+02 -.412E+01 0.529E+02 0.606E+02 0.377E+01 0.545E+01 0.319E+00 -.188E-02 -.338E-02 -.763E-03
-.197E+03 0.496E+02 -.808E+02 0.198E+03 -.499E+02 0.814E+02 -.139E+01 0.337E+00 -.560E+00 -.768E-03 -.117E-02 -.232E-02
-.170E+03 0.955E+02 -.428E+02 0.172E+03 -.976E+02 0.431E+02 -.186E+01 0.207E+01 -.339E+00 0.112E-03 0.555E-03 -.160E-02
-.787E+02 -.100E+03 0.771E+01 0.830E+02 0.101E+03 -.131E+02 -.429E+01 -.689E+00 0.537E+01 0.171E-02 0.140E-03 -.317E-02
0.774E+02 -.204E+03 0.827E+02 -.786E+02 0.205E+03 -.831E+02 0.122E+01 -.863E+00 0.426E+00 -.290E-03 0.221E-03 -.209E-02
-.189E+02 -.184E+03 0.182E+03 0.190E+02 0.184E+03 -.183E+03 -.158E+00 -.708E+00 0.856E+00 0.516E-03 0.153E-02 -.425E-03
-.177E+03 -.689E+02 0.181E+03 0.178E+03 0.690E+02 -.182E+03 -.687E+00 -.119E+00 0.920E+00 0.198E-02 0.299E-02 0.151E-02
-.240E+03 0.557E+02 0.530E+02 0.241E+03 -.560E+02 -.534E+02 -.994E+00 0.327E+00 0.409E+00 0.305E-02 0.315E-02 0.177E-02
-.188E+03 0.626E+02 -.690E+02 0.189E+03 -.634E+02 0.698E+02 -.847E+00 0.777E+00 -.761E+00 0.212E-02 0.144E-02 0.413E-03
0.211E+03 0.292E+03 -.159E+02 -.212E+03 -.294E+03 0.159E+02 0.138E+01 0.196E+01 0.640E-01 -.142E-03 -.268E-03 -.255E-02
-.272E+02 -.514E+02 -.255E+01 0.284E+02 0.531E+02 0.230E+01 -.119E+01 -.174E+01 0.248E+00 0.179E-02 0.232E-02 0.367E-02
-.290E+02 -.301E+03 -.246E+03 0.239E+02 0.333E+03 0.275E+03 0.506E+01 -.315E+02 -.292E+02 -.188E-02 -.136E-02 -.191E-02
0.473E+03 0.448E+01 0.173E+03 -.523E+03 0.655E+01 -.195E+03 0.506E+02 -.110E+02 0.221E+02 0.253E-02 -.220E-02 -.294E-04
-.155E+03 0.434E+03 -.200E+03 0.183E+03 -.477E+03 0.224E+03 -.280E+02 0.423E+02 -.244E+02 -.782E-03 -.216E-03 -.486E-02
0.338E+03 -.301E+03 0.251E+03 -.367E+03 0.340E+03 -.277E+03 0.291E+02 -.398E+02 0.261E+02 -.180E-04 0.624E-03 -.119E-02
-.388E+03 0.210E+03 -.266E+03 0.435E+03 -.224E+03 0.292E+03 -.472E+02 0.136E+02 -.264E+02 -.925E-02 0.606E-02 0.125E-01
-.682E+02 0.619E+02 -.456E+02 0.726E+02 -.649E+02 0.483E+02 -.438E+01 0.300E+01 -.265E+01 0.475E-04 -.260E-04 0.293E-03
0.822E+02 -.423E+02 0.453E+02 -.866E+02 0.453E+02 -.479E+02 0.436E+01 -.303E+01 0.263E+01 -.427E-03 0.201E-03 -.624E-04
0.797E+02 -.550E+02 0.802E+01 -.855E+02 0.556E+02 -.903E+01 0.585E+01 -.585E+00 0.104E+01 0.707E-04 0.163E-03 0.494E-03
0.526E+02 -.897E+02 0.753E+01 -.549E+02 0.950E+02 -.840E+01 0.224E+01 -.525E+01 0.860E+00 -.214E-03 0.179E-03 0.253E-03
-.892E+02 0.245E+02 -.337E+02 0.949E+02 -.251E+02 0.348E+02 -.566E+01 0.603E+00 -.114E+01 -.559E-04 -.521E-04 -.265E-03
-.742E+02 0.568E+02 -.145E+02 0.766E+02 -.622E+02 0.156E+02 -.241E+01 0.539E+01 -.109E+01 0.137E-04 0.565E-03 -.379E-03
0.586E+02 -.732E+02 0.157E+02 -.635E+02 0.761E+02 -.153E+02 0.490E+01 -.297E+01 -.344E+00 0.355E-04 0.195E-04 -.183E-03
0.759E+01 -.672E+02 0.681E+02 -.879E+01 0.710E+02 -.722E+02 0.120E+01 -.386E+01 0.406E+01 0.143E-03 -.110E-03 0.265E-03
-.870E+02 0.367E+02 0.117E+02 0.919E+02 -.397E+02 -.119E+02 -.484E+01 0.308E+01 0.265E+00 0.188E-03 0.369E-03 0.365E-03
-.611E+02 0.421E+02 -.520E+02 0.624E+02 -.459E+02 0.562E+02 -.131E+01 0.375E+01 -.417E+01 0.328E-03 -.787E-04 0.311E-03
0.744E+02 0.102E+03 -.669E+01 -.787E+02 -.108E+03 0.710E+01 0.440E+01 0.602E+01 -.411E+00 0.330E-03 0.645E-03 -.192E-03
-.634E+02 -.198E+02 0.690E+02 0.671E+02 0.206E+02 -.733E+02 -.371E+01 -.867E+00 0.428E+01 0.981E-04 0.249E-03 0.443E-03
-----------------------------------------------------------------------------------------------
-.442E+01 0.223E+02 0.202E+02 -.128E-12 -.334E-12 0.142E-12 0.446E+01 -.223E+02 -.202E+02 -.737E-02 0.131E-01 0.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27625 5.56765 0.24783 -0.058026 -0.041532 -0.013270
20.45343 6.48104 0.38420 -0.020257 -0.024520 0.015265
21.48929 5.76730 1.00781 0.023330 -0.011586 0.012816
21.01017 4.37744 1.28153 0.013932 -0.034163 0.019014
22.72100 6.34471 1.30607 0.003527 -0.042259 0.037523
22.84301 7.68263 0.94496 -0.013788 -0.001817 -0.015063
21.82121 8.39009 0.30957 -0.037846 -0.001763 0.000435
20.58737 7.81604 0.00858 0.003773 0.048116 -0.027857
22.29945 9.77740 0.06008 -0.040818 -0.010098 -0.020256
23.98745 8.60253 1.16225 0.016114 -0.028949 0.035112
24.44034 11.02469 0.60275 -0.061048 -0.007107 0.010103
23.88103 12.29959 0.40932 0.004029 0.056090 0.004910
24.70378 13.42515 0.40101 0.014738 -0.014327 0.025387
26.08080 13.29812 0.59786 -0.024750 0.012105 -0.054819
26.62996 12.03620 0.83060 0.007950 0.031010 0.001733
25.82266 10.90428 0.81666 0.014243 -0.019686 -0.005355
27.77410 14.60149 39.54106 -0.014128 -0.003041 -0.034007
27.48390 15.54693 38.55475 -0.003392 0.039817 0.003161
28.38847 15.75646 37.51125 -0.020020 0.007835 -0.025354
29.57249 15.01800 37.44415 -0.000778 0.024153 -0.017130
29.85288 14.07533 38.43461 0.025217 -0.005243 -0.020582
28.96321 13.87032 39.49162 0.027054 0.004474 0.027365
19.69456 4.34898 0.80207 0.015120 -0.002917 -0.002499
23.61578 9.85836 0.60230 -0.017533 -0.023129 0.000130
26.85592 14.45477 0.58901 -0.013803 0.015362 -0.015444
18.17414 5.79045 39.77250 -0.019760 0.018130 -0.024793
21.60406 3.44959 1.80861 0.012772 -0.006625 0.010496
21.68185 10.66707 39.49572 0.020959 0.035300 0.003941
25.03335 8.32991 1.73167 0.033758 0.012806 -0.003388
23.52562 5.79287 1.79259 0.012772 -0.006141 0.029019
19.78530 8.37376 39.52393 -0.014371 0.004147 -0.015228
22.81369 12.41321 0.23298 0.037258 -0.014526 0.031270
24.27742 14.41611 0.23662 0.010513 -0.010202 -0.005342
27.69210 11.92800 1.03854 0.026888 -0.017353 -0.030168
26.26629 9.93035 1.00045 -0.003513 0.003233 -0.004506
26.55161 16.11209 38.61643 0.019408 -0.020572 0.006588
28.15859 16.49321 36.73810 0.002567 0.005080 0.027526
30.77372 13.49073 38.38715 0.019476 0.021304 0.028686
29.20242 13.15681 0.27879 0.015077 0.009459 0.006596
19.09497 3.52803 0.85823 0.014193 0.013923 -0.007533
30.27870 15.18265 36.62760 -0.030835 -0.014784 0.005516
-----------------------------------------------------------------------------------
total drift: 0.039748 -0.023990 0.032938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3675649195 eV
energy without entropy= -292.3794547173 energy(sigma->0) = -292.37152819
d Force = 0.8944619E-03[ 0.641E-03, 0.115E-02] d Energy = 0.9243126E-03-0.299E-04
d Force = 0.9064611E+00[ 0.913E+00, 0.900E+00] d Ewald = 0.9064612E+00-0.147E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000924 1 .order -0.000894 -0.001148 -0.000641
(g-gl).g = 0.591E-02 g.g = 0.589E-02 gl.gl = 0.453E-02
g(Force) = 0.589E-02 g(Stress)= 0.000E+00 ortho = 0.321E-04
gamma = 1.30278
trial = 0.19362
opt step = 0.43837 (harmonic = 0.43837) maximal distance =0.00987745
next E = -292.367940 (d E = -0.00130)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.5488525E-03 (-0.6390636E-01)
number of electron 139.9999970 magnetization
augmentation part 5.9291720 magnetization
free energy = -0.292367011546E+03 energy without entropy= -0.292378899971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9205659E-03 (-0.1327005E-02)
number of electron 139.9999970 magnetization
augmentation part 5.9291512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
0.9925
free energy = -0.292367932112E+03 energy without entropy= -0.292379802469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4583115E-04 (-0.3277974E-04)
number of electron 139.9999970 magnetization
augmentation part 5.9291043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
0.9981 2.0695
free energy = -0.292367886281E+03 energy without entropy= -0.292379759197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1238702E-03 (-0.2142793E-04)
number of electron 139.9999970 magnetization
augmentation part 5.9293730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
2.2111 0.9787 0.9787
free energy = -0.292368010151E+03 energy without entropy= -0.292379888519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6322824E-05 (-0.4295612E-05)
number of electron 139.9999970 magnetization
augmentation part 5.9293730 magnetization
free energy = -0.292368016474E+03 energy without entropy= -0.292379891192E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3652 2 -60.4565 3 -60.4472 4 -62.3536 5 -60.3355
6 -60.4475 7 -60.4581 8 -60.3510 9 -62.3842 10 -62.3716
11 -60.4075 12 -59.2284 13 -59.1513 14 -60.4970 15 -59.1761
16 -59.2075 17 -60.3937 18 -59.0055 19 -59.0322 20 -58.9357
21 -59.0469 22 -59.0585 23 -75.6079 24 -75.8926 25 -81.5141
26 -80.9659 27 -80.9530 28 -81.0540 29 -81.0485 30 -43.1942
31 -43.2039 32 -42.3246 33 -42.4219 34 -42.5752 35 -42.3344
36 -42.3295 37 -42.2645 38 -42.2919 39 -42.4994 40 -45.4561
41 -42.2139
E-fermi : -5.7380 XC(G=0): -0.1228 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4639 2.00000
2 -27.3765 2.00000
3 -26.9958 2.00000
4 -26.9262 2.00000
5 -26.9025 2.00000
6 -24.7889 2.00000
7 -24.5449 2.00000
8 -22.8788 2.00000
9 -21.7854 2.00000
10 -21.3929 2.00000
11 -20.7096 2.00000
12 -20.1291 2.00000
13 -19.2631 2.00000
14 -18.9677 2.00000
15 -18.7013 2.00000
16 -18.5119 2.00000
17 -17.6585 2.00000
18 -17.6162 2.00000
19 -16.8293 2.00000
20 -16.1014 2.00000
21 -15.9795 2.00000
22 -15.3699 2.00000
23 -15.2739 2.00000
24 -15.0910 2.00000
25 -14.9661 2.00000
26 -14.4190 2.00000
27 -13.7884 2.00000
28 -13.6501 2.00000
29 -13.3009 2.00000
30 -12.9078 2.00000
31 -12.5376 2.00000
32 -12.3995 2.00000
33 -12.2207 2.00000
34 -11.9726 2.00000
35 -11.9101 2.00000
36 -11.8574 2.00000
37 -11.8291 2.00000
38 -11.5134 2.00000
39 -11.4001 2.00000
40 -11.2199 2.00000
41 -11.1819 2.00000
42 -11.0483 2.00000
43 -10.9689 2.00000
44 -10.8123 2.00000
45 -10.6907 2.00000
46 -10.5679 2.00000
47 -10.4840 2.00000
48 -10.3816 2.00000
49 -10.3616 2.00000
50 -10.1957 2.00000
51 -10.1145 2.00000
52 -9.8656 2.00000
53 -9.4740 2.00000
54 -9.1516 2.00000
55 -8.9841 2.00000
56 -8.8589 2.00000
57 -8.5410 2.00000
58 -8.0595 2.00000
59 -7.8621 2.00000
60 -7.7698 2.00000
61 -7.6208 2.00000
62 -7.3972 2.00000
63 -7.2481 2.00000
64 -7.1187 2.00000
65 -6.7670 2.00000
66 -6.7276 2.00000
67 -6.6533 2.00000
68 -6.5435 2.00000
69 -6.2905 2.00066
70 -5.9061 1.99934
71 -4.2778 -0.00000
72 -3.2625 -0.00000
73 -2.9602 -0.00000
74 -1.7256 -0.00000
75 -1.5523 -0.00000
76 -1.3400 -0.00000
77 -1.2991 -0.00000
78 -0.8084 -0.00000
79 -0.5958 -0.00000
80 -0.4505 -0.00000
81 -0.2425 0.00000
82 -0.1697 0.00000
83 -0.1482 0.00000
84 -0.1041 0.00000
85 -0.0499 0.00000
86 -0.0382 0.00000
87 0.0110 0.00000
88 0.0467 0.00000
89 0.0757 0.00000
90 0.0907 0.00000
91 0.1014 0.00000
92 0.1138 0.00000
93 0.1188 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.003 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.003 8.951 0.010 0.005 -19.673 -0.013
0.009 0.012 -0.010 0.010 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.037 -4.309 -0.071 -0.186 -0.572 -0.012 -0.042 -0.128
-4.309 2.208 0.097 0.107 0.378 0.009 0.027 0.082
-0.071 0.097 1.592 -0.153 0.006 0.148 -0.028 -0.011
-0.186 0.107 -0.153 1.273 0.289 -0.028 0.102 0.049
-0.572 0.378 0.006 0.289 1.912 -0.011 0.049 0.198
-0.012 0.009 0.148 -0.028 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.028 0.102 0.049 -0.004 0.009 0.008
-0.128 0.082 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10297.53831 11813.85984 102.00719 4812.64908 -3497.15890 771.31168
Hartree 11204.83135 12835.68170 3106.80773 4642.47710 -2622.49260 315.41483
E(xc) -555.25719 -556.25550 -564.55835 -0.43558 -4.06371 2.43239
Local -23000.60717-26188.75173 -4861.47632 -9490.68048 6044.61140 -1042.14224
n-local -261.45534 -259.66457 -246.87995 3.78572 6.68210 -7.91656
augment 27.56957 29.47603 27.14694 1.73966 0.46925 0.13852
Kinetic 2279.89524 2318.02172 2428.13769 30.49409 71.20772 -38.80279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0853747 -6.2326448 -7.4152109 0.0295834 -0.7447481 0.4358408
in kB -0.1523414 -0.1560282 -0.1856325 0.0007406 -0.0186440 0.0109108
external PRESSURE = -0.1646674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.429E+02 0.296E+02 -.108E+03 -.394E+02 -.298E+02 -.257E+01 -.356E+01 0.239E+00 -.260E-02 -.297E-02 -.105E-02
0.121E+03 -.162E+01 0.509E+02 -.122E+03 0.260E+01 -.514E+02 0.310E+00 -.996E+00 0.451E+00 -.297E-02 -.205E-02 -.130E-03
-.428E+02 0.112E+03 -.475E+02 0.439E+02 -.112E+03 0.479E+02 -.104E+01 -.225E-01 -.344E+00 -.116E-02 -.209E-02 0.161E-02
0.481E+01 0.119E+03 -.351E+02 -.225E+01 -.115E+03 0.349E+02 -.255E+01 -.351E+01 0.205E+00 -.195E-02 -.271E-02 -.905E-03
-.143E+03 0.165E+03 -.105E+03 0.146E+03 -.167E+03 0.107E+03 -.237E+01 0.168E+01 -.148E+01 -.245E-03 -.418E-03 0.386E-02
-.526E+02 0.101E+03 -.501E+02 0.529E+02 -.102E+03 0.504E+02 -.317E+00 0.113E+01 -.394E+00 0.537E-03 0.134E-02 0.489E-02
0.116E+03 -.167E+02 0.535E+02 -.117E+03 0.166E+02 -.539E+02 0.118E+01 0.914E-01 0.420E+00 -.143E-02 0.164E-02 0.198E-02
0.206E+03 -.772E+02 0.107E+03 -.208E+03 0.788E+02 -.108E+03 0.241E+01 -.160E+01 0.145E+01 -.199E-02 0.283E-03 0.737E-04
0.955E+02 -.972E+01 0.427E+02 -.976E+02 0.584E+01 -.424E+02 0.201E+01 0.382E+01 -.300E+00 -.257E-03 0.197E-02 0.137E-02
-.365E+02 0.831E+02 -.470E+02 0.336E+02 -.863E+02 0.468E+02 0.293E+01 0.319E+01 0.259E+00 -.279E-03 0.230E-02 0.514E-02
-.196E+02 -.472E+02 -.934E+01 0.234E+02 0.527E+02 0.925E+01 -.393E+01 -.549E+01 0.912E-01 0.914E-03 0.603E-03 0.178E-02
0.161E+03 -.151E+03 0.687E+01 -.163E+03 0.152E+03 -.703E+01 0.250E+01 -.114E+01 0.161E+00 -.445E-04 -.352E-04 0.391E-02
0.134E+03 -.211E+03 0.214E+01 -.135E+03 0.212E+03 -.260E+01 0.738E+00 -.144E+01 0.475E+00 -.527E-03 -.870E-03 0.266E-02
-.440E-01 -.582E+02 -.605E+02 -.375E+01 0.528E+02 0.602E+02 0.375E+01 0.546E+01 0.331E+00 -.198E-02 -.355E-02 -.750E-03
-.197E+03 0.496E+02 -.805E+02 0.199E+03 -.499E+02 0.811E+02 -.137E+01 0.359E+00 -.571E+00 -.620E-03 -.168E-02 -.268E-02
-.170E+03 0.956E+02 -.424E+02 0.172E+03 -.977E+02 0.427E+02 -.185E+01 0.207E+01 -.327E+00 0.210E-03 0.326E-03 -.181E-02
-.784E+02 -.997E+02 0.801E+01 0.826E+02 0.100E+03 -.134E+02 -.428E+01 -.672E+00 0.537E+01 0.197E-02 0.491E-03 -.354E-02
0.775E+02 -.203E+03 0.828E+02 -.787E+02 0.204E+03 -.832E+02 0.123E+01 -.867E+00 0.412E+00 -.410E-03 0.661E-03 -.284E-02
-.188E+02 -.183E+03 0.182E+03 0.190E+02 0.184E+03 -.183E+03 -.155E+00 -.715E+00 0.864E+00 0.676E-03 0.212E-02 -.804E-03
-.177E+03 -.692E+02 0.181E+03 0.178E+03 0.693E+02 -.182E+03 -.696E+00 -.117E+00 0.903E+00 0.264E-02 0.380E-02 0.164E-02
-.240E+03 0.554E+02 0.528E+02 0.241E+03 -.557E+02 -.532E+02 -.100E+01 0.336E+00 0.401E+00 0.413E-02 0.392E-02 0.202E-02
-.188E+03 0.625E+02 -.690E+02 0.189E+03 -.633E+02 0.698E+02 -.857E+00 0.776E+00 -.765E+00 0.303E-02 0.177E-02 0.540E-03
0.210E+03 0.292E+03 -.157E+02 -.212E+03 -.294E+03 0.156E+02 0.137E+01 0.194E+01 0.811E-01 -.424E-03 -.703E-03 -.312E-02
-.270E+02 -.512E+02 -.235E+01 0.281E+02 0.529E+02 0.207E+01 -.118E+01 -.171E+01 0.273E+00 0.179E-02 0.238E-02 0.458E-02
-.290E+02 -.301E+03 -.245E+03 0.239E+02 0.333E+03 0.274E+03 0.508E+01 -.315E+02 -.292E+02 -.217E-02 -.909E-03 -.199E-02
0.473E+03 0.428E+01 0.173E+03 -.524E+03 0.682E+01 -.196E+03 0.507E+02 -.111E+02 0.221E+02 0.209E-02 -.284E-02 -.382E-03
-.155E+03 0.435E+03 -.200E+03 0.184E+03 -.477E+03 0.224E+03 -.281E+02 0.423E+02 -.244E+02 -.893E-03 -.954E-03 -.606E-02
0.338E+03 -.300E+03 0.251E+03 -.367E+03 0.340E+03 -.278E+03 0.291E+02 -.398E+02 0.262E+02 -.686E-03 0.384E-03 -.200E-02
-.388E+03 0.210E+03 -.267E+03 0.435E+03 -.223E+03 0.294E+03 -.472E+02 0.135E+02 -.265E+02 -.118E-01 0.694E-02 0.163E-01
-.682E+02 0.618E+02 -.457E+02 0.725E+02 -.648E+02 0.483E+02 -.438E+01 0.299E+01 -.265E+01 0.440E-04 -.163E-03 0.422E-03
0.822E+02 -.423E+02 0.454E+02 -.866E+02 0.453E+02 -.480E+02 0.435E+01 -.303E+01 0.264E+01 -.678E-03 0.195E-03 -.129E-03
0.797E+02 -.551E+02 0.783E+01 -.855E+02 0.557E+02 -.883E+01 0.584E+01 -.601E+00 0.103E+01 0.121E-05 0.173E-03 0.543E-03
0.526E+02 -.897E+02 0.738E+01 -.548E+02 0.950E+02 -.823E+01 0.223E+01 -.525E+01 0.850E+00 -.290E-03 0.289E-03 0.265E-03
-.893E+02 0.244E+02 -.335E+02 0.950E+02 -.251E+02 0.346E+02 -.566E+01 0.596E+00 -.114E+01 0.347E-04 -.917E-04 -.271E-03
-.743E+02 0.569E+02 -.144E+02 0.767E+02 -.623E+02 0.155E+02 -.242E+01 0.540E+01 -.109E+01 0.519E-04 0.591E-03 -.396E-03
0.586E+02 -.731E+02 0.158E+02 -.635E+02 0.761E+02 -.154E+02 0.491E+01 -.298E+01 -.335E+00 0.283E-04 0.103E-03 -.264E-03
0.764E+01 -.672E+02 0.681E+02 -.884E+01 0.710E+02 -.722E+02 0.121E+01 -.387E+01 0.407E+01 0.169E-03 -.931E-04 0.275E-03
-.871E+02 0.366E+02 0.116E+02 0.920E+02 -.396E+02 -.119E+02 -.485E+01 0.307E+01 0.264E+00 0.306E-03 0.416E-03 0.424E-03
-.611E+02 0.421E+02 -.521E+02 0.624E+02 -.458E+02 0.563E+02 -.131E+01 0.375E+01 -.418E+01 0.496E-03 -.124E-03 0.421E-03
0.744E+02 0.102E+03 -.665E+01 -.787E+02 -.108E+03 0.705E+01 0.439E+01 0.601E+01 -.409E+00 0.346E-03 0.738E-03 -.235E-03
-.634E+02 -.198E+02 0.690E+02 0.670E+02 0.207E+02 -.732E+02 -.370E+01 -.871E+00 0.428E+01 0.146E-03 0.304E-03 0.506E-03
-----------------------------------------------------------------------------------------------
-.444E+01 0.223E+02 0.202E+02 -.711E-13 0.636E-12 0.995E-13 0.449E+01 -.223E+02 -.202E+02 -.138E-01 0.115E-01 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27571 5.56640 0.24713 0.053925 -0.037305 0.030125
20.45303 6.48001 0.38451 -0.002609 -0.024068 0.015450
21.48923 5.76661 1.00829 -0.007948 -0.029277 0.012129
21.00975 4.37551 1.28089 0.004269 0.051627 -0.015086
22.72002 6.34432 1.30809 0.031718 -0.025391 0.038514
22.84289 7.68247 0.94721 -0.063270 0.012140 -0.032790
21.82029 8.39007 0.31046 0.015563 -0.026539 0.026206
20.58740 7.81501 0.00895 -0.009021 0.052514 -0.033477
22.29890 9.77731 0.06020 -0.019726 -0.047589 -0.000095
23.98661 8.60298 1.16595 -0.042244 -0.022303 -0.000611
24.44005 11.02385 0.60372 -0.084514 -0.008384 0.002025
23.88043 12.29873 0.41127 -0.002542 0.073341 0.008930
24.70389 13.42382 0.40266 0.000544 0.010120 0.015122
26.08125 13.29663 0.59636 -0.042283 0.017046 -0.044499
26.62945 12.03436 0.82888 0.037134 0.059966 -0.003950
25.82219 10.90304 0.81552 0.015867 -0.018207 -0.001445
27.77393 14.60048 39.53849 -0.022880 0.015792 -0.018674
27.48324 15.54657 38.55288 0.019290 0.035295 -0.014884
28.38880 15.75792 37.51009 -0.013604 -0.016089 -0.002517
29.57432 15.02103 37.44424 -0.010919 0.033565 -0.034307
29.85527 14.07830 38.43464 0.012827 0.009597 -0.031869
28.96461 13.87175 39.49036 0.017331 0.009760 0.024070
19.69478 4.34818 0.80075 -0.004976 -0.039665 0.002294
23.61548 9.85790 0.60355 -0.034373 -0.018269 -0.003986
26.85555 14.45401 0.58711 -0.000822 -0.001431 -0.031528
18.17501 5.78950 39.77274 -0.127117 0.035749 -0.071370
21.60345 3.44824 1.80672 0.045149 -0.067122 0.043904
21.68186 10.66597 39.49467 0.013059 0.061451 -0.008041
25.03088 8.33167 1.73719 0.087588 0.000506 0.029577
23.52510 5.79308 1.79506 0.004890 -0.006493 0.026751
19.78572 8.37243 39.52334 -0.016555 0.004626 -0.015263
22.81254 12.41501 0.23678 0.053803 -0.027715 0.034371
24.27756 14.41576 0.23969 0.017694 -0.030223 -0.002904
27.69188 11.92712 1.03537 0.031167 -0.025269 -0.029463
26.26631 9.92980 0.99893 -0.000345 -0.013467 -0.002925
26.55104 16.11151 38.61311 0.009991 -0.020828 0.012787
28.15830 16.49425 36.73729 0.002502 0.013624 0.017798
30.77669 13.49544 38.38751 0.031497 0.013090 0.030499
29.20419 13.15947 0.27797 0.017537 -0.001569 0.016057
19.09506 3.52719 0.85668 0.015994 0.015584 -0.008172
30.27968 15.18663 36.62654 -0.033588 -0.018189 0.021247
-----------------------------------------------------------------------------------
total drift: 0.036627 -0.030726 0.036272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3680164736 eV
energy without entropy= -292.3798911917 energy(sigma->0) = -292.37197471
d Force = 0.4237565E-03[ 0.373E-04, 0.810E-03] d Energy = 0.4515541E-03-0.278E-04
d Force = 0.1165232E+01[ 0.118E+01, 0.115E+01] d Ewald = 0.1165232E+01-0.364E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2634114E-03 (-0.5546319E-01)
number of electron 139.9999970 magnetization
augmentation part 5.9284282 magnetization
free energy = -0.292368273562E+03 energy without entropy= -0.292380147278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7878947E-03 (-0.1150369E-02)
number of electron 139.9999970 magnetization
augmentation part 5.9282151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
0.9926
free energy = -0.292369061457E+03 energy without entropy= -0.292380920161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.3479247E-04 (-0.2825795E-04)
number of electron 139.9999970 magnetization
augmentation part 5.9280363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
1.0024 2.0680
free energy = -0.292369026664E+03 energy without entropy= -0.292380890023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1124122E-03 (-0.1899847E-04)
number of electron 139.9999970 magnetization
augmentation part 5.9281765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
2.2195 0.9652 0.9652
free energy = -0.292369139077E+03 energy without entropy= -0.292381010688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6322009E-05 (-0.3691507E-05)
number of electron 139.9999970 magnetization
augmentation part 5.9281765 magnetization
free energy = -0.292369145399E+03 energy without entropy= -0.292381013526E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3663 2 -60.4581 3 -60.4490 4 -62.3560 5 -60.3376
6 -60.4499 7 -60.4596 8 -60.3522 9 -62.3847 10 -62.3714
11 -60.4071 12 -59.2282 13 -59.1490 14 -60.4952 15 -59.1753
16 -59.2074 17 -60.3939 18 -59.0051 19 -59.0315 20 -58.9359
21 -59.0478 22 -59.0592 23 -75.6146 24 -75.8922 25 -81.5130
26 -80.9626 27 -80.9528 28 -81.0543 29 -81.0461 30 -43.1969
31 -43.2064 32 -42.3272 33 -42.4180 34 -42.5747 35 -42.3389
36 -42.3338 37 -42.2672 38 -42.2954 39 -42.5024 40 -45.4650
41 -42.2163
E-fermi : -5.7365 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4588 2.00000
2 -27.3722 2.00000
3 -26.9900 2.00000
4 -26.9221 2.00000
5 -26.8945 2.00000
6 -24.7869 2.00000
7 -24.5498 2.00000
8 -22.8775 2.00000
9 -21.7839 2.00000
10 -21.3906 2.00000
11 -20.7107 2.00000
12 -20.1278 2.00000
13 -19.2623 2.00000
14 -18.9671 2.00000
15 -18.7016 2.00000
16 -18.5115 2.00000
17 -17.6608 2.00000
18 -17.6162 2.00000
19 -16.8324 2.00000
20 -16.1014 2.00000
21 -15.9796 2.00000
22 -15.3700 2.00000
23 -15.2761 2.00000
24 -15.0912 2.00000
25 -14.9665 2.00000
26 -14.4190 2.00000
27 -13.7888 2.00000
28 -13.6499 2.00000
29 -13.3008 2.00000
30 -12.9078 2.00000
31 -12.5362 2.00000
32 -12.3997 2.00000
33 -12.2215 2.00000
34 -11.9714 2.00000
35 -11.9108 2.00000
36 -11.8566 2.00000
37 -11.8287 2.00000
38 -11.5117 2.00000
39 -11.4008 2.00000
40 -11.2186 2.00000
41 -11.1804 2.00000
42 -11.0472 2.00000
43 -10.9682 2.00000
44 -10.8127 2.00000
45 -10.6895 2.00000
46 -10.5684 2.00000
47 -10.4808 2.00000
48 -10.3804 2.00000
49 -10.3600 2.00000
50 -10.1942 2.00000
51 -10.1128 2.00000
52 -9.8668 2.00000
53 -9.4722 2.00000
54 -9.1497 2.00000
55 -8.9848 2.00000
56 -8.8574 2.00000
57 -8.5422 2.00000
58 -8.0589 2.00000
59 -7.8616 2.00000
60 -7.7686 2.00000
61 -7.6230 2.00000
62 -7.3958 2.00000
63 -7.2488 2.00000
64 -7.1188 2.00000
65 -6.7676 2.00000
66 -6.7265 2.00000
67 -6.6535 2.00000
68 -6.5434 2.00000
69 -6.2900 2.00065
70 -5.9046 1.99935
71 -4.2804 -0.00000
72 -3.2649 -0.00000
73 -2.9643 -0.00000
74 -1.7244 -0.00000
75 -1.5529 -0.00000
76 -1.3411 -0.00000
77 -1.3007 -0.00000
78 -0.8071 -0.00000
79 -0.5951 -0.00000
80 -0.4496 -0.00000
81 -0.2423 0.00000
82 -0.1706 0.00000
83 -0.1491 0.00000
84 -0.1062 0.00000
85 -0.0469 0.00000
86 -0.0368 0.00000
87 0.0114 0.00000
88 0.0467 0.00000
89 0.0758 0.00000
90 0.0918 0.00000
91 0.1023 0.00000
92 0.1141 0.00000
93 0.1193 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.003 -0.010 -19.660 0.005 0.019
-0.000 -0.000 -0.003 8.951 0.010 0.005 -19.674 -0.013
0.009 0.012 -0.010 0.010 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.028 -4.303 -0.072 -0.183 -0.567 -0.012 -0.042 -0.127
-4.303 2.205 0.098 0.105 0.374 0.009 0.026 0.081
-0.072 0.098 1.593 -0.153 0.005 0.148 -0.028 -0.011
-0.183 0.105 -0.153 1.273 0.288 -0.028 0.102 0.049
-0.567 0.374 0.005 0.288 1.911 -0.011 0.049 0.198
-0.012 0.009 0.148 -0.028 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.102 0.049 -0.004 0.009 0.008
-0.127 0.081 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10294.80493 11811.28742 103.79399 4814.09283 -3498.41403 772.52131
Hartree 11202.24734 12833.61378 3107.97038 4643.20169 -2623.61484 316.42508
E(xc) -555.24016 -556.24153 -564.53864 -0.43269 -4.06452 2.43375
Local -22995.33029-26184.18852 -4864.38489 -9492.74612 6046.99362 -1044.38513
n-local -261.42801 -259.64958 -246.87926 3.77423 6.67422 -7.91009
augment 27.56980 29.47467 27.14419 1.73929 0.46971 0.14018
Kinetic 2279.76648 2317.97388 2428.02358 30.46892 71.26688 -38.85560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2100561 -6.3300307 -7.4707959 0.0981460 -0.6889542 0.3694967
in kB -0.1554627 -0.1584661 -0.1870241 0.0024570 -0.0172473 0.0092500
external PRESSURE = -0.1669843 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.429E+02 0.299E+02 -.109E+03 -.394E+02 -.301E+02 -.256E+01 -.356E+01 0.240E+00 0.113E-03 -.324E-02 0.128E-03
0.121E+03 -.180E+01 0.509E+02 -.122E+03 0.280E+01 -.513E+02 0.320E+00 -.987E+00 0.443E+00 -.161E-02 -.191E-02 0.446E-03
-.429E+02 0.112E+03 -.475E+02 0.440E+02 -.112E+03 0.479E+02 -.105E+01 -.269E-01 -.336E+00 -.529E-03 -.251E-02 0.214E-02
0.466E+01 0.119E+03 -.352E+02 -.208E+01 -.115E+03 0.350E+02 -.255E+01 -.351E+01 0.200E+00 -.152E-02 -.139E-02 -.105E-02
-.143E+03 0.165E+03 -.106E+03 0.146E+03 -.167E+03 0.107E+03 -.237E+01 0.169E+01 -.150E+01 0.166E-03 -.106E-02 0.438E-02
-.526E+02 0.101E+03 -.501E+02 0.528E+02 -.102E+03 0.505E+02 -.315E+00 0.113E+01 -.379E+00 -.797E-03 0.124E-02 0.442E-02
0.116E+03 -.167E+02 0.533E+02 -.117E+03 0.166E+02 -.537E+02 0.118E+01 0.919E-01 0.412E+00 -.135E-02 0.160E-02 0.208E-02
0.206E+03 -.769E+02 0.107E+03 -.208E+03 0.786E+02 -.108E+03 0.241E+01 -.162E+01 0.147E+01 -.127E-02 0.187E-02 -.192E-03
0.956E+02 -.974E+01 0.428E+02 -.976E+02 0.588E+01 -.425E+02 0.202E+01 0.383E+01 -.300E+00 -.107E-02 0.104E-02 0.143E-02
-.365E+02 0.832E+02 -.474E+02 0.336E+02 -.864E+02 0.472E+02 0.292E+01 0.320E+01 0.249E+00 -.130E-02 0.162E-02 0.487E-02
-.196E+02 -.474E+02 -.942E+01 0.235E+02 0.529E+02 0.934E+01 -.391E+01 -.549E+01 0.844E-01 -.328E-03 0.820E-03 0.161E-02
0.161E+03 -.151E+03 0.660E+01 -.163E+03 0.152E+03 -.675E+01 0.249E+01 -.115E+01 0.166E+00 -.975E-03 0.156E-02 0.370E-02
0.134E+03 -.211E+03 0.174E+01 -.135E+03 0.212E+03 -.219E+01 0.733E+00 -.143E+01 0.453E+00 -.123E-02 -.810E-03 0.250E-02
-.366E+00 -.582E+02 -.600E+02 -.340E+01 0.527E+02 0.597E+02 0.375E+01 0.546E+01 0.350E+00 -.299E-02 -.351E-02 -.122E-02
-.197E+03 0.497E+02 -.803E+02 0.199E+03 -.500E+02 0.808E+02 -.136E+01 0.355E+00 -.586E+00 -.142E-03 -.938E-03 -.291E-02
-.170E+03 0.956E+02 -.420E+02 0.172E+03 -.977E+02 0.423E+02 -.186E+01 0.209E+01 -.317E+00 0.856E-03 -.450E-03 -.175E-02
-.781E+02 -.992E+02 0.838E+01 0.823E+02 0.999E+02 -.138E+02 -.427E+01 -.660E+00 0.538E+01 0.143E-02 0.694E-03 -.365E-02
0.777E+02 -.203E+03 0.828E+02 -.789E+02 0.204E+03 -.832E+02 0.123E+01 -.883E+00 0.405E+00 -.204E-03 0.766E-03 -.298E-02
-.188E+02 -.183E+03 0.182E+03 0.189E+02 0.184E+03 -.183E+03 -.148E+00 -.711E+00 0.870E+00 0.623E-03 0.172E-02 -.368E-03
-.177E+03 -.694E+02 0.181E+03 0.178E+03 0.696E+02 -.182E+03 -.706E+00 -.131E+00 0.897E+00 0.229E-02 0.399E-02 0.132E-02
-.240E+03 0.551E+02 0.526E+02 0.241E+03 -.554E+02 -.531E+02 -.101E+01 0.345E+00 0.406E+00 0.405E-02 0.412E-02 0.161E-02
-.188E+03 0.624E+02 -.691E+02 0.189E+03 -.631E+02 0.699E+02 -.869E+00 0.773E+00 -.779E+00 0.279E-02 0.173E-02 0.778E-03
0.210E+03 0.292E+03 -.154E+02 -.212E+03 -.294E+03 0.153E+02 0.136E+01 0.196E+01 0.866E-01 0.475E-03 -.231E-02 -.207E-02
-.269E+02 -.511E+02 -.220E+01 0.280E+02 0.527E+02 0.189E+01 -.118E+01 -.168E+01 0.302E+00 0.222E-04 0.211E-02 0.397E-02
-.290E+02 -.301E+03 -.245E+03 0.240E+02 0.333E+03 0.274E+03 0.508E+01 -.315E+02 -.292E+02 -.217E-02 -.150E-02 -.291E-02
0.473E+03 0.416E+01 0.173E+03 -.524E+03 0.696E+01 -.195E+03 0.506E+02 -.111E+02 0.221E+02 -.213E-02 -.151E-02 -.254E-02
-.155E+03 0.435E+03 -.199E+03 0.183E+03 -.477E+03 0.224E+03 -.281E+02 0.423E+02 -.243E+02 0.714E-03 -.182E-02 -.471E-02
0.337E+03 -.300E+03 0.252E+03 -.366E+03 0.340E+03 -.278E+03 0.291E+02 -.398E+02 0.263E+02 -.150E-02 0.140E-02 -.216E-02
-.387E+03 0.209E+03 -.268E+03 0.434E+03 -.223E+03 0.295E+03 -.472E+02 0.135E+02 -.266E+02 -.771E-02 0.539E-02 0.171E-01
-.682E+02 0.618E+02 -.457E+02 0.725E+02 -.648E+02 0.484E+02 -.438E+01 0.299E+01 -.265E+01 -.114E-03 -.150E-03 0.386E-03
0.822E+02 -.422E+02 0.454E+02 -.866E+02 0.453E+02 -.481E+02 0.436E+01 -.303E+01 0.265E+01 -.346E-03 0.357E-03 -.646E-04
0.798E+02 -.551E+02 0.764E+01 -.855E+02 0.557E+02 -.863E+01 0.584E+01 -.610E+00 0.102E+01 0.142E-03 0.152E-03 0.581E-03
0.526E+02 -.898E+02 0.725E+01 -.548E+02 0.950E+02 -.810E+01 0.223E+01 -.525E+01 0.844E+00 -.233E-03 -.568E-04 0.312E-03
-.893E+02 0.245E+02 -.334E+02 0.950E+02 -.251E+02 0.344E+02 -.566E+01 0.596E+00 -.113E+01 0.834E-05 -.843E-04 -.301E-03
-.743E+02 0.569E+02 -.143E+02 0.767E+02 -.624E+02 0.154E+02 -.242E+01 0.540E+01 -.109E+01 0.671E-04 0.414E-03 -.372E-03
0.587E+02 -.731E+02 0.158E+02 -.636E+02 0.760E+02 -.155E+02 0.492E+01 -.298E+01 -.330E+00 0.111E-03 0.596E-06 -.249E-03
0.768E+01 -.672E+02 0.681E+02 -.889E+01 0.711E+02 -.722E+02 0.121E+01 -.387E+01 0.407E+01 0.189E-03 -.223E-03 0.401E-03
-.871E+02 0.365E+02 0.115E+02 0.920E+02 -.395E+02 -.118E+02 -.486E+01 0.307E+01 0.259E+00 0.298E-03 0.437E-03 0.402E-03
-.611E+02 0.420E+02 -.521E+02 0.624E+02 -.458E+02 0.564E+02 -.132E+01 0.375E+01 -.419E+01 0.440E-03 -.154E-03 0.464E-03
0.744E+02 0.102E+03 -.661E+01 -.788E+02 -.108E+03 0.701E+01 0.440E+01 0.602E+01 -.408E+00 0.540E-03 0.671E-03 -.122E-03
-.633E+02 -.199E+02 0.690E+02 0.670E+02 0.207E+02 -.733E+02 -.369E+01 -.873E+00 0.429E+01 0.187E-04 0.284E-03 0.625E-03
-----------------------------------------------------------------------------------------------
-.437E+01 0.224E+02 0.202E+02 0.156E-12 -.231E-12 -.327E-12 0.443E+01 -.224E+02 -.202E+02 -.142E-01 0.104E-01 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27577 5.56487 0.24680 0.006074 -0.002990 0.004978
20.45263 6.47883 0.38496 0.012099 0.009872 0.003661
21.48909 5.76567 1.00885 -0.014677 -0.029896 0.016580
21.00942 4.37428 1.28015 0.033517 0.028824 0.003224
22.71947 6.34369 1.31034 0.024770 0.007249 0.018068
22.84212 7.68245 0.94891 -0.059496 -0.017343 -0.013752
21.81961 8.38976 0.31155 0.020356 -0.025773 0.020653
20.58733 7.81462 0.00894 -0.016430 0.007241 -0.017742
22.29820 9.77672 0.06031 -0.014572 -0.030636 -0.001806
23.98541 8.60317 1.16932 -0.016257 -0.021162 0.001939
24.43889 11.02301 0.60463 -0.053129 0.007319 -0.000257
23.87985 12.29872 0.41313 0.001203 0.041383 0.018667
24.70400 13.42271 0.40432 -0.015576 0.038683 0.000368
26.08122 13.29544 0.59452 -0.023276 0.020740 -0.026524
26.62936 12.03331 0.82727 0.033554 0.045795 -0.013231
25.82193 10.90173 0.81447 -0.007510 0.018285 -0.004035
27.77354 14.59974 39.53594 -0.010681 0.022794 -0.002522
27.48283 15.54661 38.55102 0.032089 0.017560 -0.016422
28.38895 15.75908 37.50901 -0.002976 -0.023172 0.005571
29.57587 15.02414 37.44396 -0.022052 0.019549 -0.026703
29.85759 14.08111 38.43433 -0.008503 0.024585 -0.028338
28.96606 13.87316 39.48947 0.004837 0.023746 0.002842
19.69493 4.34703 0.79958 -0.004133 -0.035938 0.001360
23.61484 9.85729 0.60465 -0.050180 -0.017976 -0.004246
26.85521 14.45330 0.58504 0.002664 -0.011537 -0.042902
18.17446 5.78902 39.77221 -0.076057 0.018198 -0.048503
21.60337 3.44630 1.80546 0.026980 -0.042642 0.030270
21.68200 10.66562 39.49363 0.024997 0.041039 0.003242
25.02955 8.33328 1.74252 0.048912 0.003662 0.016409
23.52467 5.79321 1.79760 0.006611 -0.010100 0.029141
19.78592 8.37127 39.52265 -0.022670 0.010913 -0.019182
22.81206 12.41636 0.24061 0.044469 -0.029805 0.032236
24.27787 14.41513 0.24245 0.018938 -0.034759 -0.002233
27.69201 11.92605 1.03217 0.034824 -0.026743 -0.028897
26.26633 9.92916 0.99751 0.004648 -0.031305 -0.000902
26.55062 16.11076 38.61022 -0.003578 -0.015197 0.016401
28.15806 16.49535 36.73675 0.001534 0.020631 0.008321
30.77973 13.49986 38.38816 0.039198 0.008690 0.028848
29.20598 13.16187 0.27740 0.019421 -0.010196 0.024032
19.09531 3.52658 0.85518 0.004224 -0.003981 -0.006771
30.28022 15.19007 36.62580 -0.024166 -0.015610 0.018159
-----------------------------------------------------------------------------------
total drift: 0.037957 -0.032121 0.041910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3691453986 eV
energy without entropy= -292.3810135262 energy(sigma->0) = -292.37310144
d Force = 0.1111219E-02[ 0.893E-03, 0.133E-02] d Energy = 0.1128925E-02-0.177E-04
d Force = 0.3519155E+01[ 0.353E+01, 0.351E+01] d Ewald = 0.3519157E+01-0.189E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001129 1 .order -0.001111 -0.001330 -0.000893
(g-gl).g = 0.605E-02 g.g = 0.597E-02 gl.gl = 0.589E-02
g(Force) = 0.597E-02 g(Stress)= 0.000E+00 ortho = 0.153E-03
gamma = 1.02765
trial = 0.21707
opt step = 0.66074 (harmonic = 0.66074) maximal distance =0.01624265
next E = -292.370040 (d E = -0.00202)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2630971E-02 (-0.2315126E+00)
number of electron 139.9999966 magnetization
augmentation part 5.9266849 magnetization
free energy = -0.292366508105E+03 energy without entropy= -0.292378376036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3408415E-02 (-0.4805286E-02)
number of electron 139.9999966 magnetization
augmentation part 5.9263335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
0.9894
free energy = -0.292369916520E+03 energy without entropy= -0.292381754367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1710607E-03 (-0.1186924E-03)
number of electron 139.9999966 magnetization
augmentation part 5.9258339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
1.0079 2.0480
free energy = -0.292369745460E+03 energy without entropy= -0.292381591840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3583020E-03 (-0.7866679E-04)
number of electron 139.9999966 magnetization
augmentation part 5.9261277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.2136 0.9673 0.9673
free energy = -0.292370103762E+03 energy without entropy= -0.292381966938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2470848E-04 (-0.1529233E-04)
number of electron 139.9999966 magnetization
augmentation part 5.9261230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
2.3431 0.8139 1.1951 1.1951
free energy = -0.292370128470E+03 energy without entropy= -0.292381985194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8616267E-05 (-0.4263801E-05)
number of electron 139.9999966 magnetization
augmentation part 5.9261230 magnetization
free energy = -0.292370137086E+03 energy without entropy= -0.292381990768E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3678 2 -60.4608 3 -60.4527 4 -62.3612 5 -60.3426
6 -60.4549 7 -60.4633 8 -60.3547 9 -62.3859 10 -62.3714
11 -60.4062 12 -59.2291 13 -59.1456 14 -60.4923 15 -59.1743
16 -59.2080 17 -60.3944 18 -59.0052 19 -59.0311 20 -58.9374
21 -59.0501 22 -59.0605 23 -75.6302 24 -75.8913 25 -81.5065
26 -80.9558 27 -80.9532 28 -81.0555 29 -81.0423 30 -43.2041
31 -43.2131 32 -42.3333 33 -42.4110 34 -42.5742 35 -42.3493
36 -42.3428 37 -42.2728 38 -42.3024 39 -42.5087 40 -45.4846
41 -42.2211
E-fermi : -5.7334 XC(G=0): -0.1231 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4491 2.00000
2 -27.3641 2.00000
3 -26.9786 2.00000
4 -26.9120 2.00000
5 -26.8779 2.00000
6 -24.7833 2.00000
7 -24.5608 2.00000
8 -22.8754 2.00000
9 -21.7814 2.00000
10 -21.3863 2.00000
11 -20.7137 2.00000
12 -20.1256 2.00000
13 -19.2611 2.00000
14 -18.9666 2.00000
15 -18.7023 2.00000
16 -18.5110 2.00000
17 -17.6664 2.00000
18 -17.6168 2.00000
19 -16.8397 2.00000
20 -16.1017 2.00000
21 -15.9804 2.00000
22 -15.3706 2.00000
23 -15.2814 2.00000
24 -15.0918 2.00000
25 -14.9676 2.00000
26 -14.4198 2.00000
27 -13.7900 2.00000
28 -13.6493 2.00000
29 -13.3014 2.00000
30 -12.9085 2.00000
31 -12.5341 2.00000
32 -12.4003 2.00000
33 -12.2240 2.00000
34 -11.9698 2.00000
35 -11.9128 2.00000
36 -11.8558 2.00000
37 -11.8282 2.00000
38 -11.5087 2.00000
39 -11.4018 2.00000
40 -11.2161 2.00000
41 -11.1780 2.00000
42 -11.0455 2.00000
43 -10.9671 2.00000
44 -10.8135 2.00000
45 -10.6876 2.00000
46 -10.5699 2.00000
47 -10.4749 2.00000
48 -10.3803 2.00000
49 -10.3551 2.00000
50 -10.1919 2.00000
51 -10.1100 2.00000
52 -9.8701 2.00000
53 -9.4689 2.00000
54 -9.1460 2.00000
55 -8.9864 2.00000
56 -8.8543 2.00000
57 -8.5450 2.00000
58 -8.0579 2.00000
59 -7.8613 2.00000
60 -7.7668 2.00000
61 -7.6283 2.00000
62 -7.3933 2.00000
63 -7.2509 2.00000
64 -7.1180 2.00000
65 -6.7694 2.00000
66 -6.7250 2.00000
67 -6.6544 2.00000
68 -6.5434 2.00000
69 -6.2892 2.00061
70 -5.9015 1.99939
71 -4.2865 -0.00000
72 -3.2705 -0.00000
73 -2.9732 -0.00000
74 -1.7226 -0.00000
75 -1.5548 -0.00000
76 -1.3436 -0.00000
77 -1.3041 -0.00000
78 -0.8068 -0.00000
79 -0.5938 -0.00000
80 -0.4493 -0.00000
81 -0.2418 0.00000
82 -0.1740 0.00000
83 -0.1520 0.00000
84 -0.1111 0.00000
85 -0.0454 0.00000
86 -0.0336 0.00000
87 0.0105 0.00000
88 0.0459 0.00000
89 0.0746 0.00000
90 0.0928 0.00000
91 0.1016 0.00000
92 0.1134 0.00000
93 0.1187 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.001 0.008
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.011 0.014 8.946 -0.004 -0.010 -19.661 0.005 0.020
-0.001 -0.001 -0.004 8.951 0.009 0.005 -19.674 -0.013
0.008 0.011 -0.010 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
9.010 -4.292 -0.076 -0.177 -0.555 -0.013 -0.041 -0.125
-4.292 2.198 0.100 0.101 0.367 0.010 0.026 0.080
-0.076 0.100 1.594 -0.153 0.005 0.149 -0.028 -0.011
-0.177 0.101 -0.153 1.271 0.287 -0.028 0.101 0.048
-0.555 0.367 0.005 0.287 1.907 -0.011 0.048 0.198
-0.013 0.010 0.149 -0.028 -0.011 0.015 -0.004 -0.003
-0.041 0.026 -0.028 0.101 0.048 -0.004 0.009 0.008
-0.125 0.080 -0.011 0.048 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10289.13109 11805.98694 107.51261 4817.04185 -3500.92143 774.96109
Hartree 11196.88692 12829.32961 3110.38024 4644.65774 -2625.88132 318.47038
E(xc) -555.20545 -556.21290 -564.49849 -0.42671 -4.06616 2.43663
Local -22984.38892-26174.76310 -4870.43606 -9496.93327 6051.78077 -1048.91950
n-local -261.35561 -259.60191 -246.85947 3.74294 6.65322 -7.89922
augment 27.56888 29.47024 27.13759 1.73871 0.47046 0.14334
Kinetic 2279.49330 2317.86640 2427.77051 30.41972 71.38345 -38.96283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4699294 -6.5248612 -7.5932096 0.2409702 -0.5810067 0.2298810
in kB -0.1619683 -0.1633435 -0.1900886 0.0060325 -0.0145449 0.0057548
external PRESSURE = -0.1718001 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.429E+02 0.303E+02 -.109E+03 -.393E+02 -.306E+02 -.255E+01 -.354E+01 0.242E+00 0.103E-02 0.168E-02 -.947E-03
0.121E+03 -.216E+01 0.508E+02 -.121E+03 0.321E+01 -.512E+02 0.342E+00 -.973E+00 0.428E+00 -.167E-03 -.277E-03 0.321E-03
-.431E+02 0.112E+03 -.475E+02 0.442E+02 -.112E+03 0.479E+02 -.106E+01 -.362E-01 -.322E+00 -.105E-02 0.123E-03 0.767E-03
0.437E+01 0.119E+03 -.353E+02 -.172E+01 -.115E+03 0.352E+02 -.255E+01 -.352E+01 0.188E+00 0.184E-02 0.125E-02 -.320E-03
-.143E+03 0.164E+03 -.106E+03 0.145E+03 -.166E+03 0.108E+03 -.238E+01 0.171E+01 -.153E+01 -.190E-02 -.888E-03 0.275E-02
-.525E+02 0.101E+03 -.502E+02 0.527E+02 -.102E+03 0.506E+02 -.315E+00 0.112E+01 -.342E+00 -.280E-02 0.469E-03 0.233E-02
0.116E+03 -.167E+02 0.529E+02 -.117E+03 0.166E+02 -.533E+02 0.119E+01 0.910E-01 0.396E+00 -.208E-02 -.406E-04 0.153E-02
0.206E+03 -.765E+02 0.107E+03 -.208E+03 0.780E+02 -.109E+03 0.240E+01 -.165E+01 0.149E+01 -.277E-03 -.399E-03 0.563E-03
0.957E+02 -.979E+01 0.430E+02 -.977E+02 0.596E+01 -.427E+02 0.203E+01 0.383E+01 -.301E+00 -.610E-03 0.727E-03 0.144E-02
-.365E+02 0.834E+02 -.483E+02 0.336E+02 -.867E+02 0.480E+02 0.292E+01 0.321E+01 0.233E+00 -.407E-02 0.223E-02 0.151E-02
-.197E+02 -.477E+02 -.959E+01 0.236E+02 0.533E+02 0.952E+01 -.388E+01 -.548E+01 0.711E-01 -.236E-02 -.932E-03 0.100E-02
0.161E+03 -.150E+03 0.605E+01 -.163E+03 0.152E+03 -.619E+01 0.249E+01 -.117E+01 0.174E+00 -.170E-02 0.133E-02 0.350E-02
0.134E+03 -.211E+03 0.910E+00 -.135E+03 0.212E+03 -.135E+01 0.720E+00 -.140E+01 0.408E+00 0.427E-04 0.192E-02 0.278E-02
-.102E+01 -.580E+02 -.590E+02 -.271E+01 0.525E+02 0.586E+02 0.375E+01 0.545E+01 0.389E+00 0.324E-02 0.756E-02 -.449E-03
-.197E+03 0.498E+02 -.798E+02 0.199E+03 -.502E+02 0.804E+02 -.136E+01 0.348E+00 -.620E+00 0.156E-02 0.147E-02 -.264E-02
-.170E+03 0.956E+02 -.411E+02 0.172E+03 -.976E+02 0.414E+02 -.186E+01 0.212E+01 -.295E+00 0.154E-03 -.110E-02 -.203E-02
-.775E+02 -.981E+02 0.913E+01 0.818E+02 0.988E+02 -.145E+02 -.424E+01 -.632E+00 0.540E+01 -.521E-02 -.582E-03 0.627E-02
0.779E+02 -.203E+03 0.828E+02 -.791E+02 0.204E+03 -.832E+02 0.124E+01 -.913E+00 0.383E+00 -.235E-02 -.248E-03 0.560E-03
-.186E+02 -.183E+03 0.182E+03 0.188E+02 0.184E+03 -.183E+03 -.133E+00 -.703E+00 0.882E+00 -.430E-03 0.202E-02 -.787E-03
-.177E+03 -.699E+02 0.180E+03 0.178E+03 0.701E+02 -.181E+03 -.730E+00 -.159E+00 0.888E+00 0.269E-02 0.287E-02 0.581E-03
-.240E+03 0.546E+02 0.523E+02 0.241E+03 -.549E+02 -.528E+02 -.103E+01 0.362E+00 0.414E+00 0.324E-02 0.241E-02 0.307E-02
-.188E+03 0.621E+02 -.692E+02 0.189E+03 -.628E+02 0.700E+02 -.888E+00 0.769E+00 -.809E+00 0.747E-03 0.157E-02 0.269E-02
0.210E+03 0.292E+03 -.149E+02 -.211E+03 -.294E+03 0.148E+02 0.133E+01 0.200E+01 0.988E-01 0.265E-03 -.302E-03 -.235E-02
-.267E+02 -.507E+02 -.191E+01 0.278E+02 0.523E+02 0.154E+01 -.117E+01 -.162E+01 0.360E+00 -.171E-02 0.250E-02 0.198E-02
-.291E+02 -.301E+03 -.244E+03 0.240E+02 0.332E+03 0.273E+03 0.508E+01 -.315E+02 -.292E+02 -.517E-03 0.408E-02 0.212E-02
0.472E+03 0.393E+01 0.173E+03 -.523E+03 0.725E+01 -.195E+03 0.505E+02 -.112E+02 0.220E+02 0.105E-02 -.938E-03 -.138E-02
-.155E+03 0.435E+03 -.199E+03 0.183E+03 -.477E+03 0.223E+03 -.281E+02 0.423E+02 -.242E+02 0.169E-02 -.259E-02 -.346E-02
0.336E+03 -.300E+03 0.253E+03 -.365E+03 0.340E+03 -.279E+03 0.290E+02 -.398E+02 0.263E+02 -.885E-03 -.146E-03 -.100E-02
-.386E+03 0.208E+03 -.270E+03 0.433E+03 -.222E+03 0.297E+03 -.471E+02 0.133E+02 -.267E+02 -.579E-02 0.389E-02 0.143E-01
-.681E+02 0.617E+02 -.458E+02 0.725E+02 -.647E+02 0.485E+02 -.439E+01 0.298E+01 -.266E+01 -.254E-03 -.248E-03 0.271E-03
0.822E+02 -.421E+02 0.456E+02 -.866E+02 0.452E+02 -.483E+02 0.436E+01 -.303E+01 0.266E+01 0.132E-03 -.510E-04 0.212E-03
0.799E+02 -.552E+02 0.726E+01 -.857E+02 0.558E+02 -.823E+01 0.585E+01 -.628E+00 0.999E+00 -.264E-03 0.139E-03 0.589E-03
0.525E+02 -.898E+02 0.700E+01 -.547E+02 0.950E+02 -.783E+01 0.222E+01 -.524E+01 0.830E+00 0.153E-03 0.285E-03 0.472E-03
-.894E+02 0.245E+02 -.330E+02 0.951E+02 -.251E+02 0.341E+02 -.567E+01 0.596E+00 -.111E+01 0.275E-03 0.371E-03 -.320E-03
-.743E+02 0.571E+02 -.140E+02 0.768E+02 -.626E+02 0.151E+02 -.244E+01 0.541E+01 -.109E+01 0.154E-03 0.547E-04 -.489E-03
0.588E+02 -.729E+02 0.160E+02 -.638E+02 0.759E+02 -.156E+02 0.493E+01 -.298E+01 -.319E+00 -.241E-03 -.114E-03 0.280E-03
0.776E+01 -.672E+02 0.681E+02 -.898E+01 0.711E+02 -.722E+02 0.122E+01 -.388E+01 0.407E+01 -.448E-04 0.168E-03 -.123E-04
-.872E+02 0.362E+02 0.114E+02 0.922E+02 -.393E+02 -.116E+02 -.488E+01 0.305E+01 0.249E+00 0.434E-03 0.272E-03 0.491E-03
-.611E+02 0.419E+02 -.523E+02 0.624E+02 -.457E+02 0.565E+02 -.132E+01 0.375E+01 -.420E+01 0.619E-04 0.257E-03 0.406E-03
0.745E+02 0.102E+03 -.652E+01 -.789E+02 -.108E+03 0.692E+01 0.442E+01 0.604E+01 -.404E+00 -.365E-03 -.522E-03 -.429E-05
-.632E+02 -.200E+02 0.690E+02 0.669E+02 0.208E+02 -.733E+02 -.369E+01 -.878E+00 0.430E+01 0.288E-03 0.306E-03 0.180E-03
-----------------------------------------------------------------------------------------------
-.425E+01 0.225E+02 0.202E+02 -.995E-13 0.103E-12 0.185E-12 0.430E+01 -.226E+02 -.202E+02 -.160E-01 0.306E-01 0.368E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27591 5.56175 0.24613 -0.090843 0.069278 -0.048087
20.45183 6.47640 0.38586 0.041203 0.074597 -0.018851
21.48880 5.76375 1.01001 -0.028125 -0.031555 0.023811
21.00874 4.37179 1.27863 0.096135 -0.015070 0.038386
22.71832 6.34240 1.31492 0.010168 0.069899 -0.020595
22.84055 7.68241 0.95240 -0.055238 -0.076413 0.031255
21.81823 8.38915 0.31378 0.030588 -0.025763 0.010377
20.58719 7.81382 0.00891 -0.030880 -0.082206 0.012793
22.29677 9.77553 0.06053 -0.005183 0.003772 -0.005778
23.98295 8.60354 1.17620 0.036466 -0.021271 0.011762
24.43653 11.02128 0.60648 0.010934 0.037450 -0.004480
23.87867 12.29869 0.41694 0.008957 -0.024265 0.036260
24.70423 13.42043 0.40772 -0.050074 0.097829 -0.030264
26.08117 13.29303 0.59077 0.013666 0.028862 0.009709
26.62920 12.03117 0.82397 0.026712 0.018315 -0.034629
25.82141 10.89904 0.81232 -0.052154 0.091787 -0.008532
27.77275 14.59821 39.53074 0.015685 0.038527 0.023453
27.48201 15.54669 38.54721 0.060895 -0.017023 -0.025111
28.38926 15.76145 37.50680 0.017123 -0.038538 0.023228
29.57905 15.03051 37.44338 -0.047633 -0.008232 -0.008579
29.86232 14.08686 38.43370 -0.053216 0.054236 -0.021613
28.96904 13.87604 39.48764 -0.017734 0.056178 -0.042316
19.69524 4.34469 0.79717 -0.002498 -0.030671 0.000363
23.61354 9.85603 0.60690 -0.082369 -0.017892 -0.004773
26.85451 14.45184 0.58082 0.008517 -0.029192 -0.063426
18.17335 5.78801 39.77114 0.026903 -0.018069 -0.002658
21.60321 3.44233 1.80289 -0.009889 0.008132 0.001300
21.68230 10.66490 39.49151 0.049399 -0.001627 0.025388
25.02682 8.33657 1.75343 -0.031091 0.011063 -0.004571
23.52380 5.79347 1.80278 0.009919 -0.017619 0.033775
19.78634 8.36890 39.52124 -0.035063 0.023614 -0.027336
22.81107 12.41912 0.24844 0.026287 -0.034031 0.028484
24.27851 14.41383 0.24810 0.021856 -0.044733 -0.000920
27.69228 11.92387 1.02564 0.042169 -0.029759 -0.027766
26.26636 9.92785 0.99462 0.015180 -0.068229 0.003129
26.54977 16.10924 38.60431 -0.030928 -0.004032 0.023520
28.15757 16.49759 36.73563 -0.000292 0.034643 -0.010936
30.78594 13.50891 38.38948 0.055081 -0.000244 0.025531
29.20965 13.16679 0.27622 0.023304 -0.028113 0.040660
19.09582 3.52535 0.85212 -0.019018 -0.043486 -0.004045
30.28132 15.19710 36.62429 -0.004919 -0.010145 0.012079
-----------------------------------------------------------------------------------
total drift: 0.036652 -0.027933 0.056058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3701370863 eV
energy without entropy= -292.3819907676 energy(sigma->0) = -292.37408831
d Force = 0.1015118E-02[ 0.205E-03, 0.182E-02] d Energy = 0.9916878E-03 0.234E-04
d Force = 0.7255844E+01[ 0.730E+01, 0.721E+01] d Ewald = 0.7255859E+01-0.148E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3186554E-03 (-0.5631302E-01)
number of electron 139.9999964 magnetization
augmentation part 5.9260720 magnetization
free energy = -0.292370447125E+03 energy without entropy= -0.292382292830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7625287E-03 (-0.1150874E-02)
number of electron 139.9999964 magnetization
augmentation part 5.9261069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
1.0276
free energy = -0.292371209654E+03 energy without entropy= -0.292383042179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 222
total energy-change (2. order) : 0.1875105E-04 (-0.2941543E-04)
number of electron 139.9999964 magnetization
augmentation part 5.9257637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
0.9975 2.0788
free energy = -0.292371190903E+03 energy without entropy= -0.292383028665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1227315E-03 (-0.1644745E-04)
number of electron 139.9999964 magnetization
augmentation part 5.9260404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
2.2507 0.9505 0.9505
free energy = -0.292371313635E+03 energy without entropy= -0.292383159890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8278222E-05 (-0.3127197E-05)
number of electron 139.9999964 magnetization
augmentation part 5.9260404 magnetization
free energy = -0.292371321913E+03 energy without entropy= -0.292383165174E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3682 2 -60.4612 3 -60.4541 4 -62.3616 5 -60.3433
6 -60.4549 7 -60.4640 8 -60.3550 9 -62.3853 10 -62.3718
11 -60.4049 12 -59.2282 13 -59.1430 14 -60.4917 15 -59.1738
16 -59.2087 17 -60.3945 18 -59.0044 19 -59.0296 20 -58.9365
21 -59.0508 22 -59.0616 23 -75.6250 24 -75.8890 25 -81.5124
26 -80.9582 27 -80.9548 28 -81.0553 29 -81.0442 30 -43.2025
31 -43.2115 32 -42.3360 33 -42.4186 34 -42.5735 35 -42.3430
36 -42.3408 37 -42.2700 38 -42.2977 39 -42.5033 40 -45.4855
41 -42.2225
E-fermi : -5.7326 XC(G=0): -0.1229 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4483 2.00000
2 -27.3648 2.00000
3 -26.9792 2.00000
4 -26.9158 2.00000
5 -26.8817 2.00000
6 -24.7807 2.00000
7 -24.5570 2.00000
8 -22.8739 2.00000
9 -21.7802 2.00000
10 -21.3874 2.00000
11 -20.7114 2.00000
12 -20.1257 2.00000
13 -19.2605 2.00000
14 -18.9653 2.00000
15 -18.7026 2.00000
16 -18.5105 2.00000
17 -17.6661 2.00000
18 -17.6154 2.00000
19 -16.8388 2.00000
20 -16.1010 2.00000
21 -15.9774 2.00000
22 -15.3692 2.00000
23 -15.2803 2.00000
24 -15.0910 2.00000
25 -14.9680 2.00000
26 -14.4190 2.00000
27 -13.7874 2.00000
28 -13.6495 2.00000
29 -13.2982 2.00000
30 -12.9090 2.00000
31 -12.5324 2.00000
32 -12.4000 2.00000
33 -12.2218 2.00000
34 -11.9688 2.00000
35 -11.9121 2.00000
36 -11.8560 2.00000
37 -11.8261 2.00000
38 -11.5086 2.00000
39 -11.4022 2.00000
40 -11.2157 2.00000
41 -11.1793 2.00000
42 -11.0469 2.00000
43 -10.9679 2.00000
44 -10.8119 2.00000
45 -10.6884 2.00000
46 -10.5688 2.00000
47 -10.4750 2.00000
48 -10.3803 2.00000
49 -10.3563 2.00000
50 -10.1909 2.00000
51 -10.1089 2.00000
52 -9.8712 2.00000
53 -9.4688 2.00000
54 -9.1460 2.00000
55 -8.9885 2.00000
56 -8.8541 2.00000
57 -8.5437 2.00000
58 -8.0572 2.00000
59 -7.8618 2.00000
60 -7.7675 2.00000
61 -7.6267 2.00000
62 -7.3955 2.00000
63 -7.2530 2.00000
64 -7.1195 2.00000
65 -6.7701 2.00000
66 -6.7242 2.00000
67 -6.6546 2.00000
68 -6.5439 2.00000
69 -6.2903 2.00058
70 -5.9007 1.99942
71 -4.2863 -0.00000
72 -3.2694 -0.00000
73 -2.9728 -0.00000
74 -1.7212 -0.00000
75 -1.5543 -0.00000
76 -1.3430 -0.00000
77 -1.3044 -0.00000
78 -0.8070 -0.00000
79 -0.5933 -0.00000
80 -0.4476 -0.00000
81 -0.2418 0.00000
82 -0.1743 0.00000
83 -0.1519 0.00000
84 -0.1116 0.00000
85 -0.0468 0.00000
86 -0.0356 0.00000
87 0.0108 0.00000
88 0.0456 0.00000
89 0.0747 0.00000
90 0.0932 0.00000
91 0.1019 0.00000
92 0.1133 0.00000
93 0.1187 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.918 18.516 -0.005 0.000 -0.003 0.014 -0.001 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.011 0.014 8.946 -0.004 -0.010 -19.661 0.005 0.020
-0.000 -0.001 -0.004 8.951 0.009 0.005 -19.675 -0.013
0.008 0.011 -0.010 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
9.009 -4.291 -0.075 -0.178 -0.558 -0.013 -0.041 -0.126
-4.291 2.198 0.099 0.102 0.369 0.009 0.026 0.080
-0.075 0.099 1.594 -0.153 0.004 0.149 -0.028 -0.011
-0.178 0.102 -0.153 1.271 0.288 -0.028 0.101 0.049
-0.558 0.369 0.004 0.288 1.907 -0.011 0.048 0.198
-0.013 0.009 0.149 -0.028 -0.011 0.015 -0.004 -0.003
-0.041 0.026 -0.028 0.101 0.048 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10286.21538 11803.75790 109.76573 4818.32026 -3502.57155 775.77321
Hartree 11194.35084 12827.53634 3111.90096 4645.54033 -2627.09515 319.21867
E(xc) -555.19666 -556.20638 -564.48636 -0.42483 -4.06819 2.43756
Local -22978.99930-26170.73231 -4874.14370 -9499.05693 6054.56871 -1050.51991
n-local -261.34147 -259.58300 -246.85904 3.73138 6.64056 -7.90575
augment 27.57450 29.47057 27.14171 1.73625 0.47344 0.14572
Kinetic 2279.45627 2317.83168 2427.68972 30.40618 71.48006 -38.97807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5405919 -6.5253380 -7.5911176 0.2526356 -0.5721156 0.1714449
in kB -0.1637373 -0.1633554 -0.1900362 0.0063245 -0.0143224 0.0042920
external PRESSURE = -0.1723763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 0.430E+02 0.303E+02 -.109E+03 -.394E+02 -.306E+02 -.254E+01 -.353E+01 0.239E+00 -.295E-03 -.142E-02 -.833E-03
0.121E+03 -.202E+01 0.506E+02 -.121E+03 0.305E+01 -.511E+02 0.339E+00 -.979E+00 0.425E+00 -.548E-03 0.262E-04 0.254E-03
-.432E+02 0.112E+03 -.476E+02 0.442E+02 -.112E+03 0.479E+02 -.106E+01 -.257E-01 -.321E+00 -.280E-05 -.135E-02 0.221E-02
0.437E+01 0.119E+03 -.353E+02 -.174E+01 -.115E+03 0.351E+02 -.256E+01 -.353E+01 0.181E+00 0.430E-03 -.137E-02 -.482E-03
-.143E+03 0.165E+03 -.106E+03 0.145E+03 -.166E+03 0.108E+03 -.238E+01 0.169E+01 -.154E+01 -.606E-04 0.736E-03 0.419E-02
-.525E+02 0.101E+03 -.503E+02 0.528E+02 -.102E+03 0.507E+02 -.303E+00 0.112E+01 -.333E+00 -.190E-02 0.219E-03 0.468E-02
0.116E+03 -.167E+02 0.528E+02 -.117E+03 0.166E+02 -.532E+02 0.118E+01 0.848E-01 0.388E+00 -.804E-03 0.647E-03 0.275E-02
0.206E+03 -.765E+02 0.107E+03 -.208E+03 0.781E+02 -.109E+03 0.240E+01 -.164E+01 0.150E+01 -.627E-03 0.550E-03 0.501E-03
0.958E+02 -.967E+01 0.431E+02 -.978E+02 0.584E+01 -.428E+02 0.204E+01 0.383E+01 -.296E+00 -.115E-02 0.745E-03 0.161E-02
-.364E+02 0.835E+02 -.485E+02 0.335E+02 -.867E+02 0.483E+02 0.292E+01 0.322E+01 0.229E+00 -.193E-02 0.676E-03 0.527E-02
-.197E+02 -.477E+02 -.967E+01 0.236E+02 0.532E+02 0.959E+01 -.387E+01 -.547E+01 0.678E-01 -.512E-03 0.198E-02 0.160E-02
0.161E+03 -.150E+03 0.570E+01 -.163E+03 0.152E+03 -.583E+01 0.248E+01 -.116E+01 0.171E+00 -.114E-02 0.178E-02 0.407E-02
0.134E+03 -.211E+03 0.544E+00 -.135E+03 0.212E+03 -.974E+00 0.731E+00 -.142E+01 0.398E+00 -.157E-02 0.343E-03 0.240E-02
-.118E+01 -.578E+02 -.586E+02 -.256E+01 0.524E+02 0.582E+02 0.375E+01 0.546E+01 0.398E+00 -.302E-02 -.312E-02 -.183E-02
-.197E+03 0.500E+02 -.795E+02 0.199E+03 -.503E+02 0.801E+02 -.136E+01 0.343E+00 -.631E+00 -.224E-03 -.186E-03 -.355E-02
-.170E+03 0.957E+02 -.408E+02 0.172E+03 -.977E+02 0.411E+02 -.185E+01 0.211E+01 -.285E+00 0.336E-03 0.549E-03 -.214E-02
-.773E+02 -.977E+02 0.939E+01 0.815E+02 0.984E+02 -.148E+02 -.423E+01 -.628E+00 0.541E+01 0.193E-02 0.859E-03 -.445E-02
0.781E+02 -.203E+03 0.828E+02 -.793E+02 0.204E+03 -.832E+02 0.122E+01 -.919E+00 0.386E+00 0.113E-02 -.422E-03 -.260E-02
-.185E+02 -.183E+03 0.182E+03 0.187E+02 0.184E+03 -.183E+03 -.133E+00 -.689E+00 0.878E+00 0.115E-02 0.525E-03 0.962E-03
-.177E+03 -.701E+02 0.180E+03 0.178E+03 0.703E+02 -.181E+03 -.734E+00 -.175E+00 0.883E+00 0.131E-02 0.418E-02 0.238E-02
-.240E+03 0.544E+02 0.522E+02 0.241E+03 -.547E+02 -.526E+02 -.102E+01 0.357E+00 0.420E+00 0.249E-02 0.585E-02 0.161E-02
-.188E+03 0.621E+02 -.693E+02 0.189E+03 -.628E+02 0.701E+02 -.891E+00 0.753E+00 -.805E+00 0.162E-02 0.358E-02 -.274E-04
0.210E+03 0.292E+03 -.146E+02 -.211E+03 -.294E+03 0.145E+02 0.130E+01 0.200E+01 0.108E+00 0.102E-02 -.319E-02 -.233E-02
-.268E+02 -.506E+02 -.187E+01 0.279E+02 0.522E+02 0.149E+01 -.116E+01 -.159E+01 0.376E+00 -.226E-02 0.167E-02 0.379E-02
-.290E+02 -.301E+03 -.244E+03 0.239E+02 0.332E+03 0.273E+03 0.510E+01 -.315E+02 -.292E+02 -.212E-02 -.196E-02 -.569E-02
0.472E+03 0.385E+01 0.173E+03 -.523E+03 0.736E+01 -.195E+03 0.505E+02 -.112E+02 0.220E+02 -.233E-03 -.114E-02 -.266E-02
-.155E+03 0.435E+03 -.198E+03 0.183E+03 -.477E+03 0.223E+03 -.280E+02 0.423E+02 -.242E+02 0.720E-03 -.385E-03 -.563E-02
0.336E+03 -.300E+03 0.253E+03 -.365E+03 0.340E+03 -.279E+03 0.289E+02 -.399E+02 0.264E+02 -.244E-03 0.307E-03 -.116E-02
-.386E+03 0.208E+03 -.271E+03 0.433E+03 -.221E+03 0.298E+03 -.471E+02 0.132E+02 -.268E+02 -.883E-02 0.481E-02 0.177E-01
-.681E+02 0.617E+02 -.459E+02 0.725E+02 -.647E+02 0.486E+02 -.438E+01 0.298E+01 -.266E+01 -.120E-03 0.340E-04 0.392E-03
0.821E+02 -.421E+02 0.456E+02 -.865E+02 0.452E+02 -.483E+02 0.436E+01 -.303E+01 0.266E+01 -.312E-03 0.233E-03 -.854E-05
0.799E+02 -.552E+02 0.707E+01 -.858E+02 0.558E+02 -.804E+01 0.586E+01 -.636E+00 0.990E+00 0.147E-03 0.192E-03 0.667E-03
0.525E+02 -.899E+02 0.688E+01 -.548E+02 0.951E+02 -.771E+01 0.223E+01 -.526E+01 0.826E+00 -.152E-03 -.126E-03 0.379E-03
-.894E+02 0.245E+02 -.329E+02 0.951E+02 -.252E+02 0.339E+02 -.567E+01 0.598E+00 -.110E+01 0.298E-04 0.250E-05 -.365E-03
-.743E+02 0.571E+02 -.139E+02 0.768E+02 -.626E+02 0.150E+02 -.244E+01 0.540E+01 -.109E+01 0.164E-03 0.133E-03 -.350E-03
0.589E+02 -.729E+02 0.160E+02 -.638E+02 0.758E+02 -.157E+02 0.493E+01 -.297E+01 -.315E+00 0.151E-03 -.986E-04 -.175E-03
0.779E+01 -.672E+02 0.681E+02 -.901E+01 0.711E+02 -.722E+02 0.122E+01 -.388E+01 0.407E+01 0.234E-03 -.309E-03 0.523E-03
-.873E+02 0.361E+02 0.113E+02 0.922E+02 -.391E+02 -.115E+02 -.488E+01 0.304E+01 0.241E+00 0.324E-03 0.565E-03 0.418E-03
-.611E+02 0.418E+02 -.523E+02 0.624E+02 -.456E+02 0.565E+02 -.132E+01 0.374E+01 -.420E+01 0.351E-03 -.352E-04 0.511E-03
0.745E+02 0.102E+03 -.647E+01 -.790E+02 -.108E+03 0.687E+01 0.443E+01 0.605E+01 -.402E+00 0.438E-03 0.464E-03 -.144E-03
-.632E+02 -.200E+02 0.691E+02 0.669E+02 0.209E+02 -.734E+02 -.369E+01 -.880E+00 0.431E+01 -.124E-03 0.329E-03 0.821E-03
-----------------------------------------------------------------------------------------------
-.428E+01 0.227E+02 0.202E+02 -.398E-12 0.888E-13 -.284E-13 0.433E+01 -.227E+02 -.202E+02 -.142E-01 0.169E-01 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27528 5.56076 0.24544 -0.052652 0.067392 -0.032520
20.45175 6.47579 0.38616 0.028776 0.044408 -0.016218
21.48845 5.76258 1.01075 -0.013181 -0.005175 0.024703
21.00914 4.37047 1.27819 0.067085 -0.008802 0.027099
22.71785 6.34231 1.31699 -0.008502 0.035228 -0.020366
22.83937 7.68181 0.95433 -0.023958 -0.047688 0.039297
21.81779 8.38865 0.31493 0.007695 -0.029575 -0.003787
20.58689 7.81281 0.00900 -0.021825 -0.062001 0.012745
22.29603 9.77498 0.06059 0.008490 -0.004834 0.004425
23.98204 8.60356 1.17962 0.014863 -0.019708 -0.003137
24.43548 11.02072 0.60734 0.019349 0.035475 -0.007170
23.87817 12.29849 0.41906 0.013850 -0.022781 0.038816
24.70396 13.42007 0.40914 -0.033483 0.063928 -0.030729
26.08125 13.29207 0.58903 0.010774 0.030456 0.019294
26.62932 12.03027 0.82212 0.019093 0.007271 -0.040866
25.82075 10.89844 0.81121 -0.039244 0.069800 -0.002309
27.77248 14.59776 39.52839 0.027997 0.041806 0.030932
27.48207 15.54661 38.54518 0.034095 -0.018145 -0.008723
28.38954 15.76231 37.50590 0.015055 -0.015887 0.002565
29.58023 15.03352 37.44304 -0.041128 -0.023953 -0.012734
29.86421 14.09005 38.43324 -0.038771 0.041446 -0.017049
28.97034 13.87787 39.48643 -0.017406 0.040334 -0.027163
19.69537 4.34332 0.79601 0.003970 -0.004813 -0.003236
23.61229 9.85529 0.60795 -0.060263 -0.005263 0.003112
26.85424 14.45092 0.57830 0.012643 -0.027949 -0.066352
18.17302 5.78739 39.77059 0.016369 -0.018329 -0.006432
21.60306 3.44048 1.80166 0.000732 0.000908 0.008748
21.68282 10.66454 39.49067 0.044080 -0.004778 0.023107
25.02527 8.33825 1.75867 -0.037906 0.007796 -0.004274
23.52345 5.79346 1.80555 0.001422 -0.009992 0.028017
19.78627 8.36793 39.52035 -0.028578 0.017781 -0.022529
22.81080 12.42019 0.25244 0.012701 -0.035838 0.026363
24.27899 14.41286 0.25083 0.006673 -0.014075 -0.006347
27.69273 11.92259 1.02226 0.039742 -0.029791 -0.028487
26.26649 9.92670 0.99324 0.002204 -0.045818 -0.002103
26.54913 16.10847 38.60162 -0.025096 -0.007562 0.023592
28.15734 16.49894 36.73501 0.002488 0.028754 -0.007396
30.78936 13.51328 38.39032 0.037361 0.011449 0.023734
29.21160 13.16896 0.27596 0.019090 -0.015899 0.025592
19.09593 3.52442 0.85061 -0.026125 -0.058326 -0.002292
30.28182 15.20043 36.62365 0.001519 -0.007251 0.010082
-----------------------------------------------------------------------------------
total drift: 0.031322 -0.041032 0.056017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3713219128 eV
energy without entropy= -292.3831651742 energy(sigma->0) = -292.37526967
d Force = 0.1166804E-02[ 0.978E-03, 0.136E-02] d Energy = 0.1184826E-02-0.180E-04
d Force = 0.2891596E+01[ 0.290E+01, 0.288E+01] d Ewald = 0.2891598E+01-0.130E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001185 1 .order -0.001167 -0.001356 -0.000978
(g-gl).g = 0.814E-02 g.g = 0.798E-02 gl.gl = 0.597E-02
g(Force) = 0.798E-02 g(Stress)= 0.000E+00 ortho = 0.463E-03
gamma = 1.36432
trial = 0.15745
opt step = 0.56426 (harmonic = 0.56426) maximal distance =0.01879993
next E = -292.372567 (d E = -0.00243)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.4312078E-02 (-0.3758057E+00)
number of electron 139.9999962 magnetization
augmentation part 5.9258906 magnetization
free energy = -0.292367001556E+03 energy without entropy= -0.292378818465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5419841E-02 (-0.7734917E-02)
number of electron 139.9999962 magnetization
augmentation part 5.9261758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
1.0041
free energy = -0.292372421397E+03 energy without entropy= -0.292384208675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2540313E-03 (-0.1975721E-03)
number of electron 139.9999962 magnetization
augmentation part 5.9251474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
0.9955 2.0609
free energy = -0.292372167366E+03 energy without entropy= -0.292383967298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5826454E-03 (-0.1166604E-03)
number of electron 139.9999962 magnetization
augmentation part 5.9258684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.2401 0.9460 0.9460
free energy = -0.292372750012E+03 energy without entropy= -0.292384570154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3167086E-04 (-0.2291951E-04)
number of electron 139.9999962 magnetization
augmentation part 5.9256762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
2.3451 0.8127 1.1843 1.1843
free energy = -0.292372781682E+03 energy without entropy= -0.292384594352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.9015330E-05 (-0.6661736E-05)
number of electron 139.9999962 magnetization
augmentation part 5.9256762 magnetization
free energy = -0.292372790698E+03 energy without entropy= -0.292384598676E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3680 2 -60.4606 3 -60.4563 4 -62.3642 5 -60.3454
6 -60.4550 7 -60.4654 8 -60.3541 9 -62.3834 10 -62.3740
11 -60.4013 12 -59.2273 13 -59.1370 14 -60.4910 15 -59.1732
16 -59.2114 17 -60.3956 18 -59.0038 19 -59.0281 20 -58.9365
21 -59.0537 22 -59.0634 23 -75.6164 24 -75.8806 25 -81.5100
26 -80.9642 27 -80.9603 28 -81.0541 29 -81.0504 30 -43.1981
31 -43.2070 32 -42.3430 33 -42.4389 34 -42.5717 35 -42.3265
36 -42.3357 37 -42.2628 38 -42.2854 39 -42.4892 40 -45.4876
41 -42.2261
E-fermi : -5.7288 XC(G=0): -0.1243 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4463 2.00000
2 -27.3673 2.00000
3 -26.9808 2.00000
4 -26.9174 2.00000
5 -26.8917 2.00000
6 -24.7733 2.00000
7 -24.5481 2.00000
8 -22.8697 2.00000
9 -21.7772 2.00000
10 -21.3907 2.00000
11 -20.7050 2.00000
12 -20.1254 2.00000
13 -19.2585 2.00000
14 -18.9624 2.00000
15 -18.7036 2.00000
16 -18.5092 2.00000
17 -17.6659 2.00000
18 -17.6107 2.00000
19 -16.8365 2.00000
20 -16.0982 2.00000
21 -15.9696 2.00000
22 -15.3657 2.00000
23 -15.2770 2.00000
24 -15.0888 2.00000
25 -14.9684 2.00000
26 -14.4172 2.00000
27 -13.7806 2.00000
28 -13.6484 2.00000
29 -13.2898 2.00000
30 -12.9098 2.00000
31 -12.5276 2.00000
32 -12.3988 2.00000
33 -12.2162 2.00000
34 -11.9659 2.00000
35 -11.9102 2.00000
36 -11.8564 2.00000
37 -11.8201 2.00000
38 -11.5084 2.00000
39 -11.4010 2.00000
40 -11.2145 2.00000
41 -11.1825 2.00000
42 -11.0504 2.00000
43 -10.9685 2.00000
44 -10.8074 2.00000
45 -10.6904 2.00000
46 -10.5662 2.00000
47 -10.4754 2.00000
48 -10.3809 2.00000
49 -10.3592 2.00000
50 -10.1881 2.00000
51 -10.1055 2.00000
52 -9.8735 2.00000
53 -9.4681 2.00000
54 -9.1453 2.00000
55 -8.9938 2.00000
56 -8.8528 2.00000
57 -8.5404 2.00000
58 -8.0542 2.00000
59 -7.8631 2.00000
60 -7.7686 2.00000
61 -7.6229 2.00000
62 -7.4015 2.00000
63 -7.2584 2.00000
64 -7.1184 2.00000
65 -6.7724 2.00000
66 -6.7222 2.00000
67 -6.6551 2.00000
68 -6.5458 2.00000
69 -6.2930 2.00049
70 -5.8970 1.99951
71 -4.2857 -0.00000
72 -3.2660 -0.00000
73 -2.9716 -0.00000
74 -1.7179 -0.00000
75 -1.5529 -0.00000
76 -1.3417 -0.00000
77 -1.3057 -0.00000
78 -0.8058 -0.00000
79 -0.5926 -0.00000
80 -0.4432 -0.00000
81 -0.2425 0.00000
82 -0.1755 0.00000
83 -0.1521 0.00000
84 -0.1129 0.00000
85 -0.0491 0.00000
86 -0.0402 0.00000
87 0.0095 0.00000
88 0.0445 0.00000
89 0.0735 0.00000
90 0.0930 0.00000
91 0.1009 0.00000
92 0.1115 0.00000
93 0.1176 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.963
0.011 0.014 8.946 -0.003 -0.011 -19.661 0.005 0.020
-0.000 -0.000 -0.003 8.951 0.009 0.005 -19.675 -0.013
0.009 0.012 -0.011 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
9.003 -4.289 -0.073 -0.181 -0.565 -0.012 -0.042 -0.127
-4.289 2.197 0.098 0.104 0.373 0.009 0.026 0.081
-0.073 0.098 1.592 -0.153 0.003 0.148 -0.028 -0.011
-0.181 0.104 -0.153 1.271 0.288 -0.028 0.101 0.049
-0.565 0.373 0.003 0.288 1.906 -0.011 0.049 0.198
-0.012 0.009 0.148 -0.028 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.028 0.101 0.049 -0.004 0.009 0.008
-0.127 0.081 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10278.55062 11797.93863 115.68211 4821.62473 -3506.74969 777.82212
Hartree 11187.67810 12822.79579 3115.84833 4647.77470 -2630.21878 321.14403
E(xc) -555.17544 -556.19087 -564.45593 -0.41995 -4.07325 2.43988
Local -22964.86436-26160.17721 -4883.85873 -9504.47634 6061.68871 -1054.61515
n-local -261.28895 -259.54089 -246.85405 3.70418 6.62049 -7.91601
augment 27.58113 29.46331 27.14426 1.73035 0.48130 0.15082
Kinetic 2279.32870 2317.71521 2427.44655 30.38004 71.72787 -39.02849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7903465 -6.5961881 -7.6476020 0.3177075 -0.5233473 -0.0028095
in kB -0.1699897 -0.1651291 -0.1914502 0.0079535 -0.0131015 -0.0000703
external PRESSURE = -0.1755230 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.432E+02 0.302E+02 -.109E+03 -.396E+02 -.305E+02 -.253E+01 -.352E+01 0.235E+00 -.309E-02 0.245E-02 -.312E-02
0.121E+03 -.167E+01 0.504E+02 -.121E+03 0.263E+01 -.508E+02 0.337E+00 -.994E+00 0.418E+00 -.691E-03 0.204E-02 -.410E-03
-.433E+02 0.111E+03 -.477E+02 0.444E+02 -.111E+03 0.481E+02 -.104E+01 -.262E-02 -.316E+00 -.300E-03 0.610E-03 0.169E-02
0.435E+01 0.118E+03 -.351E+02 -.178E+01 -.115E+03 0.349E+02 -.257E+01 -.354E+01 0.164E+00 0.267E-02 0.451E-03 -.490E-04
-.143E+03 0.165E+03 -.107E+03 0.145E+03 -.166E+03 0.109E+03 -.239E+01 0.165E+01 -.155E+01 -.691E-03 0.509E-03 0.452E-02
-.526E+02 0.100E+03 -.506E+02 0.530E+02 -.102E+03 0.510E+02 -.272E+00 0.114E+01 -.309E+00 -.306E-02 -.486E-03 0.451E-02
0.116E+03 -.168E+02 0.526E+02 -.117E+03 0.167E+02 -.530E+02 0.116E+01 0.702E-01 0.368E+00 -.242E-02 0.633E-04 0.245E-02
0.206E+03 -.766E+02 0.108E+03 -.208E+03 0.782E+02 -.109E+03 0.240E+01 -.162E+01 0.151E+01 -.165E-02 -.799E-03 0.434E-03
0.962E+02 -.935E+01 0.434E+02 -.982E+02 0.550E+01 -.431E+02 0.207E+01 0.381E+01 -.281E+00 -.103E-02 0.294E-02 0.125E-02
-.360E+02 0.836E+02 -.491E+02 0.331E+02 -.869E+02 0.488E+02 0.291E+01 0.323E+01 0.221E+00 -.273E-02 0.242E-02 0.409E-02
-.196E+02 -.476E+02 -.985E+01 0.235E+02 0.531E+02 0.978E+01 -.384E+01 -.545E+01 0.614E-01 -.221E-02 0.106E-04 0.176E-02
0.161E+03 -.150E+03 0.477E+01 -.163E+03 0.152E+03 -.490E+01 0.246E+01 -.115E+01 0.167E+00 -.222E-02 0.152E-02 0.501E-02
0.134E+03 -.210E+03 -.405E+00 -.135E+03 0.212E+03 -.219E-02 0.757E+00 -.146E+01 0.375E+00 -.421E-03 0.417E-02 0.359E-02
-.159E+01 -.574E+02 -.576E+02 -.217E+01 0.519E+02 0.573E+02 0.375E+01 0.548E+01 0.422E+00 0.486E-02 0.107E-01 -.534E-03
-.198E+03 0.503E+02 -.787E+02 0.199E+03 -.506E+02 0.793E+02 -.137E+01 0.338E+00 -.658E+00 0.198E-02 0.192E-02 -.348E-02
-.170E+03 0.959E+02 -.399E+02 0.172E+03 -.979E+02 0.402E+02 -.181E+01 0.207E+01 -.256E+00 -.347E-03 -.552E-03 -.247E-02
-.767E+02 -.968E+02 0.100E+02 0.810E+02 0.974E+02 -.154E+02 -.420E+01 -.615E+00 0.543E+01 -.660E-02 -.213E-03 0.825E-02
0.786E+02 -.202E+03 0.828E+02 -.798E+02 0.203E+03 -.832E+02 0.119E+01 -.936E+00 0.387E+00 -.205E-02 -.327E-03 0.588E-03
-.183E+02 -.183E+03 0.182E+03 0.184E+02 0.184E+03 -.183E+03 -.129E+00 -.650E+00 0.866E+00 -.161E-03 0.195E-02 0.890E-05
-.178E+03 -.707E+02 0.180E+03 0.179E+03 0.709E+02 -.180E+03 -.743E+00 -.206E+00 0.870E+00 0.276E-02 0.393E-02 0.142E-02
-.240E+03 0.540E+02 0.518E+02 0.241E+03 -.543E+02 -.522E+02 -.101E+01 0.352E+00 0.438E+00 0.309E-02 0.444E-02 0.393E-02
-.188E+03 0.619E+02 -.696E+02 0.189E+03 -.627E+02 0.704E+02 -.901E+00 0.719E+00 -.796E+00 0.847E-03 0.320E-02 0.292E-02
0.209E+03 0.292E+03 -.139E+02 -.210E+03 -.294E+03 0.138E+02 0.122E+01 0.201E+01 0.129E+00 -.109E-02 -.208E-02 -.405E-02
-.269E+02 -.503E+02 -.177E+01 0.280E+02 0.518E+02 0.137E+01 -.113E+01 -.152E+01 0.421E+00 -.258E-02 0.386E-02 0.315E-02
-.290E+02 -.300E+03 -.243E+03 0.239E+02 0.332E+03 0.272E+03 0.513E+01 -.315E+02 -.291E+02 -.138E-02 0.531E-02 0.187E-02
0.472E+03 0.364E+01 0.173E+03 -.523E+03 0.763E+01 -.195E+03 0.506E+02 -.113E+02 0.220E+02 -.188E-02 0.316E-03 -.413E-02
-.155E+03 0.435E+03 -.198E+03 0.183E+03 -.478E+03 0.222E+03 -.280E+02 0.425E+02 -.241E+02 0.362E-02 -.353E-02 -.391E-02
0.335E+03 -.300E+03 0.254E+03 -.364E+03 0.340E+03 -.281E+03 0.288E+02 -.400E+02 0.265E+02 -.596E-03 0.767E-03 -.157E-02
-.385E+03 0.206E+03 -.273E+03 0.432E+03 -.219E+03 0.300E+03 -.471E+02 0.130E+02 -.270E+02 -.600E-02 0.452E-02 0.213E-01
-.680E+02 0.616E+02 -.460E+02 0.723E+02 -.645E+02 0.487E+02 -.437E+01 0.297E+01 -.266E+01 0.117E-03 -.147E-03 0.589E-03
0.820E+02 -.421E+02 0.458E+02 -.863E+02 0.451E+02 -.485E+02 0.434E+01 -.302E+01 0.267E+01 -.343E-03 -.947E-05 0.665E-04
0.801E+02 -.552E+02 0.659E+01 -.860E+02 0.558E+02 -.753E+01 0.587E+01 -.659E+00 0.967E+00 -.228E-03 0.235E-03 0.815E-03
0.525E+02 -.901E+02 0.657E+01 -.548E+02 0.954E+02 -.741E+01 0.224E+01 -.530E+01 0.816E+00 0.318E-03 0.446E-03 0.683E-03
-.895E+02 0.246E+02 -.324E+02 0.952E+02 -.253E+02 0.335E+02 -.567E+01 0.602E+00 -.108E+01 0.438E-03 0.482E-03 -.332E-03
-.743E+02 0.571E+02 -.136E+02 0.767E+02 -.625E+02 0.147E+02 -.243E+01 0.537E+01 -.108E+01 0.314E-03 -.265E-03 -.412E-03
0.590E+02 -.727E+02 0.161E+02 -.639E+02 0.756E+02 -.158E+02 0.493E+01 -.296E+01 -.306E+00 -.321E-03 -.122E-03 0.484E-03
0.788E+01 -.672E+02 0.680E+02 -.910E+01 0.711E+02 -.721E+02 0.123E+01 -.388E+01 0.405E+01 0.805E-05 0.138E-03 0.138E-03
-.873E+02 0.358E+02 0.110E+02 0.922E+02 -.387E+02 -.112E+02 -.487E+01 0.301E+01 0.220E+00 0.559E-03 0.452E-03 0.645E-03
-.610E+02 0.416E+02 -.524E+02 0.624E+02 -.453E+02 0.566E+02 -.133E+01 0.371E+01 -.419E+01 0.623E-04 0.343E-03 0.703E-03
0.746E+02 0.102E+03 -.634E+01 -.790E+02 -.109E+03 0.674E+01 0.445E+01 0.606E+01 -.396E+00 -.312E-03 -.108E-03 -.213E-03
-.632E+02 -.201E+02 0.691E+02 0.669E+02 0.210E+02 -.734E+02 -.368E+01 -.884E+00 0.432E+01 0.284E-03 0.438E-03 0.355E-03
-----------------------------------------------------------------------------------------------
-.436E+01 0.230E+02 0.201E+02 0.171E-12 -.110E-12 0.284E-13 0.441E+01 -.231E+02 -.201E+02 -.225E-01 0.520E-01 0.525E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27367 5.55821 0.24366 0.044546 0.057192 0.006651
20.45156 6.47422 0.38693 -0.000246 -0.034513 -0.009355
21.48754 5.75957 1.01267 0.032500 0.059496 0.028195
21.01017 4.36705 1.27705 -0.007048 0.003833 -0.002496
22.71662 6.34208 1.32233 -0.054604 -0.055957 -0.020362
22.83632 7.68026 0.95930 0.054715 0.024529 0.063102
21.81666 8.38738 0.31792 -0.052654 -0.038593 -0.039023
20.58611 7.81019 0.00922 0.001777 -0.010659 0.012644
22.29414 9.77357 0.06076 0.045350 -0.029147 0.033043
23.97968 8.60361 1.18846 -0.044735 -0.012785 -0.037692
24.43274 11.01929 0.60957 0.038525 0.026899 -0.012079
23.87687 12.29799 0.42454 0.022541 -0.013778 0.047322
24.70326 13.41915 0.41280 0.010209 -0.025719 -0.030062
26.08145 13.28962 0.58453 0.002342 0.033847 0.041227
26.62964 12.02794 0.81732 0.003760 -0.010860 -0.058818
25.81907 10.89688 0.80835 0.001013 0.014009 0.014279
27.77179 14.59661 39.52235 0.063081 0.047115 0.048038
27.48223 15.54638 38.53992 -0.029567 -0.025711 0.028477
28.39026 15.76452 37.50359 0.013267 0.043755 -0.051720
29.58327 15.04132 37.44215 -0.020434 -0.056133 -0.021545
29.86909 14.09830 38.43202 0.002380 0.015556 -0.000634
28.97371 13.88257 39.48332 -0.023563 0.005456 0.010595
19.69570 4.33978 0.79302 0.020837 0.055887 -0.014806
23.60904 9.85336 0.61067 -0.005041 0.024428 0.026299
26.85353 14.44853 0.57177 0.020524 -0.017932 -0.071769
18.17216 5.78579 39.76919 -0.014355 -0.019971 -0.018550
21.60267 3.43568 1.79847 0.026226 -0.014212 0.024161
21.68415 10.66360 39.48851 0.028769 -0.012771 0.013966
25.02125 8.34258 1.77223 -0.066153 0.001795 -0.005252
23.52255 5.79344 1.81269 -0.021148 0.008812 0.013249
19.78610 8.36542 39.51805 -0.012359 0.002044 -0.010424
22.81008 12.42297 0.26279 -0.021854 -0.041697 0.021468
24.28022 14.41036 0.25788 -0.032420 0.064035 -0.019875
27.69390 11.91927 1.01354 0.032205 -0.030970 -0.031211
26.26682 9.92372 0.98967 -0.031128 0.010449 -0.015994
26.54746 16.10648 38.59469 -0.009759 -0.018441 0.023383
28.15672 16.50242 36.73340 0.009893 0.011960 0.002168
30.79821 13.52459 38.39248 -0.008982 0.041317 0.018979
29.21664 13.17456 0.27528 0.007776 0.014335 -0.013010
19.09619 3.52203 0.84669 -0.043549 -0.096552 0.001604
30.28310 15.20903 36.62200 0.017365 -0.000348 0.005828
-----------------------------------------------------------------------------------
total drift: 0.029313 -0.028101 0.068112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3727906977 eV
energy without entropy= -292.3845986765 energy(sigma->0) = -292.37672669
d Force = 0.1464219E-02[ 0.402E-03, 0.253E-02] d Energy = 0.1468785E-02-0.457E-05
d Force = 0.7567475E+01[ 0.764E+01, 0.750E+01] d Ewald = 0.7567499E+01-0.234E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.2411130E-03 (-0.6885546E-01)
number of electron 139.9999964 magnetization
augmentation part 5.9253909 magnetization
free energy = -0.292373022795E+03 energy without entropy= -0.292384810247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.9635991E-03 (-0.1435569E-02)
number of electron 139.9999964 magnetization
augmentation part 5.9252885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
1.0284
free energy = -0.292373986394E+03 energy without entropy= -0.292385762341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 231
total energy-change (2. order) : 0.1982171E-04 (-0.3775765E-04)
number of electron 139.9999964 magnetization
augmentation part 5.9250775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
1.0083 2.0487
free energy = -0.292373966573E+03 energy without entropy= -0.292385747078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1230100E-03 (-0.1917877E-04)
number of electron 139.9999964 magnetization
augmentation part 5.9253972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
2.2602 0.9476 0.9476
free energy = -0.292374089583E+03 energy without entropy= -0.292385878366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1073441E-04 (-0.3816364E-05)
number of electron 139.9999964 magnetization
augmentation part 5.9253154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
2.3742 0.8318 1.2131 1.2131
free energy = -0.292374100317E+03 energy without entropy= -0.292385886901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6156426E-05 (-0.1103924E-05)
number of electron 139.9999964 magnetization
augmentation part 5.9253154 magnetization
free energy = -0.292374106474E+03 energy without entropy= -0.292385891087E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3681 2 -60.4621 3 -60.4575 4 -62.3644 5 -60.3460
6 -60.4560 7 -60.4659 8 -60.3545 9 -62.3805 10 -62.3738
11 -60.4003 12 -59.2269 13 -59.1360 14 -60.4922 15 -59.1734
16 -59.2120 17 -60.3963 18 -59.0036 19 -59.0279 20 -58.9363
21 -59.0544 22 -59.0638 23 -75.6145 24 -75.8785 25 -81.5162
26 -80.9646 27 -80.9603 28 -81.0492 29 -81.0509 30 -43.1948
31 -43.2024 32 -42.3416 33 -42.4382 34 -42.5674 35 -42.3217
36 -42.3349 37 -42.2671 38 -42.2827 39 -42.4854 40 -45.4697
41 -42.2257
E-fermi : -5.7275 XC(G=0): -0.1238 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4439 2.00000
2 -27.3629 2.00000
3 -26.9777 2.00000
4 -26.9269 2.00000
5 -26.8881 2.00000
6 -24.7696 2.00000
7 -24.5434 2.00000
8 -22.8687 2.00000
9 -21.7786 2.00000
10 -21.3915 2.00000
11 -20.7020 2.00000
12 -20.1286 2.00000
13 -19.2599 2.00000
14 -18.9614 2.00000
15 -18.7020 2.00000
16 -18.5103 2.00000
17 -17.6680 2.00000
18 -17.6095 2.00000
19 -16.8364 2.00000
20 -16.0987 2.00000
21 -15.9681 2.00000
22 -15.3666 2.00000
23 -15.2736 2.00000
24 -15.0892 2.00000
25 -14.9684 2.00000
26 -14.4155 2.00000
27 -13.7797 2.00000
28 -13.6517 2.00000
29 -13.2856 2.00000
30 -12.9087 2.00000
31 -12.5263 2.00000
32 -12.3978 2.00000
33 -12.2141 2.00000
34 -11.9650 2.00000
35 -11.9101 2.00000
36 -11.8550 2.00000
37 -11.8182 2.00000
38 -11.5091 2.00000
39 -11.4016 2.00000
40 -11.2151 2.00000
41 -11.1807 2.00000
42 -11.0497 2.00000
43 -10.9688 2.00000
44 -10.8089 2.00000
45 -10.6919 2.00000
46 -10.5648 2.00000
47 -10.4736 2.00000
48 -10.3794 2.00000
49 -10.3575 2.00000
50 -10.1870 2.00000
51 -10.1048 2.00000
52 -9.8707 2.00000
53 -9.4687 2.00000
54 -9.1453 2.00000
55 -8.9935 2.00000
56 -8.8505 2.00000
57 -8.5419 2.00000
58 -8.0518 2.00000
59 -7.8619 2.00000
60 -7.7715 2.00000
61 -7.6203 2.00000
62 -7.4022 2.00000
63 -7.2581 2.00000
64 -7.1201 2.00000
65 -6.7718 2.00000
66 -6.7216 2.00000
67 -6.6552 2.00000
68 -6.5445 2.00000
69 -6.2965 2.00043
70 -5.8956 1.99957
71 -4.2881 -0.00000
72 -3.2637 -0.00000
73 -2.9723 -0.00000
74 -1.7173 -0.00000
75 -1.5508 -0.00000
76 -1.3432 -0.00000
77 -1.3045 -0.00000
78 -0.8063 -0.00000
79 -0.5931 -0.00000
80 -0.4450 -0.00000
81 -0.2426 0.00000
82 -0.1762 0.00000
83 -0.1533 0.00000
84 -0.1142 0.00000
85 -0.0491 0.00000
86 -0.0400 0.00000
87 0.0100 0.00000
88 0.0446 0.00000
89 0.0741 0.00000
90 0.0930 0.00000
91 0.1013 0.00000
92 0.1122 0.00000
93 0.1181 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.963
0.011 0.014 8.946 -0.003 -0.011 -19.661 0.005 0.020
-0.000 -0.000 -0.003 8.951 0.009 0.005 -19.675 -0.013
0.009 0.011 -0.011 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.998 -4.286 -0.074 -0.181 -0.563 -0.012 -0.041 -0.126
-4.286 2.195 0.098 0.104 0.371 0.009 0.026 0.081
-0.074 0.098 1.592 -0.152 0.003 0.148 -0.028 -0.011
-0.181 0.104 -0.152 1.270 0.288 -0.028 0.101 0.049
-0.563 0.371 0.003 0.288 1.906 -0.011 0.049 0.198
-0.012 0.009 0.148 -0.028 -0.011 0.015 -0.004 -0.003
-0.041 0.026 -0.028 0.101 0.049 -0.004 0.009 0.008
-0.126 0.081 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10276.14852 11795.35550 118.16545 4824.26111 -3508.31837 778.65883
Hartree 11185.15456 12821.02799 3117.70104 4649.20030 -2631.59120 321.81623
E(xc) -555.16016 -556.18091 -564.43984 -0.41494 -4.07466 2.44125
Local -22959.89745-26155.94092 -4888.16929 -9508.35109 6064.62050 -1056.13356
n-local -261.24839 -259.51491 -246.85801 3.69317 6.61124 -7.91711
augment 27.58175 29.46614 27.14811 1.72520 0.48466 0.15335
Kinetic 2279.15661 2317.72088 2427.38867 30.23723 71.79408 -39.06406
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8647105 -6.6663699 -7.6640053 0.3509789 -0.4737505 -0.0450708
in kB -0.1718513 -0.1668860 -0.1918609 0.0087864 -0.0118599 -0.0011283
external PRESSURE = -0.1768661 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.431E+02 0.303E+02 -.109E+03 -.396E+02 -.305E+02 -.253E+01 -.353E+01 0.233E+00 -.268E-03 0.105E-02 -.959E-03
0.121E+03 -.155E+01 0.504E+02 -.121E+03 0.251E+01 -.508E+02 0.331E+00 -.986E+00 0.419E+00 0.593E-04 0.889E-03 0.592E-04
-.431E+02 0.111E+03 -.479E+02 0.441E+02 -.111E+03 0.482E+02 -.105E+01 -.131E-01 -.327E+00 0.591E-03 0.824E-03 0.105E-02
0.428E+01 0.118E+03 -.351E+02 -.171E+01 -.115E+03 0.349E+02 -.257E+01 -.354E+01 0.158E+00 0.139E-02 0.169E-03 0.193E-03
-.143E+03 0.165E+03 -.107E+03 0.145E+03 -.166E+03 0.109E+03 -.237E+01 0.166E+01 -.154E+01 -.499E-03 -.131E-03 0.208E-02
-.525E+02 0.100E+03 -.509E+02 0.528E+02 -.101E+03 0.513E+02 -.284E+00 0.114E+01 -.327E+00 -.652E-03 0.415E-04 0.235E-02
0.116E+03 -.168E+02 0.526E+02 -.117E+03 0.167E+02 -.530E+02 0.117E+01 0.756E-01 0.379E+00 -.109E-02 0.136E-03 0.116E-02
0.206E+03 -.766E+02 0.108E+03 -.208E+03 0.782E+02 -.109E+03 0.239E+01 -.161E+01 0.150E+01 -.338E-03 -.189E-03 0.488E-03
0.964E+02 -.920E+01 0.435E+02 -.984E+02 0.537E+01 -.432E+02 0.207E+01 0.381E+01 -.278E+00 -.242E-03 0.693E-03 0.110E-02
-.360E+02 0.837E+02 -.491E+02 0.331E+02 -.869E+02 0.489E+02 0.290E+01 0.323E+01 0.226E+00 -.110E-02 0.377E-03 0.204E-02
-.195E+02 -.474E+02 -.981E+01 0.234E+02 0.529E+02 0.973E+01 -.384E+01 -.545E+01 0.757E-01 -.240E-03 0.741E-03 0.980E-03
0.161E+03 -.150E+03 0.423E+01 -.163E+03 0.152E+03 -.434E+01 0.245E+01 -.114E+01 0.148E+00 -.314E-03 0.698E-03 0.269E-02
0.134E+03 -.211E+03 -.613E+00 -.135E+03 0.212E+03 0.204E+00 0.763E+00 -.145E+01 0.383E+00 0.327E-03 0.154E-02 0.184E-02
-.167E+01 -.572E+02 -.576E+02 -.209E+01 0.517E+02 0.572E+02 0.377E+01 0.548E+01 0.406E+00 0.226E-02 0.465E-02 -.223E-03
-.198E+03 0.504E+02 -.782E+02 0.199E+03 -.507E+02 0.788E+02 -.137E+01 0.341E+00 -.648E+00 0.759E-03 0.834E-03 -.176E-02
-.170E+03 0.960E+02 -.397E+02 0.172E+03 -.980E+02 0.400E+02 -.179E+01 0.205E+01 -.257E+00 0.110E-03 -.208E-04 -.110E-02
-.767E+02 -.966E+02 0.102E+02 0.810E+02 0.973E+02 -.155E+02 -.422E+01 -.627E+00 0.543E+01 -.263E-02 0.399E-04 0.393E-02
0.788E+02 -.202E+03 0.830E+02 -.800E+02 0.203E+03 -.834E+02 0.119E+01 -.922E+00 0.380E+00 -.933E-03 -.264E-03 0.104E-02
-.181E+02 -.183E+03 0.182E+03 0.183E+02 0.184E+03 -.183E+03 -.138E+00 -.659E+00 0.879E+00 0.290E-03 0.109E-02 -.609E-04
-.178E+03 -.708E+02 0.180E+03 0.178E+03 0.710E+02 -.180E+03 -.741E+00 -.201E+00 0.863E+00 0.131E-02 0.165E-02 0.948E-03
-.241E+03 0.538E+02 0.515E+02 0.242E+03 -.541E+02 -.520E+02 -.101E+01 0.341E+00 0.444E+00 0.141E-02 0.234E-02 0.183E-02
-.188E+03 0.620E+02 -.697E+02 0.189E+03 -.627E+02 0.705E+02 -.888E+00 0.714E+00 -.791E+00 0.848E-04 0.184E-02 0.159E-02
0.209E+03 0.292E+03 -.136E+02 -.210E+03 -.294E+03 0.134E+02 0.121E+01 0.200E+01 0.154E+00 0.539E-03 0.876E-04 -.172E-02
-.269E+02 -.503E+02 -.189E+01 0.281E+02 0.519E+02 0.152E+01 -.114E+01 -.152E+01 0.404E+00 -.169E-02 0.844E-03 0.188E-02
-.288E+02 -.300E+03 -.242E+03 0.236E+02 0.331E+03 0.271E+03 0.517E+01 -.316E+02 -.291E+02 0.103E-03 0.231E-02 -.236E-03
0.472E+03 0.373E+01 0.173E+03 -.523E+03 0.750E+01 -.195E+03 0.506E+02 -.113E+02 0.220E+02 -.119E-02 0.216E-03 -.213E-02
-.155E+03 0.435E+03 -.197E+03 0.183E+03 -.478E+03 0.221E+03 -.280E+02 0.425E+02 -.241E+02 0.239E-02 -.195E-02 -.818E-03
0.335E+03 -.300E+03 0.255E+03 -.364E+03 0.340E+03 -.281E+03 0.287E+02 -.400E+02 0.265E+02 0.581E-03 -.660E-03 0.726E-03
-.384E+03 0.206E+03 -.274E+03 0.431E+03 -.218E+03 0.302E+03 -.470E+02 0.129E+02 -.271E+02 -.362E-02 0.163E-02 0.807E-02
-.680E+02 0.615E+02 -.461E+02 0.723E+02 -.645E+02 0.488E+02 -.437E+01 0.296E+01 -.266E+01 0.185E-04 -.368E-04 0.231E-03
0.819E+02 -.420E+02 0.459E+02 -.862E+02 0.450E+02 -.485E+02 0.433E+01 -.301E+01 0.267E+01 -.110E-03 -.142E-04 0.103E-03
0.802E+02 -.552E+02 0.638E+01 -.861E+02 0.559E+02 -.731E+01 0.587E+01 -.665E+00 0.958E+00 0.107E-05 0.163E-03 0.513E-03
0.525E+02 -.901E+02 0.643E+01 -.548E+02 0.955E+02 -.726E+01 0.223E+01 -.530E+01 0.808E+00 0.189E-03 0.307E-03 0.383E-03
-.895E+02 0.247E+02 -.322E+02 0.951E+02 -.253E+02 0.333E+02 -.566E+01 0.604E+00 -.107E+01 0.204E-03 0.239E-03 -.190E-03
-.743E+02 0.572E+02 -.135E+02 0.767E+02 -.625E+02 0.145E+02 -.243E+01 0.536E+01 -.107E+01 0.154E-03 -.640E-04 -.228E-03
0.590E+02 -.726E+02 0.162E+02 -.640E+02 0.755E+02 -.159E+02 0.493E+01 -.295E+01 -.301E+00 -.990E-04 -.490E-04 0.302E-03
0.793E+01 -.673E+02 0.680E+02 -.915E+01 0.712E+02 -.721E+02 0.123E+01 -.388E+01 0.405E+01 0.615E-04 0.849E-04 0.109E-03
-.874E+02 0.356E+02 0.109E+02 0.922E+02 -.386E+02 -.111E+02 -.487E+01 0.300E+01 0.211E+00 0.233E-03 0.327E-03 0.344E-03
-.611E+02 0.416E+02 -.524E+02 0.624E+02 -.452E+02 0.566E+02 -.133E+01 0.370E+01 -.418E+01 0.121E-04 0.246E-03 0.353E-03
0.745E+02 0.102E+03 -.628E+01 -.789E+02 -.108E+03 0.667E+01 0.443E+01 0.603E+01 -.393E+00 -.165E-03 -.176E-03 -.628E-04
-.631E+02 -.202E+02 0.691E+02 0.668E+02 0.210E+02 -.734E+02 -.368E+01 -.889E+00 0.432E+01 0.105E-03 0.238E-03 0.248E-03
-----------------------------------------------------------------------------------------------
-.438E+01 0.232E+02 0.201E+02 -.270E-12 0.711E-13 -.171E-12 0.442E+01 -.233E+02 -.201E+02 -.199E-02 0.227E-01 0.291E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27351 5.55782 0.24301 0.034653 0.037948 0.004172
20.45147 6.47318 0.38714 -0.001019 -0.028065 -0.006770
21.48754 5.75901 1.01378 -0.003642 0.031999 0.016229
21.01051 4.36568 1.27655 -0.009731 -0.001179 0.002106
22.71548 6.34134 1.32429 -0.008927 -0.037771 -0.000914
22.83569 7.67990 0.96208 0.015112 0.024989 0.036893
21.81559 8.38640 0.31871 -0.002381 -0.032399 -0.018592
20.58581 7.80899 0.00945 -0.019732 0.002538 -0.002612
22.29388 9.77265 0.06121 0.030197 -0.014684 0.022577
23.97820 8.60349 1.19167 -0.047369 0.005320 -0.037929
24.43206 11.01902 0.61035 0.029170 0.003231 -0.005682
23.87659 12.29762 0.42734 0.002849 -0.001033 0.037350
24.70309 13.41847 0.41396 0.015732 -0.013398 -0.025707
26.08156 13.28899 0.58315 0.007386 0.013796 0.034157
26.62981 12.02686 0.81466 0.014649 -0.004735 -0.053874
25.81839 10.89640 0.80734 0.022611 -0.013316 0.015400
27.77224 14.59668 39.52041 0.055728 0.043518 0.040062
27.48196 15.54599 38.53808 -0.018592 -0.006388 0.002023
28.39071 15.76594 37.50204 -0.008004 0.028965 -0.018734
29.58429 15.04389 37.44153 -0.015487 -0.045208 -0.037388
29.87113 14.10188 38.43152 0.004012 -0.005533 0.019828
28.97483 13.88458 39.48216 0.006278 -0.009904 0.014393
19.69608 4.33897 0.79161 -0.013545 0.003017 -0.007012
23.60765 9.85285 0.61209 0.018647 0.027629 0.032046
26.85348 14.44734 0.56826 0.011873 -0.005002 -0.047966
18.17164 5.78489 39.76840 0.009773 -0.018606 -0.008078
21.60280 3.43354 1.79743 0.015036 0.005649 0.014136
21.68503 10.66307 39.48778 0.031318 -0.028257 0.019327
25.01883 8.34439 1.77775 -0.061371 -0.004155 -0.004027
23.52194 5.79353 1.81579 -0.035300 0.011304 0.005821
19.78589 8.36441 39.51699 0.001146 -0.009822 -0.000621
22.80953 12.42364 0.26730 -0.018862 -0.044921 0.023122
24.28035 14.41007 0.26056 -0.035171 0.062435 -0.021020
27.69475 11.91755 1.00959 0.016277 -0.029278 -0.035887
26.26660 9.92262 0.98802 -0.040931 0.028395 -0.019603
26.54666 16.10544 38.59211 -0.008309 -0.021792 0.025183
28.15658 16.50400 36.73276 0.008912 0.018561 -0.008948
30.80176 13.52973 38.39359 -0.021261 0.048387 0.016373
29.21881 13.17704 0.27485 0.003084 0.023219 -0.023657
19.09580 3.51992 0.84510 -0.006316 -0.044704 -0.002694
30.28383 15.21256 36.62139 0.021506 -0.000751 0.006515
-----------------------------------------------------------------------------------
total drift: 0.032825 -0.031333 0.063688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3741064737 eV
energy without entropy= -292.3858910874 energy(sigma->0) = -292.37803468
d Force = 0.1317680E-02[ 0.106E-02, 0.157E-02] d Energy = 0.1315776E-02 0.190E-05
d Force = 0.2502051E+01[ 0.251E+01, 0.249E+01] d Ewald = 0.2502051E+01-0.646E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001316 1 .order -0.001318 -0.001572 -0.001063
(g-gl).g = 0.560E-02 g.g = 0.589E-02 gl.gl = 0.798E-02
g(Force) = 0.589E-02 g(Stress)= 0.000E+00 ortho = 0.989E-03
gamma = 0.70208
trial = 0.23881
opt step = 0.73809 (harmonic = 0.73809) maximal distance =0.01707817
next E = -292.375220 (d E = -0.00243)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3434492E-02 (-0.3008811E+00)
number of electron 139.9999974 magnetization
augmentation part 5.9249120 magnetization
free energy = -0.292370665825E+03 energy without entropy= -0.292382411117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4298267E-02 (-0.6273809E-02)
number of electron 139.9999974 magnetization
augmentation part 5.9247903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0157
1.0157
free energy = -0.292374964092E+03 energy without entropy= -0.292386690363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1757920E-03 (-0.1661831E-03)
number of electron 139.9999974 magnetization
augmentation part 5.9242339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
1.0107 2.0292
free energy = -0.292374788300E+03 energy without entropy= -0.292386522181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4495694E-03 (-0.8641774E-04)
number of electron 139.9999974 magnetization
augmentation part 5.9249189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.2494 0.9456 0.9456
free energy = -0.292375237869E+03 energy without entropy= -0.292386985738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3165062E-04 (-0.1718164E-04)
number of electron 139.9999974 magnetization
augmentation part 5.9247347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.3592 0.8311 1.2052 1.2052
free energy = -0.292375269520E+03 energy without entropy= -0.292387013596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.8650317E-05 (-0.5376417E-05)
number of electron 139.9999974 magnetization
augmentation part 5.9247347 magnetization
free energy = -0.292375278170E+03 energy without entropy= -0.292387018948E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3686 2 -60.4654 3 -60.4603 4 -62.3657 5 -60.3480
6 -60.4586 7 -60.4675 8 -60.3553 9 -62.3750 10 -62.3750
11 -60.3981 12 -59.2265 13 -59.1339 14 -60.4955 15 -59.1744
16 -59.2142 17 -60.3986 18 -59.0033 19 -59.0277 20 -58.9363
21 -59.0566 22 -59.0653 23 -75.6119 24 -75.8735 25 -81.5221
26 -80.9644 27 -80.9610 28 -81.0384 29 -81.0527 30 -43.1879
31 -43.1931 32 -42.3385 33 -42.4362 34 -42.5586 35 -42.3119
36 -42.3334 37 -42.2763 38 -42.2773 39 -42.4778 40 -45.4333
41 -42.2248
E-fermi : -5.7239 XC(G=0): -0.1249 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4392 2.00000
2 -27.3539 2.00000
3 -26.9715 2.00000
4 -26.9432 2.00000
5 -26.8806 2.00000
6 -24.7620 2.00000
7 -24.5343 2.00000
8 -22.8668 2.00000
9 -21.7819 2.00000
10 -21.3933 2.00000
11 -20.6960 2.00000
12 -20.1356 2.00000
13 -19.2631 2.00000
14 -18.9596 2.00000
15 -18.6987 2.00000
16 -18.5125 2.00000
17 -17.6733 2.00000
18 -17.6067 2.00000
19 -16.8368 2.00000
20 -16.0994 2.00000
21 -15.9652 2.00000
22 -15.3687 2.00000
23 -15.2668 2.00000
24 -15.0902 2.00000
25 -14.9683 2.00000
26 -14.4120 2.00000
27 -13.7783 2.00000
28 -13.6580 2.00000
29 -13.2772 2.00000
30 -12.9068 2.00000
31 -12.5240 2.00000
32 -12.3954 2.00000
33 -12.2102 2.00000
34 -11.9630 2.00000
35 -11.9100 2.00000
36 -11.8520 2.00000
37 -11.8142 2.00000
38 -11.5107 2.00000
39 -11.4019 2.00000
40 -11.2166 2.00000
41 -11.1771 2.00000
42 -11.0484 2.00000
43 -10.9689 2.00000
44 -10.8119 2.00000
45 -10.6953 2.00000
46 -10.5620 2.00000
47 -10.4702 2.00000
48 -10.3765 2.00000
49 -10.3540 2.00000
50 -10.1850 2.00000
51 -10.1034 2.00000
52 -9.8649 2.00000
53 -9.4702 2.00000
54 -9.1450 2.00000
55 -8.9929 2.00000
56 -8.8454 2.00000
57 -8.5450 2.00000
58 -8.0465 2.00000
59 -7.8597 2.00000
60 -7.7777 2.00000
61 -7.6152 2.00000
62 -7.4040 2.00000
63 -7.2577 2.00000
64 -7.1214 2.00000
65 -6.7709 2.00000
66 -6.7205 2.00000
67 -6.6555 2.00000
68 -6.5419 2.00000
69 -6.3038 2.00032
70 -5.8922 1.99968
71 -4.2935 -0.00000
72 -3.2593 -0.00000
73 -2.9743 -0.00000
74 -1.7162 -0.00000
75 -1.5466 -0.00000
76 -1.3467 -0.00000
77 -1.3018 -0.00000
78 -0.8070 -0.00000
79 -0.5946 -0.00000
80 -0.4492 -0.00000
81 -0.2437 0.00000
82 -0.1788 0.00000
83 -0.1575 0.00000
84 -0.1179 0.00000
85 -0.0502 0.00000
86 -0.0395 0.00000
87 0.0090 0.00000
88 0.0442 0.00000
89 0.0735 0.00000
90 0.0916 0.00000
91 0.1003 0.00000
92 0.1109 0.00000
93 0.1174 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.009
-0.002 -0.003 0.006 -0.006 -4.582 -0.010 0.009 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.662 0.004 0.020
-0.000 -0.000 -0.003 8.952 0.009 0.004 -19.676 -0.013
0.009 0.011 -0.010 0.009 8.963 0.020 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.986 -4.278 -0.074 -0.180 -0.558 -0.013 -0.041 -0.126
-4.278 2.191 0.098 0.103 0.369 0.009 0.026 0.080
-0.074 0.098 1.591 -0.151 0.004 0.148 -0.028 -0.011
-0.180 0.103 -0.151 1.269 0.288 -0.027 0.101 0.049
-0.558 0.369 0.004 0.288 1.905 -0.011 0.048 0.197
-0.013 0.009 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.041 0.026 -0.028 0.101 0.048 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10271.01660 11789.89802 123.44279 4829.76454 -3511.52357 780.37037
Hartree 11179.79226 12817.27732 3121.60590 4652.16560 -2634.43332 323.19689
E(xc) -555.12861 -556.16031 -564.40607 -0.40430 -4.07756 2.44400
Local -22949.34126-26146.99042 -4897.30606 -9516.42119 6070.65662 -1059.25197
n-local -261.16071 -259.45029 -246.85058 3.66702 6.59603 -7.90828
augment 27.57859 29.46721 27.15000 1.71454 0.49139 0.15871
Kinetic 2278.77937 2317.71740 2427.24404 29.93855 71.92917 -39.14169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0639006 -6.8412238 -7.7201241 0.4247550 -0.3612366 -0.1319682
in kB -0.1768378 -0.1712633 -0.1932657 0.0106333 -0.0090432 -0.0033037
external PRESSURE = -0.1804556 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.430E+02 0.303E+02 -.109E+03 -.394E+02 -.305E+02 -.252E+01 -.356E+01 0.229E+00 -.634E-03 0.206E-02 -.200E-02
0.121E+03 -.131E+01 0.504E+02 -.121E+03 0.226E+01 -.508E+02 0.318E+00 -.970E+00 0.423E+00 0.136E-03 0.172E-02 -.263E-04
-.427E+02 0.112E+03 -.483E+02 0.437E+02 -.112E+03 0.486E+02 -.107E+01 -.326E-01 -.348E+00 0.911E-03 0.165E-02 0.187E-02
0.413E+01 0.118E+03 -.350E+02 -.157E+01 -.115E+03 0.349E+02 -.258E+01 -.353E+01 0.146E+00 0.265E-02 0.158E-03 0.192E-03
-.143E+03 0.164E+03 -.107E+03 0.145E+03 -.166E+03 0.109E+03 -.233E+01 0.168E+01 -.151E+01 -.139E-02 -.173E-03 0.397E-02
-.522E+02 0.100E+03 -.516E+02 0.525E+02 -.101E+03 0.519E+02 -.310E+00 0.114E+01 -.360E+00 -.153E-02 0.937E-04 0.453E-02
0.115E+03 -.169E+02 0.526E+02 -.116E+03 0.168E+02 -.530E+02 0.120E+01 0.871E-01 0.403E+00 -.221E-02 0.227E-03 0.197E-02
0.206E+03 -.766E+02 0.108E+03 -.208E+03 0.782E+02 -.109E+03 0.239E+01 -.159E+01 0.149E+01 -.524E-03 -.678E-03 0.810E-03
0.969E+02 -.890E+01 0.438E+02 -.990E+02 0.510E+01 -.436E+02 0.209E+01 0.381E+01 -.269E+00 -.363E-03 0.173E-02 0.162E-02
-.360E+02 0.837E+02 -.492E+02 0.331E+02 -.869E+02 0.489E+02 0.289E+01 0.324E+01 0.242E+00 -.234E-02 0.115E-02 0.405E-02
-.195E+02 -.470E+02 -.973E+01 0.233E+02 0.525E+02 0.963E+01 -.384E+01 -.546E+01 0.106E+00 -.588E-03 0.111E-02 0.190E-02
0.161E+03 -.151E+03 0.308E+01 -.163E+03 0.152E+03 -.318E+01 0.243E+01 -.112E+01 0.113E+00 -.643E-03 0.100E-02 0.526E-02
0.134E+03 -.211E+03 -.105E+01 -.135E+03 0.212E+03 0.637E+00 0.772E+00 -.144E+01 0.400E+00 0.822E-03 0.319E-02 0.362E-02
-.186E+01 -.569E+02 -.575E+02 -.192E+01 0.514E+02 0.572E+02 0.379E+01 0.548E+01 0.373E+00 0.542E-02 0.107E-01 -.240E-03
-.198E+03 0.506E+02 -.770E+02 0.200E+03 -.509E+02 0.776E+02 -.137E+01 0.344E+00 -.626E+00 0.182E-02 0.153E-02 -.331E-02
-.171E+03 0.962E+02 -.392E+02 0.172E+03 -.983E+02 0.395E+02 -.176E+01 0.201E+01 -.262E+00 0.124E-03 -.369E-03 -.209E-02
-.768E+02 -.964E+02 0.104E+02 0.811E+02 0.971E+02 -.158E+02 -.426E+01 -.649E+00 0.543E+01 -.635E-02 -.588E-04 0.919E-02
0.791E+02 -.202E+03 0.835E+02 -.803E+02 0.202E+03 -.839E+02 0.120E+01 -.895E+00 0.363E+00 -.240E-02 -.504E-03 0.214E-02
-.178E+02 -.183E+03 0.182E+03 0.179E+02 0.184E+03 -.183E+03 -.156E+00 -.676E+00 0.906E+00 0.465E-03 0.235E-02 -.522E-03
-.178E+03 -.710E+02 0.179E+03 0.178E+03 0.712E+02 -.180E+03 -.737E+00 -.187E+00 0.850E+00 0.291E-02 0.323E-02 0.153E-02
-.241E+03 0.533E+02 0.510E+02 0.242E+03 -.537E+02 -.514E+02 -.102E+01 0.322E+00 0.456E+00 0.299E-02 0.445E-02 0.357E-02
-.188E+03 0.620E+02 -.698E+02 0.189E+03 -.627E+02 0.706E+02 -.861E+00 0.707E+00 -.781E+00 0.155E-03 0.341E-02 0.342E-02
0.209E+03 0.292E+03 -.129E+02 -.210E+03 -.294E+03 0.127E+02 0.120E+01 0.198E+01 0.204E+00 0.809E-03 -.208E-03 -.361E-02
-.271E+02 -.504E+02 -.217E+01 0.284E+02 0.520E+02 0.185E+01 -.116E+01 -.153E+01 0.370E+00 -.353E-02 0.204E-02 0.338E-02
-.285E+02 -.299E+03 -.241E+03 0.232E+02 0.331E+03 0.270E+03 0.526E+01 -.316E+02 -.289E+02 -.355E-03 0.517E-02 0.211E-03
0.472E+03 0.393E+01 0.173E+03 -.522E+03 0.723E+01 -.195E+03 0.506E+02 -.112E+02 0.220E+02 -.205E-02 -.614E-04 -.412E-02
-.155E+03 0.435E+03 -.197E+03 0.183E+03 -.478E+03 0.221E+03 -.279E+02 0.425E+02 -.240E+02 0.424E-02 -.468E-02 -.239E-02
0.334E+03 -.299E+03 0.256E+03 -.363E+03 0.339E+03 -.282E+03 0.285E+02 -.400E+02 0.266E+02 0.185E-02 -.161E-02 0.463E-03
-.383E+03 0.204E+03 -.277E+03 0.430E+03 -.217E+03 0.304E+03 -.470E+02 0.127E+02 -.274E+02 -.721E-02 0.430E-02 0.181E-01
-.679E+02 0.614E+02 -.463E+02 0.722E+02 -.643E+02 0.489E+02 -.436E+01 0.294E+01 -.266E+01 -.358E-04 -.279E-04 0.437E-03
0.818E+02 -.420E+02 0.460E+02 -.860E+02 0.450E+02 -.487E+02 0.431E+01 -.300E+01 0.267E+01 -.114E-03 -.979E-04 0.187E-03
0.803E+02 -.553E+02 0.595E+01 -.861E+02 0.559E+02 -.686E+01 0.586E+01 -.677E+00 0.938E+00 0.237E-04 0.225E-03 0.909E-03
0.525E+02 -.902E+02 0.614E+01 -.547E+02 0.955E+02 -.695E+01 0.223E+01 -.531E+01 0.791E+00 0.476E-03 0.621E-03 0.700E-03
-.895E+02 0.248E+02 -.319E+02 0.951E+02 -.254E+02 0.329E+02 -.565E+01 0.609E+00 -.105E+01 0.460E-03 0.464E-03 -.289E-03
-.743E+02 0.573E+02 -.132E+02 0.766E+02 -.625E+02 0.142E+02 -.242E+01 0.534E+01 -.106E+01 0.316E-03 -.119E-03 -.374E-03
0.591E+02 -.724E+02 0.163E+02 -.641E+02 0.754E+02 -.160E+02 0.494E+01 -.295E+01 -.291E+00 -.278E-03 -.121E-03 0.637E-03
0.803E+01 -.674E+02 0.679E+02 -.926E+01 0.713E+02 -.720E+02 0.124E+01 -.390E+01 0.406E+01 0.921E-04 0.199E-03 0.141E-03
-.875E+02 0.353E+02 0.106E+02 0.923E+02 -.382E+02 -.108E+02 -.487E+01 0.297E+01 0.190E+00 0.462E-03 0.555E-03 0.635E-03
-.611E+02 0.414E+02 -.525E+02 0.624E+02 -.450E+02 0.566E+02 -.134E+01 0.369E+01 -.418E+01 -.371E-04 0.420E-03 0.757E-03
0.742E+02 0.102E+03 -.615E+01 -.786E+02 -.108E+03 0.653E+01 0.438E+01 0.598E+01 -.385E+00 -.357E-03 -.430E-03 -.123E-03
-.631E+02 -.203E+02 0.691E+02 0.668E+02 0.212E+02 -.734E+02 -.368E+01 -.901E+00 0.432E+01 0.220E-03 0.432E-03 0.442E-03
-----------------------------------------------------------------------------------------------
-.440E+01 0.235E+02 0.200E+02 0.696E-12 -.320E-13 -.384E-12 0.442E+01 -.235E+02 -.200E+02 -.559E-02 0.450E-01 0.576E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27320 5.55700 0.24163 0.014849 -0.003183 -0.001306
20.45130 6.47099 0.38757 -0.002324 -0.016097 -0.000718
21.48753 5.75784 1.01611 -0.078541 -0.023011 -0.008025
21.01123 4.36283 1.27551 -0.015688 -0.011927 0.010097
22.71311 6.33979 1.32840 0.089442 0.003381 0.041290
22.83438 7.67916 0.96789 -0.067941 0.026309 -0.015516
21.81334 8.38437 0.32034 0.101833 -0.018820 0.025603
20.58519 7.80648 0.00994 -0.065217 0.027332 -0.033862
22.29334 9.77073 0.06214 -0.001077 0.014706 0.001123
23.97509 8.60322 1.19838 -0.053990 0.042385 -0.034516
24.43063 11.01843 0.61198 0.008705 -0.044257 0.008364
23.87601 12.29685 0.43320 -0.038546 0.027548 0.020660
24.70273 13.41706 0.41639 0.026683 0.009885 -0.015908
26.08178 13.28769 0.58027 0.018103 -0.028909 0.017060
26.63018 12.02459 0.80911 0.034634 0.007618 -0.041569
25.81696 10.89539 0.80522 0.066759 -0.069565 0.015873
27.77316 14.59682 39.51635 0.039334 0.035333 0.021018
27.48139 15.54517 38.53424 0.009425 0.031622 -0.054605
28.39165 15.76890 37.49880 -0.052824 -0.000519 0.049530
29.58642 15.04925 37.44025 -0.003989 -0.020110 -0.069598
29.87540 14.10937 38.43046 0.009696 -0.046870 0.064778
28.97716 13.88876 39.47973 0.068807 -0.039016 0.020858
19.69687 4.33727 0.78867 -0.083194 -0.108650 0.007657
23.60473 9.85178 0.61506 0.067345 0.032800 0.045943
26.85337 14.44484 0.56090 -0.006229 0.022108 0.002528
18.17055 5.78303 39.76675 0.059429 -0.016467 0.012281
21.60310 3.42907 1.79527 -0.007612 0.045648 -0.009235
21.68688 10.66196 39.48626 0.036193 -0.060554 0.029550
25.01378 8.34816 1.78931 -0.058233 -0.014718 -0.003301
23.52065 5.79372 1.82227 -0.064419 0.016078 -0.010602
19.78545 8.36230 39.51475 0.029752 -0.034773 0.019746
22.80839 12.42503 0.27673 -0.012025 -0.051871 0.025752
24.28063 14.40945 0.26615 -0.040301 0.058687 -0.023971
27.69653 11.91395 1.00133 -0.017147 -0.025816 -0.045833
26.26614 9.92030 0.98456 -0.061273 0.066234 -0.027336
26.54498 16.10329 38.58670 -0.004666 -0.029099 0.029015
28.15629 16.50729 36.73142 0.007395 0.032055 -0.032561
30.80917 13.54047 38.39591 -0.047801 0.062991 0.010552
29.22335 13.18221 0.27396 -0.006671 0.041789 -0.046710
19.09498 3.51553 0.84177 0.070671 0.061633 -0.011448
30.28535 15.21996 36.62010 0.030655 -0.001909 0.007339
-----------------------------------------------------------------------------------
total drift: 0.023419 -0.024600 0.067719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3752781703 eV
energy without entropy= -292.3870189478 energy(sigma->0) = -292.37919176
d Force = 0.1210227E-02[ 0.197E-03, 0.222E-02] d Energy = 0.1171697E-02 0.385E-04
d Force = 0.5312290E+01[ 0.537E+01, 0.526E+01] d Ewald = 0.5312297E+01-0.657E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3375519E-03 (-0.4933115E-01)
number of electron 139.9999980 magnetization
augmentation part 5.9250261 magnetization
free energy = -0.292375607072E+03 energy without entropy= -0.292387342301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6905892E-03 (-0.1018112E-02)
number of electron 139.9999980 magnetization
augmentation part 5.9247306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
1.0252
free energy = -0.292376297661E+03 energy without entropy= -0.292388024823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1332850E-04 (-0.2519920E-04)
number of electron 139.9999980 magnetization
augmentation part 5.9246364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
1.0083 2.0785
free energy = -0.292376284333E+03 energy without entropy= -0.292388014086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8565232E-04 (-0.1404556E-04)
number of electron 139.9999980 magnetization
augmentation part 5.9248892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
2.2520 0.9585 0.9585
free energy = -0.292376369985E+03 energy without entropy= -0.292388105196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7942566E-05 (-0.2872656E-05)
number of electron 139.9999980 magnetization
augmentation part 5.9248892 magnetization
free energy = -0.292376377927E+03 energy without entropy= -0.292388111741E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3676 2 -60.4669 3 -60.4621 4 -62.3645 5 -60.3491
6 -60.4595 7 -60.4683 8 -60.3569 9 -62.3747 10 -62.3729
11 -60.3978 12 -59.2271 13 -59.1345 14 -60.4972 15 -59.1750
16 -59.2146 17 -60.3998 18 -59.0027 19 -59.0271 20 -58.9361
21 -59.0565 22 -59.0652 23 -75.6054 24 -75.8720 25 -81.5308
26 -80.9647 27 -80.9616 28 -81.0391 29 -81.0498 30 -43.1931
31 -43.1969 32 -42.3402 33 -42.4326 34 -42.5578 35 -42.3170
36 -42.3337 37 -42.2760 38 -42.2795 39 -42.4805 40 -45.4308
41 -42.2269
E-fermi : -5.7223 XC(G=0): -0.1243 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4397 2.00000
2 -27.3518 2.00000
3 -26.9718 2.00000
4 -26.9509 2.00000
5 -26.8809 2.00000
6 -24.7611 2.00000
7 -24.5280 2.00000
8 -22.8657 2.00000
9 -21.7817 2.00000
10 -21.3929 2.00000
11 -20.6963 2.00000
12 -20.1356 2.00000
13 -19.2644 2.00000
14 -18.9590 2.00000
15 -18.7000 2.00000
16 -18.5121 2.00000
17 -17.6720 2.00000
18 -17.6066 2.00000
19 -16.8330 2.00000
20 -16.1019 2.00000
21 -15.9625 2.00000
22 -15.3678 2.00000
23 -15.2679 2.00000
24 -15.0911 2.00000
25 -14.9692 2.00000
26 -14.4112 2.00000
27 -13.7780 2.00000
28 -13.6611 2.00000
29 -13.2763 2.00000
30 -12.9080 2.00000
31 -12.5239 2.00000
32 -12.3962 2.00000
33 -12.2077 2.00000
34 -11.9633 2.00000
35 -11.9129 2.00000
36 -11.8521 2.00000
37 -11.8122 2.00000
38 -11.5097 2.00000
39 -11.4034 2.00000
40 -11.2162 2.00000
41 -11.1773 2.00000
42 -11.0475 2.00000
43 -10.9703 2.00000
44 -10.8120 2.00000
45 -10.6943 2.00000
46 -10.5624 2.00000
47 -10.4698 2.00000
48 -10.3773 2.00000
49 -10.3544 2.00000
50 -10.1845 2.00000
51 -10.1025 2.00000
52 -9.8689 2.00000
53 -9.4702 2.00000
54 -9.1449 2.00000
55 -8.9943 2.00000
56 -8.8452 2.00000
57 -8.5450 2.00000
58 -8.0455 2.00000
59 -7.8596 2.00000
60 -7.7773 2.00000
61 -7.6135 2.00000
62 -7.4056 2.00000
63 -7.2587 2.00000
64 -7.1239 2.00000
65 -6.7705 2.00000
66 -6.7200 2.00000
67 -6.6554 2.00000
68 -6.5429 2.00000
69 -6.3041 2.00031
70 -5.8906 1.99969
71 -4.2930 -0.00000
72 -3.2612 -0.00000
73 -2.9736 -0.00000
74 -1.7160 -0.00000
75 -1.5469 -0.00000
76 -1.3469 -0.00000
77 -1.3039 -0.00000
78 -0.8069 -0.00000
79 -0.5941 -0.00000
80 -0.4478 -0.00000
81 -0.2434 0.00000
82 -0.1796 0.00000
83 -0.1577 0.00000
84 -0.1164 0.00000
85 -0.0503 0.00000
86 -0.0398 0.00000
87 0.0097 0.00000
88 0.0442 0.00000
89 0.0741 0.00000
90 0.0926 0.00000
91 0.1010 0.00000
92 0.1117 0.00000
93 0.1178 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.573 -0.006 -0.003 8.952 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.020
-0.000 -0.000 -0.003 8.952 0.009 0.004 -19.676 -0.013
0.009 0.011 -0.010 0.009 8.963 0.020 -0.013 -19.688
total augmentation occupancy for first ion, spin component: 1
8.984 -4.277 -0.073 -0.181 -0.559 -0.012 -0.042 -0.126
-4.277 2.190 0.098 0.104 0.369 0.009 0.026 0.080
-0.073 0.098 1.591 -0.150 0.005 0.148 -0.027 -0.011
-0.181 0.104 -0.150 1.269 0.288 -0.027 0.101 0.049
-0.559 0.369 0.005 0.288 1.905 -0.011 0.048 0.197
-0.012 0.009 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.048 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10268.61868 11787.92692 125.81802 4831.72332 -3512.92082 780.92506
Hartree 11177.54236 12815.89426 3123.28967 4653.40987 -2635.50851 323.71942
E(xc) -555.12576 -556.16015 -564.40005 -0.40065 -4.07892 2.44429
Local -22944.67330-26143.68122 -4901.29900 -9519.54177 6073.07158 -1060.36354
n-local -261.15165 -259.44430 -246.87318 3.66443 6.59426 -7.91684
augment 27.58346 29.47282 27.15687 1.71070 0.49474 0.16140
Kinetic 2278.74593 2317.72999 2427.23093 29.81496 71.98917 -39.11703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0604203 -6.8618157 -7.6768864 0.3808636 -0.3585027 -0.1472305
in kB -0.1767507 -0.1717788 -0.1921833 0.0095345 -0.0089748 -0.0036858
external PRESSURE = -0.1802376 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.429E+02 0.303E+02 -.109E+03 -.394E+02 -.305E+02 -.252E+01 -.357E+01 0.225E+00 0.124E-03 0.927E-04 -.110E-02
0.121E+03 -.128E+01 0.504E+02 -.121E+03 0.224E+01 -.508E+02 0.307E+00 -.963E+00 0.424E+00 -.663E-03 0.347E-03 0.122E-03
-.427E+02 0.112E+03 -.485E+02 0.437E+02 -.112E+03 0.488E+02 -.106E+01 -.363E-01 -.355E+00 0.216E-03 0.107E-03 0.205E-02
0.417E+01 0.118E+03 -.349E+02 -.164E+01 -.115E+03 0.348E+02 -.258E+01 -.354E+01 0.143E+00 0.746E-03 -.338E-03 -.261E-03
-.143E+03 0.164E+03 -.108E+03 0.145E+03 -.166E+03 0.109E+03 -.234E+01 0.170E+01 -.151E+01 0.277E-03 0.675E-03 0.410E-02
-.521E+02 0.100E+03 -.519E+02 0.523E+02 -.101E+03 0.523E+02 -.309E+00 0.113E+01 -.372E+00 -.744E-03 0.133E-02 0.447E-02
0.115E+03 -.169E+02 0.527E+02 -.116E+03 0.168E+02 -.531E+02 0.119E+01 0.953E-01 0.406E+00 -.343E-03 0.750E-03 0.245E-02
0.205E+03 -.766E+02 0.108E+03 -.208E+03 0.782E+02 -.110E+03 0.240E+01 -.159E+01 0.149E+01 -.101E-02 0.741E-03 0.216E-03
0.970E+02 -.869E+01 0.439E+02 -.990E+02 0.488E+01 -.436E+02 0.209E+01 0.381E+01 -.268E+00 -.121E-04 0.112E-02 0.177E-02
-.360E+02 0.838E+02 -.492E+02 0.331E+02 -.870E+02 0.489E+02 0.289E+01 0.324E+01 0.250E+00 -.162E-02 0.161E-02 0.452E-02
-.195E+02 -.471E+02 -.966E+01 0.234E+02 0.525E+02 0.956E+01 -.384E+01 -.545E+01 0.121E+00 -.442E-03 0.374E-03 0.185E-02
0.161E+03 -.151E+03 0.257E+01 -.163E+03 0.152E+03 -.265E+01 0.243E+01 -.112E+01 0.956E-01 -.102E-02 0.904E-03 0.436E-02
0.134E+03 -.211E+03 -.118E+01 -.134E+03 0.212E+03 0.761E+00 0.767E+00 -.143E+01 0.410E+00 -.872E-03 0.651E-04 0.251E-02
-.195E+01 -.568E+02 -.575E+02 -.183E+01 0.513E+02 0.572E+02 0.380E+01 0.549E+01 0.354E+00 -.220E-02 -.317E-02 -.139E-02
-.198E+03 0.507E+02 -.765E+02 0.200E+03 -.511E+02 0.771E+02 -.137E+01 0.343E+00 -.610E+00 0.476E-03 -.847E-03 -.351E-02
-.171E+03 0.962E+02 -.391E+02 0.172E+03 -.982E+02 0.393E+02 -.176E+01 0.202E+01 -.269E+00 0.805E-03 -.628E-03 -.190E-02
-.769E+02 -.964E+02 0.104E+02 0.812E+02 0.971E+02 -.158E+02 -.428E+01 -.663E+00 0.543E+01 0.244E-02 0.922E-03 -.296E-02
0.793E+02 -.201E+03 0.836E+02 -.805E+02 0.202E+03 -.840E+02 0.121E+01 -.889E+00 0.371E+00 0.721E-03 0.380E-04 -.170E-02
-.178E+02 -.183E+03 0.182E+03 0.179E+02 0.184E+03 -.183E+03 -.155E+00 -.682E+00 0.900E+00 0.646E-03 0.126E-02 0.800E-03
-.178E+03 -.710E+02 0.179E+03 0.178E+03 0.712E+02 -.180E+03 -.738E+00 -.186E+00 0.861E+00 0.164E-02 0.369E-02 0.201E-02
-.241E+03 0.530E+02 0.509E+02 0.242E+03 -.534E+02 -.513E+02 -.102E+01 0.322E+00 0.448E+00 0.281E-02 0.462E-02 0.301E-02
-.188E+03 0.620E+02 -.698E+02 0.189E+03 -.627E+02 0.706E+02 -.861E+00 0.713E+00 -.780E+00 0.215E-02 0.306E-02 0.119E-02
0.209E+03 0.292E+03 -.127E+02 -.210E+03 -.294E+03 0.125E+02 0.120E+01 0.197E+01 0.224E+00 0.391E-03 -.212E-02 -.262E-02
-.271E+02 -.505E+02 -.231E+01 0.283E+02 0.520E+02 0.199E+01 -.115E+01 -.154E+01 0.355E+00 -.104E-02 0.121E-02 0.468E-02
-.283E+02 -.299E+03 -.240E+03 0.230E+02 0.330E+03 0.269E+03 0.532E+01 -.315E+02 -.289E+02 -.115E-02 -.641E-03 -.583E-02
0.472E+03 0.398E+01 0.173E+03 -.522E+03 0.715E+01 -.195E+03 0.506E+02 -.111E+02 0.220E+02 0.378E-03 -.555E-03 -.307E-02
-.155E+03 0.435E+03 -.196E+03 0.183E+03 -.478E+03 0.220E+03 -.279E+02 0.426E+02 -.240E+02 0.154E-02 -.603E-03 -.392E-02
0.334E+03 -.299E+03 0.256E+03 -.362E+03 0.339E+03 -.283E+03 0.285E+02 -.400E+02 0.267E+02 0.434E-03 -.229E-04 -.630E-03
-.383E+03 0.204E+03 -.278E+03 0.430E+03 -.216E+03 0.305E+03 -.469E+02 0.126E+02 -.275E+02 -.969E-02 0.537E-02 0.152E-01
-.679E+02 0.613E+02 -.463E+02 0.722E+02 -.643E+02 0.490E+02 -.436E+01 0.294E+01 -.267E+01 -.104E-03 0.180E-03 0.306E-03
0.817E+02 -.420E+02 0.461E+02 -.860E+02 0.450E+02 -.487E+02 0.431E+01 -.300E+01 0.268E+01 -.273E-03 0.259E-03 0.711E-05
0.803E+02 -.553E+02 0.578E+01 -.862E+02 0.559E+02 -.668E+01 0.587E+01 -.680E+00 0.930E+00 -.232E-04 0.133E-03 0.677E-03
0.525E+02 -.901E+02 0.602E+01 -.547E+02 0.955E+02 -.682E+01 0.223E+01 -.530E+01 0.783E+00 -.169E-03 0.179E-03 0.408E-03
-.895E+02 0.248E+02 -.317E+02 0.951E+02 -.255E+02 0.327E+02 -.565E+01 0.613E+00 -.105E+01 0.831E-04 -.327E-04 -.336E-03
-.743E+02 0.574E+02 -.131E+02 0.766E+02 -.626E+02 0.141E+02 -.242E+01 0.535E+01 -.106E+01 0.120E-03 0.217E-03 -.366E-03
0.592E+02 -.724E+02 0.164E+02 -.641E+02 0.753E+02 -.160E+02 0.494E+01 -.294E+01 -.290E+00 0.159E-03 -.240E-04 -.408E-04
0.804E+01 -.674E+02 0.679E+02 -.928E+01 0.713E+02 -.720E+02 0.124E+01 -.390E+01 0.405E+01 0.228E-03 -.208E-03 0.531E-03
-.876E+02 0.352E+02 0.106E+02 0.924E+02 -.381E+02 -.107E+02 -.488E+01 0.296E+01 0.185E+00 0.222E-03 0.586E-03 0.574E-03
-.611E+02 0.414E+02 -.526E+02 0.624E+02 -.450E+02 0.567E+02 -.134E+01 0.368E+01 -.418E+01 0.308E-03 0.163E-03 0.445E-03
0.742E+02 0.102E+03 -.610E+01 -.785E+02 -.108E+03 0.648E+01 0.438E+01 0.598E+01 -.383E+00 0.270E-03 0.324E-03 -.134E-03
-.631E+02 -.203E+02 0.691E+02 0.668E+02 0.213E+02 -.734E+02 -.368E+01 -.906E+00 0.433E+01 -.889E-05 0.366E-03 0.689E-03
-----------------------------------------------------------------------------------------------
-.443E+01 0.235E+02 0.200E+02 0.114E-12 -.401E-12 -.369E-12 0.445E+01 -.236E+02 -.200E+02 -.421E-02 0.215E-01 0.292E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27316 5.55666 0.24108 0.013983 -0.037676 0.005111
20.45121 6.47002 0.38774 -0.009885 0.002168 -0.004784
21.48707 5.75724 1.01700 -0.061073 -0.030289 -0.005247
21.01143 4.36162 1.27515 -0.040344 -0.009156 0.002641
22.71268 6.33919 1.33029 0.064573 0.023064 0.032609
22.83345 7.67901 0.97012 -0.069237 0.009057 -0.019934
21.81304 8.38345 0.32115 0.078977 -0.009499 0.018346
20.58455 7.80564 0.00994 -0.035793 0.021904 -0.024570
22.29312 9.77005 0.06253 0.009765 0.003541 0.009829
23.97352 8.60337 1.20087 -0.037618 0.049918 -0.022571
24.43011 11.01794 0.61269 0.016003 -0.039698 0.014811
23.87555 12.29670 0.43567 -0.033542 0.021488 0.014121
24.70274 13.41655 0.41727 0.015829 0.024957 -0.012247
26.08198 13.28700 0.57921 0.021813 -0.032875 0.007160
26.63053 12.02373 0.80664 0.033288 -0.002841 -0.032349
25.81678 10.89458 0.80446 0.056238 -0.045646 0.006882
27.77377 14.59708 39.51485 0.036312 0.030305 0.009026
27.48121 15.54503 38.53238 0.009510 0.030580 -0.042230
28.39172 15.77008 37.49780 -0.041636 -0.005665 0.039167
29.58724 15.05129 37.43932 -0.011595 -0.024375 -0.050035
29.87716 14.11209 38.43042 0.000961 -0.034249 0.047502
28.97851 13.89021 39.47887 0.065213 -0.030586 0.018868
19.69669 4.33595 0.78754 -0.060660 -0.086594 0.010525
23.60396 9.85155 0.61652 0.064560 0.026735 0.042555
26.85329 14.44398 0.55797 -0.010390 0.029592 0.021578
18.17047 5.78219 39.76615 0.060216 -0.008300 0.011556
21.60317 3.42754 1.79435 -0.004215 0.046755 -0.008251
21.68783 10.66116 39.48582 0.022397 -0.050752 0.020144
25.01141 8.34959 1.79392 -0.059238 -0.019500 -0.007558
23.51976 5.79389 1.82480 -0.054840 0.007461 -0.005467
19.78545 8.36125 39.51398 0.024741 -0.032165 0.017354
22.80786 12.42528 0.28066 -0.015448 -0.050973 0.025892
24.28051 14.40955 0.26825 -0.034524 0.045457 -0.023195
27.69714 11.91235 0.99775 -0.020392 -0.023258 -0.048550
26.26560 9.91977 0.98302 -0.052596 0.050271 -0.024175
26.54429 16.10225 38.58470 -0.005259 -0.028915 0.028842
28.15621 16.50879 36.73069 0.007445 0.029949 -0.032813
30.81185 13.54515 38.39690 -0.041535 0.057449 0.008594
29.22512 13.18453 0.27332 -0.004667 0.034406 -0.039252
19.09507 3.51414 0.84037 0.066750 0.059185 -0.012430
30.28614 15.22291 36.61963 0.035912 -0.001234 0.002545
-----------------------------------------------------------------------------------
total drift: 0.018621 -0.034256 0.073788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3763779274 eV
energy without entropy= -292.3881117413 energy(sigma->0) = -292.38028920
d Force = 0.1086347E-02[ 0.961E-03, 0.121E-02] d Energy = 0.1099757E-02-0.134E-04
d Force = 0.1993768E+01[ 0.200E+01, 0.198E+01] d Ewald = 0.1993769E+01-0.260E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001100 1 .order -0.001086 -0.001212 -0.000961
(g-gl).g = 0.965E-02 g.g = 0.928E-02 gl.gl = 0.589E-02
g(Force) = 0.928E-02 g(Stress)= 0.000E+00 ortho = 0.395E-03
gamma = 1.63806
trial = 0.12209
opt step = 0.48837 (harmonic = 0.58821) maximal distance =0.01869368
next E = -292.378198 (d E = -0.00292)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.4691929E-02 (-0.4439886E+00)
number of electron 140.0000005 magnetization
augmentation part 5.9261011 magnetization
free energy = -0.292371678056E+03 energy without entropy= -0.292383392312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6391363E-02 (-0.9162766E-02)
number of electron 140.0000005 magnetization
augmentation part 5.9253375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
1.0095
free energy = -0.292378069419E+03 energy without entropy= -0.292389763201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2880162E-03 (-0.2280861E-03)
number of electron 140.0000005 magnetization
augmentation part 5.9248302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
1.0144 2.0538
free energy = -0.292377781403E+03 energy without entropy= -0.292389481953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5986675E-03 (-0.1314100E-03)
number of electron 140.0000005 magnetization
augmentation part 5.9256407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.2418 0.9558 0.9558
free energy = -0.292378380070E+03 energy without entropy= -0.292390094787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3859283E-04 (-0.2716144E-04)
number of electron 140.0000005 magnetization
augmentation part 5.9253731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.3608 0.8208 1.2325 1.2325
free energy = -0.292378418663E+03 energy without entropy= -0.292390129573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.1122771E-04 (-0.8994238E-05)
number of electron 140.0000005 magnetization
augmentation part 5.9250357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.3039 1.2015 1.2015 0.8963 0.8963
free energy = -0.292378429891E+03 energy without entropy= -0.292390137569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3098706E-05 (-0.1047202E-05)
number of electron 140.0000005 magnetization
augmentation part 5.9250357 magnetization
free energy = -0.292378432990E+03 energy without entropy= -0.292390142137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3654 2 -60.4708 3 -60.4665 4 -62.3630 5 -60.3533
6 -60.4629 7 -60.4712 8 -60.3606 9 -62.3728 10 -62.3693
11 -60.3966 12 -59.2294 13 -59.1360 14 -60.5024 15 -59.1772
16 -59.2165 17 -60.4027 18 -59.0017 19 -59.0274 20 -58.9367
21 -59.0569 22 -59.0643 23 -75.5900 24 -75.8679 25 -81.5367
26 -80.9654 27 -80.9642 28 -81.0402 29 -81.0426 30 -43.2092
31 -43.2091 32 -42.3459 33 -42.4215 34 -42.5554 35 -42.3332
36 -42.3340 37 -42.2746 38 -42.2859 39 -42.4884 40 -45.4246
41 -42.2327
E-fermi : -5.7150 XC(G=0): -0.1259 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4418 2.00000
2 -27.3466 2.00000
3 -26.9728 2.00000
4 -26.9642 2.00000
5 -26.8822 2.00000
6 -24.7585 2.00000
7 -24.5101 2.00000
8 -22.8626 2.00000
9 -21.7811 2.00000
10 -21.3913 2.00000
11 -20.6975 2.00000
12 -20.1353 2.00000
13 -19.2677 2.00000
14 -18.9574 2.00000
15 -18.7039 2.00000
16 -18.5105 2.00000
17 -17.6685 2.00000
18 -17.6060 2.00000
19 -16.8223 2.00000
20 -16.1079 2.00000
21 -15.9547 2.00000
22 -15.3650 2.00000
23 -15.2715 2.00000
24 -15.0936 2.00000
25 -14.9711 2.00000
26 -14.4090 2.00000
27 -13.7773 2.00000
28 -13.6685 2.00000
29 -13.2739 2.00000
30 -12.9119 2.00000
31 -12.5237 2.00000
32 -12.3978 2.00000
33 -12.2007 2.00000
34 -11.9647 2.00000
35 -11.9206 2.00000
36 -11.8526 2.00000
37 -11.8063 2.00000
38 -11.5065 2.00000
39 -11.4051 2.00000
40 -11.2149 2.00000
41 -11.1783 2.00000
42 -11.0453 2.00000
43 -10.9732 2.00000
44 -10.8114 2.00000
45 -10.6915 2.00000
46 -10.5638 2.00000
47 -10.4689 2.00000
48 -10.3801 2.00000
49 -10.3556 2.00000
50 -10.1831 2.00000
51 -10.0994 2.00000
52 -9.8810 2.00000
53 -9.4698 2.00000
54 -9.1438 2.00000
55 -8.9981 2.00000
56 -8.8436 2.00000
57 -8.5446 2.00000
58 -8.0417 2.00000
59 -7.8596 2.00000
60 -7.7760 2.00000
61 -7.6090 2.00000
62 -7.4107 2.00000
63 -7.2620 2.00000
64 -7.1257 2.00000
65 -6.7693 2.00000
66 -6.7188 2.00000
67 -6.6551 2.00000
68 -6.5460 2.00000
69 -6.3047 2.00025
70 -5.8833 1.99975
71 -4.2919 -0.00000
72 -3.2672 -0.00000
73 -2.9717 -0.00000
74 -1.7154 -0.00000
75 -1.5475 -0.00000
76 -1.3476 -0.00000
77 -1.3097 -0.00000
78 -0.8058 -0.00000
79 -0.5925 -0.00000
80 -0.4442 -0.00000
81 -0.2439 0.00000
82 -0.1837 0.00000
83 -0.1592 0.00000
84 -0.1127 0.00000
85 -0.0521 0.00000
86 -0.0414 0.00000
87 0.0083 0.00000
88 0.0435 0.00000
89 0.0730 0.00000
90 0.0928 0.00000
91 0.0999 0.00000
92 0.1102 0.00000
93 0.1167 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.010 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.010 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.000 -0.003 8.951 0.009 0.004 -19.675 -0.013
0.009 0.011 -0.010 0.009 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.978 -4.273 -0.069 -0.183 -0.560 -0.012 -0.042 -0.126
-4.273 2.188 0.096 0.106 0.370 0.009 0.026 0.080
-0.069 0.096 1.589 -0.148 0.006 0.148 -0.027 -0.011
-0.183 0.106 -0.148 1.268 0.288 -0.027 0.101 0.049
-0.560 0.370 0.006 0.288 1.906 -0.011 0.049 0.198
-0.012 0.009 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10261.27675 11781.92814 133.06359 4837.59015 -3517.02158 782.53668
Hartree 11170.65418 12811.61008 3128.35668 4657.09528 -2638.71925 325.28291
E(xc) -555.11862 -556.16094 -564.38284 -0.38965 -4.08284 2.44502
Local -22930.43415-26133.57435 -4913.44224 -9528.82642 6080.22476 -1063.66036
n-local -261.13160 -259.44754 -246.93216 3.65348 6.58110 -7.93835
augment 27.58739 29.47859 27.16457 1.69970 0.50452 0.16892
Kinetic 2278.59838 2317.72955 2427.14310 29.45257 72.16596 -39.05517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1678106 -7.0366138 -7.6294399 0.2750992 -0.3473176 -0.2203556
in kB -0.1794391 -0.1761547 -0.1909956 0.0068868 -0.0086948 -0.0055164
external PRESSURE = -0.1821965 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.429E+02 0.301E+02 -.109E+03 -.394E+02 -.303E+02 -.254E+01 -.361E+01 0.213E+00 0.306E-03 0.242E-02 -.106E-02
0.120E+03 -.119E+01 0.504E+02 -.121E+03 0.219E+01 -.509E+02 0.276E+00 -.949E+00 0.426E+00 0.223E-04 0.142E-02 -.153E-03
-.425E+02 0.111E+03 -.490E+02 0.435E+02 -.111E+03 0.494E+02 -.103E+01 -.496E-01 -.371E+00 -.301E-03 0.122E-02 0.564E-03
0.431E+01 0.118E+03 -.347E+02 -.185E+01 -.115E+03 0.346E+02 -.257E+01 -.355E+01 0.136E+00 0.124E-02 0.204E-02 -.101E-03
-.143E+03 0.164E+03 -.108E+03 0.145E+03 -.166E+03 0.109E+03 -.238E+01 0.173E+01 -.151E+01 -.306E-03 0.882E-04 0.164E-02
-.517E+02 0.100E+03 -.529E+02 0.519E+02 -.101E+03 0.533E+02 -.298E+00 0.112E+01 -.404E+00 -.114E-02 0.678E-03 0.925E-03
0.115E+03 -.167E+02 0.530E+02 -.116E+03 0.166E+02 -.534E+02 0.116E+01 0.121E+00 0.415E+00 -.125E-02 0.819E-03 0.502E-03
0.205E+03 -.768E+02 0.108E+03 -.208E+03 0.784E+02 -.110E+03 0.245E+01 -.160E+01 0.150E+01 -.863E-03 0.726E-03 -.580E-04
0.972E+02 -.809E+01 0.439E+02 -.993E+02 0.423E+01 -.436E+02 0.209E+01 0.382E+01 -.266E+00 -.222E-02 0.227E-02 -.148E-03
-.361E+02 0.840E+02 -.493E+02 0.333E+02 -.872E+02 0.491E+02 0.288E+01 0.326E+01 0.275E+00 -.116E-02 0.315E-03 -.129E-03
-.198E+02 -.472E+02 -.947E+01 0.237E+02 0.526E+02 0.934E+01 -.384E+01 -.544E+01 0.170E+00 -.380E-03 0.920E-03 0.579E-03
0.161E+03 -.151E+03 0.103E+01 -.163E+03 0.152E+03 -.107E+01 0.242E+01 -.112E+01 0.458E-01 -.116E-02 0.112E-02 0.271E-02
0.134E+03 -.211E+03 -.158E+01 -.134E+03 0.212E+03 0.114E+01 0.755E+00 -.141E+01 0.442E+00 0.409E-03 0.206E-02 0.217E-02
-.223E+01 -.565E+02 -.576E+02 -.156E+01 0.509E+02 0.572E+02 0.383E+01 0.550E+01 0.297E+00 0.289E-02 0.567E-02 0.243E-03
-.199E+03 0.511E+02 -.749E+02 0.200E+03 -.514E+02 0.755E+02 -.138E+01 0.333E+00 -.569E+00 0.129E-02 0.149E-02 -.180E-02
-.171E+03 0.962E+02 -.385E+02 0.173E+03 -.982E+02 0.388E+02 -.176E+01 0.203E+01 -.293E+00 0.512E-03 -.280E-03 -.155E-02
-.771E+02 -.963E+02 0.105E+02 0.815E+02 0.970E+02 -.160E+02 -.432E+01 -.701E+00 0.541E+01 -.314E-02 -.373E-03 0.580E-02
0.798E+02 -.200E+03 0.839E+02 -.811E+02 0.201E+03 -.843E+02 0.122E+01 -.870E+00 0.390E+00 -.127E-02 -.349E-03 0.197E-02
-.178E+02 -.183E+03 0.182E+03 0.179E+02 0.183E+03 -.183E+03 -.150E+00 -.693E+00 0.876E+00 -.136E-04 0.130E-02 0.717E-03
-.177E+03 -.710E+02 0.179E+03 0.178E+03 0.711E+02 -.180E+03 -.741E+00 -.173E+00 0.893E+00 0.202E-02 0.168E-02 0.136E-02
-.241E+03 0.522E+02 0.505E+02 0.242E+03 -.525E+02 -.509E+02 -.104E+01 0.324E+00 0.422E+00 0.185E-02 0.184E-02 0.344E-02
-.188E+03 0.619E+02 -.700E+02 0.189E+03 -.626E+02 0.708E+02 -.860E+00 0.737E+00 -.772E+00 0.352E-03 0.149E-02 0.288E-02
0.208E+03 0.292E+03 -.119E+02 -.210E+03 -.294E+03 0.116E+02 0.120E+01 0.195E+01 0.282E+00 0.300E-03 0.246E-03 -.197E-02
-.271E+02 -.507E+02 -.270E+01 0.283E+02 0.522E+02 0.243E+01 -.114E+01 -.157E+01 0.315E+00 -.181E-02 0.174E-02 0.993E-03
-.278E+02 -.298E+03 -.239E+03 0.222E+02 0.329E+03 0.267E+03 0.549E+01 -.315E+02 -.287E+02 -.922E-03 0.288E-02 0.120E-02
0.472E+03 0.413E+01 0.173E+03 -.522E+03 0.691E+01 -.195E+03 0.506E+02 -.110E+02 0.220E+02 0.449E-03 0.182E-02 -.177E-02
-.155E+03 0.435E+03 -.196E+03 0.183E+03 -.478E+03 0.219E+03 -.279E+02 0.426E+02 -.239E+02 0.203E-02 0.277E-03 -.507E-03
0.333E+03 -.299E+03 0.257E+03 -.362E+03 0.339E+03 -.284E+03 0.283E+02 -.401E+02 0.268E+02 -.133E-02 0.366E-03 0.809E-03
-.382E+03 0.202E+03 -.281E+03 0.429E+03 -.215E+03 0.308E+03 -.468E+02 0.124E+02 -.278E+02 -.189E-02 0.883E-03 0.319E-02
-.679E+02 0.613E+02 -.466E+02 0.722E+02 -.642E+02 0.493E+02 -.438E+01 0.294E+01 -.269E+01 0.953E-04 -.366E-04 0.101E-03
0.816E+02 -.420E+02 0.463E+02 -.859E+02 0.450E+02 -.490E+02 0.431E+01 -.301E+01 0.270E+01 -.109E-03 0.298E-03 0.674E-04
0.804E+02 -.553E+02 0.525E+01 -.863E+02 0.559E+02 -.613E+01 0.587E+01 -.687E+00 0.908E+00 -.393E-03 0.160E-03 0.396E-03
0.524E+02 -.901E+02 0.567E+01 -.546E+02 0.954E+02 -.645E+01 0.222E+01 -.529E+01 0.759E+00 0.152E-03 0.390E-03 0.459E-03
-.895E+02 0.250E+02 -.312E+02 0.951E+02 -.256E+02 0.322E+02 -.565E+01 0.626E+00 -.103E+01 0.214E-03 0.415E-03 -.134E-03
-.742E+02 0.576E+02 -.127E+02 0.766E+02 -.630E+02 0.138E+02 -.243E+01 0.537E+01 -.105E+01 0.238E-03 -.206E-05 -.435E-03
0.594E+02 -.722E+02 0.165E+02 -.643E+02 0.750E+02 -.161E+02 0.495E+01 -.293E+01 -.288E+00 -.226E-03 -.315E-04 0.577E-03
0.809E+01 -.674E+02 0.678E+02 -.933E+01 0.713E+02 -.719E+02 0.124E+01 -.390E+01 0.405E+01 0.179E-04 0.240E-03 0.111E-03
-.878E+02 0.348E+02 0.103E+02 0.927E+02 -.377E+02 -.105E+02 -.491E+01 0.294E+01 0.169E+00 0.256E-03 0.231E-03 0.614E-03
-.611E+02 0.412E+02 -.527E+02 0.624E+02 -.449E+02 0.569E+02 -.135E+01 0.368E+01 -.420E+01 -.565E-04 0.290E-03 0.491E-03
0.742E+02 0.102E+03 -.596E+01 -.785E+02 -.108E+03 0.632E+01 0.438E+01 0.599E+01 -.378E+00 -.582E-04 0.763E-04 -.491E-04
-.631E+02 -.205E+02 0.690E+02 0.669E+02 0.214E+02 -.734E+02 -.369E+01 -.923E+00 0.433E+01 0.298E-03 0.250E-03 0.294E-03
-----------------------------------------------------------------------------------------------
-.453E+01 0.236E+02 0.200E+02 -.298E-12 -.178E-13 -.995E-13 0.455E+01 -.236E+02 -.199E+02 -.507E-02 0.391E-01 0.249E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27303 5.55562 0.23940 0.011249 -0.141576 0.024469
20.45096 6.46711 0.38825 -0.033718 0.049655 -0.015866
21.48568 5.75543 1.01966 -0.010377 -0.054252 0.005733
21.01202 4.35798 1.27408 -0.111177 -0.001828 -0.017970
22.71141 6.33738 1.33595 -0.008184 0.079241 0.005525
22.83068 7.67858 0.97683 -0.066763 -0.043301 -0.030834
21.81215 8.38068 0.32357 0.012055 0.020098 -0.003760
20.58264 7.80310 0.00994 0.055385 0.006386 0.006310
22.29245 9.76800 0.06367 0.040573 -0.034824 0.035477
23.96883 8.60380 1.20832 0.005567 0.075405 0.017224
24.42854 11.01645 0.61479 0.037873 -0.026777 0.038862
23.87418 12.29627 0.44308 -0.014715 0.007915 -0.001301
24.70278 13.41502 0.41991 -0.013744 0.066595 0.000397
26.08258 13.28492 0.57605 0.031955 -0.049623 -0.027792
26.63158 12.02114 0.79924 0.026783 -0.038283 -0.010661
25.81624 10.89214 0.80220 0.026020 0.025086 -0.022286
27.77558 14.59788 39.51035 0.030824 0.013227 -0.034534
27.48069 15.54461 38.52679 0.009759 0.027063 -0.009350
28.39191 15.77363 37.49478 -0.008838 -0.017369 0.005732
29.58973 15.05738 37.43655 -0.031131 -0.028699 0.009336
29.88245 14.12026 38.43029 -0.016431 0.005665 -0.001532
28.98253 13.89456 39.47632 0.050803 0.000994 0.015614
19.69617 4.33198 0.78414 0.006624 -0.022655 0.020269
23.60165 9.85085 0.62091 0.055744 0.006382 0.036546
26.85304 14.44137 0.54919 -0.024976 0.058731 0.073555
18.17021 5.77965 39.76438 0.062342 0.015588 0.007988
21.60338 3.42297 1.79158 0.004207 0.053354 -0.006256
21.69069 10.65875 39.48451 -0.022331 -0.017775 -0.010630
25.00431 8.35387 1.80774 -0.073225 -0.031142 -0.021413
23.51708 5.79441 1.83239 -0.026680 -0.018830 0.010416
19.78544 8.35810 39.51164 0.009409 -0.024897 0.010236
22.80627 12.42603 0.29245 -0.025231 -0.049121 0.027069
24.28013 14.40985 0.27455 -0.016951 0.004580 -0.020509
27.69897 11.90757 0.98700 -0.031336 -0.015792 -0.057179
26.26396 9.91816 0.97838 -0.026866 0.002051 -0.014904
26.54219 16.09914 38.57871 -0.006564 -0.029998 0.028329
28.15599 16.51331 36.72851 0.007545 0.022642 -0.032868
30.81991 13.55917 38.39987 -0.023540 0.040798 0.003507
29.23045 13.19148 0.27142 0.000754 0.012200 -0.016428
19.09533 3.50995 0.83616 0.055878 0.052293 -0.015529
30.28851 15.23177 36.61822 0.051426 0.000794 -0.010991
-----------------------------------------------------------------------------------
total drift: 0.014653 -0.031496 0.081620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3784329896 eV
energy without entropy= -292.3901421375 energy(sigma->0) = -292.38233604
d Force = 0.2020941E-02[ 0.116E-02, 0.288E-02] d Energy = 0.2055062E-02-0.341E-04
d Force = 0.6095007E+01[ 0.618E+01, 0.601E+01] d Ewald = 0.6095017E+01-0.967E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2853648E-01 (-0.1775175E+01)
number of electron 140.0000045 magnetization
augmentation part 5.9276455 magnetization
free energy = -0.292349893413E+03 energy without entropy= -0.292361574764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2641613E-01 (-0.3682917E-01)
number of electron 140.0000045 magnetization
augmentation part 5.9271012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0002
1.0002
free energy = -0.292376309540E+03 energy without entropy= -0.292387962995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1430063E-02 (-0.9377938E-03)
number of electron 140.0000045 magnetization
augmentation part 5.9251042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
1.0273 1.9999
free energy = -0.292374879477E+03 energy without entropy= -0.292386540350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1886617E-02 (-0.4972040E-03)
number of electron 140.0000045 magnetization
augmentation part 5.9266998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
2.2300 0.9673 0.9673
free energy = -0.292376766093E+03 energy without entropy= -0.292388446100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1802704E-03 (-0.1036360E-03)
number of electron 140.0000045 magnetization
augmentation part 5.9261641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
2.3543 0.8296 1.2342 1.2342
free energy = -0.292376946364E+03 energy without entropy= -0.292388621474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3302899E-04 (-0.3089743E-04)
number of electron 140.0000045 magnetization
augmentation part 5.9255010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
2.3046 1.2158 1.2158 0.9085 0.9085
free energy = -0.292376979393E+03 energy without entropy= -0.292388650087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7910088E-05 (-0.4245287E-05)
number of electron 140.0000045 magnetization
augmentation part 5.9255010 magnetization
free energy = -0.292376987303E+03 energy without entropy= -0.292388659964E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3613 2 -60.4794 3 -60.4761 4 -62.3599 5 -60.3617
6 -60.4702 7 -60.4777 8 -60.3687 9 -62.3695 10 -62.3617
11 -60.3946 12 -59.2342 13 -59.1397 14 -60.5135 15 -59.1824
16 -59.2205 17 -60.4091 18 -58.9994 19 -59.0272 20 -58.9371
21 -59.0575 22 -59.0629 23 -75.5586 24 -75.8596 25 -81.5525
26 -80.9668 27 -80.9688 28 -81.0432 29 -81.0277 30 -43.2412
31 -43.2335 32 -42.3571 33 -42.3993 34 -42.5507 35 -42.3659
36 -42.3342 37 -42.2714 38 -42.2972 39 -42.5044 40 -45.4121
41 -42.2439
E-fermi : -5.7007 XC(G=0): -0.1302 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4457 2.00000
2 -27.3362 2.00000
3 -26.9915 2.00000
4 -26.9728 2.00000
5 -26.8849 2.00000
6 -24.7530 2.00000
7 -24.4741 2.00000
8 -22.8562 2.00000
9 -21.7796 2.00000
10 -21.3876 2.00000
11 -20.6998 2.00000
12 -20.1349 2.00000
13 -19.2742 2.00000
14 -18.9540 2.00000
15 -18.7112 2.00000
16 -18.5071 2.00000
17 -17.6630 2.00000
18 -17.6037 2.00000
19 -16.8015 2.00000
20 -16.1205 2.00000
21 -15.9390 2.00000
22 -15.3589 2.00000
23 -15.2787 2.00000
24 -15.0986 2.00000
25 -14.9742 2.00000
26 -14.4044 2.00000
27 -13.7763 2.00000
28 -13.6824 2.00000
29 -13.2689 2.00000
30 -12.9198 2.00000
31 -12.5234 2.00000
32 -12.4009 2.00000
33 -12.1868 2.00000
34 -11.9736 2.00000
35 -11.9296 2.00000
36 -11.8538 2.00000
37 -11.7944 2.00000
38 -11.4999 2.00000
39 -11.4089 2.00000
40 -11.2120 2.00000
41 -11.1801 2.00000
42 -11.0409 2.00000
43 -10.9791 2.00000
44 -10.8100 2.00000
45 -10.6858 2.00000
46 -10.5665 2.00000
47 -10.4668 2.00000
48 -10.3857 2.00000
49 -10.3574 2.00000
50 -10.1803 2.00000
51 -10.0927 2.00000
52 -9.9049 2.00000
53 -9.4689 2.00000
54 -9.1417 2.00000
55 -9.0058 2.00000
56 -8.8396 2.00000
57 -8.5437 2.00000
58 -8.0343 2.00000
59 -7.8601 2.00000
60 -7.7736 2.00000
61 -7.5994 2.00000
62 -7.4207 2.00000
63 -7.2685 2.00000
64 -7.1306 2.00000
65 -6.7671 2.00000
66 -6.7161 2.00000
67 -6.6543 2.00000
68 -6.5516 2.00000
69 -6.3054 2.00016
70 -5.8690 1.99984
71 -4.2903 -0.00000
72 -3.2796 -0.00000
73 -2.9685 -0.00000
74 -1.7148 -0.00000
75 -1.5498 -0.00000
76 -1.3494 -0.00000
77 -1.3207 -0.00000
78 -0.8044 -0.00000
79 -0.5900 -0.00000
80 -0.4383 -0.00000
81 -0.2465 0.00000
82 -0.1939 0.00000
83 -0.1623 0.00000
84 -0.1057 0.00000
85 -0.0570 0.00000
86 -0.0439 0.00000
87 0.0042 0.00000
88 0.0408 0.00000
89 0.0697 0.00000
90 0.0909 0.00000
91 0.0969 0.00000
92 0.1057 0.00000
93 0.1141 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.003 0.000 -0.002 0.010 -0.000 0.009
13.917 18.514 -0.004 0.000 -0.003 0.013 -0.000 0.012
-0.003 -0.004 -4.570 0.002 0.006 8.945 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.010 0.013 8.945 -0.003 -0.010 -19.660 0.004 0.019
-0.000 -0.000 -0.003 8.951 0.009 0.004 -19.675 -0.013
0.009 0.012 -0.010 0.009 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.965 -4.265 -0.063 -0.189 -0.561 -0.011 -0.043 -0.126
-4.265 2.184 0.093 0.109 0.371 0.009 0.027 0.081
-0.063 0.093 1.586 -0.145 0.010 0.147 -0.027 -0.010
-0.189 0.109 -0.145 1.266 0.289 -0.027 0.101 0.049
-0.561 0.371 0.010 0.289 1.907 -0.010 0.049 0.198
-0.011 0.009 0.147 -0.027 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.081 -0.010 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10245.92688 11769.55106 148.08889 4849.27868 -3524.81097 785.52512
Hartree 11156.41534 12802.71480 3138.82996 4664.37151 -2644.83645 328.25146
E(xc) -555.09816 -556.15584 -564.34078 -0.36738 -4.09015 2.44610
Local -22900.84056-26112.64960 -4938.57482 -9547.24684 6093.82319 -1069.86565
n-local -261.05188 -259.43616 -247.03143 3.62949 6.56011 -7.97260
augment 27.60166 29.49305 27.18175 1.67687 0.52345 0.18406
Kinetic 2278.27239 2317.70899 2426.93181 28.72360 72.50811 -38.92447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3744742 -7.3738379 -7.5147596 0.0659252 -0.3227061 -0.3559835
in kB -0.1846127 -0.1845968 -0.1881246 0.0016504 -0.0080786 -0.0089117
external PRESSURE = -0.1857781 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.428E+02 0.299E+02 -.108E+03 -.394E+02 -.300E+02 -.257E+01 -.368E+01 0.190E+00 0.685E-03 0.479E-02 -.201E-02
0.119E+03 -.102E+01 0.505E+02 -.120E+03 0.208E+01 -.510E+02 0.211E+00 -.914E+00 0.431E+00 0.198E-03 0.284E-02 -.367E-03
-.422E+02 0.111E+03 -.501E+02 0.433E+02 -.111E+03 0.506E+02 -.988E+00 -.827E-01 -.405E+00 -.692E-03 0.237E-02 0.825E-03
0.457E+01 0.118E+03 -.343E+02 -.227E+01 -.114E+03 0.341E+02 -.256E+01 -.356E+01 0.120E+00 0.253E-02 0.384E-02 -.125E-03
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0.115E+03 -.164E+02 0.537E+02 -.117E+03 0.163E+02 -.541E+02 0.111E+01 0.178E+00 0.431E+00 -.262E-02 0.150E-02 0.562E-03
0.205E+03 -.771E+02 0.109E+03 -.207E+03 0.787E+02 -.110E+03 0.255E+01 -.162E+01 0.152E+01 -.140E-02 0.148E-02 -.199E-03
0.977E+02 -.689E+01 0.441E+02 -.997E+02 0.295E+01 -.438E+02 0.211E+01 0.383E+01 -.263E+00 -.440E-02 0.422E-02 -.618E-03
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-.203E+02 -.475E+02 -.908E+01 0.242E+02 0.529E+02 0.890E+01 -.384E+01 -.542E+01 0.264E+00 -.572E-03 0.193E-02 0.741E-03
0.161E+03 -.151E+03 -.205E+01 -.164E+03 0.153E+03 0.207E+01 0.243E+01 -.113E+01 -.568E-01 -.189E-02 0.205E-02 0.482E-02
0.133E+03 -.211E+03 -.238E+01 -.134E+03 0.212E+03 0.190E+01 0.725E+00 -.137E+01 0.503E+00 0.122E-02 0.322E-02 0.375E-02
-.278E+01 -.558E+02 -.576E+02 -.104E+01 0.502E+02 0.573E+02 0.387E+01 0.552E+01 0.180E+00 0.426E-02 0.852E-02 -.371E-03
-.199E+03 0.518E+02 -.717E+02 0.201E+03 -.522E+02 0.722E+02 -.139E+01 0.316E+00 -.486E+00 0.178E-02 0.310E-02 -.391E-02
-.171E+03 0.961E+02 -.374E+02 0.173E+03 -.980E+02 0.377E+02 -.177E+01 0.206E+01 -.343E+00 0.779E-03 -.116E-03 -.327E-02
-.777E+02 -.961E+02 0.107E+02 0.821E+02 0.968E+02 -.162E+02 -.442E+01 -.783E+00 0.539E+01 -.477E-02 -.122E-02 0.885E-02
0.809E+02 -.199E+03 0.846E+02 -.822E+02 0.200E+03 -.850E+02 0.125E+01 -.832E+00 0.430E+00 -.206E-02 -.146E-02 0.363E-02
-.176E+02 -.183E+03 0.182E+03 0.178E+02 0.183E+03 -.183E+03 -.143E+00 -.716E+00 0.830E+00 -.198E-03 0.212E-02 0.161E-02
-.177E+03 -.710E+02 0.179E+03 0.178E+03 0.711E+02 -.180E+03 -.744E+00 -.146E+00 0.954E+00 0.353E-02 0.316E-02 0.270E-02
-.242E+03 0.504E+02 0.498E+02 0.243E+03 -.507E+02 -.503E+02 -.107E+01 0.324E+00 0.367E+00 0.302E-02 0.350E-02 0.668E-02
-.188E+03 0.617E+02 -.703E+02 0.189E+03 -.624E+02 0.711E+02 -.855E+00 0.787E+00 -.764E+00 -.145E-04 0.299E-02 0.503E-02
0.208E+03 0.292E+03 -.103E+02 -.209E+03 -.294E+03 0.997E+01 0.120E+01 0.191E+01 0.398E+00 0.732E-03 0.706E-03 -.361E-02
-.270E+02 -.510E+02 -.351E+01 0.281E+02 0.526E+02 0.330E+01 -.110E+01 -.163E+01 0.234E+00 -.360E-02 0.372E-02 0.112E-02
-.267E+02 -.296E+03 -.235E+03 0.208E+02 0.328E+03 0.264E+03 0.583E+01 -.315E+02 -.283E+02 -.158E-02 0.330E-02 -.181E-03
0.472E+03 0.443E+01 0.174E+03 -.522E+03 0.643E+01 -.196E+03 0.507E+02 -.108E+02 0.220E+02 0.103E-02 0.353E-02 -.325E-02
-.155E+03 0.436E+03 -.194E+03 0.183E+03 -.478E+03 0.218E+03 -.278E+02 0.428E+02 -.238E+02 0.359E-02 0.652E-03 -.105E-02
0.332E+03 -.299E+03 0.260E+03 -.360E+03 0.339E+03 -.287E+03 0.280E+02 -.402E+02 0.271E+02 -.271E-02 0.689E-03 0.117E-02
-.380E+03 0.199E+03 -.286E+03 0.426E+03 -.211E+03 0.315E+03 -.465E+02 0.119E+02 -.283E+02 -.306E-02 0.141E-02 0.489E-02
-.678E+02 0.611E+02 -.471E+02 0.723E+02 -.641E+02 0.499E+02 -.440E+01 0.294E+01 -.274E+01 0.125E-03 -.972E-04 0.138E-03
0.814E+02 -.420E+02 0.467E+02 -.857E+02 0.450E+02 -.494E+02 0.431E+01 -.302E+01 0.274E+01 -.142E-03 0.568E-03 0.117E-03
0.807E+02 -.553E+02 0.421E+01 -.866E+02 0.560E+02 -.504E+01 0.588E+01 -.703E+00 0.862E+00 -.768E-03 0.278E-03 0.678E-03
0.523E+02 -.901E+02 0.496E+01 -.544E+02 0.952E+02 -.569E+01 0.220E+01 -.526E+01 0.713E+00 0.248E-03 0.586E-03 0.786E-03
-.896E+02 0.253E+02 -.303E+02 0.952E+02 -.259E+02 0.312E+02 -.564E+01 0.650E+00 -.990E+00 0.332E-03 0.747E-03 -.331E-03
-.742E+02 0.582E+02 -.121E+02 0.767E+02 -.637E+02 0.132E+02 -.245E+01 0.542E+01 -.104E+01 0.438E-03 0.765E-04 -.901E-03
0.597E+02 -.717E+02 0.166E+02 -.647E+02 0.746E+02 -.163E+02 0.497E+01 -.290E+01 -.283E+00 -.392E-03 -.135E-03 0.981E-03
0.818E+01 -.675E+02 0.677E+02 -.942E+01 0.714E+02 -.717E+02 0.125E+01 -.391E+01 0.403E+01 0.172E-04 0.425E-03 0.208E-03
-.882E+02 0.340E+02 0.979E+01 0.932E+02 -.369E+02 -.993E+01 -.497E+01 0.289E+01 0.135E+00 0.485E-03 0.427E-03 0.116E-02
-.611E+02 0.410E+02 -.531E+02 0.625E+02 -.447E+02 0.574E+02 -.137E+01 0.368E+01 -.424E+01 -.140E-03 0.557E-03 0.815E-03
0.740E+02 0.102E+03 -.566E+01 -.783E+02 -.108E+03 0.601E+01 0.438E+01 0.601E+01 -.368E+00 -.125E-03 0.111E-03 -.855E-04
-.631E+02 -.209E+02 0.689E+02 0.669E+02 0.218E+02 -.733E+02 -.370E+01 -.957E+00 0.434E+01 0.564E-03 0.481E-03 0.535E-03
-----------------------------------------------------------------------------------------------
-.474E+01 0.237E+02 0.198E+02 0.142E-12 -.249E-13 0.142E-13 0.477E+01 -.237E+02 -.198E+02 -.116E-01 0.688E-01 0.343E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27279 5.55354 0.23605 0.004557 -0.346366 0.064714
20.45045 6.46130 0.38927 -0.082000 0.150412 -0.037465
21.48289 5.75181 1.02498 0.090394 -0.109544 0.028044
21.01319 4.35070 1.27192 -0.249937 0.012225 -0.058762
22.70887 6.33378 1.34728 -0.152454 0.195313 -0.050767
22.82513 7.67772 0.99024 -0.065599 -0.149409 -0.055691
21.81036 8.37513 0.32841 -0.116078 0.082259 -0.047435
20.57883 7.79804 0.00992 0.236417 -0.023585 0.067455
22.29111 9.76390 0.06597 0.102465 -0.103948 0.086554
23.95945 8.60466 1.22323 0.100667 0.128646 0.100547
24.42542 11.01348 0.61901 0.078740 -0.001391 0.083714
23.87143 12.29539 0.45789 0.028699 -0.013921 -0.035697
24.70287 13.41197 0.42519 -0.080145 0.150880 0.025374
26.08377 13.28077 0.56972 0.053900 -0.082687 -0.095385
26.63368 12.01597 0.78443 0.014340 -0.107190 0.034734
25.81517 10.88726 0.79767 -0.035997 0.169667 -0.081300
27.77919 14.59947 39.50135 0.015838 -0.025076 -0.115209
27.47965 15.54377 38.51563 0.011534 0.019334 0.057876
28.39231 15.78073 37.48875 0.054160 -0.041162 -0.057373
29.59470 15.06957 37.43101 -0.068726 -0.035216 0.125651
29.89304 14.13659 38.43003 -0.059818 0.078174 -0.101476
28.99058 13.90324 39.47122 0.026075 0.065051 0.003243
19.69512 4.32406 0.77735 0.139768 0.103675 0.039930
23.59702 9.84944 0.62968 0.039264 -0.034740 0.024919
26.85255 14.43617 0.53161 -0.053996 0.107711 0.171343
18.16970 5.77459 39.76084 0.067148 0.062148 0.001752
21.60382 3.41383 1.78605 0.019821 0.061830 -0.002848
21.69640 10.65394 39.48189 -0.108135 0.044682 -0.071615
24.99010 8.36242 1.83539 -0.098134 -0.050382 -0.055351
23.51172 5.79545 1.84759 0.029711 -0.072009 0.043181
19.78543 8.35179 39.50697 -0.020947 -0.010896 -0.002872
22.80309 12.42754 0.31603 -0.043415 -0.046155 0.029935
24.27938 14.41045 0.28715 0.018528 -0.077313 -0.015236
27.70264 11.89800 0.96552 -0.055231 -0.000521 -0.072176
26.26069 9.91494 0.96911 0.024379 -0.096203 0.004271
26.53800 16.09292 38.56674 -0.008585 -0.032369 0.028621
28.15555 16.52235 36.72415 0.007351 0.008042 -0.032371
30.83603 13.58721 38.40582 0.008746 0.009293 -0.005496
29.24111 13.20539 0.26761 0.010820 -0.032142 0.029957
19.09586 3.50157 0.82775 0.033989 0.038149 -0.020289
30.29325 15.24949 36.61540 0.081887 0.004735 -0.037003
-----------------------------------------------------------------------------------
total drift: 0.018730 -0.020644 0.060162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3769873029 eV
energy without entropy= -292.3886599641 energy(sigma->0) = -292.38087819
d Force =-0.1385525E-02[-0.509E-02, 0.232E-02] d Energy =-0.1445687E-02 0.602E-04
d Force = 0.1270121E+02[ 0.130E+02, 0.124E+02] d Ewald = 0.1270132E+02-0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1103703E-01 (-0.8372669E+00)
number of electron 140.0000021 magnetization
augmentation part 5.9241554 magnetization
free energy = -0.292365942367E+03 energy without entropy= -0.292377633821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1229618E-01 (-0.1746576E-01)
number of electron 140.0000021 magnetization
augmentation part 5.9266662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9920
0.9920
free energy = -0.292378238548E+03 energy without entropy= -0.292389960175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6268310E-03 (-0.4409062E-03)
number of electron 140.0000021 magnetization
augmentation part 5.9260255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
1.0033 2.0702
free energy = -0.292377611716E+03 energy without entropy= -0.292389321126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1152592E-02 (-0.2722089E-03)
number of electron 140.0000021 magnetization
augmentation part 5.9248819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
2.2437 0.9324 0.9324
free energy = -0.292378764309E+03 energy without entropy= -0.292390454314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5632244E-04 (-0.5769875E-04)
number of electron 140.0000021 magnetization
augmentation part 5.9251749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.3280 0.8109 1.1986 1.1986
free energy = -0.292378820631E+03 energy without entropy= -0.292390515815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9762229E-05 (-0.1912545E-04)
number of electron 140.0000021 magnetization
augmentation part 5.9256426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
2.2788 1.1704 1.1704 0.9332 0.9332
free energy = -0.292378830393E+03 energy without entropy= -0.292390529820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.1146123E-05 (-0.2550630E-05)
number of electron 140.0000021 magnetization
augmentation part 5.9256426 magnetization
free energy = -0.292378829247E+03 energy without entropy= -0.292390526638E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3632 2 -60.4732 3 -60.4691 4 -62.3607 5 -60.3551
6 -60.4646 7 -60.4728 8 -60.3628 9 -62.3718 10 -62.3662
11 -60.3963 12 -59.2310 13 -59.1375 14 -60.5061 15 -59.1790
16 -59.2178 17 -60.4048 18 -59.0009 19 -59.0269 20 -58.9366
21 -59.0570 22 -59.0642 23 -75.5788 24 -75.8646 25 -81.5445
26 -80.9646 27 -80.9636 28 -81.0419 29 -81.0376 30 -43.2191
31 -43.2168 32 -42.3502 33 -42.4156 34 -42.5547 35 -42.3442
36 -42.3340 37 -42.2733 38 -42.2896 39 -42.4936 40 -45.4189
41 -42.2360
E-fermi : -5.7112 XC(G=0): -0.1215 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4430 2.00000
2 -27.3418 2.00000
3 -26.9749 2.00000
4 -26.9731 2.00000
5 -26.8816 2.00000
6 -24.7567 2.00000
7 -24.4974 2.00000
8 -22.8602 2.00000
9 -21.7810 2.00000
10 -21.3902 2.00000
11 -20.6979 2.00000
12 -20.1348 2.00000
13 -19.2699 2.00000
14 -18.9568 2.00000
15 -18.7062 2.00000
16 -18.5094 2.00000
17 -17.6660 2.00000
18 -17.6053 2.00000
19 -16.8151 2.00000
20 -16.1120 2.00000
21 -15.9496 2.00000
22 -15.3630 2.00000
23 -15.2732 2.00000
24 -15.0952 2.00000
25 -14.9723 2.00000
26 -14.4078 2.00000
27 -13.7765 2.00000
28 -13.6735 2.00000
29 -13.2720 2.00000
30 -12.9139 2.00000
31 -12.5233 2.00000
32 -12.3989 2.00000
33 -12.1954 2.00000
34 -11.9666 2.00000
35 -11.9243 2.00000
36 -11.8525 2.00000
37 -11.8020 2.00000
38 -11.5042 2.00000
39 -11.4070 2.00000
40 -11.2141 2.00000
41 -11.1782 2.00000
42 -11.0433 2.00000
43 -10.9757 2.00000
44 -10.8113 2.00000
45 -10.6890 2.00000
46 -10.5649 2.00000
47 -10.4681 2.00000
48 -10.3817 2.00000
49 -10.3554 2.00000
50 -10.1823 2.00000
51 -10.0972 2.00000
52 -9.8882 2.00000
53 -9.4698 2.00000
54 -9.1437 2.00000
55 -9.0006 2.00000
56 -8.8427 2.00000
57 -8.5446 2.00000
58 -8.0397 2.00000
59 -7.8587 2.00000
60 -7.7748 2.00000
61 -7.6051 2.00000
62 -7.4127 2.00000
63 -7.2637 2.00000
64 -7.1284 2.00000
65 -6.7681 2.00000
66 -6.7180 2.00000
67 -6.6545 2.00000
68 -6.5478 2.00000
69 -6.3052 2.00022
70 -5.8795 1.99978
71 -4.2908 -0.00000
72 -3.2706 -0.00000
73 -2.9700 -0.00000
74 -1.7155 -0.00000
75 -1.5485 -0.00000
76 -1.3482 -0.00000
77 -1.3133 -0.00000
78 -0.8057 -0.00000
79 -0.5916 -0.00000
80 -0.4409 -0.00000
81 -0.2426 0.00000
82 -0.1855 0.00000
83 -0.1541 0.00000
84 -0.1085 0.00000
85 -0.0471 0.00000
86 -0.0369 0.00000
87 0.0122 0.00000
88 0.0428 0.00000
89 0.0763 0.00000
90 0.0974 0.00000
91 0.1040 0.00000
92 0.1146 0.00000
93 0.1203 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.003 0.000 -0.002 0.010 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.003 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.010 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.000 -0.003 8.951 0.009 0.004 -19.675 -0.013
0.009 0.011 -0.010 0.009 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.974 -4.271 -0.067 -0.185 -0.560 -0.012 -0.042 -0.126
-4.271 2.187 0.095 0.107 0.370 0.009 0.027 0.080
-0.067 0.095 1.588 -0.147 0.007 0.148 -0.027 -0.011
-0.185 0.107 -0.147 1.267 0.289 -0.027 0.101 0.049
-0.560 0.370 0.007 0.289 1.906 -0.010 0.049 0.198
-0.012 0.009 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10256.56659 11778.10731 137.69136 4841.25610 -3519.51947 783.50584
Hartree 11166.28273 12808.87438 3131.59158 4659.39244 -2640.65526 326.22952
E(xc) -555.11329 -556.16051 -564.37124 -0.38292 -4.08510 2.44549
Local -22921.34018-26127.11800 -4921.18866 -9534.62552 6084.55545 -1065.64717
n-local -261.10742 -259.44382 -246.96778 3.64517 6.57253 -7.94624
augment 27.59318 29.48496 27.17146 1.69271 0.51063 0.17382
Kinetic 2278.50094 2317.72750 2427.08550 29.22542 72.27487 -39.01225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2175880 -7.1283250 -7.5879232 0.2034013 -0.3463457 -0.2509968
in kB -0.1806852 -0.1784506 -0.1899562 0.0050920 -0.0086704 -0.0062835
external PRESSURE = -0.1830307 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.428E+02 0.301E+02 -.108E+03 -.394E+02 -.302E+02 -.255E+01 -.363E+01 0.206E+00 -.830E-03 -.186E-02 0.960E-03
0.120E+03 -.114E+01 0.505E+02 -.120E+03 0.216E+01 -.509E+02 0.255E+00 -.936E+00 0.428E+00 0.178E-03 -.852E-03 0.183E-03
-.424E+02 0.111E+03 -.494E+02 0.435E+02 -.111E+03 0.498E+02 -.102E+01 -.574E-01 -.383E+00 0.866E-03 -.738E-03 -.735E-03
0.440E+01 0.118E+03 -.346E+02 -.198E+01 -.114E+03 0.344E+02 -.257E+01 -.355E+01 0.131E+00 -.447E-03 -.268E-02 0.730E-03
-.143E+03 0.164E+03 -.108E+03 0.145E+03 -.166E+03 0.110E+03 -.240E+01 0.176E+01 -.151E+01 0.455E-03 0.680E-04 -.243E-02
-.514E+02 0.100E+03 -.535E+02 0.516E+02 -.101E+03 0.539E+02 -.292E+00 0.112E+01 -.424E+00 0.130E-02 -.724E-03 -.161E-02
0.115E+03 -.166E+02 0.532E+02 -.116E+03 0.165E+02 -.537E+02 0.115E+01 0.140E+00 0.421E+00 0.146E-02 -.519E-03 -.625E-03
0.205E+03 -.769E+02 0.108E+03 -.207E+03 0.785E+02 -.110E+03 0.248E+01 -.160E+01 0.151E+01 0.100E-02 -.410E-03 0.265E-03
0.974E+02 -.771E+01 0.440E+02 -.994E+02 0.383E+01 -.437E+02 0.210E+01 0.382E+01 -.266E+00 0.252E-02 -.233E-02 0.383E-03
-.362E+02 0.842E+02 -.494E+02 0.333E+02 -.873E+02 0.491E+02 0.288E+01 0.327E+01 0.290E+00 0.624E-03 -.129E-03 -.109E-02
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0.161E+03 -.151E+03 0.704E-01 -.163E+03 0.152E+03 -.894E-01 0.242E+01 -.112E+01 0.149E-01 0.110E-02 -.123E-02 -.319E-02
0.133E+03 -.211E+03 -.182E+01 -.134E+03 0.212E+03 0.138E+01 0.746E+00 -.139E+01 0.460E+00 -.683E-03 -.170E-02 -.216E-02
-.240E+01 -.562E+02 -.576E+02 -.140E+01 0.507E+02 0.573E+02 0.384E+01 0.551E+01 0.261E+00 -.275E-02 -.470E-02 0.520E-03
-.199E+03 0.513E+02 -.739E+02 0.200E+03 -.517E+02 0.744E+02 -.139E+01 0.329E+00 -.544E+00 -.135E-02 -.142E-02 0.258E-02
-.171E+03 0.961E+02 -.382E+02 0.173E+03 -.981E+02 0.384E+02 -.177E+01 0.204E+01 -.309E+00 -.943E-03 0.519E-03 0.167E-02
-.773E+02 -.962E+02 0.106E+02 0.817E+02 0.969E+02 -.160E+02 -.435E+01 -.728E+00 0.541E+01 0.305E-02 0.111E-02 -.491E-02
0.802E+02 -.200E+03 0.841E+02 -.814E+02 0.201E+03 -.845E+02 0.123E+01 -.858E+00 0.403E+00 0.155E-02 0.114E-02 -.148E-02
-.177E+02 -.183E+03 0.182E+03 0.179E+02 0.183E+03 -.183E+03 -.150E+00 -.701E+00 0.863E+00 0.258E-03 -.113E-02 -.406E-03
-.177E+03 -.710E+02 0.179E+03 0.178E+03 0.711E+02 -.180E+03 -.742E+00 -.165E+00 0.912E+00 -.230E-02 -.171E-02 -.129E-02
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0.208E+03 0.292E+03 -.114E+02 -.209E+03 -.294E+03 0.111E+02 0.120E+01 0.194E+01 0.320E+00 -.277E-03 0.367E-03 0.247E-02
-.270E+02 -.508E+02 -.295E+01 0.282E+02 0.523E+02 0.270E+01 -.113E+01 -.159E+01 0.289E+00 0.174E-02 -.159E-02 -.188E-02
-.274E+02 -.297E+03 -.238E+03 0.218E+02 0.329E+03 0.266E+03 0.559E+01 -.315E+02 -.285E+02 0.133E-02 -.146E-02 0.110E-02
0.472E+03 0.423E+01 0.173E+03 -.522E+03 0.676E+01 -.195E+03 0.506E+02 -.110E+02 0.220E+02 -.984E-03 -.881E-03 0.193E-02
-.155E+03 0.435E+03 -.195E+03 0.183E+03 -.478E+03 0.219E+03 -.279E+02 0.427E+02 -.239E+02 -.126E-02 -.610E-03 0.167E-02
0.333E+03 -.299E+03 0.258E+03 -.361E+03 0.339E+03 -.285E+03 0.282E+02 -.401E+02 0.269E+02 0.116E-02 -.276E-03 0.268E-03
-.381E+03 0.201E+03 -.282E+03 0.428E+03 -.213E+03 0.310E+03 -.467E+02 0.122E+02 -.279E+02 0.243E-02 -.157E-02 -.711E-02
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0.815E+02 -.420E+02 0.464E+02 -.858E+02 0.450E+02 -.491E+02 0.431E+01 -.301E+01 0.271E+01 0.105E-03 -.253E-03 -.738E-05
0.805E+02 -.553E+02 0.492E+01 -.864E+02 0.559E+02 -.579E+01 0.587E+01 -.692E+00 0.894E+00 0.411E-03 -.161E-03 -.339E-03
0.524E+02 -.901E+02 0.545E+01 -.546E+02 0.954E+02 -.621E+01 0.221E+01 -.528E+01 0.745E+00 -.143E-03 -.349E-03 -.332E-03
-.895E+02 0.251E+02 -.309E+02 0.952E+02 -.257E+02 0.319E+02 -.564E+01 0.633E+00 -.102E+01 -.186E-03 -.358E-03 0.164E-03
-.742E+02 0.578E+02 -.125E+02 0.766E+02 -.632E+02 0.136E+02 -.244E+01 0.539E+01 -.105E+01 -.297E-03 0.109E-03 0.323E-03
0.595E+02 -.720E+02 0.165E+02 -.644E+02 0.749E+02 -.162E+02 0.495E+01 -.292E+01 -.286E+00 0.312E-03 0.120E-03 -.463E-03
0.812E+01 -.674E+02 0.678E+02 -.936E+01 0.714E+02 -.718E+02 0.125E+01 -.391E+01 0.404E+01 0.405E-04 -.181E-03 -.308E-04
-.879E+02 0.345E+02 0.101E+02 0.928E+02 -.374E+02 -.103E+02 -.493E+01 0.292E+01 0.159E+00 -.224E-03 -.155E-03 -.593E-03
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0.741E+02 0.102E+03 -.587E+01 -.784E+02 -.108E+03 0.623E+01 0.438E+01 0.599E+01 -.375E+00 0.179E-04 -.124E-03 0.641E-04
-.631E+02 -.206E+02 0.690E+02 0.669E+02 0.216E+02 -.734E+02 -.369E+01 -.934E+00 0.433E+01 -.287E-03 -.159E-03 -.261E-03
-----------------------------------------------------------------------------------------------
-.461E+01 0.237E+02 0.200E+02 -.384E-12 -.373E-12 -.114E-12 0.462E+01 -.236E+02 -.199E+02 0.703E-02 -.319E-01 -.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27296 5.55497 0.23835 0.008983 -0.206479 0.037330
20.45080 6.46529 0.38857 -0.049789 0.081618 -0.022693
21.48481 5.75429 1.02132 0.022169 -0.070451 0.011849
21.01238 4.35570 1.27340 -0.154914 0.003035 -0.030808
22.71062 6.33626 1.33950 -0.053063 0.115249 -0.011343
22.82894 7.67831 0.98102 -0.066123 -0.076597 -0.037354
21.81159 8.37894 0.32508 -0.027578 0.039918 -0.016062
20.58145 7.80152 0.00993 0.112922 -0.002346 0.025974
22.29203 9.76671 0.06439 0.060927 -0.055703 0.051184
23.96590 8.60407 1.21299 0.034711 0.091051 0.041696
24.42756 11.01552 0.61611 0.050673 -0.019392 0.053109
23.87332 12.29599 0.44772 -0.001480 0.001267 -0.009052
24.70281 13.41407 0.42156 -0.033754 0.093928 0.007508
26.08295 13.28362 0.57407 0.039594 -0.058723 -0.047946
26.63224 12.01952 0.79460 0.021283 -0.059721 0.000885
25.81591 10.89061 0.80078 0.005587 0.069461 -0.042014
27.77671 14.59838 39.50753 0.026444 0.001322 -0.059746
27.48036 15.54435 38.52330 0.008563 0.024963 0.010620
28.39204 15.77586 37.49289 0.009031 -0.025184 -0.014112
29.59129 15.06120 37.43482 -0.042048 -0.029324 0.044119
29.88577 14.12537 38.43021 -0.031658 0.028429 -0.032032
28.98505 13.89728 39.47472 0.042800 0.019461 0.012832
19.69584 4.32950 0.78202 0.048729 0.017892 0.026248
23.60020 9.85040 0.62365 0.050023 -0.005540 0.032431
26.85288 14.43974 0.54368 -0.033479 0.068595 0.102051
18.17005 5.77807 39.76327 0.064139 0.030658 0.005928
21.60352 3.42011 1.78985 0.009513 0.056735 -0.004372
21.69248 10.65725 39.48369 -0.049341 0.001626 -0.028397
24.99986 8.35655 1.81640 -0.078544 -0.038240 -0.032487
23.51540 5.79474 1.83715 -0.009089 -0.035373 0.021024
19.78544 8.35612 39.51018 -0.000307 -0.020503 0.005892
22.80527 12.42651 0.29983 -0.031456 -0.047953 0.028560
24.27990 14.41004 0.27850 -0.006120 -0.020500 -0.018579
27.70012 11.90457 0.98028 -0.038057 -0.011342 -0.062257
26.26294 9.91715 0.97548 -0.010851 -0.028521 -0.009022
26.54088 16.09719 38.57496 -0.007694 -0.030603 0.028153
28.15585 16.51614 36.72715 0.007467 0.018077 -0.032575
30.82496 13.56795 38.40173 -0.012761 0.031091 0.001053
29.23379 13.19584 0.27023 0.004441 -0.001810 -0.001525
19.09550 3.50733 0.83353 0.049137 0.047744 -0.017318
30.29000 15.23732 36.61734 0.060969 0.002186 -0.018751
-----------------------------------------------------------------------------------
total drift: 0.014223 -0.029285 0.073787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3788292473 eV
energy without entropy= -292.3905266382 energy(sigma->0) = -292.38272838
d Force = 0.1709152E-02[-0.792E-04, 0.350E-02] d Energy = 0.1841944E-02-0.133E-03
d Force =-0.8798153E+01[-0.864E+01,-0.896E+01] d Ewald =-0.8798188E+01 0.343E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4427154E-04 (-0.9989617E-01)
number of electron 140.0000032 magnetization
augmentation part 5.9259593 magnetization
free energy = -0.292378874665E+03 energy without entropy= -0.292390563460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1402913E-02 (-0.2046209E-02)
number of electron 140.0000032 magnetization
augmentation part 5.9253408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
1.0066
free energy = -0.292380277578E+03 energy without entropy= -0.292391958823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.4935386E-04 (-0.4962293E-04)
number of electron 140.0000032 magnetization
augmentation part 5.9254664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
0.9951 2.1026
free energy = -0.292380228224E+03 energy without entropy= -0.292391912751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1482311E-03 (-0.3345815E-04)
number of electron 140.0000032 magnetization
augmentation part 5.9257719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.2394 0.9520 0.9520
free energy = -0.292380376455E+03 energy without entropy= -0.292392065970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3770228E-05 (-0.6644090E-05)
number of electron 140.0000032 magnetization
augmentation part 5.9257719 magnetization
free energy = -0.292380380225E+03 energy without entropy= -0.292392067813E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3641 2 -60.4720 3 -60.4690 4 -62.3613 5 -60.3544
6 -60.4631 7 -60.4726 8 -60.3623 9 -62.3705 10 -62.3645
11 -60.3961 12 -59.2322 13 -59.1381 14 -60.5084 15 -59.1802
16 -59.2192 17 -60.4060 18 -59.0011 19 -59.0276 20 -58.9375
21 -59.0574 22 -59.0652 23 -75.5831 24 -75.8660 25 -81.5448
26 -80.9650 27 -80.9627 28 -81.0367 29 -81.0365 30 -43.2169
31 -43.2139 32 -42.3501 33 -42.4161 34 -42.5580 35 -42.3469
36 -42.3359 37 -42.2711 38 -42.2920 39 -42.4994 40 -45.4261
41 -42.2327
E-fermi : -5.7084 XC(G=0): -0.1214 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4428 2.00000
2 -27.3423 2.00000
3 -26.9714 2.00000
4 -26.9710 2.00000
5 -26.8805 2.00000
6 -24.7577 2.00000
7 -24.5014 2.00000
8 -22.8607 2.00000
9 -21.7803 2.00000
10 -21.3917 2.00000
11 -20.6970 2.00000
12 -20.1345 2.00000
13 -19.2708 2.00000
14 -18.9570 2.00000
15 -18.7094 2.00000
16 -18.5095 2.00000
17 -17.6630 2.00000
18 -17.6057 2.00000
19 -16.8157 2.00000
20 -16.1145 2.00000
21 -15.9507 2.00000
22 -15.3643 2.00000
23 -15.2721 2.00000
24 -15.0978 2.00000
25 -14.9720 2.00000
26 -14.4082 2.00000
27 -13.7778 2.00000
28 -13.6740 2.00000
29 -13.2748 2.00000
30 -12.9103 2.00000
31 -12.5243 2.00000
32 -12.3989 2.00000
33 -12.1969 2.00000
34 -11.9659 2.00000
35 -11.9232 2.00000
36 -11.8502 2.00000
37 -11.8048 2.00000
38 -11.5049 2.00000
39 -11.4061 2.00000
40 -11.2140 2.00000
41 -11.1763 2.00000
42 -11.0409 2.00000
43 -10.9758 2.00000
44 -10.8105 2.00000
45 -10.6881 2.00000
46 -10.5669 2.00000
47 -10.4667 2.00000
48 -10.3835 2.00000
49 -10.3556 2.00000
50 -10.1826 2.00000
51 -10.0959 2.00000
52 -9.8857 2.00000
53 -9.4697 2.00000
54 -9.1437 2.00000
55 -9.0018 2.00000
56 -8.8416 2.00000
57 -8.5458 2.00000
58 -8.0378 2.00000
59 -7.8580 2.00000
60 -7.7751 2.00000
61 -7.6063 2.00000
62 -7.4109 2.00000
63 -7.2627 2.00000
64 -7.1291 2.00000
65 -6.7677 2.00000
66 -6.7181 2.00000
67 -6.6545 2.00000
68 -6.5502 2.00000
69 -6.3063 2.00020
70 -5.8767 1.99980
71 -4.2890 -0.00000
72 -3.2690 -0.00000
73 -2.9687 -0.00000
74 -1.7151 -0.00000
75 -1.5490 -0.00000
76 -1.3495 -0.00000
77 -1.3146 -0.00000
78 -0.8073 -0.00000
79 -0.5941 -0.00000
80 -0.4470 -0.00000
81 -0.2441 0.00000
82 -0.1851 0.00000
83 -0.1587 0.00000
84 -0.1109 0.00000
85 -0.0493 0.00000
86 -0.0375 0.00000
87 0.0128 0.00000
88 0.0437 0.00000
89 0.0769 0.00000
90 0.0967 0.00000
91 0.1040 0.00000
92 0.1149 0.00000
93 0.1212 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.003 0.000 -0.002 0.010 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.003 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.010 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.000 -0.003 8.951 0.009 0.004 -19.675 -0.013
0.009 0.012 -0.010 0.009 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.976 -4.272 -0.067 -0.185 -0.560 -0.012 -0.042 -0.126
-4.272 2.187 0.095 0.107 0.370 0.009 0.027 0.080
-0.067 0.095 1.589 -0.147 0.007 0.148 -0.027 -0.011
-0.185 0.107 -0.147 1.267 0.289 -0.027 0.101 0.049
-0.560 0.370 0.007 0.289 1.906 -0.010 0.049 0.198
-0.012 0.009 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.198 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10252.52506 11775.79674 141.48602 4843.76452 -3521.36348 784.52266
Hartree 11162.75381 12807.12797 3134.35180 4661.09522 -2642.00656 327.00235
E(xc) -555.11338 -556.16249 -564.36506 -0.37863 -4.08720 2.44655
Local -22913.80543-26123.08152 -4927.67297 -9538.76029 6087.65029 -1067.44213
n-local -261.10794 -259.44183 -246.99121 3.63780 6.56560 -7.96116
augment 27.59542 29.48528 27.17150 1.69360 0.51586 0.17584
Kinetic 2278.54029 2317.70131 2427.06180 29.12090 72.38117 -38.98510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2123094 -7.1746961 -7.5582661 0.1731078 -0.3443064 -0.2409845
in kB -0.1805531 -0.1796115 -0.1892138 0.0043336 -0.0086194 -0.0060328
external PRESSURE = -0.1831261 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.429E+02 0.301E+02 -.108E+03 -.395E+02 -.303E+02 -.255E+01 -.362E+01 0.200E+00 0.398E-04 -.368E-02 -.485E-03
0.120E+03 -.105E+01 0.504E+02 -.120E+03 0.205E+01 -.509E+02 0.260E+00 -.949E+00 0.436E+00 -.146E-02 -.919E-03 0.284E-03
-.424E+02 0.111E+03 -.496E+02 0.435E+02 -.111E+03 0.500E+02 -.102E+01 -.469E-01 -.394E+00 -.118E-02 -.128E-02 0.280E-02
0.440E+01 0.118E+03 -.346E+02 -.197E+01 -.114E+03 0.345E+02 -.256E+01 -.354E+01 0.124E+00 -.259E-02 -.172E-02 -.141E-02
-.142E+03 0.164E+03 -.108E+03 0.145E+03 -.166E+03 0.110E+03 -.241E+01 0.174E+01 -.150E+01 -.123E-02 0.202E-02 0.543E-02
-.514E+02 0.999E+02 -.538E+02 0.516E+02 -.101E+03 0.542E+02 -.286E+00 0.112E+01 -.435E+00 -.230E-02 0.135E-02 0.655E-02
0.115E+03 -.166E+02 0.534E+02 -.116E+03 0.165E+02 -.538E+02 0.114E+01 0.148E+00 0.426E+00 -.592E-03 -.477E-03 0.376E-02
0.205E+03 -.769E+02 0.108E+03 -.207E+03 0.785E+02 -.110E+03 0.248E+01 -.160E+01 0.151E+01 -.257E-03 -.375E-03 0.817E-03
0.975E+02 -.770E+01 0.441E+02 -.996E+02 0.385E+01 -.438E+02 0.210E+01 0.383E+01 -.266E+00 0.141E-02 0.613E-03 0.295E-02
-.360E+02 0.842E+02 -.495E+02 0.331E+02 -.874E+02 0.492E+02 0.287E+01 0.327E+01 0.300E+00 -.252E-02 0.365E-02 0.699E-02
-.200E+02 -.474E+02 -.935E+01 0.239E+02 0.528E+02 0.919E+01 -.385E+01 -.542E+01 0.211E+00 -.184E-03 -.461E-03 0.296E-02
0.161E+03 -.151E+03 -.625E+00 -.163E+03 0.152E+03 0.608E+00 0.242E+01 -.112E+01 -.330E-02 -.156E-02 0.794E-03 0.580E-02
0.133E+03 -.211E+03 -.208E+01 -.134E+03 0.212E+03 0.163E+01 0.746E+00 -.141E+01 0.470E+00 -.183E-02 0.485E-03 0.268E-02
-.262E+01 -.560E+02 -.574E+02 -.119E+01 0.505E+02 0.571E+02 0.384E+01 0.552E+01 0.243E+00 -.243E-02 -.504E-02 -.248E-02
-.199E+03 0.514E+02 -.731E+02 0.201E+03 -.518E+02 0.737E+02 -.139E+01 0.340E+00 -.536E+00 0.126E-02 -.273E-02 -.521E-02
-.171E+03 0.962E+02 -.378E+02 0.173E+03 -.982E+02 0.381E+02 -.176E+01 0.202E+01 -.311E+00 0.149E-02 -.765E-03 -.260E-02
-.772E+02 -.960E+02 0.105E+02 0.816E+02 0.967E+02 -.160E+02 -.437E+01 -.741E+00 0.541E+01 0.404E-02 0.141E-02 -.589E-02
0.805E+02 -.200E+03 0.843E+02 -.817E+02 0.201E+03 -.846E+02 0.123E+01 -.858E+00 0.412E+00 0.126E-02 -.256E-04 -.366E-02
-.176E+02 -.183E+03 0.182E+03 0.178E+02 0.183E+03 -.183E+03 -.152E+00 -.700E+00 0.853E+00 0.855E-03 0.109E-02 0.677E-03
-.177E+03 -.710E+02 0.179E+03 0.178E+03 0.711E+02 -.180E+03 -.734E+00 -.153E+00 0.909E+00 0.160E-02 0.443E-02 0.291E-02
-.241E+03 0.513E+02 0.501E+02 0.242E+03 -.516E+02 -.506E+02 -.105E+01 0.318E+00 0.401E+00 0.350E-02 0.637E-02 0.325E-02
-.188E+03 0.618E+02 -.703E+02 0.189E+03 -.625E+02 0.710E+02 -.871E+00 0.761E+00 -.771E+00 0.362E-02 0.403E-02 0.306E-03
0.208E+03 0.292E+03 -.111E+02 -.209E+03 -.294E+03 0.108E+02 0.120E+01 0.195E+01 0.334E+00 0.633E-03 -.348E-02 -.312E-02
-.270E+02 -.509E+02 -.309E+01 0.281E+02 0.525E+02 0.283E+01 -.112E+01 -.161E+01 0.279E+00 -.157E-03 0.144E-02 0.767E-02
-.272E+02 -.297E+03 -.237E+03 0.215E+02 0.329E+03 0.265E+03 0.567E+01 -.316E+02 -.284E+02 -.212E-02 -.843E-03 -.809E-02
0.472E+03 0.412E+01 0.173E+03 -.522E+03 0.691E+01 -.195E+03 0.506E+02 -.110E+02 0.220E+02 0.395E-03 -.326E-02 -.391E-02
-.155E+03 0.435E+03 -.195E+03 0.183E+03 -.478E+03 0.219E+03 -.279E+02 0.426E+02 -.238E+02 -.705E-03 -.141E-02 -.659E-02
0.332E+03 -.299E+03 0.259E+03 -.361E+03 0.339E+03 -.286E+03 0.282E+02 -.401E+02 0.270E+02 0.717E-03 0.187E-02 -.376E-02
-.381E+03 0.201E+03 -.284E+03 0.427E+03 -.213E+03 0.312E+03 -.467E+02 0.122E+02 -.281E+02 -.161E-01 0.973E-02 0.235E-01
-.678E+02 0.612E+02 -.469E+02 0.722E+02 -.642E+02 0.496E+02 -.438E+01 0.294E+01 -.271E+01 -.319E-03 0.300E-03 0.492E-03
0.815E+02 -.419E+02 0.465E+02 -.858E+02 0.449E+02 -.492E+02 0.431E+01 -.301E+01 0.271E+01 -.321E-03 0.372E-04 0.553E-05
0.806E+02 -.553E+02 0.466E+01 -.865E+02 0.559E+02 -.551E+01 0.587E+01 -.694E+00 0.881E+00 0.392E-04 0.222E-03 0.766E-03
0.523E+02 -.901E+02 0.530E+01 -.546E+02 0.954E+02 -.605E+01 0.221E+01 -.528E+01 0.736E+00 -.305E-03 0.222E-03 0.283E-03
-.896E+02 0.251E+02 -.307E+02 0.952E+02 -.258E+02 0.316E+02 -.565E+01 0.638E+00 -.101E+01 0.114E-03 -.255E-03 -.515E-03
-.742E+02 0.579E+02 -.124E+02 0.766E+02 -.633E+02 0.134E+02 -.244E+01 0.539E+01 -.104E+01 0.245E-03 0.404E-03 -.372E-03
0.595E+02 -.719E+02 0.166E+02 -.645E+02 0.748E+02 -.162E+02 0.496E+01 -.291E+01 -.286E+00 0.318E-03 -.989E-04 -.355E-03
0.814E+01 -.675E+02 0.677E+02 -.937E+01 0.714E+02 -.718E+02 0.124E+01 -.391E+01 0.403E+01 0.293E-03 -.462E-03 0.701E-03
-.880E+02 0.343E+02 0.100E+02 0.930E+02 -.372E+02 -.102E+02 -.494E+01 0.291E+01 0.149E+00 0.132E-03 0.707E-03 0.585E-03
-.611E+02 0.411E+02 -.529E+02 0.625E+02 -.448E+02 0.572E+02 -.136E+01 0.368E+01 -.422E+01 0.484E-03 0.433E-04 0.415E-03
0.741E+02 0.102E+03 -.578E+01 -.784E+02 -.108E+03 0.613E+01 0.438E+01 0.600E+01 -.371E+00 0.683E-03 0.891E-03 -.221E-03
-.631E+02 -.207E+02 0.689E+02 0.669E+02 0.217E+02 -.733E+02 -.369E+01 -.941E+00 0.432E+01 -.883E-04 0.339E-03 0.847E-03
-----------------------------------------------------------------------------------------------
-.455E+01 0.237E+02 0.199E+02 -.426E-13 -.369E-12 0.128E-12 0.457E+01 -.238E+02 -.199E+02 -.151E-01 0.152E-01 0.347E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27296 5.55317 0.23779 0.010671 -0.179712 0.029742
20.45036 6.46441 0.38867 -0.033335 0.044382 -0.002693
21.48428 5.75298 1.02267 0.009954 -0.046833 -0.002575
21.01169 4.35397 1.27269 -0.123370 0.002650 -0.017446
22.70967 6.33612 1.34215 -0.068334 0.077987 -0.001737
22.82719 7.67762 0.98400 -0.042994 -0.039216 -0.047276
21.81098 8.37787 0.32614 -0.027349 0.045903 -0.014568
20.58125 7.80029 0.01009 0.101546 0.008215 0.015684
22.29209 9.76538 0.06527 0.040533 -0.020178 0.029951
23.96387 8.60485 1.21683 0.004101 0.069965 0.038583
24.42714 11.01469 0.61746 0.042806 0.010526 0.053238
23.87265 12.29579 0.45121 0.013329 0.001977 -0.016048
24.70262 13.41393 0.42288 -0.028748 0.064840 0.016804
26.08348 13.28225 0.57225 0.025213 -0.042482 -0.058911
26.63287 12.01791 0.79105 0.017067 -0.044972 0.005305
25.81569 10.88988 0.79943 -0.000205 0.055486 -0.046121
27.77774 14.59876 39.50499 0.010529 -0.009837 -0.050217
27.48017 15.54431 38.52069 0.010343 0.020744 0.023560
28.39219 15.77740 37.49136 0.011003 -0.016022 -0.032474
29.59222 15.06393 37.43376 -0.029396 -0.016769 0.032562
29.88811 14.12947 38.42994 -0.029196 0.026362 -0.039392
28.98725 13.89948 39.47358 0.024213 0.035527 0.008179
19.69590 4.32771 0.78055 0.049326 0.021049 0.028066
23.59940 9.85003 0.62596 0.039746 -0.009512 0.026157
26.85256 14.43893 0.54011 -0.024495 0.066021 0.101778
18.17033 5.77705 39.76246 0.060193 0.023380 0.006870
21.60368 3.41827 1.78849 -0.003261 0.062306 -0.009874
21.69353 10.65610 39.48288 -0.036382 -0.024405 -0.013612
24.99596 8.35836 1.82282 -0.043373 -0.045017 -0.016187
23.51406 5.79476 1.84093 -0.010510 -0.031720 0.018200
19.78543 8.35448 39.50910 0.005640 -0.022668 0.009777
22.80431 12.42657 0.30567 -0.032001 -0.047935 0.028742
24.27968 14.41005 0.28140 -0.004299 -0.019867 -0.019109
27.70076 11.90220 0.97473 -0.029102 -0.010943 -0.061787
26.26208 9.91620 0.97320 -0.003971 -0.036188 -0.007032
26.53983 16.09551 38.57227 -0.009328 -0.028498 0.028175
28.15579 16.51843 36.72590 0.010003 0.008293 -0.026965
30.82875 13.57487 38.40316 -0.006907 0.024747 -0.002977
29.23637 13.19916 0.26931 0.007921 -0.012094 0.009832
19.09594 3.50562 0.83140 0.040101 0.035786 -0.016500
30.29152 15.24158 36.61654 0.052317 -0.001278 -0.007704
-----------------------------------------------------------------------------------
total drift: 0.010682 -0.028097 0.063907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3803802255 eV
energy without entropy= -292.3920678132 energy(sigma->0) = -292.38427609
d Force = 0.1527142E-02[ 0.133E-02, 0.173E-02] d Energy = 0.1550978E-02-0.238E-04
d Force = 0.2557381E+01[ 0.258E+01, 0.254E+01] d Ewald = 0.2557382E+01-0.121E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001551 1 .order -0.001527 -0.001727 -0.001327
(g-gl).g = 0.125E-01 g.g = 0.130E-01 gl.gl = 0.928E-02
g(Force) = 0.130E-01 g(Stress)= 0.000E+00 ortho = 0.157E-03
gamma = 1.34203
trial = 0.13092
opt step = 0.52368 (harmonic = 0.56482) maximal distance =0.02768694
next E = -292.382555 (d E = -0.00373)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1128167E-01 (-0.8999159E+00)
number of electron 140.0000040 magnetization
augmentation part 5.9269941 magnetization
free energy = -0.292369094790E+03 energy without entropy= -0.292380762182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1320149E-01 (-0.1863266E-01)
number of electron 140.0000040 magnetization
augmentation part 5.9257288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
1.0051
free energy = -0.292382296278E+03 energy without entropy= -0.292393946812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6521785E-03 (-0.4504114E-03)
number of electron 140.0000040 magnetization
augmentation part 5.9254803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
1.0067 2.0793
free energy = -0.292381644100E+03 energy without entropy= -0.292393300918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1123598E-02 (-0.2913915E-03)
number of electron 140.0000040 magnetization
augmentation part 5.9263898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.2370 0.9624 0.9624
free energy = -0.292382767698E+03 energy without entropy= -0.292394435811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4705022E-04 (-0.5805398E-04)
number of electron 140.0000040 magnetization
augmentation part 5.9259732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.3497 0.8124 1.2016 1.2016
free energy = -0.292382814748E+03 energy without entropy= -0.292394478618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1616340E-04 (-0.1698669E-04)
number of electron 140.0000040 magnetization
augmentation part 5.9256084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
2.2959 1.1565 1.1565 0.9777 0.9777
free energy = -0.292382830912E+03 energy without entropy= -0.292394492142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3410768E-05 (-0.2298187E-05)
number of electron 140.0000040 magnetization
augmentation part 5.9256084 magnetization
free energy = -0.292382834322E+03 energy without entropy= -0.292394496749E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3662 2 -60.4668 3 -60.4669 4 -62.3633 5 -60.3516
6 -60.4580 7 -60.4709 8 -60.3591 9 -62.3645 10 -62.3596
11 -60.3949 12 -59.2358 13 -59.1391 14 -60.5138 15 -59.1837
16 -59.2235 17 -60.4082 18 -59.0029 19 -59.0318 20 -58.9417
21 -59.0596 22 -59.0677 23 -75.5985 24 -75.8700 25 -81.5424
26 -80.9653 27 -80.9584 28 -81.0205 29 -81.0329 30 -43.2096
31 -43.2042 32 -42.3512 33 -42.4196 34 -42.5689 35 -42.3570
36 -42.3411 37 -42.2649 38 -42.2987 39 -42.5159 40 -45.4466
41 -42.2229
E-fermi : -5.6998 XC(G=0): -0.1254 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4424 2.00000
2 -27.3430 2.00000
3 -26.9628 2.00000
4 -26.9607 2.00000
5 -26.8760 2.00000
6 -24.7599 2.00000
7 -24.5129 2.00000
8 -22.8613 2.00000
9 -21.7778 2.00000
10 -21.3962 2.00000
11 -20.6932 2.00000
12 -20.1326 2.00000
13 -19.2731 2.00000
14 -18.9579 2.00000
15 -18.7193 2.00000
16 -18.5096 2.00000
17 -17.6538 2.00000
18 -17.6062 2.00000
19 -16.8170 2.00000
20 -16.1215 2.00000
21 -15.9536 2.00000
22 -15.3680 2.00000
23 -15.2682 2.00000
24 -15.1055 2.00000
25 -14.9707 2.00000
26 -14.4098 2.00000
27 -13.7807 2.00000
28 -13.6754 2.00000
29 -13.2831 2.00000
30 -12.8986 2.00000
31 -12.5264 2.00000
32 -12.3988 2.00000
33 -12.2007 2.00000
34 -11.9632 2.00000
35 -11.9192 2.00000
36 -11.8425 2.00000
37 -11.8120 2.00000
38 -11.5066 2.00000
39 -11.4039 2.00000
40 -11.2135 2.00000
41 -11.1699 2.00000
42 -11.0328 2.00000
43 -10.9761 2.00000
44 -10.8085 2.00000
45 -10.6843 2.00000
46 -10.5732 2.00000
47 -10.4616 2.00000
48 -10.3899 2.00000
49 -10.3543 2.00000
50 -10.1829 2.00000
51 -10.0911 2.00000
52 -9.8772 2.00000
53 -9.4694 2.00000
54 -9.1443 2.00000
55 -9.0056 2.00000
56 -8.8387 2.00000
57 -8.5495 2.00000
58 -8.0317 2.00000
59 -7.8550 2.00000
60 -7.7749 2.00000
61 -7.6088 2.00000
62 -7.4043 2.00000
63 -7.2590 2.00000
64 -7.1310 2.00000
65 -6.7659 2.00000
66 -6.7183 2.00000
67 -6.6536 2.00000
68 -6.5579 2.00000
69 -6.3100 2.00014
70 -5.8681 1.99986
71 -4.2827 -0.00000
72 -3.2633 -0.00000
73 -2.9640 -0.00000
74 -1.7147 -0.00000
75 -1.5510 -0.00000
76 -1.3541 -0.00000
77 -1.3187 -0.00000
78 -0.8067 -0.00000
79 -0.5961 -0.00000
80 -0.4508 -0.00000
81 -0.2469 0.00000
82 -0.1826 0.00000
83 -0.1641 0.00000
84 -0.1157 0.00000
85 -0.0533 0.00000
86 -0.0381 0.00000
87 0.0089 0.00000
88 0.0441 0.00000
89 0.0744 0.00000
90 0.0938 0.00000
91 0.0998 0.00000
92 0.1106 0.00000
93 0.1186 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.004 0.019
-0.000 -0.000 -0.003 8.951 0.009 0.004 -19.675 -0.013
0.009 0.012 -0.010 0.009 8.963 0.019 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.981 -4.275 -0.069 -0.185 -0.561 -0.012 -0.042 -0.126
-4.275 2.189 0.096 0.107 0.370 0.009 0.027 0.080
-0.069 0.096 1.590 -0.147 0.005 0.148 -0.027 -0.011
-0.185 0.107 -0.147 1.268 0.290 -0.027 0.101 0.049
-0.561 0.370 0.005 0.290 1.904 -0.011 0.049 0.197
-0.012 0.009 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10240.08818 11768.69112 153.12821 4851.26184 -3526.70757 787.46753
Hartree 11151.93690 12801.67891 3142.77570 4666.14944 -2645.92525 329.27867
E(xc) -555.11224 -556.16654 -564.34499 -0.36609 -4.09296 2.44976
Local -22890.68129-26110.59609 -4947.53782 -9551.07620 6096.61940 -1072.69232
n-local -261.09560 -259.41401 -247.05479 3.61466 6.53234 -8.01050
augment 27.60075 29.48373 27.17088 1.69644 0.53138 0.18118
Kinetic 2278.62230 2317.59992 2426.96605 28.81483 72.69242 -38.90482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2411337 -7.3231116 -7.4968908 0.0949337 -0.3502385 -0.2304903
in kB -0.1812747 -0.1833269 -0.1876773 0.0023766 -0.0087679 -0.0057701
external PRESSURE = -0.1840930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.432E+02 0.302E+02 -.108E+03 -.397E+02 -.304E+02 -.254E+01 -.360E+01 0.182E+00 -.122E-02 0.536E-03 -.966E-03
0.120E+03 -.797E+00 0.504E+02 -.120E+03 0.172E+01 -.508E+02 0.278E+00 -.987E+00 0.460E+00 -.115E-02 -.271E-03 0.120E-03
-.424E+02 0.111E+03 -.502E+02 0.434E+02 -.111E+03 0.506E+02 -.103E+01 -.176E-01 -.427E+00 -.169E-02 -.128E-03 0.927E-03
0.442E+01 0.118E+03 -.347E+02 -.192E+01 -.115E+03 0.346E+02 -.253E+01 -.353E+01 0.105E+00 -.525E-03 0.107E-02 -.105E-03
-.142E+03 0.164E+03 -.109E+03 0.144E+03 -.166E+03 0.111E+03 -.243E+01 0.169E+01 -.149E+01 -.148E-02 0.229E-03 0.210E-02
-.512E+02 0.992E+02 -.549E+02 0.515E+02 -.100E+03 0.552E+02 -.268E+00 0.115E+01 -.467E+00 -.158E-02 0.226E-03 0.171E-02
0.115E+03 -.167E+02 0.538E+02 -.116E+03 0.166E+02 -.542E+02 0.114E+01 0.175E+00 0.443E+00 -.122E-02 0.280E-03 0.123E-02
0.205E+03 -.770E+02 0.109E+03 -.207E+03 0.786E+02 -.110E+03 0.246E+01 -.160E+01 0.150E+01 -.695E-03 -.110E-02 0.761E-03
0.979E+02 -.769E+01 0.445E+02 -.100E+03 0.392E+01 -.443E+02 0.211E+01 0.385E+01 -.265E+00 -.138E-02 0.250E-02 0.719E-03
-.353E+02 0.844E+02 -.497E+02 0.323E+02 -.876E+02 0.494E+02 0.286E+01 0.325E+01 0.329E+00 0.496E-04 0.102E-02 0.823E-03
-.202E+02 -.477E+02 -.934E+01 0.241E+02 0.532E+02 0.915E+01 -.387E+01 -.540E+01 0.249E+00 0.124E-02 0.213E-02 0.113E-02
0.161E+03 -.152E+03 -.267E+01 -.163E+03 0.153E+03 0.269E+01 0.242E+01 -.112E+01 -.571E-01 0.355E-04 0.210E-02 0.391E-02
0.133E+03 -.211E+03 -.284E+01 -.134E+03 0.212E+03 0.239E+01 0.748E+00 -.146E+01 0.496E+00 0.111E-02 0.231E-02 0.237E-02
-.327E+01 -.554E+02 -.568E+02 -.579E+00 0.499E+02 0.565E+02 0.382E+01 0.555E+01 0.194E+00 0.248E-02 0.370E-02 -.101E-02
-.200E+03 0.517E+02 -.709E+02 0.201E+03 -.520E+02 0.714E+02 -.142E+01 0.365E+00 -.509E+00 0.214E-02 0.148E-02 -.334E-02
-.171E+03 0.964E+02 -.368E+02 0.173E+03 -.983E+02 0.371E+02 -.176E+01 0.197E+01 -.314E+00 0.181E-02 0.384E-03 -.238E-02
-.770E+02 -.953E+02 0.103E+02 0.814E+02 0.961E+02 -.158E+02 -.441E+01 -.777E+00 0.540E+01 -.865E-03 -.592E-03 0.278E-02
0.813E+02 -.199E+03 0.846E+02 -.825E+02 0.200E+03 -.850E+02 0.126E+01 -.861E+00 0.433E+00 -.466E-03 -.110E-02 0.125E-02
-.174E+02 -.183E+03 0.182E+03 0.175E+02 0.183E+03 -.183E+03 -.156E+00 -.702E+00 0.826E+00 0.286E-03 0.952E-03 0.115E-02
-.177E+03 -.711E+02 0.179E+03 0.178E+03 0.712E+02 -.180E+03 -.708E+00 -.122E+00 0.911E+00 0.200E-02 0.209E-02 0.240E-02
-.242E+03 0.502E+02 0.496E+02 0.243E+03 -.505E+02 -.500E+02 -.106E+01 0.303E+00 0.388E+00 0.200E-02 0.291E-02 0.419E-02
-.188E+03 0.616E+02 -.708E+02 0.189E+03 -.623E+02 0.716E+02 -.900E+00 0.793E+00 -.780E+00 0.773E-03 0.214E-02 0.241E-02
0.208E+03 0.292E+03 -.100E+02 -.209E+03 -.294E+03 0.969E+01 0.122E+01 0.198E+01 0.376E+00 -.140E-02 -.124E-02 -.188E-02
-.268E+02 -.515E+02 -.347E+01 0.279E+02 0.532E+02 0.322E+01 -.112E+01 -.169E+01 0.256E+00 -.554E-03 0.272E-02 0.221E-02
-.266E+02 -.296E+03 -.234E+03 0.207E+02 0.327E+03 0.263E+03 0.591E+01 -.316E+02 -.281E+02 -.598E-03 0.153E-02 -.180E-02
0.472E+03 0.378E+01 0.174E+03 -.522E+03 0.738E+01 -.196E+03 0.505E+02 -.112E+02 0.221E+02 -.481E-03 -.176E-02 -.149E-02
-.156E+03 0.435E+03 -.194E+03 0.184E+03 -.478E+03 0.217E+03 -.280E+02 0.426E+02 -.237E+02 -.112E-02 -.496E-03 -.144E-02
0.331E+03 -.298E+03 0.261E+03 -.359E+03 0.338E+03 -.288E+03 0.279E+02 -.400E+02 0.271E+02 0.405E-03 0.134E-02 0.149E-02
-.380E+03 0.199E+03 -.288E+03 0.426E+03 -.211E+03 0.317E+03 -.465E+02 0.121E+02 -.285E+02 -.256E-02 0.296E-02 0.566E-02
-.677E+02 0.611E+02 -.472E+02 0.720E+02 -.640E+02 0.499E+02 -.437E+01 0.293E+01 -.273E+01 0.240E-04 -.515E-04 0.166E-03
0.813E+02 -.419E+02 0.468E+02 -.856E+02 0.448E+02 -.495E+02 0.429E+01 -.299E+01 0.273E+01 -.259E-03 -.709E-04 0.192E-03
0.807E+02 -.553E+02 0.386E+01 -.866E+02 0.559E+02 -.467E+01 0.588E+01 -.699E+00 0.844E+00 -.546E-04 0.436E-03 0.621E-03
0.523E+02 -.901E+02 0.485E+01 -.545E+02 0.954E+02 -.558E+01 0.222E+01 -.529E+01 0.712E+00 0.284E-03 0.351E-03 0.428E-03
-.897E+02 0.253E+02 -.299E+02 0.954E+02 -.260E+02 0.308E+02 -.566E+01 0.652E+00 -.977E+00 0.448E-03 0.389E-03 -.370E-03
-.741E+02 0.583E+02 -.119E+02 0.765E+02 -.637E+02 0.130E+02 -.243E+01 0.540E+01 -.103E+01 0.661E-03 0.702E-04 -.573E-03
0.598E+02 -.716E+02 0.167E+02 -.648E+02 0.744E+02 -.164E+02 0.498E+01 -.289E+01 -.285E+00 -.392E-05 -.104E-03 0.388E-03
0.819E+01 -.675E+02 0.676E+02 -.941E+01 0.714E+02 -.716E+02 0.124E+01 -.391E+01 0.401E+01 0.767E-04 0.134E-03 0.264E-03
-.884E+02 0.338E+02 0.962E+01 0.933E+02 -.366E+02 -.975E+01 -.498E+01 0.287E+01 0.120E+00 0.232E-03 0.306E-03 0.791E-03
-.611E+02 0.410E+02 -.532E+02 0.625E+02 -.447E+02 0.575E+02 -.137E+01 0.368E+01 -.425E+01 0.701E-04 0.263E-03 0.369E-03
0.741E+02 0.102E+03 -.552E+01 -.785E+02 -.108E+03 0.586E+01 0.439E+01 0.602E+01 -.358E+00 -.585E-03 -.363E-03 -.374E-04
-.631E+02 -.210E+02 0.688E+02 0.668E+02 0.219E+02 -.730E+02 -.368E+01 -.960E+00 0.430E+01 0.263E-03 0.268E-03 0.540E-03
-----------------------------------------------------------------------------------------------
-.443E+01 0.240E+02 0.199E+02 0.000E+00 0.554E-12 0.142E-12 0.446E+01 -.241E+02 -.199E+02 -.349E-02 0.296E-01 0.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27296 5.54776 0.23608 0.018244 -0.102050 0.002842
20.44906 6.46177 0.38897 0.017344 -0.067690 0.057619
21.48270 5.74904 1.02672 -0.023552 0.021589 -0.045884
21.00960 4.34879 1.27056 -0.029210 -0.003106 0.022344
22.70683 6.33571 1.35008 -0.112849 -0.038189 0.024809
22.82194 7.67555 0.99295 0.023255 0.078011 -0.075528
21.80917 8.37463 0.32932 -0.024239 0.065665 -0.005977
20.58064 7.79660 0.01058 0.065643 0.040762 -0.016424
22.29228 9.76137 0.06789 -0.018617 0.081291 -0.033609
23.95777 8.60720 1.22834 -0.083545 0.009726 0.034955
24.42585 11.01219 0.62150 0.017422 0.096068 0.057532
23.87064 12.29518 0.46170 0.057417 0.001114 -0.031956
24.70204 13.41351 0.42681 -0.010515 -0.022503 0.041604
26.08509 13.27815 0.56678 -0.019093 0.010316 -0.089349
26.63479 12.01305 0.78041 -0.006962 -0.010060 0.013361
25.81502 10.88769 0.79537 -0.023135 0.015307 -0.059218
27.78085 14.59993 39.49738 -0.034006 -0.040939 -0.024612
27.47958 15.54417 38.51285 0.017111 0.006132 0.054868
28.39265 15.78203 37.48675 0.018599 0.004702 -0.085514
29.59500 15.07215 37.43061 0.011015 0.020636 0.006605
29.89513 14.14176 38.42915 -0.021399 0.025451 -0.059800
28.99385 13.90610 39.47015 -0.025394 0.086199 -0.004579
19.69607 4.32235 0.77616 0.050191 0.026842 0.028724
23.59702 9.84891 0.63289 0.008380 -0.021767 0.008999
26.85157 14.43648 0.52940 0.003338 0.065051 0.102405
18.17118 5.77398 39.76003 0.045714 0.003289 0.008985
21.60417 3.41277 1.78443 -0.042715 0.083543 -0.028879
21.69671 10.65267 39.48046 -0.000133 -0.100222 0.028251
24.98425 8.36379 1.84210 0.064139 -0.064700 0.033309
23.51003 5.79483 1.85226 -0.016449 -0.020050 0.010490
19.78542 8.34956 39.50585 0.022522 -0.028993 0.020362
22.80143 12.42674 0.32318 -0.033432 -0.048216 0.030518
24.27902 14.41010 0.29012 0.000616 -0.017189 -0.020595
27.70268 11.89510 0.95810 -0.003503 -0.010119 -0.063046
26.25952 9.91334 0.96635 0.015211 -0.058818 -0.003073
26.53667 16.09046 38.56419 -0.014279 -0.023388 0.026701
28.15562 16.52527 36.72214 0.017809 -0.022044 -0.009179
30.84010 13.59563 38.40746 0.009477 0.009372 -0.014050
29.24413 13.20913 0.26654 0.018898 -0.043029 0.045149
19.09725 3.50050 0.82502 0.015548 0.002756 -0.015669
30.29608 15.25437 36.61415 0.025134 -0.010750 0.026511
-----------------------------------------------------------------------------------
total drift: 0.021853 -0.024919 0.058311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3828343224 eV
energy without entropy= -292.3944967492 energy(sigma->0) = -292.38672180
d Force = 0.2454119E-02[ 0.927E-03, 0.398E-02] d Energy = 0.2454097E-02 0.226E-07
d Force = 0.7900080E+01[ 0.807E+01, 0.773E+01] d Ewald = 0.7900120E+01-0.404E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1114730E-02 (-0.8307577E-01)
number of electron 140.0000038 magnetization
augmentation part 5.9262363 magnetization
free energy = -0.292381716182E+03 energy without entropy= -0.292393374250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1181019E-02 (-0.1717386E-02)
number of electron 140.0000038 magnetization
augmentation part 5.9256575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.0182
free energy = -0.292382897201E+03 energy without entropy= -0.292394549978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4168520E-04 (-0.4205955E-04)
number of electron 140.0000038 magnetization
augmentation part 5.9257337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
1.0059 2.0865
free energy = -0.292382855515E+03 energy without entropy= -0.292394510081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1137667E-03 (-0.2655014E-04)
number of electron 140.0000038 magnetization
augmentation part 5.9260029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.2427 0.9562 0.9562
free energy = -0.292382969282E+03 energy without entropy= -0.292394626961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9420581E-05 (-0.5298829E-05)
number of electron 140.0000038 magnetization
augmentation part 5.9260029 magnetization
free energy = -0.292382978703E+03 energy without entropy= -0.292394635241E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3665 2 -60.4653 3 -60.4663 4 -62.3629 5 -60.3501
6 -60.4558 7 -60.4700 8 -60.3580 9 -62.3630 10 -62.3573
11 -60.3948 12 -59.2369 13 -59.1400 14 -60.5161 15 -59.1850
16 -59.2248 17 -60.4096 18 -59.0034 19 -59.0325 20 -58.9427
21 -59.0603 22 -59.0691 23 -75.6013 24 -75.8704 25 -81.5442
26 -80.9647 27 -80.9560 28 -81.0160 29 -81.0311 30 -43.2069
31 -43.2008 32 -42.3514 33 -42.4207 34 -42.5723 35 -42.3601
36 -42.3428 37 -42.2630 38 -42.3009 39 -42.5215 40 -45.4523
41 -42.2200
E-fermi : -5.6976 XC(G=0): -0.1251 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4421 2.00000
2 -27.3425 2.00000
3 -26.9597 2.00000
4 -26.9588 2.00000
5 -26.8739 2.00000
6 -24.7601 2.00000
7 -24.5155 2.00000
8 -22.8611 2.00000
9 -21.7772 2.00000
10 -21.3977 2.00000
11 -20.6918 2.00000
12 -20.1316 2.00000
13 -19.2739 2.00000
14 -18.9583 2.00000
15 -18.7224 2.00000
16 -18.5097 2.00000
17 -17.6508 2.00000
18 -17.6060 2.00000
19 -16.8168 2.00000
20 -16.1237 2.00000
21 -15.9542 2.00000
22 -15.3691 2.00000
23 -15.2666 2.00000
24 -15.1078 2.00000
25 -14.9703 2.00000
26 -14.4102 2.00000
27 -13.7813 2.00000
28 -13.6761 2.00000
29 -13.2852 2.00000
30 -12.8946 2.00000
31 -12.5267 2.00000
32 -12.3990 2.00000
33 -12.2013 2.00000
34 -11.9622 2.00000
35 -11.9177 2.00000
36 -11.8399 2.00000
37 -11.8136 2.00000
38 -11.5070 2.00000
39 -11.4038 2.00000
40 -11.2134 2.00000
41 -11.1675 2.00000
42 -11.0299 2.00000
43 -10.9764 2.00000
44 -10.8081 2.00000
45 -10.6827 2.00000
46 -10.5752 2.00000
47 -10.4598 2.00000
48 -10.3921 2.00000
49 -10.3533 2.00000
50 -10.1829 2.00000
51 -10.0894 2.00000
52 -9.8741 2.00000
53 -9.4693 2.00000
54 -9.1448 2.00000
55 -9.0070 2.00000
56 -8.8380 2.00000
57 -8.5509 2.00000
58 -8.0299 2.00000
59 -7.8536 2.00000
60 -7.7744 2.00000
61 -7.6088 2.00000
62 -7.4017 2.00000
63 -7.2575 2.00000
64 -7.1325 2.00000
65 -6.7649 2.00000
66 -6.7183 2.00000
67 -6.6529 2.00000
68 -6.5603 2.00000
69 -6.3113 2.00013
70 -5.8660 1.99987
71 -4.2804 -0.00000
72 -3.2611 -0.00000
73 -2.9621 -0.00000
74 -1.7147 -0.00000
75 -1.5518 -0.00000
76 -1.3557 -0.00000
77 -1.3201 -0.00000
78 -0.8057 -0.00000
79 -0.5961 -0.00000
80 -0.4497 -0.00000
81 -0.2469 0.00000
82 -0.1812 0.00000
83 -0.1644 0.00000
84 -0.1165 0.00000
85 -0.0528 0.00000
86 -0.0374 0.00000
87 0.0093 0.00000
88 0.0444 0.00000
89 0.0749 0.00000
90 0.0944 0.00000
91 0.1003 0.00000
92 0.1108 0.00000
93 0.1191 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.963
0.011 0.014 8.946 -0.003 -0.010 -19.661 0.005 0.020
-0.000 -0.000 -0.003 8.951 0.009 0.005 -19.675 -0.013
0.009 0.012 -0.010 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.982 -4.276 -0.069 -0.185 -0.561 -0.012 -0.042 -0.126
-4.276 2.190 0.096 0.107 0.370 0.009 0.027 0.080
-0.069 0.096 1.591 -0.147 0.005 0.148 -0.027 -0.011
-0.185 0.107 -0.147 1.268 0.290 -0.027 0.101 0.049
-0.561 0.370 0.005 0.290 1.904 -0.011 0.049 0.197
-0.012 0.009 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10236.21831 11766.48189 156.74027 4853.53044 -3528.27462 788.33063
Hartree 11148.60262 12799.98429 3145.38170 4667.67689 -2647.06348 329.93431
E(xc) -555.11120 -556.16701 -564.33806 -0.36224 -4.09460 2.45071
Local -22883.51433-26106.70801 -4953.68573 -9554.80264 6099.23316 -1074.21430
n-local -261.09151 -259.40549 -247.07356 3.60732 6.52533 -8.02559
augment 27.60479 29.48535 27.17350 1.69716 0.53635 0.18278
Kinetic 2278.64333 2317.56792 2426.93290 28.72023 72.78600 -38.87681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2481323 -7.3612014 -7.4691252 0.0671556 -0.3518545 -0.2182786
in kB -0.1814499 -0.1842805 -0.1869822 0.0016812 -0.0088083 -0.0054644
external PRESSURE = -0.1842375 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.433E+02 0.302E+02 -.108E+03 -.398E+02 -.304E+02 -.254E+01 -.360E+01 0.177E+00 -.241E-03 -.329E-02 -.453E-03
0.120E+03 -.718E+00 0.504E+02 -.120E+03 0.162E+01 -.507E+02 0.284E+00 -.998E+00 0.467E+00 -.152E-02 -.767E-03 0.367E-03
-.424E+02 0.111E+03 -.504E+02 0.434E+02 -.111E+03 0.508E+02 -.104E+01 -.643E-02 -.437E+00 -.121E-02 -.105E-02 0.262E-02
0.442E+01 0.118E+03 -.348E+02 -.190E+01 -.115E+03 0.347E+02 -.252E+01 -.352E+01 0.992E-01 -.256E-02 -.141E-02 -.117E-02
-.142E+03 0.164E+03 -.109E+03 0.144E+03 -.166E+03 0.111E+03 -.244E+01 0.168E+01 -.149E+01 -.107E-02 0.184E-02 0.490E-02
-.512E+02 0.990E+02 -.552E+02 0.515E+02 -.100E+03 0.556E+02 -.262E+00 0.116E+01 -.478E+00 -.201E-02 0.129E-02 0.587E-02
0.115E+03 -.168E+02 0.539E+02 -.116E+03 0.167E+02 -.543E+02 0.114E+01 0.185E+00 0.448E+00 -.678E-03 -.185E-03 0.363E-02
0.205E+03 -.770E+02 0.109E+03 -.207E+03 0.787E+02 -.111E+03 0.245E+01 -.160E+01 0.149E+01 -.521E-03 -.208E-03 0.973E-03
0.980E+02 -.769E+01 0.447E+02 -.100E+03 0.394E+01 -.445E+02 0.211E+01 0.386E+01 -.266E+00 0.109E-02 0.105E-02 0.304E-02
-.351E+02 0.845E+02 -.498E+02 0.321E+02 -.877E+02 0.495E+02 0.286E+01 0.325E+01 0.337E+00 -.200E-02 0.338E-02 0.594E-02
-.203E+02 -.478E+02 -.934E+01 0.242E+02 0.533E+02 0.913E+01 -.388E+01 -.539E+01 0.260E+00 0.181E-03 0.183E-03 0.269E-02
0.161E+03 -.152E+03 -.329E+01 -.163E+03 0.153E+03 0.332E+01 0.242E+01 -.112E+01 -.739E-01 -.131E-02 0.139E-02 0.570E-02
0.133E+03 -.211E+03 -.307E+01 -.134E+03 0.212E+03 0.262E+01 0.750E+00 -.147E+01 0.504E+00 -.149E-02 0.113E-02 0.287E-02
-.345E+01 -.552E+02 -.566E+02 -.396E+00 0.497E+02 0.563E+02 0.382E+01 0.557E+01 0.180E+00 -.178E-02 -.394E-02 -.208E-02
-.200E+03 0.517E+02 -.702E+02 0.201E+03 -.521E+02 0.707E+02 -.143E+01 0.374E+00 -.500E+00 0.171E-02 -.205E-02 -.492E-02
-.171E+03 0.964E+02 -.365E+02 0.173E+03 -.984E+02 0.368E+02 -.175E+01 0.196E+01 -.314E+00 0.196E-02 -.425E-03 -.276E-02
-.770E+02 -.951E+02 0.103E+02 0.813E+02 0.959E+02 -.157E+02 -.443E+01 -.790E+00 0.540E+01 0.389E-02 0.146E-02 -.470E-02
0.815E+02 -.198E+03 0.848E+02 -.827E+02 0.199E+03 -.851E+02 0.126E+01 -.861E+00 0.440E+00 0.130E-02 0.910E-04 -.268E-02
-.173E+02 -.183E+03 0.182E+03 0.175E+02 0.183E+03 -.183E+03 -.157E+00 -.701E+00 0.816E+00 0.965E-03 0.120E-02 0.121E-02
-.177E+03 -.711E+02 0.179E+03 0.178E+03 0.712E+02 -.180E+03 -.699E+00 -.114E+00 0.911E+00 0.174E-02 0.436E-02 0.337E-02
-.242E+03 0.499E+02 0.494E+02 0.243E+03 -.502E+02 -.499E+02 -.106E+01 0.296E+00 0.385E+00 0.342E-02 0.611E-02 0.384E-02
-.188E+03 0.616E+02 -.710E+02 0.189E+03 -.623E+02 0.718E+02 -.912E+00 0.800E+00 -.781E+00 0.357E-02 0.388E-02 0.973E-03
0.208E+03 0.292E+03 -.972E+01 -.209E+03 -.294E+03 0.937E+01 0.122E+01 0.199E+01 0.389E+00 0.174E-03 -.322E-02 -.289E-02
-.267E+02 -.517E+02 -.359E+01 0.278E+02 0.533E+02 0.334E+01 -.112E+01 -.171E+01 0.247E+00 0.617E-04 0.188E-02 0.700E-02
-.265E+02 -.295E+03 -.234E+03 0.205E+02 0.327E+03 0.262E+03 0.599E+01 -.316E+02 -.281E+02 -.158E-02 0.281E-04 -.683E-02
0.471E+03 0.368E+01 0.174E+03 -.522E+03 0.752E+01 -.196E+03 0.505E+02 -.112E+02 0.221E+02 -.145E-03 -.289E-02 -.362E-02
-.156E+03 0.435E+03 -.193E+03 0.184E+03 -.478E+03 0.217E+03 -.281E+02 0.426E+02 -.237E+02 -.837E-03 -.106E-02 -.550E-02
0.330E+03 -.298E+03 0.261E+03 -.358E+03 0.338E+03 -.288E+03 0.279E+02 -.400E+02 0.272E+02 0.431E-03 0.230E-02 -.217E-02
-.379E+03 0.198E+03 -.289E+03 0.426E+03 -.210E+03 0.318E+03 -.465E+02 0.120E+02 -.287E+02 -.141E-01 0.875E-02 0.197E-01
-.676E+02 0.611E+02 -.473E+02 0.720E+02 -.640E+02 0.500E+02 -.436E+01 0.293E+01 -.273E+01 -.226E-03 0.251E-03 0.421E-03
0.813E+02 -.418E+02 0.468E+02 -.855E+02 0.448E+02 -.496E+02 0.429E+01 -.299E+01 0.273E+01 -.394E-03 0.755E-04 0.753E-04
0.808E+02 -.552E+02 0.361E+01 -.867E+02 0.559E+02 -.441E+01 0.588E+01 -.700E+00 0.832E+00 0.307E-04 0.356E-03 0.869E-03
0.523E+02 -.901E+02 0.471E+01 -.545E+02 0.954E+02 -.544E+01 0.222E+01 -.529E+01 0.704E+00 -.226E-03 0.337E-03 0.417E-03
-.898E+02 0.254E+02 -.297E+02 0.955E+02 -.261E+02 0.306E+02 -.567E+01 0.657E+00 -.968E+00 0.236E-03 -.129E-03 -.538E-03
-.741E+02 0.584E+02 -.118E+02 0.765E+02 -.638E+02 0.128E+02 -.243E+01 0.541E+01 -.103E+01 0.411E-03 0.376E-03 -.517E-03
0.599E+02 -.715E+02 0.167E+02 -.649E+02 0.743E+02 -.164E+02 0.499E+01 -.288E+01 -.285E+00 0.335E-03 -.613E-04 -.167E-03
0.820E+01 -.675E+02 0.675E+02 -.943E+01 0.714E+02 -.715E+02 0.124E+01 -.390E+01 0.401E+01 0.310E-03 -.341E-03 0.734E-03
-.885E+02 0.336E+02 0.950E+01 0.935E+02 -.364E+02 -.963E+01 -.499E+01 0.286E+01 0.111E+00 0.187E-03 0.752E-03 0.754E-03
-.610E+02 0.409E+02 -.533E+02 0.624E+02 -.447E+02 0.576E+02 -.138E+01 0.368E+01 -.425E+01 0.513E-03 0.137E-03 0.471E-03
0.741E+02 0.102E+03 -.544E+01 -.785E+02 -.108E+03 0.578E+01 0.439E+01 0.603E+01 -.353E+00 0.511E-03 0.765E-03 -.209E-03
-.631E+02 -.210E+02 0.687E+02 0.668E+02 0.220E+02 -.730E+02 -.368E+01 -.966E+00 0.429E+01 0.976E-05 0.422E-03 0.925E-03
-----------------------------------------------------------------------------------------------
-.439E+01 0.241E+02 0.199E+02 0.426E-13 0.508E-12 0.114E-12 0.443E+01 -.241E+02 -.199E+02 -.109E-01 0.228E-01 0.382E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27295 5.54612 0.23557 0.020381 -0.078063 -0.004311
20.44866 6.46097 0.38907 0.032993 -0.100689 0.076100
21.48222 5.74784 1.02795 -0.034819 0.043931 -0.058414
21.00896 4.34722 1.26991 -0.000644 -0.004884 0.034994
22.70597 6.33558 1.35250 -0.127249 -0.073499 0.032421
22.82035 7.67492 0.99566 0.043736 0.114819 -0.085635
21.80862 8.37365 0.33028 -0.023005 0.072481 -0.004167
20.58046 7.79548 0.01072 0.055211 0.051822 -0.025634
22.29234 9.76016 0.06868 -0.036887 0.112497 -0.053156
23.95592 8.60791 1.23184 -0.108930 -0.010717 0.032260
24.42545 11.01143 0.62273 0.010510 0.123345 0.057743
23.87003 12.29500 0.46489 0.071677 0.001644 -0.037287
24.70186 13.41338 0.42801 -0.003496 -0.048551 0.049971
26.08558 13.27691 0.56513 -0.033314 0.026147 -0.097174
26.63537 12.01158 0.77718 -0.014569 0.002049 0.017260
25.81482 10.88702 0.79414 -0.030345 0.003680 -0.061499
27.78179 14.60029 39.49507 -0.047756 -0.050496 -0.016862
27.47940 15.54413 38.51048 0.017769 0.002981 0.064974
28.39279 15.78344 37.48535 0.020384 0.013098 -0.103951
29.59584 15.07464 37.42965 0.024277 0.030779 -0.001678
29.89726 14.14549 38.42891 -0.020160 0.022511 -0.065127
28.99586 13.90811 39.46911 -0.042912 0.099052 -0.007211
19.69612 4.32072 0.77483 0.050359 0.030258 0.029546
23.59630 9.84857 0.63499 -0.001163 -0.024630 0.003112
26.85127 14.43574 0.52614 0.012256 0.057955 0.094984
18.17143 5.77305 39.75929 0.042030 -0.002527 0.010333
21.60432 3.41110 1.78320 -0.053811 0.089469 -0.032836
21.69768 10.65163 39.47972 0.011728 -0.124265 0.042937
24.98069 8.36544 1.84796 0.097630 -0.071230 0.045867
23.50881 5.79486 1.85570 -0.018171 -0.016482 0.008435
19.78541 8.34806 39.50486 0.027808 -0.030912 0.024031
22.80056 12.42680 0.32849 -0.033750 -0.048116 0.031251
24.27882 14.41011 0.29276 0.002157 -0.016200 -0.020782
27.70326 11.89294 0.95304 0.004470 -0.009760 -0.063053
26.25875 9.91248 0.96428 0.021123 -0.065874 -0.001535
26.53571 16.08892 38.56173 -0.015898 -0.021549 0.026571
28.15556 16.52735 36.72100 0.020008 -0.030852 -0.003750
30.84355 13.60194 38.40877 0.014039 0.005042 -0.017022
29.24648 13.21216 0.26570 0.022290 -0.052377 0.056289
19.09765 3.49894 0.82308 0.007068 -0.008353 -0.015005
30.29747 15.25825 36.61343 0.016975 -0.013531 0.037009
-----------------------------------------------------------------------------------
total drift: 0.025291 -0.030923 0.043782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3829787026 eV
energy without entropy= -292.3946352407 energy(sigma->0) = -292.38686422
d Force = 0.1142217E-03[-0.532E-04, 0.282E-03] d Energy = 0.1443803E-03-0.302E-04
d Force = 0.2467003E+01[ 0.248E+01, 0.245E+01] d Ewald = 0.2467004E+01-0.115E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1937114E-02 (-0.2793656E+00)
number of electron 140.0000034 magnetization
augmentation part 5.9267854 magnetization
free energy = -0.292381032168E+03 energy without entropy= -0.292392680694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4093488E-02 (-0.5761494E-02)
number of electron 140.0000034 magnetization
augmentation part 5.9260715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
1.0233
free energy = -0.292385125657E+03 energy without entropy= -0.292396767856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1717357E-03 (-0.1377608E-03)
number of electron 140.0000034 magnetization
augmentation part 5.9262823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
0.9975 2.1259
free energy = -0.292384953921E+03 energy without entropy= -0.292396599281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3528481E-03 (-0.8922580E-04)
number of electron 140.0000034 magnetization
augmentation part 5.9266758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
2.2354 0.9644 0.9644
free energy = -0.292385306769E+03 energy without entropy= -0.292396956280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1195394E-04 (-0.1778858E-04)
number of electron 140.0000034 magnetization
augmentation part 5.9264474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
2.3619 0.8092 1.2153 1.2153
free energy = -0.292385318723E+03 energy without entropy= -0.292396966333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1045373E-04 (-0.5272444E-05)
number of electron 140.0000034 magnetization
augmentation part 5.9262631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
2.3044 1.1663 1.1663 0.9636 0.9636
free energy = -0.292385329177E+03 energy without entropy= -0.292396975714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4035305E-05 (-0.6012467E-06)
number of electron 140.0000034 magnetization
augmentation part 5.9262631 magnetization
free energy = -0.292385333212E+03 energy without entropy= -0.292396980245E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3657 2 -60.4592 3 -60.4600 4 -62.3645 5 -60.3473
6 -60.4516 7 -60.4643 8 -60.3539 9 -62.3621 10 -62.3485
11 -60.3926 12 -59.2398 13 -59.1408 14 -60.5178 15 -59.1865
16 -59.2261 17 -60.4095 18 -59.0054 19 -59.0355 20 -58.9454
21 -59.0625 22 -59.0724 23 -75.6112 24 -75.8665 25 -81.5406
26 -80.9630 27 -80.9597 28 -81.0225 29 -81.0129 30 -43.1967
31 -43.1972 32 -42.3478 33 -42.4194 34 -42.5765 35 -42.3559
36 -42.3436 37 -42.2698 38 -42.3022 39 -42.5165 40 -45.4577
41 -42.2180
E-fermi : -5.6966 XC(G=0): -0.1254 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4399 2.00000
2 -27.3518 2.00000
3 -26.9588 2.00000
4 -26.9484 2.00000
5 -26.8815 2.00000
6 -24.7576 2.00000
7 -24.5294 2.00000
8 -22.8570 2.00000
9 -21.7791 2.00000
10 -21.4005 2.00000
11 -20.6900 2.00000
12 -20.1222 2.00000
13 -19.2740 2.00000
14 -18.9598 2.00000
15 -18.7230 2.00000
16 -18.5107 2.00000
17 -17.6451 2.00000
18 -17.6061 2.00000
19 -16.8179 2.00000
20 -16.1220 2.00000
21 -15.9555 2.00000
22 -15.3712 2.00000
23 -15.2652 2.00000
24 -15.1087 2.00000
25 -14.9687 2.00000
26 -14.4105 2.00000
27 -13.7817 2.00000
28 -13.6746 2.00000
29 -13.2850 2.00000
30 -12.8888 2.00000
31 -12.5263 2.00000
32 -12.3973 2.00000
33 -12.2073 2.00000
34 -11.9581 2.00000
35 -11.9116 2.00000
36 -11.8365 2.00000
37 -11.8127 2.00000
38 -11.5063 2.00000
39 -11.4028 2.00000
40 -11.2145 2.00000
41 -11.1655 2.00000
42 -11.0273 2.00000
43 -10.9750 2.00000
44 -10.8091 2.00000
45 -10.6792 2.00000
46 -10.5755 2.00000
47 -10.4581 2.00000
48 -10.3941 2.00000
49 -10.3552 2.00000
50 -10.1800 2.00000
51 -10.0864 2.00000
52 -9.8710 2.00000
53 -9.4707 2.00000
54 -9.1445 2.00000
55 -9.0066 2.00000
56 -8.8358 2.00000
57 -8.5540 2.00000
58 -8.0260 2.00000
59 -7.8545 2.00000
60 -7.7677 2.00000
61 -7.6115 2.00000
62 -7.3992 2.00000
63 -7.2547 2.00000
64 -7.1343 2.00000
65 -6.7652 2.00000
66 -6.7187 2.00000
67 -6.6507 2.00000
68 -6.5612 2.00000
69 -6.3165 2.00011
70 -5.8649 1.99989
71 -4.2725 -0.00000
72 -3.2577 -0.00000
73 -2.9566 -0.00000
74 -1.7143 -0.00000
75 -1.5506 -0.00000
76 -1.3599 -0.00000
77 -1.3199 -0.00000
78 -0.8052 -0.00000
79 -0.5970 -0.00000
80 -0.4512 -0.00000
81 -0.2461 0.00000
82 -0.1776 0.00000
83 -0.1626 0.00000
84 -0.1147 0.00000
85 -0.0524 0.00000
86 -0.0370 0.00000
87 0.0089 0.00000
88 0.0459 0.00000
89 0.0751 0.00000
90 0.0941 0.00000
91 0.1001 0.00000
92 0.1114 0.00000
93 0.1183 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.003 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.003 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.963
0.011 0.014 8.946 -0.003 -0.011 -19.661 0.005 0.020
-0.000 -0.000 -0.003 8.951 0.009 0.005 -19.675 -0.013
0.009 0.012 -0.011 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.993 -4.282 -0.070 -0.184 -0.561 -0.012 -0.042 -0.126
-4.282 2.193 0.096 0.107 0.370 0.009 0.027 0.080
-0.070 0.096 1.593 -0.148 0.003 0.148 -0.027 -0.011
-0.184 0.107 -0.148 1.268 0.290 -0.027 0.101 0.049
-0.561 0.370 0.003 0.290 1.904 -0.011 0.049 0.197
-0.012 0.009 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10229.42646 11762.44300 164.00878 4857.02591 -3530.94274 790.59298
Hartree 11142.45936 12797.18883 3150.83435 4670.65340 -2648.92469 331.23398
E(xc) -555.11830 -556.17928 -564.33538 -0.35837 -4.09746 2.45418
Local -22870.54526-26099.97135 -4966.30701 -9561.33456 6103.58230 -1077.64285
n-local -261.07788 -259.41089 -247.11119 3.60679 6.52587 -8.04963
augment 27.60414 29.48444 27.17391 1.70204 0.54289 0.18219
Kinetic 2278.67835 2317.67511 2426.88817 28.61593 72.89958 -38.86888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1732712 -7.3702814 -7.4485173 -0.0888602 -0.4142556 -0.0980391
in kB -0.1795758 -0.1845078 -0.1864663 -0.0022245 -0.0103705 -0.0024543
external PRESSURE = -0.1835166 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.435E+02 0.305E+02 -.108E+03 -.399E+02 -.307E+02 -.253E+01 -.358E+01 0.177E+00 -.132E-02 0.110E-03 -.678E-03
0.120E+03 -.102E+01 0.504E+02 -.120E+03 0.195E+01 -.508E+02 0.296E+00 -.985E+00 0.455E+00 -.972E-03 -.448E-03 0.856E-04
-.424E+02 0.111E+03 -.506E+02 0.434E+02 -.111E+03 0.510E+02 -.104E+01 -.248E-02 -.428E+00 -.141E-02 -.428E-03 0.454E-03
0.452E+01 0.118E+03 -.348E+02 -.198E+01 -.114E+03 0.348E+02 -.251E+01 -.351E+01 0.846E-01 -.278E-03 -.564E-03 0.384E-03
-.142E+03 0.164E+03 -.110E+03 0.144E+03 -.166E+03 0.111E+03 -.242E+01 0.169E+01 -.150E+01 -.193E-02 -.367E-03 0.893E-03
-.511E+02 0.992E+02 -.555E+02 0.514E+02 -.100E+03 0.559E+02 -.265E+00 0.115E+01 -.462E+00 -.156E-02 0.701E-03 0.469E-03
0.115E+03 -.168E+02 0.540E+02 -.116E+03 0.167E+02 -.544E+02 0.114E+01 0.179E+00 0.448E+00 -.136E-02 0.698E-03 0.379E-03
0.205E+03 -.767E+02 0.109E+03 -.207E+03 0.783E+02 -.111E+03 0.243E+01 -.162E+01 0.150E+01 -.765E-03 0.882E-04 0.156E-03
0.977E+02 -.733E+01 0.445E+02 -.998E+02 0.350E+01 -.443E+02 0.210E+01 0.386E+01 -.272E+00 -.157E-02 0.241E-02 -.544E-04
-.352E+02 0.845E+02 -.507E+02 0.324E+02 -.878E+02 0.504E+02 0.286E+01 0.325E+01 0.330E+00 -.915E-03 0.137E-02 -.303E-03
-.201E+02 -.477E+02 -.970E+01 0.240E+02 0.532E+02 0.949E+01 -.388E+01 -.539E+01 0.254E+00 0.196E-03 0.205E-02 0.144E-03
0.161E+03 -.152E+03 -.417E+01 -.163E+03 0.153E+03 0.421E+01 0.238E+01 -.112E+01 -.836E-01 -.624E-03 0.171E-02 0.178E-02
0.133E+03 -.211E+03 -.370E+01 -.133E+03 0.212E+03 0.326E+01 0.755E+00 -.148E+01 0.487E+00 0.108E-03 0.172E-02 0.110E-02
-.394E+01 -.550E+02 -.557E+02 0.990E-01 0.494E+02 0.555E+02 0.381E+01 0.557E+01 0.190E+00 0.160E-02 0.325E-02 -.698E-03
-.200E+03 0.518E+02 -.691E+02 0.202E+03 -.522E+02 0.696E+02 -.145E+01 0.389E+00 -.513E+00 0.130E-02 0.129E-02 -.222E-02
-.171E+03 0.967E+02 -.358E+02 0.173E+03 -.987E+02 0.360E+02 -.173E+01 0.193E+01 -.294E+00 0.789E-03 0.117E-02 -.193E-02
-.766E+02 -.945E+02 0.104E+02 0.809E+02 0.952E+02 -.158E+02 -.444E+01 -.782E+00 0.541E+01 -.892E-03 -.138E-03 0.209E-02
0.817E+02 -.198E+03 0.850E+02 -.830E+02 0.199E+03 -.854E+02 0.126E+01 -.867E+00 0.418E+00 -.518E-03 -.390E-03 0.821E-03
-.169E+02 -.183E+03 0.182E+03 0.171E+02 0.183E+03 -.183E+03 -.160E+00 -.709E+00 0.840E+00 0.268E-03 0.828E-03 0.248E-03
-.177E+03 -.712E+02 0.179E+03 0.177E+03 0.714E+02 -.180E+03 -.691E+00 -.106E+00 0.899E+00 0.145E-02 0.125E-02 0.118E-02
-.242E+03 0.495E+02 0.491E+02 0.243E+03 -.498E+02 -.495E+02 -.106E+01 0.294E+00 0.397E+00 0.133E-02 0.169E-02 0.220E-02
-.188E+03 0.614E+02 -.714E+02 0.189E+03 -.621E+02 0.722E+02 -.919E+00 0.776E+00 -.780E+00 0.616E-03 0.139E-02 0.118E-02
0.208E+03 0.293E+03 -.923E+01 -.209E+03 -.295E+03 0.887E+01 0.120E+01 0.200E+01 0.387E+00 -.113E-02 -.140E-02 -.846E-03
-.269E+02 -.520E+02 -.380E+01 0.280E+02 0.538E+02 0.353E+01 -.113E+01 -.174E+01 0.273E+00 -.973E-03 0.218E-02 0.838E-03
-.262E+02 -.295E+03 -.233E+03 0.202E+02 0.327E+03 0.261E+03 0.607E+01 -.316E+02 -.280E+02 -.413E-03 0.186E-02 0.268E-04
0.471E+03 0.337E+01 0.174E+03 -.522E+03 0.795E+01 -.196E+03 0.505E+02 -.113E+02 0.221E+02 -.627E-03 -.143E-02 -.813E-03
-.156E+03 0.436E+03 -.193E+03 0.185E+03 -.478E+03 0.217E+03 -.282E+02 0.426E+02 -.236E+02 -.122E-02 -.159E-02 -.444E-03
0.330E+03 -.298E+03 0.262E+03 -.358E+03 0.338E+03 -.290E+03 0.279E+02 -.401E+02 0.274E+02 -.823E-03 0.148E-02 0.531E-03
-.378E+03 0.197E+03 -.291E+03 0.424E+03 -.209E+03 0.320E+03 -.463E+02 0.120E+02 -.288E+02 -.173E-02 0.259E-02 0.201E-02
-.676E+02 0.609E+02 -.474E+02 0.719E+02 -.639E+02 0.501E+02 -.435E+01 0.291E+01 -.273E+01 -.230E-03 -.292E-03 0.603E-04
0.812E+02 -.418E+02 0.470E+02 -.855E+02 0.447E+02 -.497E+02 0.429E+01 -.298E+01 0.274E+01 -.204E-03 0.198E-03 0.490E-04
0.808E+02 -.552E+02 0.313E+01 -.867E+02 0.558E+02 -.390E+01 0.587E+01 -.698E+00 0.805E+00 -.320E-03 0.377E-03 0.253E-03
0.522E+02 -.901E+02 0.450E+01 -.544E+02 0.954E+02 -.521E+01 0.221E+01 -.529E+01 0.694E+00 0.311E-04 0.280E-03 0.206E-03
-.899E+02 0.255E+02 -.292E+02 0.955E+02 -.262E+02 0.301E+02 -.568E+01 0.665E+00 -.947E+00 0.288E-03 0.366E-03 -.321E-03
-.740E+02 0.585E+02 -.116E+02 0.764E+02 -.640E+02 0.126E+02 -.242E+01 0.540E+01 -.102E+01 0.367E-03 0.276E-03 -.488E-03
0.600E+02 -.712E+02 0.168E+02 -.650E+02 0.741E+02 -.165E+02 0.499E+01 -.286E+01 -.283E+00 -.267E-04 -.588E-04 0.231E-03
0.826E+01 -.676E+02 0.675E+02 -.949E+01 0.715E+02 -.715E+02 0.125E+01 -.392E+01 0.400E+01 0.727E-04 0.109E-03 0.113E-03
-.886E+02 0.333E+02 0.925E+01 0.936E+02 -.361E+02 -.937E+01 -.500E+01 0.283E+01 0.926E-01 0.194E-03 0.211E-03 0.427E-03
-.610E+02 0.408E+02 -.533E+02 0.624E+02 -.445E+02 0.576E+02 -.138E+01 0.367E+01 -.425E+01 0.907E-04 0.200E-03 0.170E-03
0.741E+02 0.102E+03 -.526E+01 -.784E+02 -.108E+03 0.559E+01 0.439E+01 0.603E+01 -.342E+00 -.445E-03 -.506E-03 0.295E-04
-.631E+02 -.212E+02 0.686E+02 0.668E+02 0.221E+02 -.729E+02 -.368E+01 -.976E+00 0.428E+01 0.198E-03 0.191E-03 0.298E-03
-----------------------------------------------------------------------------------------------
-.442E+01 0.244E+02 0.198E+02 0.171E-12 -.394E-12 0.426E-13 0.447E+01 -.245E+02 -.197E+02 -.134E-01 0.244E-01 0.100E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27316 5.54231 0.23457 0.037698 -0.008620 -0.011324
20.44827 6.45848 0.39001 0.027872 -0.055957 0.051737
21.48098 5.74609 1.02962 -0.039898 0.029148 -0.047063
21.00779 4.34428 1.26908 0.028819 0.062839 0.020720
22.70310 6.33461 1.35725 -0.086668 -0.033627 0.030741
22.81787 7.67493 0.99978 0.038574 0.066778 -0.060381
21.80738 8.37258 0.33201 -0.005804 0.081798 -0.003220
20.58068 7.79394 0.01073 0.020170 -0.003547 -0.017722
22.29208 9.75906 0.06961 0.001901 0.029815 -0.005333
23.95143 8.60911 1.23858 -0.016351 -0.041602 0.077903
24.42484 11.01128 0.62556 -0.010191 0.088237 0.052121
23.86964 12.29468 0.47035 0.020755 0.007391 -0.040274
24.70150 13.41266 0.43071 0.012229 -0.043401 0.042702
26.08614 13.27489 0.56110 -0.030354 0.039846 -0.084325
26.63629 12.00889 0.77143 -0.031452 0.030655 0.005162
25.81414 10.88583 0.79125 -0.005266 -0.034674 -0.051663
27.78304 14.60043 39.49066 -0.078989 -0.043479 0.009371
27.47925 15.54409 38.50677 0.031688 0.012794 0.023373
28.39325 15.78615 37.48173 0.000160 -0.004600 -0.058789
29.59764 15.07953 37.42788 0.036616 0.054032 -0.029278
29.90097 14.15256 38.42781 -0.013391 0.009827 -0.041375
28.99910 13.91280 39.46713 -0.026845 0.065619 0.011858
19.69673 4.31804 0.77268 0.006680 -0.015177 0.027783
23.59496 9.84770 0.63888 -0.004165 0.013347 -0.003139
26.85084 14.43496 0.52114 0.021548 0.038112 0.076778
18.17233 5.77132 39.75803 0.024252 -0.018110 0.006067
21.60405 3.40894 1.78060 -0.031072 0.033655 -0.003379
21.69956 10.64846 39.47880 -0.041759 -0.032515 -0.015093
24.97515 8.36775 1.85916 0.039322 -0.057745 0.008891
23.50638 5.79473 1.86209 -0.036435 -0.007120 -0.000640
19.78569 8.34501 39.50329 0.027471 -0.027045 0.022500
22.79861 12.42641 0.33857 -0.002707 -0.047840 0.034609
24.27847 14.40997 0.29741 0.007244 -0.025800 -0.017831
27.70437 11.88889 0.94314 0.014914 -0.008469 -0.062545
26.25753 9.91022 0.96045 0.014011 -0.051589 -0.005704
26.53379 16.08589 38.55750 -0.013284 -0.019943 0.026045
28.15567 16.53086 36.71887 0.017345 -0.027282 -0.015769
30.85002 13.61356 38.41099 0.009596 0.003840 -0.022646
29.25103 13.21719 0.26473 0.016214 -0.034005 0.038427
19.09845 3.49600 0.81937 0.008684 -0.009724 -0.014195
30.30019 15.26524 36.61247 0.010868 -0.015863 0.044899
-----------------------------------------------------------------------------------
total drift: 0.027448 -0.022392 0.037650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3853332120 eV
energy without entropy= -292.3969802451 energy(sigma->0) = -292.38921556
d Force = 0.2325727E-02[ 0.173E-02, 0.292E-02] d Energy = 0.2354509E-02-0.288E-04
d Force = 0.3562068E+01[ 0.361E+01, 0.351E+01] d Ewald = 0.3562078E+01-0.953E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002355 1 .order -0.002326 -0.002923 -0.001729
(g-gl).g = 0.136E-01 g.g = 0.144E-01 gl.gl = 0.130E-01
g(Force) = 0.144E-01 g(Stress)= 0.000E+00 ortho =-0.446E-03
gamma = 1.04450
trial = 0.20953
opt step = 0.51291 (harmonic = 0.51291) maximal distance =0.02844937
next E = -292.386556 (d E = -0.00358)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7635097E-02 (-0.5854785E+00)
number of electron 140.0000027 magnetization
augmentation part 5.9276778 magnetization
free energy = -0.292377694079E+03 energy without entropy= -0.292389332533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8468869E-02 (-0.1197262E-01)
number of electron 140.0000027 magnetization
augmentation part 5.9268483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
1.0304
free energy = -0.292386162948E+03 energy without entropy= -0.292397793801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3967670E-03 (-0.2918396E-03)
number of electron 140.0000027 magnetization
augmentation part 5.9269246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
1.0055 2.1069
free energy = -0.292385766181E+03 energy without entropy= -0.292397400313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6883138E-03 (-0.1807573E-03)
number of electron 140.0000027 magnetization
augmentation part 5.9274963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
2.2316 0.9691 0.9691
free energy = -0.292386454495E+03 energy without entropy= -0.292398093404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2600225E-04 (-0.3528397E-04)
number of electron 140.0000027 magnetization
augmentation part 5.9271697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.3624 0.8133 1.2239 1.2239
free energy = -0.292386480497E+03 energy without entropy= -0.292398117309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1791682E-04 (-0.1052360E-04)
number of electron 140.0000027 magnetization
augmentation part 5.9268982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
2.3032 1.1896 1.1896 0.9536 0.9536
free energy = -0.292386498414E+03 energy without entropy= -0.292398133983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5949756E-05 (-0.1262881E-05)
number of electron 140.0000027 magnetization
augmentation part 5.9268982 magnetization
free energy = -0.292386504364E+03 energy without entropy= -0.292398140501E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3647 2 -60.4509 3 -60.4514 4 -62.3665 5 -60.3429
6 -60.4455 7 -60.4561 8 -60.3483 9 -62.3613 10 -62.3355
11 -60.3898 12 -59.2441 13 -59.1425 14 -60.5209 15 -59.1889
16 -59.2280 17 -60.4098 18 -59.0078 19 -59.0389 20 -58.9486
21 -59.0652 22 -59.0773 23 -75.6244 24 -75.8607 25 -81.5377
26 -80.9605 27 -80.9648 28 -81.0323 29 -80.9867 30 -43.1821
31 -43.1924 32 -42.3420 33 -42.4172 34 -42.5821 35 -42.3495
36 -42.3444 37 -42.2793 38 -42.3034 39 -42.5091 40 -45.4655
41 -42.2149
E-fermi : -5.6952 XC(G=0): -0.1273 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4401 2.00000
2 -27.3655 2.00000
3 -26.9541 2.00000
4 -26.9342 2.00000
5 -26.8921 2.00000
6 -24.7535 2.00000
7 -24.5494 2.00000
8 -22.8510 2.00000
9 -21.7818 2.00000
10 -21.4042 2.00000
11 -20.6874 2.00000
12 -20.1087 2.00000
13 -19.2741 2.00000
14 -18.9617 2.00000
15 -18.7237 2.00000
16 -18.5119 2.00000
17 -17.6371 2.00000
18 -17.6061 2.00000
19 -16.8197 2.00000
20 -16.1196 2.00000
21 -15.9573 2.00000
22 -15.3740 2.00000
23 -15.2633 2.00000
24 -15.1098 2.00000
25 -14.9659 2.00000
26 -14.4106 2.00000
27 -13.7823 2.00000
28 -13.6724 2.00000
29 -13.2845 2.00000
30 -12.8805 2.00000
31 -12.5258 2.00000
32 -12.3947 2.00000
33 -12.2159 2.00000
34 -11.9529 2.00000
35 -11.9027 2.00000
36 -11.8323 2.00000
37 -11.8104 2.00000
38 -11.5052 2.00000
39 -11.4016 2.00000
40 -11.2159 2.00000
41 -11.1632 2.00000
42 -11.0231 2.00000
43 -10.9728 2.00000
44 -10.8102 2.00000
45 -10.6740 2.00000
46 -10.5758 2.00000
47 -10.4560 2.00000
48 -10.3970 2.00000
49 -10.3578 2.00000
50 -10.1759 2.00000
51 -10.0820 2.00000
52 -9.8666 2.00000
53 -9.4725 2.00000
54 -9.1440 2.00000
55 -9.0059 2.00000
56 -8.8325 2.00000
57 -8.5581 2.00000
58 -8.0203 2.00000
59 -7.8565 2.00000
60 -7.7578 2.00000
61 -7.6148 2.00000
62 -7.3957 2.00000
63 -7.2511 2.00000
64 -7.1373 2.00000
65 -6.7656 2.00000
66 -6.7191 2.00000
67 -6.6471 2.00000
68 -6.5622 2.00000
69 -6.3239 2.00008
70 -5.8635 1.99992
71 -4.2613 -0.00000
72 -3.2528 -0.00000
73 -2.9487 -0.00000
74 -1.7137 -0.00000
75 -1.5491 -0.00000
76 -1.3660 -0.00000
77 -1.3194 -0.00000
78 -0.8044 -0.00000
79 -0.5988 -0.00000
80 -0.4538 -0.00000
81 -0.2463 0.00000
82 -0.1750 0.00000
83 -0.1586 0.00000
84 -0.1127 0.00000
85 -0.0525 0.00000
86 -0.0366 0.00000
87 0.0071 0.00000
88 0.0478 0.00000
89 0.0741 0.00000
90 0.0926 0.00000
91 0.0987 0.00000
92 0.1099 0.00000
93 0.1165 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.963
0.011 0.014 8.946 -0.004 -0.011 -19.660 0.005 0.020
-0.000 -0.000 -0.004 8.951 0.009 0.005 -19.674 -0.013
0.009 0.012 -0.011 0.009 8.963 0.020 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.007 -4.291 -0.072 -0.182 -0.560 -0.012 -0.042 -0.126
-4.291 2.198 0.097 0.106 0.370 0.009 0.026 0.080
-0.072 0.097 1.596 -0.149 0.001 0.149 -0.027 -0.012
-0.182 0.106 -0.149 1.269 0.291 -0.027 0.101 0.049
-0.560 0.370 0.001 0.291 1.903 -0.012 0.049 0.197
-0.012 0.009 0.149 -0.027 -0.012 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.012 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10219.32361 11756.46774 174.74818 4862.06342 -3534.65087 793.77389
Hartree 11133.39282 12793.03341 3158.85992 4674.92857 -2651.49995 333.04618
E(xc) -555.12663 -556.19485 -564.32880 -0.35263 -4.10145 2.45905
Local -22851.33383-26089.97560 -4984.91105 -9570.73358 6109.60485 -1082.44101
n-local -261.05220 -259.41634 -247.15310 3.61359 6.52665 -8.08372
augment 27.60465 29.48460 27.17658 1.70902 0.55247 0.18195
Kinetic 2278.72042 2317.82451 2426.81023 28.46266 73.06171 -38.85337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0712926 -7.3766707 -7.3981823 -0.3089347 -0.5065877 0.0829669
in kB -0.1770229 -0.1846677 -0.1852062 -0.0077339 -0.0126819 0.0020770
external PRESSURE = -0.1822990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.438E+02 0.309E+02 -.108E+03 -.402E+02 -.311E+02 -.251E+01 -.354E+01 0.174E+00 -.194E-02 0.349E-03 -.104E-02
0.120E+03 -.146E+01 0.504E+02 -.120E+03 0.243E+01 -.508E+02 0.313E+00 -.964E+00 0.434E+00 -.137E-02 -.490E-03 -.227E-04
-.426E+02 0.111E+03 -.509E+02 0.436E+02 -.111E+03 0.513E+02 -.104E+01 0.721E-02 -.419E+00 -.205E-02 -.635E-03 0.466E-03
0.465E+01 0.118E+03 -.349E+02 -.209E+01 -.114E+03 0.349E+02 -.249E+01 -.350E+01 0.628E-01 -.250E-03 -.953E-03 0.613E-03
-.142E+03 0.163E+03 -.111E+03 0.144E+03 -.165E+03 0.112E+03 -.238E+01 0.170E+01 -.152E+01 -.288E-02 -.627E-03 0.963E-03
-.510E+02 0.995E+02 -.560E+02 0.513E+02 -.101E+03 0.564E+02 -.270E+00 0.114E+01 -.444E+00 -.240E-02 0.898E-03 0.264E-03
0.115E+03 -.169E+02 0.541E+02 -.116E+03 0.168E+02 -.545E+02 0.115E+01 0.171E+00 0.449E+00 -.211E-02 0.108E-02 0.170E-03
0.205E+03 -.762E+02 0.110E+03 -.207E+03 0.778E+02 -.111E+03 0.239E+01 -.164E+01 0.151E+01 -.116E-02 0.229E-03 0.852E-05
0.972E+02 -.682E+01 0.443E+02 -.992E+02 0.287E+01 -.440E+02 0.208E+01 0.385E+01 -.282E+00 -.256E-02 0.369E-02 -.569E-03
-.354E+02 0.846E+02 -.519E+02 0.327E+02 -.879E+02 0.517E+02 0.286E+01 0.326E+01 0.320E+00 -.161E-02 0.192E-02 -.968E-03
-.199E+02 -.475E+02 -.102E+02 0.238E+02 0.529E+02 0.100E+02 -.389E+01 -.540E+01 0.247E+00 0.111E-04 0.300E-02 -.141E-03
0.161E+03 -.152E+03 -.544E+01 -.164E+03 0.153E+03 0.549E+01 0.233E+01 -.112E+01 -.953E-01 -.111E-02 0.244E-02 0.205E-02
0.132E+03 -.211E+03 -.461E+01 -.133E+03 0.212E+03 0.418E+01 0.763E+00 -.150E+01 0.463E+00 0.109E-03 0.233E-02 0.125E-02
-.463E+01 -.546E+02 -.545E+02 0.797E+00 0.490E+02 0.542E+02 0.380E+01 0.558E+01 0.204E+00 0.211E-02 0.458E-02 -.112E-02
-.201E+03 0.519E+02 -.675E+02 0.202E+03 -.523E+02 0.680E+02 -.147E+01 0.411E+00 -.532E+00 0.155E-02 0.210E-02 -.316E-02
-.172E+03 0.971E+02 -.347E+02 0.173E+03 -.991E+02 0.349E+02 -.170E+01 0.190E+01 -.264E+00 0.870E-03 0.187E-02 -.282E-02
-.761E+02 -.935E+02 0.104E+02 0.804E+02 0.943E+02 -.158E+02 -.444E+01 -.771E+00 0.541E+01 -.136E-02 -.342E-03 0.279E-02
0.821E+02 -.198E+03 0.854E+02 -.833E+02 0.199E+03 -.858E+02 0.126E+01 -.877E+00 0.394E+00 -.795E-03 -.740E-03 0.112E-02
-.164E+02 -.182E+03 0.182E+03 0.165E+02 0.183E+03 -.183E+03 -.163E+00 -.723E+00 0.876E+00 0.235E-03 0.105E-02 0.228E-03
-.176E+03 -.714E+02 0.179E+03 0.177E+03 0.716E+02 -.180E+03 -.682E+00 -.915E-01 0.883E+00 0.191E-02 0.156E-02 0.144E-02
-.242E+03 0.489E+02 0.486E+02 0.243E+03 -.492E+02 -.490E+02 -.106E+01 0.289E+00 0.413E+00 0.167E-02 0.214E-02 0.291E-02
-.188E+03 0.611E+02 -.720E+02 0.189E+03 -.618E+02 0.728E+02 -.930E+00 0.741E+00 -.781E+00 0.605E-03 0.186E-02 0.145E-02
0.208E+03 0.293E+03 -.851E+01 -.209E+03 -.295E+03 0.815E+01 0.118E+01 0.202E+01 0.385E+00 -.158E-02 -.204E-02 -.109E-02
-.272E+02 -.525E+02 -.412E+01 0.284E+02 0.544E+02 0.379E+01 -.115E+01 -.179E+01 0.307E+00 -.173E-02 0.331E-02 0.588E-03
-.258E+02 -.294E+03 -.232E+03 0.197E+02 0.326E+03 0.260E+03 0.619E+01 -.316E+02 -.279E+02 -.859E-03 0.213E-02 -.281E-03
0.471E+03 0.293E+01 0.175E+03 -.522E+03 0.856E+01 -.197E+03 0.505E+02 -.115E+02 0.221E+02 -.900E-03 -.185E-02 -.110E-02
-.157E+03 0.436E+03 -.192E+03 0.185E+03 -.479E+03 0.216E+03 -.283E+02 0.426E+02 -.236E+02 -.163E-02 -.276E-02 -.389E-03
0.329E+03 -.299E+03 0.264E+03 -.357E+03 0.339E+03 -.292E+03 0.278E+02 -.401E+02 0.276E+02 -.161E-02 0.251E-02 0.118E-03
-.376E+03 0.196E+03 -.294E+03 0.423E+03 -.208E+03 0.323E+03 -.461E+02 0.118E+02 -.290E+02 -.244E-02 0.350E-02 0.169E-02
-.675E+02 0.608E+02 -.476E+02 0.717E+02 -.637E+02 0.503E+02 -.434E+01 0.290E+01 -.274E+01 -.383E-03 -.470E-03 0.474E-04
0.812E+02 -.416E+02 0.472E+02 -.854E+02 0.446E+02 -.499E+02 0.429E+01 -.297E+01 0.275E+01 -.274E-03 0.330E-03 0.226E-04
0.809E+02 -.551E+02 0.244E+01 -.867E+02 0.558E+02 -.316E+01 0.585E+01 -.694E+00 0.765E+00 -.539E-03 0.520E-03 0.241E-03
0.522E+02 -.901E+02 0.418E+01 -.544E+02 0.954E+02 -.487E+01 0.221E+01 -.528E+01 0.678E+00 -.290E-05 0.349E-03 0.220E-03
-.900E+02 0.257E+02 -.286E+02 0.957E+02 -.264E+02 0.294E+02 -.569E+01 0.678E+00 -.916E+00 0.366E-03 0.555E-03 -.465E-03
-.739E+02 0.588E+02 -.112E+02 0.763E+02 -.642E+02 0.122E+02 -.241E+01 0.539E+01 -.101E+01 0.461E-03 0.444E-03 -.709E-03
0.602E+02 -.709E+02 0.170E+02 -.652E+02 0.738E+02 -.167E+02 0.501E+01 -.284E+01 -.279E+00 -.730E-04 -.108E-03 0.291E-03
0.834E+01 -.677E+02 0.674E+02 -.958E+01 0.716E+02 -.714E+02 0.125E+01 -.393E+01 0.400E+01 0.742E-04 0.151E-03 0.105E-03
-.888E+02 0.328E+02 0.890E+01 0.938E+02 -.356E+02 -.899E+01 -.502E+01 0.280E+01 0.651E-01 0.253E-03 0.256E-03 0.544E-03
-.610E+02 0.406E+02 -.534E+02 0.624E+02 -.443E+02 0.576E+02 -.138E+01 0.365E+01 -.424E+01 0.879E-04 0.285E-03 0.178E-03
0.740E+02 0.103E+03 -.500E+01 -.784E+02 -.109E+03 0.531E+01 0.439E+01 0.603E+01 -.325E+00 -.639E-03 -.791E-03 0.590E-04
-.631E+02 -.214E+02 0.685E+02 0.668E+02 0.223E+02 -.727E+02 -.368E+01 -.990E+00 0.427E+01 0.276E-03 0.240E-03 0.347E-03
-----------------------------------------------------------------------------------------------
-.446E+01 0.249E+02 0.195E+02 0.156E-12 0.320E-13 0.142E-13 0.451E+01 -.249E+02 -.195E+02 -.237E-01 0.339E-01 0.630E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27345 5.53681 0.23314 0.062398 0.092189 -0.023621
20.44769 6.45488 0.39136 0.020214 0.009886 0.013284
21.47919 5.74356 1.03203 -0.046234 0.011432 -0.033818
21.00610 4.34003 1.26787 0.070247 0.161795 0.000165
22.69895 6.33321 1.36413 -0.027966 0.019285 0.028274
22.81427 7.67494 1.00574 0.031453 -0.002421 -0.029615
21.80558 8.37104 0.33451 0.018716 0.094155 -0.001591
20.58100 7.79173 0.01075 -0.031630 -0.084352 -0.005469
22.29169 9.75748 0.07094 0.057869 -0.091204 0.065540
23.94492 8.61085 1.24835 0.119510 -0.086658 0.145491
24.42395 11.01106 0.62967 -0.040437 0.039840 0.046089
23.86907 12.29421 0.47827 -0.052086 0.017266 -0.042489
24.70098 13.41161 0.43462 0.036475 -0.034581 0.032164
26.08694 13.27196 0.55527 -0.030330 0.061810 -0.065282
26.63762 12.00501 0.76310 -0.055930 0.071448 -0.011804
25.81316 10.88412 0.78708 0.028590 -0.087332 -0.035382
27.78484 14.60063 39.48428 -0.124687 -0.031531 0.048855
27.47904 15.54403 38.50140 0.051648 0.025058 -0.028972
28.39391 15.79008 37.47649 -0.027679 -0.032025 0.007532
29.60024 15.08661 37.42531 0.051416 0.091071 -0.069238
29.90633 14.16281 38.42622 -0.000624 -0.011441 -0.010097
29.00380 13.91959 39.46426 -0.003675 0.018264 0.037239
19.69760 4.31415 0.76957 -0.056710 -0.080004 0.026083
23.59302 9.84644 0.64451 -0.008294 0.068724 -0.014160
26.85022 14.43383 0.51388 0.035507 0.005034 0.049661
18.17363 5.76881 39.75622 0.000052 -0.040804 -0.000360
21.60366 3.40581 1.77684 0.001866 -0.049432 0.040139
21.70230 10.64387 39.47748 -0.117031 0.098964 -0.099208
24.96713 8.37109 1.87539 -0.044344 -0.038600 -0.046344
23.50286 5.79455 1.87136 -0.062621 0.006331 -0.014018
19.78608 8.34058 39.50103 0.027453 -0.021604 0.020781
22.79579 12.42585 0.35315 0.043062 -0.047366 0.039206
24.27797 14.40977 0.30414 0.014867 -0.039540 -0.013638
27.70599 11.88302 0.92879 0.029440 -0.006534 -0.061946
26.25578 9.90695 0.95490 0.003892 -0.030894 -0.011257
26.53101 16.08149 38.55137 -0.008807 -0.017608 0.025577
28.15582 16.53593 36.71579 0.013468 -0.021449 -0.033362
30.85939 13.63039 38.41421 0.001274 0.002403 -0.030842
29.25761 13.22447 0.26332 0.007197 -0.007350 0.012818
19.09961 3.49175 0.81401 0.010333 -0.012825 -0.012708
30.30412 15.27536 36.61109 0.002139 -0.019399 0.056323
-----------------------------------------------------------------------------------
total drift: 0.027307 -0.014812 0.019338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3865043638 eV
energy without entropy= -292.3981405009 energy(sigma->0) = -292.39038308
d Force = 0.1180379E-02[-0.142E-03, 0.250E-02] d Energy = 0.1171152E-02 0.923E-05
d Force = 0.5338149E+01[ 0.544E+01, 0.523E+01] d Ewald = 0.5338180E+01-0.315E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3766222E-02 (-0.4385258E+00)
number of electron 140.0000022 magnetization
augmentation part 5.9270037 magnetization
free energy = -0.292382732192E+03 energy without entropy= -0.292394368732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6207176E-02 (-0.8745791E-02)
number of electron 140.0000022 magnetization
augmentation part 5.9263137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
1.0420
free energy = -0.292388939368E+03 energy without entropy= -0.292400570760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2685095E-03 (-0.2193462E-03)
number of electron 140.0000022 magnetization
augmentation part 5.9262198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
1.0024 2.0920
free energy = -0.292388670858E+03 energy without entropy= -0.292400304745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5030877E-03 (-0.1250088E-03)
number of electron 140.0000022 magnetization
augmentation part 5.9266596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
2.2243 0.9895 0.9895
free energy = -0.292389173946E+03 energy without entropy= -0.292400811908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2890265E-04 (-0.2398450E-04)
number of electron 140.0000022 magnetization
augmentation part 5.9265111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
2.3421 0.8201 1.2013 1.2013
free energy = -0.292389202849E+03 energy without entropy= -0.292400839472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 6) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1423694E-04 (-0.5059225E-05)
number of electron 140.0000022 magnetization
augmentation part 5.9263191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.3127 1.1991 1.1991 0.9692 0.9692
free energy = -0.292389217086E+03 energy without entropy= -0.292400853003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7509174E-05 (-0.6000483E-06)
number of electron 140.0000022 magnetization
augmentation part 5.9263191 magnetization
free energy = -0.292389224595E+03 energy without entropy= -0.292400860958E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3626 2 -60.4515 3 -60.4529 4 -62.3643 5 -60.3457
6 -60.4463 7 -60.4580 8 -60.3496 9 -62.3544 10 -62.3385
11 -60.3897 12 -59.2474 13 -59.1458 14 -60.5262 15 -59.1949
16 -59.2341 17 -60.4114 18 -59.0089 19 -59.0404 20 -58.9495
21 -59.0666 22 -59.0802 23 -75.6241 24 -75.8550 25 -81.5450
26 -80.9574 27 -80.9575 28 -81.0139 29 -80.9984 30 -43.1801
31 -43.1925 32 -42.3484 33 -42.4135 34 -42.5779 35 -42.3597
36 -42.3387 37 -42.2818 38 -42.3026 39 -42.5000 40 -45.4810
41 -42.2290
E-fermi : -5.6978 XC(G=0): -0.1257 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4338 2.00000
2 -27.3613 2.00000
3 -26.9512 2.00000
4 -26.9384 2.00000
5 -26.8838 2.00000
6 -24.7478 2.00000
7 -24.5495 2.00000
8 -22.8498 2.00000
9 -21.7846 2.00000
10 -21.4027 2.00000
11 -20.6940 2.00000
12 -20.1034 2.00000
13 -19.2781 2.00000
14 -18.9630 2.00000
15 -18.7207 2.00000
16 -18.5139 2.00000
17 -17.6353 2.00000
18 -17.6117 2.00000
19 -16.8134 2.00000
20 -16.1225 2.00000
21 -15.9543 2.00000
22 -15.3727 2.00000
23 -15.2686 2.00000
24 -15.1106 2.00000
25 -14.9665 2.00000
26 -14.4116 2.00000
27 -13.7848 2.00000
28 -13.6738 2.00000
29 -13.2876 2.00000
30 -12.8819 2.00000
31 -12.5250 2.00000
32 -12.3981 2.00000
33 -12.2173 2.00000
34 -11.9502 2.00000
35 -11.8996 2.00000
36 -11.8284 2.00000
37 -11.8149 2.00000
38 -11.5030 2.00000
39 -11.4057 2.00000
40 -11.2162 2.00000
41 -11.1611 2.00000
42 -11.0184 2.00000
43 -10.9772 2.00000
44 -10.8108 2.00000
45 -10.6721 2.00000
46 -10.5741 2.00000
47 -10.4529 2.00000
48 -10.3972 2.00000
49 -10.3534 2.00000
50 -10.1734 2.00000
51 -10.0782 2.00000
52 -9.8662 2.00000
53 -9.4750 2.00000
54 -9.1437 2.00000
55 -9.0100 2.00000
56 -8.8343 2.00000
57 -8.5574 2.00000
58 -8.0179 2.00000
59 -7.8550 2.00000
60 -7.7532 2.00000
61 -7.6173 2.00000
62 -7.3934 2.00000
63 -7.2517 2.00000
64 -7.1411 2.00000
65 -6.7628 2.00000
66 -6.7184 2.00000
67 -6.6484 2.00000
68 -6.5620 2.00000
69 -6.3263 2.00008
70 -5.8662 1.99992
71 -4.2613 -0.00000
72 -3.2582 -0.00000
73 -2.9489 -0.00000
74 -1.7149 -0.00000
75 -1.5511 -0.00000
76 -1.3703 -0.00000
77 -1.3232 -0.00000
78 -0.8028 -0.00000
79 -0.5973 -0.00000
80 -0.4507 -0.00000
81 -0.2448 0.00000
82 -0.1768 0.00000
83 -0.1594 0.00000
84 -0.1098 0.00000
85 -0.0515 0.00000
86 -0.0347 0.00000
87 0.0088 0.00000
88 0.0487 0.00000
89 0.0758 0.00000
90 0.0948 0.00000
91 0.1010 0.00000
92 0.1105 0.00000
93 0.1192 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.962
0.011 0.014 8.945 -0.004 -0.011 -19.660 0.005 0.020
-0.000 -0.000 -0.004 8.951 0.009 0.005 -19.674 -0.013
0.009 0.011 -0.011 0.009 8.962 0.020 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.008 -4.291 -0.071 -0.181 -0.560 -0.012 -0.042 -0.126
-4.291 2.198 0.096 0.105 0.369 0.009 0.026 0.080
-0.071 0.096 1.597 -0.148 0.000 0.149 -0.027 -0.012
-0.181 0.105 -0.148 1.269 0.292 -0.027 0.101 0.049
-0.560 0.369 0.000 0.292 1.903 -0.012 0.049 0.197
-0.012 0.009 0.149 -0.027 -0.012 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.012 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10209.96568 11749.84891 184.36331 4868.57672 -3536.48899 795.38142
Hartree 11124.57056 12788.53263 3165.75893 4678.83088 -2653.45551 334.44825
E(xc) -555.11129 -556.18900 -564.30052 -0.34085 -4.10089 2.45982
Local -22833.06777-26079.16774 -5001.25558 -9580.78906 6113.43828 -1085.52483
n-local -261.02634 -259.35797 -247.16961 3.60837 6.51050 -8.11625
augment 27.60645 29.48494 27.17577 1.70532 0.55528 0.18688
Kinetic 2278.62535 2317.82197 2426.60116 28.01890 73.09440 -38.68171
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0374994 -7.6263980 -7.4266846 -0.3897222 -0.4469304 0.1535851
in kB -0.1761769 -0.1909194 -0.1859198 -0.0097563 -0.0111885 0.0038449
external PRESSURE = -0.1843387 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.440E+02 0.313E+02 -.108E+03 -.404E+02 -.315E+02 -.253E+01 -.353E+01 0.171E+00 -.377E-03 0.102E-02 -.673E-03
0.120E+03 -.181E+01 0.503E+02 -.120E+03 0.283E+01 -.507E+02 0.309E+00 -.959E+00 0.403E+00 -.774E-04 0.152E-03 0.384E-03
-.428E+02 0.111E+03 -.511E+02 0.439E+02 -.111E+03 0.515E+02 -.103E+01 -.496E-02 -.390E+00 -.546E-03 0.723E-03 0.644E-03
0.442E+01 0.118E+03 -.353E+02 -.184E+01 -.114E+03 0.353E+02 -.250E+01 -.354E+01 0.482E-01 0.441E-03 0.123E-02 0.166E-03
-.141E+03 0.163E+03 -.112E+03 0.144E+03 -.164E+03 0.113E+03 -.236E+01 0.171E+01 -.155E+01 -.539E-03 0.546E-03 0.158E-02
-.509E+02 0.996E+02 -.561E+02 0.512E+02 -.101E+03 0.565E+02 -.278E+00 0.112E+01 -.402E+00 -.412E-03 0.720E-03 0.135E-02
0.115E+03 -.168E+02 0.541E+02 -.116E+03 0.167E+02 -.545E+02 0.117E+01 0.132E+00 0.453E+00 -.114E-03 0.571E-03 0.145E-02
0.204E+03 -.760E+02 0.110E+03 -.207E+03 0.776E+02 -.112E+03 0.240E+01 -.162E+01 0.154E+01 -.796E-04 -.394E-03 0.887E-03
0.972E+02 -.732E+01 0.447E+02 -.993E+02 0.350E+01 -.444E+02 0.207E+01 0.385E+01 -.283E+00 0.154E-03 0.137E-02 0.184E-02
-.346E+02 0.840E+02 -.527E+02 0.318E+02 -.873E+02 0.525E+02 0.287E+01 0.325E+01 0.310E+00 -.289E-03 0.978E-03 0.348E-03
-.199E+02 -.475E+02 -.110E+02 0.237E+02 0.529E+02 0.108E+02 -.388E+01 -.543E+01 0.216E+00 0.491E-03 0.905E-03 0.131E-02
0.161E+03 -.152E+03 -.633E+01 -.164E+03 0.153E+03 0.638E+01 0.233E+01 -.112E+01 -.773E-01 0.265E-04 0.108E-02 0.300E-02
0.132E+03 -.211E+03 -.559E+01 -.133E+03 0.212E+03 0.518E+01 0.755E+00 -.148E+01 0.414E+00 0.500E-03 0.125E-02 0.196E-02
-.514E+01 -.542E+02 -.531E+02 0.134E+01 0.487E+02 0.529E+02 0.380E+01 0.557E+01 0.247E+00 0.102E-02 0.203E-02 -.277E-03
-.201E+03 0.521E+02 -.662E+02 0.202E+03 -.525E+02 0.667E+02 -.147E+01 0.395E+00 -.561E+00 0.673E-03 0.377E-03 -.199E-02
-.172E+03 0.975E+02 -.335E+02 0.174E+03 -.995E+02 0.337E+02 -.170E+01 0.191E+01 -.222E+00 0.949E-03 -.171E-04 -.132E-02
-.757E+02 -.927E+02 0.110E+02 0.800E+02 0.934E+02 -.164E+02 -.442E+01 -.746E+00 0.542E+01 -.120E-02 -.683E-03 0.234E-02
0.822E+02 -.197E+03 0.855E+02 -.834E+02 0.198E+03 -.859E+02 0.122E+01 -.899E+00 0.385E+00 -.634E-03 -.834E-03 0.120E-02
-.159E+02 -.182E+03 0.182E+03 0.161E+02 0.183E+03 -.183E+03 -.150E+00 -.712E+00 0.892E+00 0.166E-03 0.680E-03 0.496E-03
-.176E+03 -.716E+02 0.179E+03 0.177E+03 0.718E+02 -.180E+03 -.699E+00 -.116E+00 0.908E+00 0.180E-02 0.135E-02 0.116E-02
-.242E+03 0.484E+02 0.482E+02 0.243E+03 -.487E+02 -.487E+02 -.106E+01 0.299E+00 0.428E+00 0.131E-02 0.163E-02 0.261E-02
-.188E+03 0.606E+02 -.724E+02 0.189E+03 -.613E+02 0.732E+02 -.942E+00 0.695E+00 -.793E+00 0.215E-03 0.118E-02 0.149E-02
0.208E+03 0.293E+03 -.801E+01 -.209E+03 -.295E+03 0.766E+01 0.119E+01 0.207E+01 0.364E+00 -.444E-03 -.204E-03 -.125E-02
-.275E+02 -.527E+02 -.448E+01 0.287E+02 0.545E+02 0.416E+01 -.124E+01 -.177E+01 0.324E+00 -.458E-03 0.198E-02 0.201E-02
-.256E+02 -.293E+03 -.231E+03 0.193E+02 0.325E+03 0.259E+03 0.625E+01 -.316E+02 -.279E+02 -.103E-02 0.864E-03 0.315E-03
0.471E+03 0.280E+01 0.175E+03 -.522E+03 0.873E+01 -.197E+03 0.504E+02 -.116E+02 0.221E+02 0.334E-03 -.729E-03 -.756E-03
-.157E+03 0.436E+03 -.192E+03 0.186E+03 -.479E+03 0.215E+03 -.283E+02 0.426E+02 -.235E+02 -.104E-04 0.184E-03 -.286E-03
0.328E+03 -.298E+03 0.265E+03 -.356E+03 0.338E+03 -.293E+03 0.277E+02 -.399E+02 0.277E+02 0.883E-03 0.606E-03 0.286E-02
-.376E+03 0.195E+03 -.297E+03 0.422E+03 -.206E+03 0.326E+03 -.461E+02 0.118E+02 -.293E+02 -.834E-03 0.129E-02 0.268E-02
-.674E+02 0.607E+02 -.478E+02 0.716E+02 -.635E+02 0.505E+02 -.434E+01 0.289E+01 -.274E+01 0.999E-04 0.108E-03 0.129E-03
0.811E+02 -.416E+02 0.474E+02 -.854E+02 0.445E+02 -.501E+02 0.429E+01 -.296E+01 0.277E+01 -.303E-04 -.590E-04 0.292E-03
0.811E+02 -.551E+02 0.180E+01 -.869E+02 0.557E+02 -.249E+01 0.585E+01 -.688E+00 0.728E+00 0.157E-04 0.259E-03 0.582E-03
0.521E+02 -.901E+02 0.393E+01 -.543E+02 0.954E+02 -.461E+01 0.221E+01 -.528E+01 0.668E+00 0.143E-03 0.148E-03 0.408E-03
-.900E+02 0.259E+02 -.279E+02 0.957E+02 -.266E+02 0.287E+02 -.568E+01 0.692E+00 -.882E+00 0.136E-05 0.120E-03 -.254E-03
-.738E+02 0.590E+02 -.109E+02 0.762E+02 -.644E+02 0.119E+02 -.240E+01 0.539E+01 -.101E+01 0.280E-03 0.102E-04 -.329E-03
0.604E+02 -.706E+02 0.171E+02 -.654E+02 0.734E+02 -.168E+02 0.502E+01 -.281E+01 -.280E+00 -.688E-04 -.170E-03 0.370E-03
0.839E+01 -.677E+02 0.673E+02 -.963E+01 0.716E+02 -.713E+02 0.125E+01 -.394E+01 0.400E+01 0.111E-03 0.958E-04 0.112E-03
-.890E+02 0.323E+02 0.860E+01 0.940E+02 -.351E+02 -.868E+01 -.503E+01 0.276E+01 0.431E-01 0.189E-03 0.224E-03 0.457E-03
-.610E+02 0.405E+02 -.534E+02 0.624E+02 -.441E+02 0.577E+02 -.139E+01 0.364E+01 -.423E+01 -.795E-04 0.118E-03 0.218E-03
0.740E+02 0.103E+03 -.474E+01 -.785E+02 -.109E+03 0.504E+01 0.441E+01 0.606E+01 -.308E+00 -.333E-03 -.227E-03 -.516E-04
-.632E+02 -.215E+02 0.684E+02 0.669E+02 0.225E+02 -.727E+02 -.370E+01 -.100E+01 0.428E+01 0.287E-03 0.216E-03 0.278E-03
-----------------------------------------------------------------------------------------------
-.441E+01 0.249E+02 0.195E+02 0.853E-13 -.437E-12 0.128E-12 0.442E+01 -.249E+02 -.195E+02 0.254E-02 0.207E-01 0.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27450 5.53320 0.23159 0.023476 0.092495 -0.024367
20.44745 6.45188 0.39271 -0.010544 0.056459 -0.032962
21.47706 5.74150 1.03370 0.006929 0.009313 0.005868
21.00551 4.33839 1.26683 0.079851 0.059642 0.026278
22.69500 6.33223 1.37045 0.002787 0.069937 0.004787
22.81155 7.67492 1.01053 0.013945 -0.060808 0.010130
21.80426 8.37088 0.33666 0.014426 0.020950 0.008998
20.58088 7.78874 0.01069 -0.014466 -0.074259 0.009317
22.29209 9.75495 0.07293 -0.003593 0.041934 -0.004898
23.94078 8.61126 1.25865 0.045218 -0.054386 0.063017
24.42268 11.01138 0.63381 -0.036365 -0.018976 0.027771
23.86792 12.29403 0.48460 -0.049112 0.013542 -0.025356
24.70099 13.41027 0.43842 0.009091 0.003790 0.004097
26.08726 13.27020 0.54939 -0.011201 0.048070 -0.025479
26.63807 12.00254 0.75572 -0.042658 0.046508 -0.023720
25.81267 10.88153 0.78301 0.024977 -0.045072 -0.024963
27.78484 14.60041 39.47935 -0.078250 -0.008205 0.036089
27.47950 15.54429 38.49638 0.011466 0.013972 -0.019288
28.39414 15.79308 37.47204 -0.014060 -0.029131 0.015526
29.60314 15.09390 37.42220 0.022260 0.063261 -0.007880
29.91098 14.17155 38.42471 -0.009513 0.005561 -0.000914
29.00783 13.92571 39.46223 -0.006519 -0.011740 0.044222
19.69765 4.30977 0.76720 -0.015710 0.002336 0.014983
23.59123 9.84621 0.64922 -0.011419 0.056711 0.004672
26.85013 14.43292 0.50822 0.023533 -0.020213 0.036204
18.17475 5.76612 39.75464 0.004736 -0.042095 -0.003857
21.60334 3.40247 1.77409 -0.007538 -0.005718 0.028453
21.70319 10.64114 39.47507 -0.058298 0.023393 -0.047350
24.95961 8.37350 1.88888 0.041904 -0.054659 0.006624
23.49902 5.79447 1.87922 -0.074637 0.009975 -0.016525
19.78677 8.33647 39.49932 0.017097 -0.017896 0.014780
22.79389 12.42477 0.36629 0.039955 -0.036916 0.034434
24.27773 14.40909 0.30980 0.022361 -0.051821 -0.008028
27.70776 11.87784 0.91556 0.008082 0.005750 -0.065819
26.25430 9.90373 0.94995 0.007525 -0.030234 -0.014785
26.52848 16.07746 38.54637 0.008685 -0.016244 0.017961
28.15612 16.54006 36.71269 0.006551 -0.020941 -0.038937
30.86753 13.64502 38.41661 -0.005932 0.000026 -0.035044
29.26341 13.23069 0.26226 0.000786 0.016383 -0.008423
19.10075 3.48790 0.80919 -0.013495 -0.054029 -0.007410
30.30756 15.28389 36.61060 0.027670 -0.006667 0.021794
-----------------------------------------------------------------------------------
total drift: 0.008907 -0.016526 -0.004896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3892245947 eV
energy without entropy= -292.4008609580 energy(sigma->0) = -292.39310338
d Force = 0.2695802E-02[ 0.170E-02, 0.369E-02] d Energy = 0.2720231E-02-0.244E-04
d Force = 0.6361869E+01[ 0.645E+01, 0.628E+01] d Ewald = 0.6361901E+01-0.319E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002720 1 .order -0.002696 -0.003695 -0.001697
(g-gl).g = 0.145E-01 g.g = 0.146E-01 gl.gl = 0.144E-01
g(Force) = 0.146E-01 g(Stress)= 0.000E+00 ortho =-0.469E-03
gamma = 1.00630
trial = 0.26152
opt step = 0.48362 (harmonic = 0.48362) maximal distance =0.02704966
next E = -292.389921 (d E = -0.00342)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3984941E-02 (-0.3162785E+00)
number of electron 140.0000021 magnetization
augmentation part 5.9263328 magnetization
free energy = -0.292385232144E+03 energy without entropy= -0.292396869057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4461888E-02 (-0.6316381E-02)
number of electron 140.0000021 magnetization
augmentation part 5.9256948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
1.0427
free energy = -0.292389694032E+03 energy without entropy= -0.292401326469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1871647E-03 (-0.1585567E-03)
number of electron 140.0000021 magnetization
augmentation part 5.9256529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
1.0015 2.0929
free energy = -0.292389506867E+03 energy without entropy= -0.292401141510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3720029E-03 (-0.9055879E-04)
number of electron 140.0000021 magnetization
augmentation part 5.9260232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
2.2251 0.9878 0.9878
free energy = -0.292389878870E+03 energy without entropy= -0.292401517088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2147489E-04 (-0.1732208E-04)
number of electron 140.0000021 magnetization
augmentation part 5.9259013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.3421 0.8217 1.1992 1.1992
free energy = -0.292389900345E+03 energy without entropy= -0.292401537429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 6) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1186033E-04 (-0.3839066E-05)
number of electron 140.0000021 magnetization
augmentation part 5.9257418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.3130 1.1964 1.1964 0.9588 0.9588
free energy = -0.292389912205E+03 energy without entropy= -0.292401548684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 7) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6412286E-05 (-0.4339638E-06)
number of electron 140.0000021 magnetization
augmentation part 5.9257418 magnetization
free energy = -0.292389918618E+03 energy without entropy= -0.292401555490E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3610 2 -60.4523 3 -60.4546 4 -62.3626 5 -60.3484
6 -60.4475 7 -60.4601 8 -60.3511 9 -62.3490 10 -62.3416
11 -60.3902 12 -59.2507 13 -59.1492 14 -60.5312 15 -59.2006
16 -59.2399 17 -60.4129 18 -59.0099 19 -59.0418 20 -58.9503
21 -59.0678 22 -59.0827 23 -75.6241 24 -75.8508 25 -81.5509
26 -80.9548 27 -80.9516 28 -80.9989 29 -81.0088 30 -43.1792
31 -43.1930 32 -42.3541 33 -42.4107 34 -42.5748 35 -42.3690
36 -42.3336 37 -42.2838 38 -42.3015 39 -42.4923 40 -45.4940
41 -42.2409
E-fermi : -5.7003 XC(G=0): -0.1255 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4310 2.00000
2 -27.3579 2.00000
3 -26.9473 2.00000
4 -26.9419 2.00000
5 -26.8768 2.00000
6 -24.7432 2.00000
7 -24.5496 2.00000
8 -22.8493 2.00000
9 -21.7874 2.00000
10 -21.4013 2.00000
11 -20.6999 2.00000
12 -20.0992 2.00000
13 -19.2817 2.00000
14 -18.9644 2.00000
15 -18.7182 2.00000
16 -18.5157 2.00000
17 -17.6343 2.00000
18 -17.6166 2.00000
19 -16.8085 2.00000
20 -16.1252 2.00000
21 -15.9520 2.00000
22 -15.3716 2.00000
23 -15.2734 2.00000
24 -15.1115 2.00000
25 -14.9671 2.00000
26 -14.4127 2.00000
27 -13.7873 2.00000
28 -13.6750 2.00000
29 -13.2905 2.00000
30 -12.8834 2.00000
31 -12.5247 2.00000
32 -12.4009 2.00000
33 -12.2187 2.00000
34 -11.9483 2.00000
35 -11.8973 2.00000
36 -11.8255 2.00000
37 -11.8190 2.00000
38 -11.5013 2.00000
39 -11.4092 2.00000
40 -11.2166 2.00000
41 -11.1600 2.00000
42 -11.0145 2.00000
43 -10.9811 2.00000
44 -10.8113 2.00000
45 -10.6708 2.00000
46 -10.5729 2.00000
47 -10.4508 2.00000
48 -10.3974 2.00000
49 -10.3498 2.00000
50 -10.1718 2.00000
51 -10.0752 2.00000
52 -9.8662 2.00000
53 -9.4772 2.00000
54 -9.1435 2.00000
55 -9.0134 2.00000
56 -8.8357 2.00000
57 -8.5568 2.00000
58 -8.0162 2.00000
59 -7.8539 2.00000
60 -7.7497 2.00000
61 -7.6195 2.00000
62 -7.3916 2.00000
63 -7.2528 2.00000
64 -7.1446 2.00000
65 -6.7606 2.00000
66 -6.7183 2.00000
67 -6.6495 2.00000
68 -6.5618 2.00000
69 -6.3284 2.00008
70 -5.8687 1.99992
71 -4.2617 -0.00000
72 -3.2632 -0.00000
73 -2.9495 -0.00000
74 -1.7162 -0.00000
75 -1.5535 -0.00000
76 -1.3742 -0.00000
77 -1.3265 -0.00000
78 -0.8020 -0.00000
79 -0.5967 -0.00000
80 -0.4480 -0.00000
81 -0.2450 0.00000
82 -0.1786 0.00000
83 -0.1600 0.00000
84 -0.1077 0.00000
85 -0.0510 0.00000
86 -0.0338 0.00000
87 0.0089 0.00000
88 0.0487 0.00000
89 0.0760 0.00000
90 0.0952 0.00000
91 0.1019 0.00000
92 0.1101 0.00000
93 0.1201 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.962
0.011 0.014 8.945 -0.004 -0.011 -19.659 0.005 0.020
-0.000 -0.000 -0.004 8.951 0.009 0.005 -19.673 -0.013
0.009 0.011 -0.011 0.009 8.962 0.020 -0.013 -19.685
total augmentation occupancy for first ion, spin component: 1
9.008 -4.291 -0.069 -0.180 -0.559 -0.012 -0.042 -0.126
-4.291 2.198 0.095 0.104 0.369 0.009 0.026 0.080
-0.069 0.095 1.598 -0.148 0.000 0.149 -0.027 -0.012
-0.180 0.104 -0.148 1.269 0.292 -0.027 0.101 0.049
-0.559 0.369 0.000 0.292 1.902 -0.012 0.049 0.197
-0.012 0.009 0.149 -0.027 -0.012 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.012 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10201.80779 11744.15530 192.68112 4874.08991 -3537.93232 796.68187
Hartree 11116.95069 12784.63750 3171.70342 4682.11941 -2655.03696 335.59948
E(xc) -555.09666 -556.18215 -564.27441 -0.33083 -4.10024 2.46042
Local -22817.23263-26069.84249 -5015.36659 -9589.28195 6116.50107 -1088.04206
n-local -261.00661 -259.30146 -247.19189 3.60491 6.49624 -8.14174
augment 27.60773 29.48439 27.17395 1.70230 0.55749 0.19080
Kinetic 2278.53674 2317.81176 2426.41046 27.64232 73.11836 -38.53551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0330892 -7.8372693 -7.4640724 -0.4539245 -0.3963645 0.2132575
in kB -0.1760665 -0.1961984 -0.1868557 -0.0113636 -0.0099226 0.0053387
external PRESSURE = -0.1863735 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 0.442E+02 0.317E+02 -.108E+03 -.406E+02 -.319E+02 -.254E+01 -.353E+01 0.170E+00 -.233E-03 0.112E-02 -.636E-03
0.120E+03 -.212E+01 0.502E+02 -.120E+03 0.317E+01 -.507E+02 0.308E+00 -.953E+00 0.378E+00 0.952E-04 0.193E-03 0.428E-03
-.431E+02 0.111E+03 -.512E+02 0.442E+02 -.111E+03 0.516E+02 -.102E+01 -.160E-01 -.364E+00 -.306E-03 0.856E-03 0.634E-03
0.422E+01 0.118E+03 -.356E+02 -.163E+01 -.114E+03 0.356E+02 -.250E+01 -.357E+01 0.364E-01 0.586E-03 0.151E-02 0.808E-04
-.141E+03 0.162E+03 -.112E+03 0.144E+03 -.164E+03 0.114E+03 -.233E+01 0.172E+01 -.158E+01 -.202E-03 0.637E-03 0.159E-02
-.509E+02 0.997E+02 -.561E+02 0.512E+02 -.101E+03 0.565E+02 -.285E+00 0.111E+01 -.364E+00 -.121E-03 0.616E-03 0.149E-02
0.115E+03 -.168E+02 0.541E+02 -.117E+03 0.166E+02 -.546E+02 0.118E+01 0.102E+00 0.454E+00 0.108E-03 0.353E-03 0.154E-02
0.204E+03 -.758E+02 0.110E+03 -.206E+03 0.774E+02 -.112E+03 0.240E+01 -.161E+01 0.156E+01 0.883E-04 -.503E-03 0.967E-03
0.973E+02 -.774E+01 0.450E+02 -.994E+02 0.404E+01 -.448E+02 0.207E+01 0.385E+01 -.284E+00 0.425E-03 0.931E-03 0.197E-02
-.340E+02 0.835E+02 -.534E+02 0.311E+02 -.868E+02 0.531E+02 0.288E+01 0.324E+01 0.301E+00 -.178E-05 0.720E-03 0.737E-03
-.198E+02 -.475E+02 -.117E+02 0.237E+02 0.529E+02 0.115E+02 -.387E+01 -.546E+01 0.189E+00 0.512E-03 0.535E-03 0.150E-02
0.162E+03 -.153E+03 -.708E+01 -.164E+03 0.154E+03 0.713E+01 0.233E+01 -.113E+01 -.613E-01 0.183E-03 0.772E-03 0.300E-02
0.132E+03 -.211E+03 -.643E+01 -.133E+03 0.212E+03 0.604E+01 0.748E+00 -.148E+01 0.374E+00 0.536E-03 0.107E-02 0.202E-02
-.557E+01 -.540E+02 -.520E+02 0.178E+01 0.484E+02 0.517E+02 0.380E+01 0.557E+01 0.286E+00 0.108E-02 0.204E-02 -.827E-04
-.201E+03 0.523E+02 -.651E+02 0.203E+03 -.526E+02 0.657E+02 -.146E+01 0.383E+00 -.583E+00 0.584E-03 0.118E-03 -.162E-02
-.172E+03 0.978E+02 -.325E+02 0.174E+03 -.997E+02 0.327E+02 -.169E+01 0.192E+01 -.182E+00 0.842E-03 -.381E-03 -.920E-03
-.754E+02 -.920E+02 0.115E+02 0.797E+02 0.927E+02 -.169E+02 -.440E+01 -.725E+00 0.543E+01 -.151E-02 -.687E-03 0.253E-02
0.823E+02 -.197E+03 0.856E+02 -.836E+02 0.198E+03 -.860E+02 0.119E+01 -.919E+00 0.377E+00 -.685E-03 -.740E-03 0.118E-02
-.156E+02 -.182E+03 0.182E+03 0.157E+02 0.182E+03 -.183E+03 -.136E+00 -.703E+00 0.906E+00 0.183E-03 0.615E-03 0.430E-03
-.176E+03 -.718E+02 0.179E+03 0.177E+03 0.720E+02 -.180E+03 -.710E+00 -.140E+00 0.928E+00 0.165E-02 0.127E-02 0.100E-02
-.242E+03 0.479E+02 0.480E+02 0.243E+03 -.482E+02 -.484E+02 -.105E+01 0.304E+00 0.442E+00 0.118E-02 0.154E-02 0.229E-02
-.188E+03 0.602E+02 -.728E+02 0.189E+03 -.609E+02 0.736E+02 -.951E+00 0.657E+00 -.805E+00 0.901E-04 0.100E-02 0.149E-02
0.207E+03 0.294E+03 -.758E+01 -.209E+03 -.296E+03 0.724E+01 0.120E+01 0.211E+01 0.346E+00 -.220E-03 0.222E-03 -.120E-02
-.277E+02 -.528E+02 -.479E+01 0.290E+02 0.546E+02 0.447E+01 -.131E+01 -.175E+01 0.339E+00 -.171E-03 0.149E-02 0.222E-02
-.253E+02 -.293E+03 -.230E+03 0.191E+02 0.324E+03 0.258E+03 0.630E+01 -.316E+02 -.280E+02 -.104E-02 0.526E-03 0.367E-03
0.471E+03 0.269E+01 0.175E+03 -.522E+03 0.887E+01 -.197E+03 0.504E+02 -.116E+02 0.221E+02 0.514E-03 -.519E-03 -.691E-03
-.157E+03 0.437E+03 -.191E+03 0.186E+03 -.479E+03 0.215E+03 -.282E+02 0.427E+02 -.233E+02 0.257E-03 0.803E-03 -.445E-03
0.328E+03 -.297E+03 0.266E+03 -.355E+03 0.337E+03 -.294E+03 0.276E+02 -.398E+02 0.278E+02 0.118E-02 0.125E-03 0.294E-02
-.375E+03 0.194E+03 -.299E+03 0.421E+03 -.205E+03 0.328E+03 -.461E+02 0.117E+02 -.295E+02 -.578E-03 0.934E-03 0.322E-02
-.673E+02 0.606E+02 -.480E+02 0.716E+02 -.634E+02 0.507E+02 -.434E+01 0.288E+01 -.275E+01 0.169E-03 0.173E-03 0.150E-03
0.811E+02 -.416E+02 0.475E+02 -.853E+02 0.445E+02 -.503E+02 0.429E+01 -.296E+01 0.278E+01 0.166E-04 -.121E-03 0.312E-03
0.812E+02 -.550E+02 0.125E+01 -.870E+02 0.556E+02 -.192E+01 0.586E+01 -.682E+00 0.697E+00 0.897E-04 0.184E-03 0.598E-03
0.521E+02 -.901E+02 0.372E+01 -.543E+02 0.953E+02 -.439E+01 0.221E+01 -.527E+01 0.659E+00 0.175E-03 0.114E-03 0.422E-03
-.900E+02 0.260E+02 -.273E+02 0.957E+02 -.267E+02 0.281E+02 -.567E+01 0.705E+00 -.854E+00 -.291E-04 0.430E-04 -.185E-03
-.737E+02 0.591E+02 -.107E+02 0.761E+02 -.646E+02 0.117E+02 -.240E+01 0.539E+01 -.100E+01 0.245E-03 -.864E-04 -.213E-03
0.605E+02 -.704E+02 0.171E+02 -.655E+02 0.732E+02 -.168E+02 0.502E+01 -.278E+01 -.281E+00 -.707E-04 -.165E-03 0.369E-03
0.843E+01 -.677E+02 0.672E+02 -.968E+01 0.717E+02 -.713E+02 0.125E+01 -.395E+01 0.399E+01 0.107E-03 0.858E-04 0.972E-04
-.891E+02 0.320E+02 0.835E+01 0.941E+02 -.347E+02 -.842E+01 -.505E+01 0.273E+01 0.247E-01 0.172E-03 0.207E-03 0.396E-03
-.609E+02 0.404E+02 -.535E+02 0.623E+02 -.440E+02 0.577E+02 -.139E+01 0.363E+01 -.422E+01 -.114E-03 0.761E-04 0.235E-03
0.740E+02 0.103E+03 -.452E+01 -.785E+02 -.109E+03 0.481E+01 0.442E+01 0.608E+01 -.293E+00 -.275E-03 -.128E-03 -.709E-04
-.633E+02 -.216E+02 0.684E+02 0.671E+02 0.226E+02 -.727E+02 -.372E+01 -.101E+01 0.428E+01 0.259E-03 0.202E-03 0.242E-03
-----------------------------------------------------------------------------------------------
-.436E+01 0.249E+02 0.195E+02 -.227E-12 -.210E-12 0.185E-12 0.437E+01 -.249E+02 -.195E+02 0.576E-02 0.178E-01 0.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27538 5.53013 0.23028 -0.008312 0.093322 -0.023820
20.44725 6.44933 0.39386 -0.036251 0.097022 -0.071601
21.47525 5.73976 1.03511 0.052927 0.006047 0.040205
21.00502 4.33699 1.26594 0.087199 -0.026810 0.048573
22.69164 6.33140 1.37582 0.028096 0.114228 -0.015543
22.80924 7.67490 1.01461 -0.001329 -0.109681 0.046222
21.80313 8.37075 0.33849 0.010863 -0.039035 0.016292
20.58078 7.78620 0.01064 -0.000444 -0.065857 0.022654
22.29242 9.75281 0.07462 -0.054435 0.153022 -0.064775
23.93726 8.61161 1.26740 -0.016281 -0.024091 -0.008925
24.42159 11.01165 0.63733 -0.032509 -0.068599 0.011015
23.86694 12.29387 0.48998 -0.046267 0.011431 -0.010969
24.70100 13.40913 0.44164 -0.014020 0.035371 -0.019238
26.08753 13.26871 0.54439 0.003625 0.038082 0.009740
26.63845 12.00044 0.74946 -0.028428 0.025588 -0.032602
25.81226 10.87933 0.77956 0.020791 -0.007163 -0.012857
27.78483 14.60022 39.47517 -0.037758 0.010832 0.024808
27.47990 15.54451 38.49211 -0.022286 0.003631 -0.011229
28.39434 15.79563 37.46826 0.000263 -0.026912 0.022863
29.60561 15.10009 37.41957 -0.000732 0.037400 0.043036
29.91493 14.17898 38.42343 -0.015634 0.015755 0.007097
29.01125 13.93091 39.46052 -0.008823 -0.035725 0.046940
19.69769 4.30605 0.76519 0.018763 0.072289 0.005282
23.58971 9.84602 0.65322 -0.014929 0.046252 0.021205
26.85006 14.43215 0.50340 0.012047 -0.041446 0.026525
18.17571 5.76384 39.75330 0.008111 -0.043491 -0.007088
21.60308 3.39963 1.77175 -0.015234 0.031880 0.018788
21.70395 10.63882 39.47303 -0.009192 -0.040020 -0.003662
24.95323 8.37554 1.90033 0.113480 -0.068528 0.052460
23.49576 5.79440 1.88589 -0.085307 0.012793 -0.019013
19.78736 8.33298 39.49787 0.007808 -0.015189 0.009149
22.79227 12.42385 0.37746 0.037690 -0.028564 0.030219
24.27752 14.40852 0.31461 0.028424 -0.062627 -0.003803
27.70926 11.87345 0.90433 -0.011336 0.015992 -0.069194
26.25305 9.90099 0.94575 0.009982 -0.030009 -0.018202
26.52634 16.07404 38.54213 0.023399 -0.015550 0.010936
28.15637 16.54356 36.71006 0.000163 -0.020896 -0.044158
30.87445 13.65744 38.41865 -0.013506 -0.001581 -0.038909
29.26834 13.23598 0.26136 -0.005356 0.036256 -0.026931
19.10171 3.48462 0.80510 -0.034164 -0.089346 -0.003534
30.31048 15.29114 36.61018 0.048900 0.003932 -0.007957
-----------------------------------------------------------------------------------
total drift: 0.013488 -0.003738 -0.006925
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3899186177 eV
energy without entropy= -292.4015554896 energy(sigma->0) = -292.39379757
d Force = 0.6910653E-03[-0.589E-04, 0.144E-02] d Energy = 0.6940230E-03-0.296E-05
d Force = 0.5533721E+01[ 0.559E+01, 0.547E+01] d Ewald = 0.5533742E+01-0.208E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1797764E-02 (-0.2579395E+00)
number of electron 140.0000023 magnetization
augmentation part 5.9261752 magnetization
free energy = -0.292388114441E+03 energy without entropy= -0.292399750507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3587258E-02 (-0.5157508E-02)
number of electron 140.0000023 magnetization
augmentation part 5.9261895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
1.0774
free energy = -0.292391701699E+03 energy without entropy= -0.292403333649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1602836E-03 (-0.1443612E-03)
number of electron 140.0000023 magnetization
augmentation part 5.9256857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
1.0022 2.0638
free energy = -0.292391541416E+03 energy without entropy= -0.292403174709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3144608E-03 (-0.6555329E-04)
number of electron 140.0000023 magnetization
augmentation part 5.9262186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
2.2384 0.9967 0.9967
free energy = -0.292391855876E+03 energy without entropy= -0.292403491900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2232464E-04 (-0.1221732E-04)
number of electron 140.0000023 magnetization
augmentation part 5.9260371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.3567 0.8301 1.2181 1.2181
free energy = -0.292391878201E+03 energy without entropy= -0.292403513517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 6) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.8790026E-05 (-0.2189747E-05)
number of electron 140.0000023 magnetization
augmentation part 5.9260371 magnetization
free energy = -0.292391886991E+03 energy without entropy= -0.292403521848E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3568 2 -60.4513 3 -60.4542 4 -62.3605 5 -60.3457
6 -60.4482 7 -60.4608 8 -60.3485 9 -62.3522 10 -62.3437
11 -60.3889 12 -59.2527 13 -59.1499 14 -60.5354 15 -59.2036
16 -59.2432 17 -60.4161 18 -59.0111 19 -59.0440 20 -58.9516
21 -59.0687 22 -59.0839 23 -75.6116 24 -75.8477 25 -81.5579
26 -80.9529 27 -80.9547 28 -81.0078 29 -81.0089 30 -43.1798
31 -43.1894 32 -42.3718 33 -42.4202 34 -42.5675 35 -42.3720
36 -42.3358 37 -42.2786 38 -42.2979 39 -42.4979 40 -45.4714
41 -42.2441
E-fermi : -5.6991 XC(G=0): -0.1246 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4297 2.00000
2 -27.3617 2.00000
3 -26.9539 2.00000
4 -26.9526 2.00000
5 -26.8866 2.00000
6 -24.7391 2.00000
7 -24.5377 2.00000
8 -22.8498 2.00000
9 -21.7825 2.00000
10 -21.3975 2.00000
11 -20.6952 2.00000
12 -20.1057 2.00000
13 -19.2815 2.00000
14 -18.9627 2.00000
15 -18.7155 2.00000
16 -18.5152 2.00000
17 -17.6331 2.00000
18 -17.6130 2.00000
19 -16.8010 2.00000
20 -16.1270 2.00000
21 -15.9478 2.00000
22 -15.3706 2.00000
23 -15.2670 2.00000
24 -15.1133 2.00000
25 -14.9679 2.00000
26 -14.4092 2.00000
27 -13.7863 2.00000
28 -13.6763 2.00000
29 -13.2873 2.00000
30 -12.8813 2.00000
31 -12.5217 2.00000
32 -12.4043 2.00000
33 -12.2159 2.00000
34 -11.9466 2.00000
35 -11.8961 2.00000
36 -11.8254 2.00000
37 -11.8217 2.00000
38 -11.5043 2.00000
39 -11.4144 2.00000
40 -11.2151 2.00000
41 -11.1608 2.00000
42 -11.0154 2.00000
43 -10.9857 2.00000
44 -10.8123 2.00000
45 -10.6763 2.00000
46 -10.5720 2.00000
47 -10.4541 2.00000
48 -10.3996 2.00000
49 -10.3537 2.00000
50 -10.1710 2.00000
51 -10.0764 2.00000
52 -9.8609 2.00000
53 -9.4776 2.00000
54 -9.1434 2.00000
55 -9.0167 2.00000
56 -8.8378 2.00000
57 -8.5564 2.00000
58 -8.0168 2.00000
59 -7.8517 2.00000
60 -7.7552 2.00000
61 -7.6137 2.00000
62 -7.3937 2.00000
63 -7.2569 2.00000
64 -7.1462 2.00000
65 -6.7619 2.00000
66 -6.7167 2.00000
67 -6.6515 2.00000
68 -6.5609 2.00000
69 -6.3290 2.00008
70 -5.8674 1.99992
71 -4.2622 -0.00000
72 -3.2582 -0.00000
73 -2.9455 -0.00000
74 -1.7177 -0.00000
75 -1.5559 -0.00000
76 -1.3786 -0.00000
77 -1.3292 -0.00000
78 -0.8011 -0.00000
79 -0.5954 -0.00000
80 -0.4478 -0.00000
81 -0.2434 0.00000
82 -0.1764 0.00000
83 -0.1582 0.00000
84 -0.1087 0.00000
85 -0.0516 0.00000
86 -0.0347 0.00000
87 0.0099 0.00000
88 0.0488 0.00000
89 0.0769 0.00000
90 0.0962 0.00000
91 0.1032 0.00000
92 0.1112 0.00000
93 0.1210 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.962
0.011 0.014 8.945 -0.004 -0.011 -19.658 0.005 0.020
-0.000 -0.000 -0.004 8.950 0.009 0.005 -19.672 -0.013
0.009 0.011 -0.011 0.009 8.962 0.020 -0.013 -19.684
total augmentation occupancy for first ion, spin component: 1
9.017 -4.297 -0.067 -0.182 -0.563 -0.011 -0.042 -0.126
-4.297 2.201 0.094 0.105 0.372 0.009 0.026 0.081
-0.067 0.094 1.598 -0.147 0.001 0.149 -0.027 -0.012
-0.182 0.105 -0.147 1.270 0.292 -0.027 0.101 0.049
-0.563 0.372 0.001 0.292 1.904 -0.011 0.049 0.197
-0.011 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.081 -0.012 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10193.16476 11739.56579 200.52515 4879.15926 -3539.80827 797.66327
Hartree 11109.96331 12780.64826 3177.25959 4685.08037 -2656.57628 336.83458
E(xc) -555.09130 -556.17693 -564.25395 -0.32012 -4.10121 2.45929
Local -22801.81484-26061.19972 -5028.61672 -9597.05111 6119.81406 -1090.38444
n-local -260.98755 -259.28384 -247.21583 3.62161 6.49616 -8.16353
augment 27.61195 29.48619 27.17620 1.69550 0.56115 0.19284
Kinetic 2278.55252 2317.75835 2426.19303 27.24924 73.18473 -38.37347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2012905 -7.8020367 -7.5326729 -0.5652559 -0.4296679 0.2285526
in kB -0.1802773 -0.1953163 -0.1885731 -0.0141506 -0.0107563 0.0057216
external PRESSURE = -0.1880556 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.443E+02 0.318E+02 -.108E+03 -.407E+02 -.320E+02 -.255E+01 -.353E+01 0.171E+00 -.755E-03 0.240E-02 -.217E-02
0.120E+03 -.182E+01 0.501E+02 -.120E+03 0.280E+01 -.505E+02 0.320E+00 -.989E+00 0.385E+00 -.558E-03 0.224E-02 -.526E-03
-.430E+02 0.111E+03 -.513E+02 0.440E+02 -.111E+03 0.517E+02 -.103E+01 0.116E-02 -.363E+00 -.164E-03 0.129E-02 0.149E-02
0.434E+01 0.118E+03 -.355E+02 -.183E+01 -.114E+03 0.355E+02 -.250E+01 -.358E+01 0.258E-01 0.214E-02 0.194E-03 0.536E-03
-.141E+03 0.162E+03 -.113E+03 0.143E+03 -.164E+03 0.115E+03 -.233E+01 0.167E+01 -.159E+01 -.164E-02 0.102E-02 0.329E-02
-.510E+02 0.991E+02 -.561E+02 0.513E+02 -.100E+03 0.565E+02 -.274E+00 0.117E+01 -.351E+00 -.258E-02 0.934E-04 0.331E-02
0.115E+03 -.171E+02 0.542E+02 -.116E+03 0.169E+02 -.546E+02 0.118E+01 0.617E-01 0.454E+00 -.231E-02 0.857E-03 0.153E-02
0.203E+03 -.761E+02 0.111E+03 -.206E+03 0.777E+02 -.112E+03 0.239E+01 -.156E+01 0.155E+01 -.112E-02 -.355E-03 0.447E-03
0.968E+02 -.738E+01 0.447E+02 -.989E+02 0.359E+01 -.444E+02 0.205E+01 0.381E+01 -.282E+00 -.234E-02 0.501E-02 -.801E-04
-.338E+02 0.830E+02 -.542E+02 0.310E+02 -.862E+02 0.539E+02 0.290E+01 0.324E+01 0.299E+00 -.339E-02 0.274E-02 0.215E-02
-.201E+02 -.478E+02 -.124E+02 0.240E+02 0.532E+02 0.122E+02 -.386E+01 -.545E+01 0.162E+00 -.201E-02 0.455E-03 0.147E-02
0.161E+03 -.153E+03 -.775E+01 -.164E+03 0.154E+03 0.781E+01 0.235E+01 -.114E+01 -.435E-01 -.276E-02 0.889E-03 0.395E-02
0.132E+03 -.211E+03 -.714E+01 -.133E+03 0.212E+03 0.677E+01 0.742E+00 -.149E+01 0.345E+00 -.604E-03 0.263E-02 0.245E-02
-.566E+01 -.536E+02 -.510E+02 0.184E+01 0.480E+02 0.507E+02 0.380E+01 0.556E+01 0.318E+00 0.238E-02 0.571E-02 -.976E-03
-.201E+03 0.525E+02 -.641E+02 0.203E+03 -.528E+02 0.647E+02 -.144E+01 0.360E+00 -.598E+00 0.949E-03 0.782E-03 -.409E-02
-.172E+03 0.981E+02 -.316E+02 0.174E+03 -.100E+03 0.317E+02 -.170E+01 0.192E+01 -.148E+00 -.268E-04 -.302E-03 -.268E-02
-.752E+02 -.915E+02 0.121E+02 0.796E+02 0.922E+02 -.175E+02 -.437E+01 -.718E+00 0.545E+01 -.370E-02 -.416E-03 0.530E-02
0.825E+02 -.196E+03 0.858E+02 -.837E+02 0.197E+03 -.861E+02 0.117E+01 -.949E+00 0.382E+00 -.184E-02 -.731E-03 0.146E-02
-.152E+02 -.181E+03 0.182E+03 0.153E+02 0.182E+03 -.183E+03 -.128E+00 -.680E+00 0.909E+00 0.155E-03 0.112E-02 0.394E-04
-.176E+03 -.721E+02 0.179E+03 0.177E+03 0.723E+02 -.179E+03 -.714E+00 -.168E+00 0.935E+00 0.263E-02 0.241E-02 0.143E-02
-.242E+03 0.475E+02 0.476E+02 0.243E+03 -.478E+02 -.481E+02 -.104E+01 0.304E+00 0.459E+00 0.243E-02 0.313E-02 0.322E-02
-.188E+03 0.597E+02 -.730E+02 0.189E+03 -.604E+02 0.739E+02 -.961E+00 0.649E+00 -.841E+00 0.567E-03 0.215E-02 0.267E-02
0.207E+03 0.294E+03 -.729E+01 -.209E+03 -.296E+03 0.698E+01 0.120E+01 0.210E+01 0.319E+00 0.871E-03 0.247E-03 -.276E-02
-.276E+02 -.523E+02 -.540E+01 0.289E+02 0.540E+02 0.511E+01 -.131E+01 -.172E+01 0.342E+00 -.195E-02 0.548E-02 0.310E-02
-.253E+02 -.292E+03 -.230E+03 0.191E+02 0.324E+03 0.258E+03 0.628E+01 -.316E+02 -.280E+02 -.185E-03 0.285E-02 0.135E-02
0.471E+03 0.290E+01 0.175E+03 -.522E+03 0.861E+01 -.197E+03 0.505E+02 -.115E+02 0.221E+02 0.251E-02 -.628E-03 -.303E-02
-.158E+03 0.437E+03 -.191E+03 0.186E+03 -.480E+03 0.214E+03 -.282E+02 0.428E+02 -.233E+02 0.142E-02 -.104E-02 -.196E-02
0.327E+03 -.297E+03 0.268E+03 -.355E+03 0.337E+03 -.296E+03 0.277E+02 -.398E+02 0.280E+02 -.799E-03 0.701E-03 -.920E-03
-.374E+03 0.192E+03 -.300E+03 0.420E+03 -.204E+03 0.330E+03 -.460E+02 0.117E+02 -.296E+02 -.565E-02 0.368E-02 0.136E-01
-.672E+02 0.606E+02 -.481E+02 0.715E+02 -.635E+02 0.509E+02 -.433E+01 0.289E+01 -.275E+01 -.223E-03 0.646E-04 0.322E-03
0.810E+02 -.415E+02 0.477E+02 -.853E+02 0.445E+02 -.504E+02 0.429E+01 -.296E+01 0.278E+01 -.808E-05 0.136E-03 0.203E-03
0.813E+02 -.549E+02 0.735E+00 -.872E+02 0.556E+02 -.138E+01 0.588E+01 -.678E+00 0.667E+00 -.360E-03 0.381E-04 0.608E-03
0.521E+02 -.902E+02 0.355E+01 -.543E+02 0.955E+02 -.421E+01 0.221E+01 -.529E+01 0.654E+00 0.958E-04 0.238E-03 0.491E-03
-.900E+02 0.262E+02 -.268E+02 0.956E+02 -.269E+02 0.276E+02 -.566E+01 0.717E+00 -.824E+00 0.143E-03 0.250E-03 -.507E-03
-.736E+02 0.593E+02 -.104E+02 0.760E+02 -.647E+02 0.114E+02 -.239E+01 0.539E+01 -.100E+01 0.180E-03 0.128E-03 -.526E-03
0.607E+02 -.702E+02 0.172E+02 -.657E+02 0.729E+02 -.169E+02 0.504E+01 -.277E+01 -.285E+00 -.241E-03 -.216E-03 0.486E-03
0.845E+01 -.677E+02 0.672E+02 -.970E+01 0.716E+02 -.712E+02 0.125E+01 -.395E+01 0.398E+01 0.887E-04 0.123E-03 0.606E-04
-.892E+02 0.317E+02 0.817E+01 0.942E+02 -.344E+02 -.822E+01 -.505E+01 0.271E+01 0.120E-01 0.297E-03 0.465E-03 0.500E-03
-.610E+02 0.403E+02 -.536E+02 0.624E+02 -.439E+02 0.578E+02 -.140E+01 0.363E+01 -.422E+01 -.737E-04 0.345E-03 0.339E-03
0.739E+02 0.103E+03 -.430E+01 -.782E+02 -.109E+03 0.457E+01 0.439E+01 0.606E+01 -.277E+00 -.133E-03 -.234E-03 -.137E-03
-.634E+02 -.217E+02 0.683E+02 0.671E+02 0.227E+02 -.726E+02 -.373E+01 -.101E+01 0.428E+01 0.363E-03 0.343E-03 0.282E-03
-----------------------------------------------------------------------------------------------
-.460E+01 0.248E+02 0.194E+02 0.128E-12 -.203E-12 -.853E-13 0.462E+01 -.248E+02 -.195E+02 -.182E-01 0.463E-01 0.357E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27606 5.52873 0.22875 0.005685 0.043523 0.001678
20.44653 6.44846 0.39383 0.000191 -0.009441 -0.029256
21.47440 5.73827 1.03698 0.039214 0.049874 0.026498
21.00586 4.33533 1.26586 0.006854 0.003880 0.007396
22.68902 6.33234 1.38044 0.011070 0.006344 -0.003902
22.80713 7.67326 1.01897 0.000454 0.038756 0.019848
21.80228 8.37006 0.34038 0.014533 -0.064887 0.018815
20.58068 7.78293 0.01093 0.019682 0.047490 -0.000453
22.29192 9.75313 0.07518 -0.018792 0.030923 -0.002423
23.93385 8.61157 1.27518 0.041880 -0.017753 -0.002380
24.42013 11.01088 0.64067 0.004708 -0.037527 -0.005315
23.86537 12.29390 0.49467 0.035142 -0.019970 0.013622
24.70080 13.40862 0.44427 -0.022122 -0.002224 -0.029903
26.08783 13.26792 0.54003 -0.011119 0.004139 0.036216
26.63837 11.99892 0.74332 -0.001635 -0.005225 -0.035806
25.81219 10.87723 0.77625 -0.014134 0.021420 -0.005550
27.78427 14.60021 39.47176 0.032935 0.012660 0.007511
27.47993 15.54476 38.48809 -0.035570 -0.029819 0.015021
28.39452 15.79754 37.46519 -0.002119 0.008428 0.001817
29.60782 15.10623 37.41782 0.005385 0.008541 0.062784
29.91827 14.18592 38.42238 -0.020914 0.013464 0.036502
29.01421 13.93508 39.45966 -0.030942 -0.001790 -0.006943
19.69800 4.30376 0.76345 0.015490 0.053300 0.009689
23.58812 9.84653 0.65714 -0.028713 -0.012615 0.045723
26.85017 14.43083 0.49945 0.004416 -0.032989 0.021446
18.17669 5.76113 39.75198 -0.034788 -0.022126 -0.031149
21.60261 3.39754 1.76991 0.033392 -0.018092 0.054102
21.70450 10.63613 39.47114 -0.045969 0.042818 -0.051572
24.94914 8.37638 1.91146 0.040201 -0.042680 0.003756
23.49156 5.79453 1.89164 -0.073962 0.014796 -0.012169
19.78800 8.32960 39.49670 0.007112 -0.016995 0.008973
22.79137 12.42259 0.38799 -0.007803 -0.010591 0.021142
24.27775 14.40708 0.31890 0.012663 -0.023916 -0.006036
27.71045 11.86971 0.89316 -0.034815 0.027302 -0.071650
26.25207 9.89807 0.94168 0.013150 -0.021289 -0.021913
26.52475 16.07071 38.53845 0.016963 -0.002849 0.002109
28.15661 16.54642 36.70703 -0.001655 -0.035789 -0.031096
30.88049 13.66864 38.41992 -0.024481 0.000061 -0.040312
29.27271 13.24129 0.26015 -0.001162 0.023580 -0.009139
19.10208 3.48035 0.80135 0.002986 -0.033879 -0.006115
30.31384 15.29774 36.60969 0.046590 0.011146 -0.011563
-----------------------------------------------------------------------------------
total drift: 0.009995 -0.000575 -0.012128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3918869911 eV
energy without entropy= -292.4035218483 energy(sigma->0) = -292.39576528
d Force = 0.1950048E-02[ 0.840E-03, 0.306E-02] d Energy = 0.1968373E-02-0.183E-04
d Force = 0.5388727E+01[ 0.544E+01, 0.534E+01] d Ewald = 0.5388752E+01-0.253E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001968 1 .order -0.001950 -0.003060 -0.000840
(g-gl).g = 0.957E-02 g.g = 0.102E-01 gl.gl = 0.146E-01
g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho =-0.265E-03
gamma = 0.65578
trial = 0.30594
opt step = 0.42165 (harmonic = 0.42165) maximal distance =0.01543340
next E = -292.392027 (d E = -0.00211)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3718182E-03 (-0.3692134E-01)
number of electron 140.0000025 magnetization
augmentation part 5.9260570 magnetization
free energy = -0.292391506383E+03 energy without entropy= -0.292403141125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5206153E-03 (-0.7366632E-03)
number of electron 140.0000025 magnetization
augmentation part 5.9260494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
1.0913
free energy = -0.292392026998E+03 energy without entropy= -0.292403660325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1748318E-04 (-0.2032622E-04)
number of electron 140.0000025 magnetization
augmentation part 5.9259013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
0.9946 2.0954
free energy = -0.292392009515E+03 energy without entropy= -0.292403643373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) :-0.4710629E-04 (-0.9169195E-05)
number of electron 140.0000025 magnetization
augmentation part 5.9260924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
2.2488 1.0025 1.0025
free energy = -0.292392056621E+03 energy without entropy= -0.292403691472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6437755E-05 (-0.1640452E-05)
number of electron 140.0000025 magnetization
augmentation part 5.9260924 magnetization
free energy = -0.292392063059E+03 energy without entropy= -0.292403697662E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3553 2 -60.4509 3 -60.4540 4 -62.3591 5 -60.3445
6 -60.4480 7 -60.4608 8 -60.3478 9 -62.3535 10 -62.3441
11 -60.3886 12 -59.2534 13 -59.1502 14 -60.5369 15 -59.2047
16 -59.2444 17 -60.4172 18 -59.0115 19 -59.0444 20 -58.9518
21 -59.0691 22 -59.0847 23 -75.6060 24 -75.8471 25 -81.5646
26 -80.9523 27 -80.9558 28 -81.0123 29 -81.0086 30 -43.1799
31 -43.1881 32 -42.3788 33 -42.4240 34 -42.5646 35 -42.3732
36 -42.3366 37 -42.2767 38 -42.2965 39 -42.5000 40 -45.4624
41 -42.2454
E-fermi : -5.6992 XC(G=0): -0.1237 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4296 2.00000
2 -27.3630 2.00000
3 -26.9604 2.00000
4 -26.9545 2.00000
5 -26.8902 2.00000
6 -24.7376 2.00000
7 -24.5327 2.00000
8 -22.8499 2.00000
9 -21.7807 2.00000
10 -21.3961 2.00000
11 -20.6934 2.00000
12 -20.1081 2.00000
13 -19.2815 2.00000
14 -18.9621 2.00000
15 -18.7145 2.00000
16 -18.5151 2.00000
17 -17.6325 2.00000
18 -17.6116 2.00000
19 -16.7980 2.00000
20 -16.1279 2.00000
21 -15.9461 2.00000
22 -15.3702 2.00000
23 -15.2644 2.00000
24 -15.1140 2.00000
25 -14.9683 2.00000
26 -14.4078 2.00000
27 -13.7859 2.00000
28 -13.6771 2.00000
29 -13.2860 2.00000
30 -12.8804 2.00000
31 -12.5206 2.00000
32 -12.4058 2.00000
33 -12.2147 2.00000
34 -11.9461 2.00000
35 -11.8958 2.00000
36 -11.8254 2.00000
37 -11.8224 2.00000
38 -11.5055 2.00000
39 -11.4169 2.00000
40 -11.2146 2.00000
41 -11.1611 2.00000
42 -11.0157 2.00000
43 -10.9878 2.00000
44 -10.8129 2.00000
45 -10.6784 2.00000
46 -10.5716 2.00000
47 -10.4554 2.00000
48 -10.4004 2.00000
49 -10.3551 2.00000
50 -10.1708 2.00000
51 -10.0768 2.00000
52 -9.8587 2.00000
53 -9.4779 2.00000
54 -9.1436 2.00000
55 -9.0180 2.00000
56 -8.8388 2.00000
57 -8.5564 2.00000
58 -8.0174 2.00000
59 -7.8508 2.00000
60 -7.7573 2.00000
61 -7.6111 2.00000
62 -7.3944 2.00000
63 -7.2586 2.00000
64 -7.1479 2.00000
65 -6.7625 2.00000
66 -6.7161 2.00000
67 -6.6523 2.00000
68 -6.5605 2.00000
69 -6.3293 2.00008
70 -5.8675 1.99992
71 -4.2623 -0.00000
72 -3.2563 -0.00000
73 -2.9439 -0.00000
74 -1.7183 -0.00000
75 -1.5570 -0.00000
76 -1.3803 -0.00000
77 -1.3303 -0.00000
78 -0.8006 -0.00000
79 -0.5951 -0.00000
80 -0.4469 -0.00000
81 -0.2434 0.00000
82 -0.1751 0.00000
83 -0.1571 0.00000
84 -0.1087 0.00000
85 -0.0510 0.00000
86 -0.0347 0.00000
87 0.0109 0.00000
88 0.0489 0.00000
89 0.0778 0.00000
90 0.0973 0.00000
91 0.1042 0.00000
92 0.1121 0.00000
93 0.1215 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.944 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.962
0.011 0.014 8.944 -0.004 -0.011 -19.658 0.005 0.020
-0.000 -0.000 -0.004 8.950 0.009 0.005 -19.672 -0.013
0.009 0.011 -0.011 0.009 8.962 0.020 -0.013 -19.684
total augmentation occupancy for first ion, spin component: 1
9.020 -4.299 -0.066 -0.183 -0.564 -0.011 -0.042 -0.127
-4.299 2.203 0.093 0.106 0.373 0.009 0.027 0.081
-0.066 0.093 1.598 -0.147 0.001 0.149 -0.027 -0.012
-0.183 0.106 -0.147 1.270 0.293 -0.027 0.101 0.049
-0.564 0.373 0.001 0.293 1.905 -0.011 0.049 0.197
-0.011 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.127 0.081 -0.012 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10189.85708 11737.81644 203.51965 4881.07308 -3540.49479 798.02215
Hartree 11107.30461 12779.13338 3179.38745 4686.19376 -2657.13570 337.29246
E(xc) -555.08817 -556.17385 -564.24508 -0.31609 -4.10154 2.45885
Local -22795.92099-26057.90242 -5033.67435 -9599.98009 6121.02103 -1091.24754
n-local -260.97997 -259.27713 -247.22297 3.62952 6.49271 -8.17456
augment 27.61559 29.48893 27.17928 1.69287 0.56268 0.19373
Kinetic 2278.56630 2317.74499 2426.11898 27.10045 73.21013 -38.30964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2456842 -7.7697985 -7.5371815 -0.6064982 -0.4454713 0.2354484
in kB -0.1813886 -0.1945093 -0.1886860 -0.0151831 -0.0111519 0.0058942
external PRESSURE = -0.1881946 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.443E+02 0.319E+02 -.108E+03 -.407E+02 -.320E+02 -.255E+01 -.353E+01 0.170E+00 0.543E-03 0.484E-03 -.948E-03
0.120E+03 -.170E+01 0.501E+02 -.120E+03 0.266E+01 -.505E+02 0.323E+00 -.100E+01 0.387E+00 0.189E-03 0.110E-02 0.158E-03
-.429E+02 0.111E+03 -.514E+02 0.440E+02 -.111E+03 0.518E+02 -.103E+01 0.856E-02 -.364E+00 -.267E-04 0.765E-03 0.154E-02
0.439E+01 0.117E+03 -.355E+02 -.191E+01 -.114E+03 0.355E+02 -.250E+01 -.358E+01 0.217E-01 0.664E-03 0.185E-03 -.373E-04
-.141E+03 0.162E+03 -.113E+03 0.143E+03 -.164E+03 0.115E+03 -.232E+01 0.166E+01 -.160E+01 -.135E-02 0.166E-02 0.270E-02
-.511E+02 0.988E+02 -.561E+02 0.513E+02 -.999E+02 0.564E+02 -.270E+00 0.119E+01 -.348E+00 -.224E-02 0.281E-03 0.330E-02
0.115E+03 -.172E+02 0.542E+02 -.116E+03 0.171E+02 -.546E+02 0.117E+01 0.471E-01 0.454E+00 -.791E-03 0.537E-03 0.211E-02
0.203E+03 -.762E+02 0.111E+03 -.206E+03 0.779E+02 -.113E+03 0.239E+01 -.154E+01 0.155E+01 -.188E-03 0.659E-04 0.746E-03
0.967E+02 -.724E+01 0.446E+02 -.987E+02 0.342E+01 -.443E+02 0.204E+01 0.380E+01 -.281E+00 -.133E-02 0.147E-02 0.119E-02
-.337E+02 0.828E+02 -.544E+02 0.309E+02 -.860E+02 0.541E+02 0.291E+01 0.324E+01 0.298E+00 -.268E-02 0.110E-02 0.332E-02
-.202E+02 -.479E+02 -.126E+02 0.241E+02 0.533E+02 0.125E+02 -.386E+01 -.545E+01 0.153E+00 -.102E-02 0.121E-02 0.139E-02
0.161E+03 -.153E+03 -.800E+01 -.164E+03 0.154E+03 0.806E+01 0.235E+01 -.115E+01 -.378E-01 -.185E-02 0.112E-02 0.334E-02
0.132E+03 -.211E+03 -.741E+01 -.133E+03 0.212E+03 0.704E+01 0.740E+00 -.150E+01 0.333E+00 -.119E-02 0.887E-03 0.173E-02
-.568E+01 -.534E+02 -.506E+02 0.187E+01 0.478E+02 0.504E+02 0.380E+01 0.556E+01 0.329E+00 -.158E-02 -.974E-03 -.163E-02
-.201E+03 0.526E+02 -.637E+02 0.203E+03 -.529E+02 0.643E+02 -.143E+01 0.353E+00 -.603E+00 0.419E-04 -.214E-03 -.382E-02
-.172E+03 0.982E+02 -.312E+02 0.174E+03 -.100E+03 0.314E+02 -.171E+01 0.192E+01 -.134E+00 0.234E-03 -.192E-04 -.237E-02
-.751E+02 -.913E+02 0.123E+02 0.796E+02 0.920E+02 -.178E+02 -.436E+01 -.717E+00 0.546E+01 0.313E-03 0.327E-03 -.925E-03
0.825E+02 -.196E+03 0.858E+02 -.837E+02 0.197E+03 -.862E+02 0.116E+01 -.959E+00 0.386E+00 -.307E-03 -.109E-03 -.773E-03
-.150E+02 -.181E+03 0.182E+03 0.152E+02 0.182E+03 -.183E+03 -.126E+00 -.671E+00 0.910E+00 0.873E-03 0.761E-03 0.175E-03
-.176E+03 -.722E+02 0.178E+03 0.177E+03 0.724E+02 -.179E+03 -.714E+00 -.178E+00 0.936E+00 0.166E-02 0.305E-02 0.136E-02
-.242E+03 0.473E+02 0.475E+02 0.243E+03 -.476E+02 -.479E+02 -.104E+01 0.304E+00 0.465E+00 0.249E-02 0.383E-02 0.171E-02
-.188E+03 0.596E+02 -.731E+02 0.189E+03 -.602E+02 0.740E+02 -.965E+00 0.646E+00 -.853E+00 0.117E-02 0.204E-02 0.158E-02
0.207E+03 0.294E+03 -.718E+01 -.208E+03 -.296E+03 0.688E+01 0.120E+01 0.210E+01 0.309E+00 0.180E-02 -.355E-03 -.165E-02
-.275E+02 -.522E+02 -.564E+01 0.288E+02 0.538E+02 0.535E+01 -.131E+01 -.170E+01 0.341E+00 -.202E-02 0.325E-02 0.333E-02
-.253E+02 -.292E+03 -.230E+03 0.191E+02 0.324E+03 0.258E+03 0.627E+01 -.316E+02 -.280E+02 -.126E-02 -.656E-03 -.213E-02
0.472E+03 0.298E+01 0.175E+03 -.522E+03 0.851E+01 -.197E+03 0.505E+02 -.115E+02 0.221E+02 0.128E-02 -.285E-03 -.278E-02
-.158E+03 0.437E+03 -.191E+03 0.186E+03 -.480E+03 0.214E+03 -.282E+02 0.428E+02 -.233E+02 -.654E-05 0.117E-02 -.275E-02
0.327E+03 -.297E+03 0.268E+03 -.355E+03 0.337E+03 -.296E+03 0.277E+02 -.398E+02 0.281E+02 -.357E-03 0.194E-04 -.401E-03
-.374E+03 0.192E+03 -.301E+03 0.420E+03 -.204E+03 0.330E+03 -.459E+02 0.116E+02 -.296E+02 -.644E-02 0.345E-02 0.115E-01
-.672E+02 0.606E+02 -.482E+02 0.715E+02 -.635E+02 0.509E+02 -.433E+01 0.289E+01 -.276E+01 -.296E-03 0.225E-03 0.182E-03
0.810E+02 -.415E+02 0.477E+02 -.852E+02 0.445E+02 -.505E+02 0.429E+01 -.296E+01 0.279E+01 -.856E-04 0.245E-03 0.108E-03
0.814E+02 -.549E+02 0.540E+00 -.873E+02 0.556E+02 -.118E+01 0.589E+01 -.676E+00 0.656E+00 -.114E-03 0.116E-03 0.511E-03
0.521E+02 -.902E+02 0.348E+01 -.543E+02 0.955E+02 -.414E+01 0.222E+01 -.529E+01 0.652E+00 -.123E-03 -.120E-04 0.314E-03
-.900E+02 0.263E+02 -.266E+02 0.956E+02 -.270E+02 0.273E+02 -.566E+01 0.721E+00 -.812E+00 0.465E-04 0.407E-04 -.420E-03
-.736E+02 0.593E+02 -.103E+02 0.760E+02 -.647E+02 0.113E+02 -.239E+01 0.539E+01 -.999E+00 0.112E-03 0.224E-03 -.413E-03
0.607E+02 -.701E+02 0.172E+02 -.658E+02 0.729E+02 -.169E+02 0.504E+01 -.276E+01 -.287E+00 -.670E-04 -.827E-04 0.989E-04
0.846E+01 -.677E+02 0.671E+02 -.971E+01 0.716E+02 -.712E+02 0.125E+01 -.395E+01 0.398E+01 0.207E-03 -.139E-03 0.297E-03
-.892E+02 0.315E+02 0.809E+01 0.943E+02 -.342E+02 -.814E+01 -.506E+01 0.270E+01 0.722E-02 0.309E-03 0.410E-03 0.365E-03
-.610E+02 0.403E+02 -.536E+02 0.624E+02 -.439E+02 0.578E+02 -.140E+01 0.363E+01 -.423E+01 0.137E-03 0.524E-04 0.405E-03
0.738E+02 0.103E+03 -.421E+01 -.782E+02 -.109E+03 0.447E+01 0.438E+01 0.605E+01 -.270E+00 0.241E-03 0.191E-03 -.986E-04
-.634E+02 -.217E+02 0.683E+02 0.671E+02 0.227E+02 -.726E+02 -.373E+01 -.101E+01 0.428E+01 0.905E-04 0.295E-03 0.491E-03
-----------------------------------------------------------------------------------------------
-.470E+01 0.248E+02 0.194E+02 -.199E-12 -.327E-12 -.227E-12 0.472E+01 -.248E+02 -.195E+02 -.129E-01 0.277E-01 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27632 5.52821 0.22817 0.010014 0.025464 0.010198
20.44626 6.44813 0.39382 0.012916 -0.050035 -0.013057
21.47407 5.73771 1.03769 0.034438 0.067192 0.021091
21.00617 4.33470 1.26582 -0.024176 0.014320 -0.008261
22.68803 6.33269 1.38219 0.006030 -0.034216 0.001016
22.80634 7.67264 1.02062 0.000876 0.094403 0.008599
21.80196 8.36979 0.34110 0.016292 -0.074841 0.019283
20.58064 7.78170 0.01104 0.027445 0.090181 -0.009246
22.29173 9.75325 0.07540 -0.005137 -0.014575 0.020951
23.93256 8.61156 1.27812 0.063983 -0.015837 -0.000276
24.41958 11.01059 0.64193 0.018521 -0.025917 -0.011079
23.86478 12.29391 0.49645 0.066880 -0.031481 0.021517
24.70073 13.40843 0.44527 -0.024387 -0.016405 -0.034791
26.08794 13.26763 0.53838 -0.018626 -0.008460 0.047018
26.63834 11.99835 0.74099 0.008846 -0.016322 -0.037054
25.81216 10.87644 0.77500 -0.027699 0.032784 -0.001843
27.78406 14.60020 39.47047 0.060315 0.013741 0.001548
27.47994 15.54486 38.48657 -0.041055 -0.041532 0.026684
28.39458 15.79826 37.46402 -0.003421 0.021229 -0.005870
29.60866 15.10855 37.41716 0.008446 -0.002389 0.068940
29.91953 14.18854 38.42198 -0.024105 0.010865 0.046307
29.01533 13.93665 39.45934 -0.039573 0.010524 -0.026575
19.69811 4.30289 0.76279 0.014211 0.046903 0.011488
23.58752 9.84672 0.65863 -0.033916 -0.034411 0.053461
26.85021 14.43034 0.49795 0.001699 -0.030128 0.021479
18.17707 5.76011 39.75149 -0.050027 -0.013808 -0.039414
21.60243 3.39675 1.76922 0.051842 -0.037368 0.067781
21.70471 10.63512 39.47042 -0.059427 0.073291 -0.068663
24.94759 8.37670 1.91566 0.013667 -0.032645 -0.014874
23.48997 5.79458 1.89381 -0.069746 0.015550 -0.009607
19.78824 8.32833 39.49625 0.006866 -0.017771 0.008931
22.79103 12.42212 0.39197 -0.024888 -0.003782 0.017932
24.27784 14.40653 0.32052 0.006594 -0.009169 -0.006874
27.71090 11.86830 0.88894 -0.043938 0.031680 -0.072428
26.25170 9.89697 0.94014 0.014247 -0.017945 -0.023270
26.52414 16.06946 38.53706 0.014554 0.002004 -0.001263
28.15670 16.54751 36.70589 -0.002415 -0.041430 -0.026151
30.88278 13.67287 38.42040 -0.029153 0.000802 -0.040840
29.27436 13.24330 0.25969 0.000397 0.018847 -0.002627
19.10222 3.47873 0.79993 0.016787 -0.013054 -0.007051
30.31511 15.30024 36.60950 0.045824 0.013741 -0.013112
-----------------------------------------------------------------------------------
total drift: 0.010166 0.000416 -0.014149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3920630590 eV
energy without entropy= -292.4036976618 energy(sigma->0) = -292.39594126
d Force = 0.1445542E-03[-0.285E-04, 0.318E-03] d Energy = 0.1760679E-03-0.315E-04
d Force = 0.2062589E+01[ 0.207E+01, 0.206E+01] d Ewald = 0.2062590E+01-0.134E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1310020E-03 (-0.1188580E+00)
number of electron 140.0000028 magnetization
augmentation part 5.9247635 magnetization
free energy = -0.292391925619E+03 energy without entropy= -0.292403557296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1604113E-02 (-0.2402512E-02)
number of electron 140.0000028 magnetization
augmentation part 5.9247860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
1.0619
free energy = -0.292393529732E+03 energy without entropy= -0.292405158245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.8316786E-04 (-0.6993671E-04)
number of electron 140.0000028 magnetization
augmentation part 5.9243570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
0.9754 2.0975
free energy = -0.292393446564E+03 energy without entropy= -0.292405075957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1744874E-03 (-0.3482069E-04)
number of electron 140.0000028 magnetization
augmentation part 5.9246769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.2369 0.9930 0.9930
free energy = -0.292393621052E+03 energy without entropy= -0.292405252025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9072955E-05 (-0.6385181E-05)
number of electron 140.0000028 magnetization
augmentation part 5.9246769 magnetization
free energy = -0.292393630125E+03 energy without entropy= -0.292405260478E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3553 2 -60.4521 3 -60.4540 4 -62.3583 5 -60.3424
6 -60.4490 7 -60.4612 8 -60.3471 9 -62.3551 10 -62.3485
11 -60.3861 12 -59.2536 13 -59.1485 14 -60.5377 15 -59.2036
16 -59.2464 17 -60.4192 18 -59.0136 19 -59.0470 20 -58.9546
21 -59.0702 22 -59.0867 23 -75.6064 24 -75.8486 25 -81.5658
26 -80.9493 27 -80.9512 28 -81.0101 29 -81.0161 30 -43.1925
31 -43.1942 32 -42.3742 33 -42.4315 34 -42.5673 35 -42.3663
36 -42.3434 37 -42.2793 38 -42.2952 39 -42.5025 40 -45.4437
41 -42.2360
E-fermi : -5.6991 XC(G=0): -0.1234 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4225 2.00000
2 -27.3527 2.00000
3 -26.9606 2.00000
4 -26.9486 2.00000
5 -26.8774 2.00000
6 -24.7364 2.00000
7 -24.5272 2.00000
8 -22.8520 2.00000
9 -21.7803 2.00000
10 -21.3983 2.00000
11 -20.6919 2.00000
12 -20.1111 2.00000
13 -19.2816 2.00000
14 -18.9611 2.00000
15 -18.7151 2.00000
16 -18.5168 2.00000
17 -17.6349 2.00000
18 -17.6101 2.00000
19 -16.8004 2.00000
20 -16.1270 2.00000
21 -15.9438 2.00000
22 -15.3716 2.00000
23 -15.2641 2.00000
24 -15.1174 2.00000
25 -14.9696 2.00000
26 -14.4062 2.00000
27 -13.7820 2.00000
28 -13.6775 2.00000
29 -13.2823 2.00000
30 -12.8831 2.00000
31 -12.5184 2.00000
32 -12.4045 2.00000
33 -12.2118 2.00000
34 -11.9473 2.00000
35 -11.8991 2.00000
36 -11.8259 2.00000
37 -11.8196 2.00000
38 -11.5052 2.00000
39 -11.4172 2.00000
40 -11.2146 2.00000
41 -11.1608 2.00000
42 -11.0144 2.00000
43 -10.9871 2.00000
44 -10.8143 2.00000
45 -10.6770 2.00000
46 -10.5719 2.00000
47 -10.4534 2.00000
48 -10.4008 2.00000
49 -10.3498 2.00000
50 -10.1697 2.00000
51 -10.0772 2.00000
52 -9.8617 2.00000
53 -9.4787 2.00000
54 -9.1425 2.00000
55 -9.0191 2.00000
56 -8.8383 2.00000
57 -8.5569 2.00000
58 -8.0174 2.00000
59 -7.8487 2.00000
60 -7.7581 2.00000
61 -7.6100 2.00000
62 -7.3938 2.00000
63 -7.2611 2.00000
64 -7.1488 2.00000
65 -6.7623 2.00000
66 -6.7157 2.00000
67 -6.6540 2.00000
68 -6.5611 2.00000
69 -6.3334 2.00007
70 -5.8674 1.99993
71 -4.2645 -0.00000
72 -3.2560 -0.00000
73 -2.9484 -0.00000
74 -1.7179 -0.00000
75 -1.5580 -0.00000
76 -1.3834 -0.00000
77 -1.3305 -0.00000
78 -0.8002 -0.00000
79 -0.5962 -0.00000
80 -0.4492 -0.00000
81 -0.2437 0.00000
82 -0.1762 0.00000
83 -0.1598 0.00000
84 -0.1103 0.00000
85 -0.0511 0.00000
86 -0.0320 0.00000
87 0.0111 0.00000
88 0.0462 0.00000
89 0.0775 0.00000
90 0.0975 0.00000
91 0.1043 0.00000
92 0.1121 0.00000
93 0.1220 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.962
0.011 0.014 8.945 -0.004 -0.011 -19.658 0.005 0.020
-0.000 -0.000 -0.004 8.950 0.009 0.005 -19.672 -0.013
0.009 0.011 -0.011 0.009 8.962 0.020 -0.013 -19.684
total augmentation occupancy for first ion, spin component: 1
9.013 -4.294 -0.067 -0.181 -0.560 -0.011 -0.042 -0.126
-4.294 2.200 0.094 0.105 0.370 0.009 0.026 0.080
-0.067 0.094 1.598 -0.146 0.003 0.149 -0.027 -0.011
-0.181 0.105 -0.146 1.270 0.293 -0.027 0.101 0.049
-0.560 0.370 0.003 0.293 1.904 -0.011 0.049 0.197
-0.011 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10185.18287 11732.45303 209.00582 4884.43100 -3541.59352 799.61641
Hartree 11102.58641 12775.58353 3183.13805 4687.99250 -2658.44565 338.44355
E(xc) -555.06291 -556.15703 -564.21237 -0.30871 -4.10110 2.46037
Local -22786.43247-26049.32492 -5042.80287 -9604.93353 6123.49978 -1093.93207
n-local -260.91582 -259.23405 -247.19860 3.61266 6.47192 -8.17550
augment 27.60772 29.49063 27.17358 1.68808 0.56452 0.19309
Kinetic 2278.29920 2317.85289 2425.86316 26.90783 73.24917 -38.35592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3351223 -7.9360610 -7.6333647 -0.6101701 -0.3548759 0.2499269
in kB -0.1836276 -0.1986715 -0.1910938 -0.0152750 -0.0088840 0.0062567
external PRESSURE = -0.1911310 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.441E+02 0.320E+02 -.108E+03 -.405E+02 -.322E+02 -.256E+01 -.355E+01 0.171E+00 0.173E-02 0.943E-03 -.157E-02
0.120E+03 -.170E+01 0.503E+02 -.120E+03 0.269E+01 -.507E+02 0.321E+00 -.993E+00 0.396E+00 0.846E-03 0.125E-02 0.406E-03
-.427E+02 0.111E+03 -.516E+02 0.437E+02 -.111E+03 0.520E+02 -.105E+01 -.163E-01 -.376E+00 0.920E-03 0.326E-02 0.267E-02
0.418E+01 0.118E+03 -.356E+02 -.167E+01 -.114E+03 0.356E+02 -.250E+01 -.358E+01 0.220E-01 -.890E-05 0.231E-02 -.795E-03
-.141E+03 0.162E+03 -.114E+03 0.143E+03 -.164E+03 0.115E+03 -.233E+01 0.166E+01 -.160E+01 -.233E-02 0.241E-02 0.513E-02
-.511E+02 0.986E+02 -.564E+02 0.514E+02 -.998E+02 0.568E+02 -.266E+00 0.116E+01 -.343E+00 -.327E-02 0.169E-02 0.590E-02
0.115E+03 -.175E+02 0.543E+02 -.116E+03 0.174E+02 -.548E+02 0.116E+01 0.777E-01 0.447E+00 -.743E-03 -.183E-02 0.473E-02
0.203E+03 -.762E+02 0.111E+03 -.205E+03 0.778E+02 -.113E+03 0.239E+01 -.157E+01 0.155E+01 0.395E-03 0.160E-03 0.131E-02
0.968E+02 -.756E+01 0.447E+02 -.989E+02 0.376E+01 -.444E+02 0.204E+01 0.379E+01 -.276E+00 -.258E-03 0.346E-04 0.356E-02
-.338E+02 0.824E+02 -.547E+02 0.309E+02 -.857E+02 0.544E+02 0.290E+01 0.325E+01 0.301E+00 -.503E-02 0.141E-02 0.586E-02
-.203E+02 -.478E+02 -.129E+02 0.241E+02 0.532E+02 0.128E+02 -.386E+01 -.543E+01 0.155E+00 0.105E-03 0.233E-02 0.277E-02
0.161E+03 -.153E+03 -.856E+01 -.164E+03 0.154E+03 0.862E+01 0.232E+01 -.115E+01 -.412E-01 0.308E-03 0.105E-02 0.608E-02
0.132E+03 -.211E+03 -.763E+01 -.132E+03 0.212E+03 0.727E+01 0.754E+00 -.151E+01 0.335E+00 -.767E-03 0.388E-03 0.270E-02
-.566E+01 -.533E+02 -.503E+02 0.184E+01 0.477E+02 0.500E+02 0.381E+01 0.555E+01 0.322E+00 -.215E-02 -.221E-02 -.298E-02
-.201E+03 0.527E+02 -.628E+02 0.203E+03 -.531E+02 0.633E+02 -.145E+01 0.347E+00 -.600E+00 0.100E-03 -.483E-03 -.722E-02
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-.749E+02 -.911E+02 0.123E+02 0.793E+02 0.919E+02 -.178E+02 -.437E+01 -.724E+00 0.546E+01 0.184E-02 0.105E-02 -.316E-02
0.827E+02 -.196E+03 0.861E+02 -.839E+02 0.197E+03 -.865E+02 0.118E+01 -.959E+00 0.377E+00 -.268E-03 -.597E-03 -.158E-02
-.147E+02 -.181E+03 0.182E+03 0.148E+02 0.182E+03 -.183E+03 -.122E+00 -.674E+00 0.924E+00 0.124E-02 0.125E-02 0.145E-03
-.176E+03 -.726E+02 0.178E+03 0.177E+03 0.728E+02 -.179E+03 -.711E+00 -.182E+00 0.909E+00 0.194E-02 0.510E-02 0.359E-02
-.242E+03 0.471E+02 0.472E+02 0.243E+03 -.474E+02 -.476E+02 -.103E+01 0.306E+00 0.458E+00 0.303E-02 0.732E-02 0.300E-02
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0.207E+03 0.294E+03 -.706E+01 -.209E+03 -.296E+03 0.679E+01 0.124E+01 0.208E+01 0.294E+00 0.203E-02 0.506E-03 -.330E-02
-.272E+02 -.522E+02 -.633E+01 0.285E+02 0.538E+02 0.609E+01 -.129E+01 -.167E+01 0.282E+00 -.607E-03 0.370E-02 0.865E-02
-.254E+02 -.292E+03 -.229E+03 0.192E+02 0.323E+03 0.257E+03 0.623E+01 -.316E+02 -.280E+02 -.183E-02 -.208E-02 -.426E-02
0.471E+03 0.331E+01 0.175E+03 -.522E+03 0.809E+01 -.198E+03 0.505E+02 -.114E+02 0.221E+02 -.266E-03 -.106E-02 -.710E-02
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0.326E+03 -.296E+03 0.269E+03 -.354E+03 0.336E+03 -.297E+03 0.277E+02 -.397E+02 0.282E+02 -.272E-02 0.407E-02 -.493E-02
-.373E+03 0.191E+03 -.302E+03 0.419E+03 -.203E+03 0.331E+03 -.459E+02 0.116E+02 -.297E+02 -.152E-01 0.598E-02 0.191E-01
-.672E+02 0.606E+02 -.484E+02 0.715E+02 -.635E+02 0.512E+02 -.434E+01 0.291E+01 -.277E+01 -.609E-03 0.676E-03 0.215E-03
0.810E+02 -.415E+02 0.478E+02 -.853E+02 0.445E+02 -.506E+02 0.430E+01 -.296E+01 0.280E+01 -.543E-04 0.926E-04 0.272E-03
0.814E+02 -.548E+02 0.159E+00 -.873E+02 0.555E+02 -.777E+00 0.588E+01 -.672E+00 0.633E+00 0.332E-03 0.178E-03 0.893E-03
0.521E+02 -.903E+02 0.335E+01 -.543E+02 0.956E+02 -.401E+01 0.222E+01 -.531E+01 0.646E+00 0.172E-03 -.159E-03 0.425E-03
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-.735E+02 0.594E+02 -.101E+02 0.759E+02 -.647E+02 0.111E+02 -.238E+01 0.537E+01 -.990E+00 0.107E-03 0.472E-03 -.694E-03
0.608E+02 -.700E+02 0.173E+02 -.659E+02 0.728E+02 -.170E+02 0.505E+01 -.276E+01 -.287E+00 0.253E-03 -.255E-03 -.747E-05
0.849E+01 -.677E+02 0.672E+02 -.974E+01 0.716E+02 -.712E+02 0.124E+01 -.395E+01 0.398E+01 0.335E-03 -.426E-03 0.656E-03
-.893E+02 0.313E+02 0.803E+01 0.943E+02 -.340E+02 -.808E+01 -.506E+01 0.268E+01 0.752E-02 0.271E-03 0.755E-03 0.565E-03
-.610E+02 0.402E+02 -.536E+02 0.624E+02 -.438E+02 0.579E+02 -.141E+01 0.363E+01 -.423E+01 0.199E-03 0.198E-03 0.451E-03
0.736E+02 0.103E+03 -.403E+01 -.779E+02 -.109E+03 0.428E+01 0.435E+01 0.602E+01 -.257E+00 0.593E-04 0.982E-04 -.202E-03
-.633E+02 -.217E+02 0.682E+02 0.671E+02 0.227E+02 -.724E+02 -.372E+01 -.101E+01 0.426E+01 -.145E-04 0.459E-03 0.881E-03
-----------------------------------------------------------------------------------------------
-.469E+01 0.247E+02 0.195E+02 -.853E-13 0.458E-12 -.142E-13 0.471E+01 -.247E+02 -.195E+02 -.165E-01 0.441E-01 0.365E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27694 5.52767 0.22729 -0.043626 -0.001520 -0.006572
20.44597 6.44674 0.39360 0.039148 -0.003728 -0.008920
21.47404 5.73777 1.03929 -0.015820 0.026635 0.005965
21.00636 4.33381 1.26563 0.006321 -0.030522 0.023391
22.68636 6.33278 1.38534 -0.001029 0.004309 -0.013252
22.80492 7.67303 1.02371 0.026288 0.051309 0.032078
21.80164 8.36813 0.34268 0.015922 0.011562 -0.005910
20.58101 7.78092 0.01109 0.015565 0.033806 0.001834
22.29131 9.75324 0.07611 -0.044946 -0.006218 -0.003674
23.93126 8.61128 1.28337 0.036604 0.000662 -0.016243
24.41888 11.00966 0.64401 0.021716 -0.009555 -0.014687
23.86478 12.29342 0.49997 0.029636 -0.041506 0.023134
24.70021 13.40782 0.44649 0.004573 -0.033935 -0.029083
26.08785 13.26696 0.53617 -0.018749 -0.029969 0.043110
26.63843 11.99706 0.73625 -0.012386 -0.012080 -0.037693
25.81168 10.87555 0.77273 -0.009347 -0.009842 0.007232
27.78463 14.60042 39.46818 0.033633 0.015106 0.014213
27.47930 15.54437 38.48427 -0.008466 -0.037011 -0.002077
28.39465 15.79989 37.46185 -0.011755 0.013041 0.019506
29.61030 15.11267 37.41708 0.022937 0.008666 0.023427
29.92140 14.19341 38.42200 -0.005511 0.004719 0.045236
29.01671 13.93964 39.45833 -0.015890 -0.001820 -0.024677
19.69855 4.30208 0.76180 -0.009769 -0.014489 0.020755
23.58591 9.84651 0.66213 -0.022333 -0.026656 0.051413
26.85031 14.42897 0.49562 0.009437 -0.016560 0.011136
18.17694 5.75806 39.74997 -0.006642 -0.009572 -0.022589
21.60294 3.39474 1.76905 0.014754 0.022767 0.034498
21.70414 10.63446 39.46804 -0.004079 0.006636 -0.017206
24.94504 8.37675 1.92295 0.007668 -0.021818 -0.022813
23.48601 5.79492 1.89755 -0.029760 -0.005528 0.013929
19.78879 8.32576 39.49560 -0.003464 0.001715 -0.002121
22.79002 12.42121 0.39938 -0.007045 -0.001002 0.016704
24.27810 14.40541 0.32331 -0.009825 0.018552 -0.010019
27.71101 11.86627 0.88023 -0.029619 0.031349 -0.069000
26.25126 9.89471 0.93702 0.004208 0.015427 -0.029993
26.52330 16.06724 38.53456 -0.004943 0.011715 -0.002396
28.15681 16.54878 36.70342 -0.006917 -0.040754 -0.025162
30.88641 13.68046 38.42061 -0.038911 0.000519 -0.034910
29.27732 13.24719 0.25883 -0.003096 0.016188 0.001397
19.10274 3.47563 0.79729 0.057938 0.050546 -0.009930
30.31811 15.30493 36.60896 0.017576 0.008855 0.019970
-----------------------------------------------------------------------------------
total drift: 0.006354 0.000580 -0.017226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3936301246 eV
energy without entropy= -292.4052604779 energy(sigma->0) = -292.39750691
d Force = 0.1514971E-02[ 0.913E-03, 0.212E-02] d Energy = 0.1567066E-02-0.521E-04
d Force = 0.4551809E+01[ 0.457E+01, 0.453E+01] d Ewald = 0.4551817E+01-0.719E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001567 1 .order -0.001515 -0.002117 -0.000913
(g-gl).g = 0.640E-02 g.g = 0.659E-02 gl.gl = 0.102E-01
g(Force) = 0.659E-02 g(Stress)= 0.000E+00 ortho =-0.246E-03
gamma = 0.62914
trial = 0.32908
opt step = 0.50728 (harmonic = 0.57859) maximal distance =0.01170139
next E = -292.393886 (d E = -0.00182)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1606712E-03 (-0.3487775E-01)
number of electron 140.0000030 magnetization
augmentation part 5.9238842 magnetization
free energy = -0.292393460380E+03 energy without entropy= -0.292405089091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4787659E-03 (-0.7093990E-03)
number of electron 140.0000030 magnetization
augmentation part 5.9238707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
1.0632
free energy = -0.292393939146E+03 energy without entropy= -0.292405566293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1863542E-04 (-0.2015038E-04)
number of electron 140.0000030 magnetization
augmentation part 5.9236753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
0.9706 2.1243
free energy = -0.292393920511E+03 energy without entropy= -0.292405548156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5630440E-04 (-0.1036045E-04)
number of electron 140.0000030 magnetization
augmentation part 5.9238499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
2.2464 0.9925 0.9925
free energy = -0.292393976815E+03 energy without entropy= -0.292405605228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4496352E-05 (-0.1867143E-05)
number of electron 140.0000030 magnetization
augmentation part 5.9238499 magnetization
free energy = -0.292393981312E+03 energy without entropy= -0.292405609369E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3549 2 -60.4527 3 -60.4540 4 -62.3571 5 -60.3415
6 -60.4498 7 -60.4615 8 -60.3468 9 -62.3551 10 -62.3509
11 -60.3852 12 -59.2541 13 -59.1482 14 -60.5385 15 -59.2034
16 -59.2478 17 -60.4206 18 -59.0153 19 -59.0492 20 -58.9567
21 -59.0713 22 -59.0880 23 -75.6063 24 -75.8493 25 -81.5664
26 -80.9475 27 -80.9483 28 -81.0086 29 -81.0197 30 -43.1995
31 -43.1975 32 -42.3719 33 -42.4360 34 -42.5691 35 -42.3629
36 -42.3477 37 -42.2813 38 -42.2949 39 -42.5040 40 -45.4333
41 -42.2315
E-fermi : -5.6993 XC(G=0): -0.1228 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4185 2.00000
2 -27.3467 2.00000
3 -26.9610 2.00000
4 -26.9449 2.00000
5 -26.8700 2.00000
6 -24.7357 2.00000
7 -24.5240 2.00000
8 -22.8532 2.00000
9 -21.7804 2.00000
10 -21.3999 2.00000
11 -20.6911 2.00000
12 -20.1128 2.00000
13 -19.2819 2.00000
14 -18.9609 2.00000
15 -18.7160 2.00000
16 -18.5181 2.00000
17 -17.6367 2.00000
18 -17.6089 2.00000
19 -16.8015 2.00000
20 -16.1268 2.00000
21 -15.9426 2.00000
22 -15.3726 2.00000
23 -15.2640 2.00000
24 -15.1195 2.00000
25 -14.9706 2.00000
26 -14.4055 2.00000
27 -13.7799 2.00000
28 -13.6780 2.00000
29 -13.2804 2.00000
30 -12.8844 2.00000
31 -12.5172 2.00000
32 -12.4042 2.00000
33 -12.2101 2.00000
34 -11.9483 2.00000
35 -11.9008 2.00000
36 -11.8259 2.00000
37 -11.8180 2.00000
38 -11.5051 2.00000
39 -11.4177 2.00000
40 -11.2149 2.00000
41 -11.1604 2.00000
42 -11.0135 2.00000
43 -10.9869 2.00000
44 -10.8155 2.00000
45 -10.6761 2.00000
46 -10.5724 2.00000
47 -10.4523 2.00000
48 -10.4014 2.00000
49 -10.3466 2.00000
50 -10.1693 2.00000
51 -10.0776 2.00000
52 -9.8632 2.00000
53 -9.4794 2.00000
54 -9.1423 2.00000
55 -9.0202 2.00000
56 -8.8385 2.00000
57 -8.5576 2.00000
58 -8.0174 2.00000
59 -7.8474 2.00000
60 -7.7585 2.00000
61 -7.6093 2.00000
62 -7.3933 2.00000
63 -7.2622 2.00000
64 -7.1495 2.00000
65 -6.7621 2.00000
66 -6.7158 2.00000
67 -6.6546 2.00000
68 -6.5619 2.00000
69 -6.3360 2.00006
70 -5.8676 1.99994
71 -4.2656 -0.00000
72 -3.2559 -0.00000
73 -2.9506 -0.00000
74 -1.7180 -0.00000
75 -1.5588 -0.00000
76 -1.3856 -0.00000
77 -1.3311 -0.00000
78 -0.8001 -0.00000
79 -0.5971 -0.00000
80 -0.4497 -0.00000
81 -0.2445 0.00000
82 -0.1765 0.00000
83 -0.1610 0.00000
84 -0.1110 0.00000
85 -0.0510 0.00000
86 -0.0305 0.00000
87 0.0116 0.00000
88 0.0445 0.00000
89 0.0778 0.00000
90 0.0980 0.00000
91 0.1048 0.00000
92 0.1125 0.00000
93 0.1224 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.009 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.658 0.005 0.020
-0.000 -0.000 -0.004 8.950 0.009 0.005 -19.672 -0.013
0.008 0.011 -0.010 0.009 8.962 0.020 -0.013 -19.684
total augmentation occupancy for first ion, spin component: 1
9.010 -4.292 -0.067 -0.180 -0.557 -0.012 -0.042 -0.125
-4.292 2.198 0.094 0.104 0.368 0.009 0.026 0.080
-0.067 0.094 1.598 -0.146 0.003 0.149 -0.027 -0.011
-0.180 0.104 -0.146 1.270 0.293 -0.027 0.101 0.049
-0.557 0.368 0.003 0.293 1.903 -0.011 0.049 0.197
-0.012 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.026 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.125 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10182.62255 11729.53852 211.99749 4886.24695 -3542.17195 800.47109
Hartree 11100.01338 12773.64883 3185.17838 4688.97054 -2659.14201 339.05998
E(xc) -555.04908 -556.14769 -564.19456 -0.30477 -4.10084 2.46122
Local -22781.25171-26044.65894 -5047.77778 -9607.61779 6124.81267 -1095.37160
n-local -260.87896 -259.21416 -247.19006 3.60341 6.46340 -8.17479
augment 27.60260 29.49071 27.16967 1.68548 0.56544 0.19281
Kinetic 2278.15060 2317.90952 2425.72357 26.80356 73.26796 -38.38032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3907746 -8.0333408 -7.6934238 -0.6126211 -0.3053366 0.2583868
in kB -0.1850208 -0.2011068 -0.1925973 -0.0153364 -0.0076438 0.0064685
external PRESSURE = -0.1929083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.321E+02 -.108E+03 -.405E+02 -.323E+02 -.256E+01 -.356E+01 0.171E+00 0.106E-02 0.765E-03 -.905E-03
0.120E+03 -.169E+01 0.504E+02 -.120E+03 0.270E+01 -.508E+02 0.321E+00 -.988E+00 0.400E+00 0.614E-03 0.908E-03 0.332E-03
-.425E+02 0.111E+03 -.517E+02 0.436E+02 -.111E+03 0.521E+02 -.106E+01 -.292E-01 -.383E+00 0.667E-03 0.221E-02 0.153E-02
0.406E+01 0.118E+03 -.356E+02 -.154E+01 -.114E+03 0.356E+02 -.250E+01 -.359E+01 0.215E-01 0.202E-03 0.150E-02 -.434E-03
-.140E+03 0.162E+03 -.114E+03 0.143E+03 -.164E+03 0.116E+03 -.234E+01 0.166E+01 -.161E+01 -.125E-02 0.160E-02 0.294E-02
-.511E+02 0.985E+02 -.566E+02 0.514E+02 -.997E+02 0.570E+02 -.263E+00 0.115E+01 -.341E+00 -.184E-02 0.847E-03 0.349E-02
0.115E+03 -.176E+02 0.544E+02 -.116E+03 0.176E+02 -.549E+02 0.116E+01 0.947E-01 0.443E+00 -.437E-03 -.118E-02 0.293E-02
0.203E+03 -.761E+02 0.111E+03 -.205E+03 0.777E+02 -.113E+03 0.238E+01 -.159E+01 0.156E+01 0.311E-03 0.499E-04 0.999E-03
0.969E+02 -.773E+01 0.447E+02 -.990E+02 0.394E+01 -.445E+02 0.204E+01 0.379E+01 -.273E+00 -.138E-03 -.210E-05 0.229E-02
-.338E+02 0.822E+02 -.548E+02 0.309E+02 -.855E+02 0.545E+02 0.290E+01 0.325E+01 0.303E+00 -.258E-02 0.686E-03 0.358E-02
-.203E+02 -.477E+02 -.131E+02 0.242E+02 0.531E+02 0.129E+02 -.385E+01 -.542E+01 0.155E+00 0.370E-03 0.160E-02 0.171E-02
0.161E+03 -.153E+03 -.885E+01 -.164E+03 0.154E+03 0.892E+01 0.231E+01 -.115E+01 -.442E-01 0.542E-03 0.718E-03 0.364E-02
0.132E+03 -.211E+03 -.775E+01 -.132E+03 0.212E+03 0.739E+01 0.762E+00 -.151E+01 0.337E+00 -.760E-04 0.239E-03 0.161E-02
-.565E+01 -.532E+02 -.501E+02 0.182E+01 0.476E+02 0.499E+02 0.382E+01 0.555E+01 0.320E+00 -.114E-02 -.129E-02 -.183E-02
-.201E+03 0.528E+02 -.623E+02 0.203E+03 -.532E+02 0.628E+02 -.145E+01 0.344E+00 -.597E+00 0.512E-04 -.353E-04 -.426E-02
-.172E+03 0.986E+02 -.304E+02 0.174E+03 -.100E+03 0.306E+02 -.169E+01 0.187E+01 -.109E+00 -.757E-04 0.646E-03 -.252E-02
-.747E+02 -.910E+02 0.123E+02 0.791E+02 0.918E+02 -.178E+02 -.438E+01 -.729E+00 0.546E+01 0.131E-02 0.560E-03 -.200E-02
0.828E+02 -.196E+03 0.863E+02 -.839E+02 0.197E+03 -.867E+02 0.119E+01 -.960E+00 0.371E+00 0.550E-04 -.413E-03 -.798E-03
-.146E+02 -.181E+03 0.182E+03 0.147E+02 0.182E+03 -.183E+03 -.119E+00 -.677E+00 0.932E+00 0.759E-03 0.654E-03 0.239E-03
-.176E+03 -.728E+02 0.178E+03 0.177E+03 0.730E+02 -.179E+03 -.707E+00 -.182E+00 0.895E+00 0.110E-02 0.284E-02 0.215E-02
-.242E+03 0.469E+02 0.471E+02 0.243E+03 -.472E+02 -.475E+02 -.102E+01 0.307E+00 0.454E+00 0.167E-02 0.413E-02 0.178E-02
-.188E+03 0.594E+02 -.733E+02 0.189E+03 -.601E+02 0.742E+02 -.945E+00 0.642E+00 -.859E+00 0.845E-03 0.278E-02 0.522E-03
0.207E+03 0.294E+03 -.700E+01 -.209E+03 -.296E+03 0.674E+01 0.126E+01 0.207E+01 0.285E+00 0.104E-02 0.469E-03 -.197E-02
-.270E+02 -.522E+02 -.670E+01 0.283E+02 0.538E+02 0.649E+01 -.128E+01 -.166E+01 0.251E+00 0.157E-05 0.229E-02 0.509E-02
-.255E+02 -.292E+03 -.229E+03 0.193E+02 0.323E+03 0.257E+03 0.620E+01 -.315E+02 -.280E+02 -.764E-03 -.121E-02 -.265E-02
0.471E+03 0.348E+01 0.176E+03 -.522E+03 0.786E+01 -.198E+03 0.505E+02 -.113E+02 0.221E+02 0.117E-03 -.399E-03 -.377E-02
-.157E+03 0.437E+03 -.190E+03 0.186E+03 -.480E+03 0.213E+03 -.281E+02 0.428E+02 -.232E+02 0.144E-02 -.746E-03 -.790E-03
0.326E+03 -.296E+03 0.269E+03 -.354E+03 0.336E+03 -.297E+03 0.276E+02 -.396E+02 0.282E+02 -.148E-02 0.234E-02 -.206E-02
-.373E+03 0.191E+03 -.302E+03 0.419E+03 -.203E+03 0.332E+03 -.459E+02 0.116E+02 -.298E+02 -.774E-02 0.308E-02 0.105E-01
-.672E+02 0.606E+02 -.485E+02 0.715E+02 -.636E+02 0.513E+02 -.434E+01 0.292E+01 -.278E+01 -.325E-03 0.457E-03 0.126E-03
0.810E+02 -.415E+02 0.479E+02 -.853E+02 0.444E+02 -.507E+02 0.430E+01 -.296E+01 0.280E+01 -.146E-04 0.324E-04 0.221E-03
0.814E+02 -.548E+02 -.455E-01 -.873E+02 0.555E+02 -.560E+00 0.588E+01 -.670E+00 0.620E+00 0.257E-03 0.129E-03 0.599E-03
0.521E+02 -.903E+02 0.328E+01 -.543E+02 0.957E+02 -.394E+01 0.222E+01 -.532E+01 0.643E+00 0.172E-03 -.870E-04 0.277E-03
-.901E+02 0.265E+02 -.260E+02 0.957E+02 -.272E+02 0.267E+02 -.567E+01 0.729E+00 -.781E+00 -.417E-04 0.101E-03 -.542E-03
-.735E+02 0.594E+02 -.100E+02 0.759E+02 -.647E+02 0.110E+02 -.237E+01 0.536E+01 -.986E+00 0.830E-04 0.282E-03 -.418E-03
0.609E+02 -.700E+02 0.173E+02 -.660E+02 0.727E+02 -.170E+02 0.506E+01 -.276E+01 -.287E+00 0.204E-03 -.152E-03 -.186E-05
0.850E+01 -.677E+02 0.672E+02 -.975E+01 0.716E+02 -.712E+02 0.124E+01 -.395E+01 0.398E+01 0.209E-03 -.240E-03 0.388E-03
-.893E+02 0.312E+02 0.800E+01 0.944E+02 -.339E+02 -.804E+01 -.506E+01 0.267E+01 0.785E-02 0.134E-03 0.480E-03 0.336E-03
-.610E+02 0.402E+02 -.537E+02 0.624E+02 -.438E+02 0.579E+02 -.142E+01 0.362E+01 -.423E+01 0.119E-03 0.178E-03 0.179E-03
0.735E+02 0.103E+03 -.393E+01 -.777E+02 -.109E+03 0.417E+01 0.433E+01 0.601E+01 -.249E+00 0.537E-05 0.319E-04 -.141E-03
-.633E+02 -.217E+02 0.681E+02 0.670E+02 0.228E+02 -.723E+02 -.371E+01 -.101E+01 0.425E+01 0.250E-05 0.277E-03 0.526E-03
-----------------------------------------------------------------------------------------------
-.470E+01 0.247E+02 0.195E+02 0.171E-12 0.107E-12 0.000E+00 0.471E+01 -.247E+02 -.196E+02 -.457E-02 0.271E-01 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27727 5.52738 0.22681 -0.072520 -0.016712 -0.016112
20.44582 6.44599 0.39348 0.053869 0.021677 -0.006667
21.47402 5.73780 1.04016 -0.043678 0.004765 -0.002844
21.00646 4.33332 1.26553 0.022678 -0.055166 0.040268
22.68545 6.33283 1.38704 -0.005472 0.024974 -0.020907
22.80416 7.67325 1.02538 0.041467 0.028912 0.044426
21.80146 8.36724 0.34354 0.016553 0.058973 -0.020156
20.58121 7.78050 0.01112 0.009037 0.003313 0.007838
22.29109 9.75323 0.07650 -0.066706 -0.001850 -0.017446
23.93056 8.61113 1.28622 0.021925 0.008212 -0.023814
24.41850 11.00915 0.64514 0.023001 -0.000651 -0.017653
23.86478 12.29316 0.50187 0.009549 -0.045317 0.023601
24.69992 13.40749 0.44716 0.019923 -0.044542 -0.025143
26.08780 13.26660 0.53497 -0.016987 -0.042671 0.041929
26.63848 11.99637 0.73368 -0.022083 -0.009623 -0.037840
25.81141 10.87506 0.77150 -0.000050 -0.033711 0.011195
27.78495 14.60053 39.46695 0.019178 0.015105 0.021842
27.47896 15.54411 38.48303 0.009737 -0.035988 -0.019307
28.39469 15.80077 37.46067 -0.016674 0.008044 0.033731
29.61118 15.11490 37.41703 0.032467 0.016534 0.000364
29.92242 14.19605 38.42202 0.006366 0.001063 0.045264
29.01745 13.94126 39.45779 -0.004480 -0.007756 -0.024027
19.69879 4.30164 0.76126 -0.022918 -0.047617 0.025540
23.58503 9.84640 0.66403 -0.016128 -0.022283 0.050376
26.85037 14.42823 0.49435 0.013541 -0.007169 0.007599
18.17687 5.75695 39.74915 0.015975 -0.006842 -0.013844
21.60321 3.39365 1.76896 -0.005491 0.055694 0.016745
21.70383 10.63411 39.46676 0.024979 -0.027934 0.010442
24.94366 8.37677 1.92690 0.003530 -0.016670 -0.029703
23.48387 5.79510 1.89957 -0.008560 -0.016943 0.026867
19.78908 8.32437 39.49525 -0.009264 0.012173 -0.008095
22.78948 12.42072 0.40339 0.002547 0.000414 0.016172
24.27824 14.40481 0.32483 -0.018811 0.033410 -0.011541
27.71107 11.86518 0.87552 -0.022383 0.031130 -0.067195
26.25102 9.89349 0.93533 -0.001456 0.033217 -0.033572
26.52284 16.06604 38.53320 -0.015594 0.016690 -0.002908
28.15688 16.54947 36.70209 -0.009413 -0.040733 -0.024320
30.88838 13.68457 38.42072 -0.044558 0.000417 -0.031436
29.27893 13.24929 0.25837 -0.005186 0.014556 0.003782
19.10302 3.47395 0.79585 0.079870 0.084670 -0.011453
30.31974 15.30747 36.60866 0.002221 0.006232 0.038000
-----------------------------------------------------------------------------------
total drift: 0.011900 0.003218 -0.022173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3939813117 eV
energy without entropy= -292.4056093694 energy(sigma->0) = -292.39785733
d Force = 0.3153391E-03[ 0.136E-03, 0.494E-03] d Energy = 0.3511871E-03-0.358E-04
d Force = 0.2483299E+01[ 0.249E+01, 0.248E+01] d Ewald = 0.2483301E+01-0.115E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6426764E-03 (-0.6017901E-01)
number of electron 140.0000032 magnetization
augmentation part 5.9247762 magnetization
free energy = -0.292394619492E+03 energy without entropy= -0.292406249109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.7783833E-03 (-0.1190073E-02)
number of electron 140.0000032 magnetization
augmentation part 5.9249212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
1.0466
free energy = -0.292395397875E+03 energy without entropy= -0.292407025010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.5261115E-04 (-0.3785980E-04)
number of electron 140.0000032 magnetization
augmentation part 5.9245210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
0.9678 2.0817
free energy = -0.292395345264E+03 energy without entropy= -0.292406973120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8748022E-04 (-0.1947028E-04)
number of electron 140.0000032 magnetization
augmentation part 5.9248184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
2.2456 0.9693 0.9693
free energy = -0.292395432744E+03 energy without entropy= -0.292407061527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5259082E-05 (-0.3697619E-05)
number of electron 140.0000032 magnetization
augmentation part 5.9248184 magnetization
free energy = -0.292395438003E+03 energy without entropy= -0.292407066246E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3564 2 -60.4503 3 -60.4509 4 -62.3577 5 -60.3383
6 -60.4473 7 -60.4597 8 -60.3448 9 -62.3563 10 -62.3479
11 -60.3825 12 -59.2543 13 -59.1489 14 -60.5369 15 -59.2020
16 -59.2476 17 -60.4206 18 -59.0161 19 -59.0498 20 -58.9570
21 -59.0697 22 -59.0875 23 -75.5969 24 -75.8417 25 -81.5632
26 -80.9549 27 -80.9557 28 -81.0161 29 -81.0183 30 -43.1992
31 -43.1979 32 -42.3686 33 -42.4291 34 -42.5714 35 -42.3684
36 -42.3440 37 -42.2813 38 -42.2992 39 -42.5030 40 -45.4449
41 -42.2327
E-fermi : -5.6998 XC(G=0): -0.1219 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4198 2.00000
2 -27.3550 2.00000
3 -26.9532 2.00000
4 -26.9512 2.00000
5 -26.8868 2.00000
6 -24.7318 2.00000
7 -24.5184 2.00000
8 -22.8505 2.00000
9 -21.7828 2.00000
10 -21.4014 2.00000
11 -20.6888 2.00000
12 -20.1105 2.00000
13 -19.2803 2.00000
14 -18.9607 2.00000
15 -18.7183 2.00000
16 -18.5159 2.00000
17 -17.6343 2.00000
18 -17.6080 2.00000
19 -16.7979 2.00000
20 -16.1229 2.00000
21 -15.9399 2.00000
22 -15.3708 2.00000
23 -15.2654 2.00000
24 -15.1194 2.00000
25 -14.9701 2.00000
26 -14.4054 2.00000
27 -13.7761 2.00000
28 -13.6783 2.00000
29 -13.2751 2.00000
30 -12.8849 2.00000
31 -12.5146 2.00000
32 -12.4036 2.00000
33 -12.2065 2.00000
34 -11.9469 2.00000
35 -11.8982 2.00000
36 -11.8276 2.00000
37 -11.8149 2.00000
38 -11.5059 2.00000
39 -11.4166 2.00000
40 -11.2162 2.00000
41 -11.1648 2.00000
42 -11.0182 2.00000
43 -10.9871 2.00000
44 -10.8144 2.00000
45 -10.6789 2.00000
46 -10.5724 2.00000
47 -10.4554 2.00000
48 -10.4034 2.00000
49 -10.3535 2.00000
50 -10.1684 2.00000
51 -10.0757 2.00000
52 -9.8645 2.00000
53 -9.4816 2.00000
54 -9.1405 2.00000
55 -9.0240 2.00000
56 -8.8374 2.00000
57 -8.5547 2.00000
58 -8.0172 2.00000
59 -7.8503 2.00000
60 -7.7571 2.00000
61 -7.6070 2.00000
62 -7.3989 2.00000
63 -7.2655 2.00000
64 -7.1490 2.00000
65 -6.7649 2.00000
66 -6.7160 2.00000
67 -6.6568 2.00000
68 -6.5641 2.00000
69 -6.3364 2.00006
70 -5.8682 1.99994
71 -4.2627 -0.00000
72 -3.2525 -0.00000
73 -2.9469 -0.00000
74 -1.7165 -0.00000
75 -1.5548 -0.00000
76 -1.3850 -0.00000
77 -1.3325 -0.00000
78 -0.7999 -0.00000
79 -0.5968 -0.00000
80 -0.4446 -0.00000
81 -0.2446 0.00000
82 -0.1772 0.00000
83 -0.1596 0.00000
84 -0.1092 0.00000
85 -0.0517 0.00000
86 -0.0321 0.00000
87 0.0125 0.00000
88 0.0448 0.00000
89 0.0787 0.00000
90 0.0990 0.00000
91 0.1055 0.00000
92 0.1132 0.00000
93 0.1226 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.962
0.011 0.014 8.945 -0.004 -0.011 -19.658 0.005 0.020
-0.000 -0.000 -0.004 8.950 0.009 0.005 -19.673 -0.013
0.009 0.012 -0.011 0.009 8.962 0.020 -0.013 -19.685
total augmentation occupancy for first ion, spin component: 1
9.010 -4.293 -0.066 -0.185 -0.565 -0.011 -0.043 -0.127
-4.293 2.199 0.094 0.107 0.373 0.009 0.027 0.081
-0.066 0.094 1.595 -0.145 0.003 0.149 -0.027 -0.011
-0.185 0.107 -0.145 1.270 0.294 -0.027 0.101 0.049
-0.565 0.373 0.003 0.294 1.904 -0.011 0.049 0.197
-0.011 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.127 0.081 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10179.54329 11726.62771 216.25045 4888.14096 -3543.89094 801.35769
Hartree 11097.36139 12771.66158 3188.10316 4690.61290 -2660.34914 339.79169
E(xc) -555.06524 -556.16718 -564.20236 -0.30299 -4.10262 2.46146
Local -22775.48289-26039.80379 -5054.83215 -9611.17006 6127.62858 -1096.97699
n-local -260.88944 -259.23288 -247.22935 3.61021 6.47074 -8.19722
augment 27.60275 29.49220 27.17191 1.68364 0.57070 0.19190
Kinetic 2278.25328 2318.09198 2425.66435 26.75229 73.34476 -38.33739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2770045 -7.9305262 -7.6741201 -0.6730557 -0.3279214 0.2911414
in kB -0.1821727 -0.1985330 -0.1921141 -0.0168493 -0.0082092 0.0072884
external PRESSURE = -0.1909399 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.318E+02 -.107E+03 -.405E+02 -.320E+02 -.255E+01 -.357E+01 0.167E+00 -.805E-03 -.381E-03 -.161E-02
0.120E+03 -.142E+01 0.507E+02 -.120E+03 0.242E+01 -.512E+02 0.297E+00 -.984E+00 0.410E+00 0.839E-03 0.758E-03 0.427E-03
-.423E+02 0.111E+03 -.520E+02 0.433E+02 -.111E+03 0.524E+02 -.105E+01 -.314E-01 -.395E+00 -.671E-03 0.913E-03 0.215E-02
0.433E+01 0.117E+03 -.353E+02 -.187E+01 -.114E+03 0.353E+02 -.250E+01 -.357E+01 0.227E-01 0.451E-03 -.184E-02 0.107E-02
-.140E+03 0.162E+03 -.114E+03 0.143E+03 -.163E+03 0.116E+03 -.234E+01 0.166E+01 -.159E+01 -.216E-02 0.130E-02 0.415E-02
-.508E+02 0.985E+02 -.570E+02 0.511E+02 -.996E+02 0.573E+02 -.284E+00 0.113E+01 -.365E+00 -.133E-02 0.255E-02 0.487E-02
0.115E+03 -.175E+02 0.545E+02 -.116E+03 0.174E+02 -.550E+02 0.114E+01 0.102E+00 0.448E+00 -.101E-02 0.156E-02 0.250E-02
0.203E+03 -.761E+02 0.111E+03 -.205E+03 0.777E+02 -.113E+03 0.238E+01 -.159E+01 0.155E+01 -.412E-03 0.661E-03 0.584E-03
0.967E+02 -.785E+01 0.445E+02 -.987E+02 0.402E+01 -.443E+02 0.204E+01 0.379E+01 -.270E+00 -.194E-02 0.590E-03 0.180E-02
-.339E+02 0.820E+02 -.548E+02 0.311E+02 -.853E+02 0.545E+02 0.287E+01 0.325E+01 0.311E+00 -.303E-02 0.160E-02 0.443E-02
-.203E+02 -.474E+02 -.130E+02 0.241E+02 0.528E+02 0.129E+02 -.386E+01 -.541E+01 0.181E+00 0.546E-03 0.179E-02 0.192E-02
0.161E+03 -.153E+03 -.936E+01 -.164E+03 0.154E+03 0.943E+01 0.229E+01 -.113E+01 -.633E-01 0.570E-03 -.930E-03 0.458E-02
0.132E+03 -.211E+03 -.765E+01 -.132E+03 0.212E+03 0.727E+01 0.757E+00 -.149E+01 0.358E+00 0.255E-03 -.173E-02 0.196E-02
-.581E+01 -.534E+02 -.502E+02 0.199E+01 0.479E+02 0.499E+02 0.383E+01 0.555E+01 0.290E+00 -.221E-02 -.404E-02 -.200E-02
-.201E+03 0.531E+02 -.614E+02 0.203E+03 -.535E+02 0.620E+02 -.145E+01 0.340E+00 -.575E+00 -.105E-02 -.798E-03 -.611E-02
-.173E+03 0.987E+02 -.302E+02 0.174E+03 -.101E+03 0.303E+02 -.168E+01 0.187E+01 -.119E+00 -.882E-03 0.471E-03 -.376E-02
-.745E+02 -.911E+02 0.121E+02 0.789E+02 0.918E+02 -.175E+02 -.439E+01 -.747E+00 0.544E+01 0.276E-02 0.685E-03 -.330E-02
0.831E+02 -.195E+03 0.865E+02 -.843E+02 0.196E+03 -.869E+02 0.119E+01 -.933E+00 0.378E+00 0.935E-03 -.881E-03 -.210E-02
-.145E+02 -.181E+03 0.182E+03 0.146E+02 0.182E+03 -.183E+03 -.103E+00 -.688E+00 0.920E+00 0.878E-03 0.694E-03 0.149E-03
-.176E+03 -.731E+02 0.178E+03 0.177E+03 0.733E+02 -.179E+03 -.719E+00 -.180E+00 0.900E+00 0.237E-02 0.362E-02 0.239E-02
-.242E+03 0.465E+02 0.469E+02 0.243E+03 -.468E+02 -.473E+02 -.102E+01 0.311E+00 0.425E+00 0.273E-02 0.500E-02 0.231E-02
-.188E+03 0.595E+02 -.734E+02 0.189E+03 -.602E+02 0.742E+02 -.929E+00 0.647E+00 -.839E+00 0.183E-02 0.348E-02 -.181E-03
0.207E+03 0.294E+03 -.697E+01 -.208E+03 -.296E+03 0.673E+01 0.126E+01 0.203E+01 0.254E+00 -.105E-03 -.463E-02 -.763E-03
-.266E+02 -.525E+02 -.741E+01 0.278E+02 0.542E+02 0.724E+01 -.119E+01 -.166E+01 0.186E+00 -.134E-02 0.162E-02 0.740E-02
-.255E+02 -.291E+03 -.229E+03 0.193E+02 0.323E+03 0.257E+03 0.621E+01 -.315E+02 -.280E+02 -.360E-03 -.159E-02 -.246E-02
0.471E+03 0.358E+01 0.176E+03 -.522E+03 0.775E+01 -.198E+03 0.505E+02 -.113E+02 0.222E+02 0.116E-03 -.160E-02 -.617E-02
-.158E+03 0.437E+03 -.190E+03 0.186E+03 -.480E+03 0.214E+03 -.282E+02 0.428E+02 -.233E+02 -.117E-02 0.122E-02 -.757E-03
0.326E+03 -.296E+03 0.270E+03 -.353E+03 0.336E+03 -.298E+03 0.276E+02 -.396E+02 0.283E+02 -.128E-02 -.101E-02 -.258E-02
-.373E+03 0.191E+03 -.303E+03 0.419E+03 -.202E+03 0.333E+03 -.458E+02 0.117E+02 -.298E+02 -.123E-01 0.464E-02 0.112E-01
-.671E+02 0.606E+02 -.486E+02 0.715E+02 -.636E+02 0.514E+02 -.434E+01 0.292E+01 -.279E+01 -.366E-03 0.105E-03 0.374E-03
0.809E+02 -.414E+02 0.479E+02 -.853E+02 0.444E+02 -.508E+02 0.430E+01 -.295E+01 0.281E+01 -.373E-03 0.329E-03 0.633E-05
0.814E+02 -.548E+02 -.309E+00 -.873E+02 0.555E+02 -.280E+00 0.587E+01 -.672E+00 0.605E+00 -.776E-04 -.135E-04 0.612E-03
0.520E+02 -.903E+02 0.318E+01 -.543E+02 0.956E+02 -.383E+01 0.221E+01 -.531E+01 0.634E+00 -.145E-03 0.103E-03 0.261E-03
-.901E+02 0.265E+02 -.256E+02 0.958E+02 -.272E+02 0.263E+02 -.568E+01 0.729E+00 -.764E+00 -.173E-03 -.580E-04 -.712E-03
-.735E+02 0.595E+02 -.988E+01 0.759E+02 -.649E+02 0.108E+02 -.238E+01 0.537E+01 -.980E+00 -.131E-03 0.570E-03 -.642E-03
0.609E+02 -.699E+02 0.173E+02 -.660E+02 0.726E+02 -.170E+02 0.506E+01 -.275E+01 -.287E+00 0.142E-03 -.106E-03 -.192E-03
0.852E+01 -.676E+02 0.672E+02 -.977E+01 0.715E+02 -.712E+02 0.124E+01 -.394E+01 0.399E+01 0.261E-03 -.265E-03 0.361E-03
-.894E+02 0.311E+02 0.802E+01 0.945E+02 -.338E+02 -.806E+01 -.508E+01 0.266E+01 0.169E-01 0.164E-03 0.606E-03 0.355E-03
-.610E+02 0.401E+02 -.537E+02 0.625E+02 -.437E+02 0.580E+02 -.143E+01 0.362E+01 -.423E+01 0.280E-03 0.145E-03 0.142E-03
0.735E+02 0.103E+03 -.378E+01 -.778E+02 -.109E+03 0.401E+01 0.434E+01 0.605E+01 -.238E+00 0.327E-03 0.221E-03 -.784E-04
-.633E+02 -.218E+02 0.680E+02 0.671E+02 0.228E+02 -.722E+02 -.372E+01 -.101E+01 0.425E+01 0.870E-04 0.308E-03 0.591E-03
-----------------------------------------------------------------------------------------------
-.467E+01 0.245E+02 0.196E+02 0.341E-12 0.391E-12 0.171E-12 0.470E+01 -.245E+02 -.196E+02 -.178E-01 0.157E-01 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27642 5.52671 0.22593 0.021385 -0.046072 0.019637
20.44658 6.44543 0.39321 -0.000443 0.012113 -0.011136
21.47323 5.73792 1.04121 -0.025181 -0.024511 0.001301
21.00698 4.33174 1.26611 -0.041003 0.038169 -0.004872
22.68420 6.33333 1.38882 -0.005922 0.028933 -0.012774
22.80392 7.67402 1.02827 0.010984 0.004234 0.024369
21.80153 8.36714 0.34427 0.005296 0.054357 -0.013468
20.58162 7.78003 0.01129 0.014334 -0.001181 0.004746
22.28963 9.75319 0.07669 -0.013520 -0.037661 0.018511
23.93006 8.61108 1.28940 -0.014184 0.021322 -0.029039
24.41843 11.00850 0.64626 0.003349 -0.035181 -0.005791
23.86495 12.29204 0.50470 -0.026570 -0.022204 0.014369
24.69992 13.40629 0.44755 -0.002565 -0.007126 -0.015570
26.08743 13.26539 0.53420 0.003457 -0.020070 0.017502
26.63816 11.99532 0.72977 -0.022772 -0.031788 -0.026382
25.81108 10.87386 0.77014 0.010905 -0.017426 0.000699
27.78568 14.60094 39.46577 -0.008686 0.005812 0.022411
27.47870 15.54314 38.48112 -0.012276 -0.009794 -0.013728
28.39444 15.80202 37.45977 0.024232 -0.008574 0.015444
29.61287 15.11801 37.41698 0.001866 0.018964 0.018459
29.92381 14.19940 38.42283 0.011802 0.026656 -0.005795
29.01831 13.94317 39.45668 0.005163 -0.023733 0.012010
19.69868 4.30025 0.76103 0.030957 0.032704 0.019902
23.58364 9.84587 0.66731 -0.004397 0.018877 0.029231
26.85067 14.42717 0.49289 0.009556 -0.010696 0.005404
18.17706 5.75542 39.74787 -0.033010 0.008255 -0.033948
21.60346 3.39326 1.76914 0.033198 -0.004157 0.047072
21.70388 10.63317 39.46532 0.014422 -0.005555 -0.002415
24.94198 8.37651 1.93137 0.029468 -0.012255 -0.022063
23.48102 5.79503 1.90260 0.002710 -0.019184 0.030726
19.78929 8.32283 39.49466 -0.007315 0.016007 -0.008683
22.78883 12.42010 0.40875 0.023144 -0.002622 0.017108
24.27809 14.40463 0.32654 -0.010523 0.006352 -0.009321
27.71075 11.86434 0.86838 -0.007879 0.027279 -0.063782
26.25069 9.89252 0.93260 0.005518 0.019951 -0.031410
26.52199 16.06482 38.53144 -0.006647 0.007232 -0.005326
28.15679 16.54963 36.69998 -0.015198 -0.039509 -0.018342
30.89008 13.68978 38.42031 -0.028949 -0.012816 -0.021000
29.28087 13.25221 0.25784 -0.008683 0.012426 0.003488
19.10477 3.47332 0.79384 0.033895 0.024207 -0.008089
30.32183 15.31078 36.60896 0.000078 0.008262 0.040545
-----------------------------------------------------------------------------------
total drift: 0.018160 0.002238 -0.019420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3954380032 eV
energy without entropy= -292.4070662455 energy(sigma->0) = -292.39931408
d Force = 0.1417385E-02[ 0.893E-03, 0.194E-02] d Energy = 0.1456692E-02-0.393E-04
d Force = 0.1736867E+01[ 0.175E+01, 0.173E+01] d Ewald = 0.1736867E+01-0.532E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001457 1 .order -0.001417 -0.001942 -0.000893
(g-gl).g = 0.407E-02 g.g = 0.485E-02 gl.gl = 0.659E-02
g(Force) = 0.485E-02 g(Stress)= 0.000E+00 ortho = 0.765E-03
gamma = 0.61756
trial = 0.36472
opt step = 0.67495 (harmonic = 0.67495) maximal distance =0.00991320
next E = -292.395778 (d E = -0.00180)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.2097795E-03 (-0.4354827E-01)
number of electron 140.0000034 magnetization
augmentation part 5.9254638 magnetization
free energy = -0.292395222965E+03 energy without entropy= -0.292406852476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5645639E-03 (-0.8641740E-03)
number of electron 140.0000034 magnetization
augmentation part 5.9256049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
1.0434
free energy = -0.292395787529E+03 energy without entropy= -0.292407414975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.3658841E-04 (-0.2728543E-04)
number of electron 140.0000034 magnetization
augmentation part 5.9252769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
0.9645 2.0910
free energy = -0.292395750940E+03 energy without entropy= -0.292407379047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6703064E-04 (-0.1426640E-04)
number of electron 140.0000034 magnetization
augmentation part 5.9255265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
2.2489 0.9693 0.9693
free energy = -0.292395817971E+03 energy without entropy= -0.292407446885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4189047E-05 (-0.2610732E-05)
number of electron 140.0000034 magnetization
augmentation part 5.9255265 magnetization
free energy = -0.292395822160E+03 energy without entropy= -0.292407450599E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3575 2 -60.4484 3 -60.4484 4 -62.3586 5 -60.3353
6 -60.4452 7 -60.4580 8 -60.3430 9 -62.3576 10 -62.3458
11 -60.3802 12 -59.2542 13 -59.1491 14 -60.5354 15 -59.2007
16 -59.2475 17 -60.4202 18 -59.0164 19 -59.0501 20 -58.9571
21 -59.0682 22 -59.0868 23 -75.5893 24 -75.8353 25 -81.5598
26 -80.9612 27 -80.9624 28 -81.0225 29 -81.0174 30 -43.1986
31 -43.1981 32 -42.3655 33 -42.4228 34 -42.5729 35 -42.3729
36 -42.3403 37 -42.2809 38 -42.3025 39 -42.5015 40 -45.4550
41 -42.2335
E-fermi : -5.7001 XC(G=0): -0.1221 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4210 2.00000
2 -27.3626 2.00000
3 -26.9566 2.00000
4 -26.9460 2.00000
5 -26.9015 2.00000
6 -24.7284 2.00000
7 -24.5136 2.00000
8 -22.8481 2.00000
9 -21.7847 2.00000
10 -21.4024 2.00000
11 -20.6868 2.00000
12 -20.1084 2.00000
13 -19.2788 2.00000
14 -18.9604 2.00000
15 -18.7199 2.00000
16 -18.5137 2.00000
17 -17.6323 2.00000
18 -17.6071 2.00000
19 -16.7947 2.00000
20 -16.1194 2.00000
21 -15.9375 2.00000
22 -15.3690 2.00000
23 -15.2665 2.00000
24 -15.1190 2.00000
25 -14.9694 2.00000
26 -14.4050 2.00000
27 -13.7729 2.00000
28 -13.6781 2.00000
29 -13.2705 2.00000
30 -12.8853 2.00000
31 -12.5123 2.00000
32 -12.4028 2.00000
33 -12.2036 2.00000
34 -11.9454 2.00000
35 -11.8960 2.00000
36 -11.8292 2.00000
37 -11.8121 2.00000
38 -11.5064 2.00000
39 -11.4153 2.00000
40 -11.2170 2.00000
41 -11.1686 2.00000
42 -11.0223 2.00000
43 -10.9869 2.00000
44 -10.8131 2.00000
45 -10.6813 2.00000
46 -10.5721 2.00000
47 -10.4582 2.00000
48 -10.4049 2.00000
49 -10.3594 2.00000
50 -10.1674 2.00000
51 -10.0739 2.00000
52 -9.8654 2.00000
53 -9.4833 2.00000
54 -9.1387 2.00000
55 -9.0269 2.00000
56 -8.8362 2.00000
57 -8.5518 2.00000
58 -8.0169 2.00000
59 -7.8528 2.00000
60 -7.7558 2.00000
61 -7.6051 2.00000
62 -7.4038 2.00000
63 -7.2683 2.00000
64 -7.1481 2.00000
65 -6.7674 2.00000
66 -6.7159 2.00000
67 -6.6588 2.00000
68 -6.5657 2.00000
69 -6.3364 2.00007
70 -5.8684 1.99993
71 -4.2602 -0.00000
72 -3.2495 -0.00000
73 -2.9437 -0.00000
74 -1.7150 -0.00000
75 -1.5512 -0.00000
76 -1.3843 -0.00000
77 -1.3334 -0.00000
78 -0.7996 -0.00000
79 -0.5962 -0.00000
80 -0.4416 -0.00000
81 -0.2441 0.00000
82 -0.1778 0.00000
83 -0.1585 0.00000
84 -0.1075 0.00000
85 -0.0520 0.00000
86 -0.0337 0.00000
87 0.0125 0.00000
88 0.0450 0.00000
89 0.0789 0.00000
90 0.0992 0.00000
91 0.1056 0.00000
92 0.1132 0.00000
93 0.1224 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.962
0.011 0.014 8.945 -0.004 -0.011 -19.658 0.005 0.020
-0.000 0.000 -0.004 8.950 0.009 0.005 -19.673 -0.013
0.009 0.012 -0.011 0.009 8.962 0.020 -0.013 -19.685
total augmentation occupancy for first ion, spin component: 1
9.011 -4.293 -0.065 -0.189 -0.571 -0.011 -0.043 -0.128
-4.293 2.200 0.093 0.109 0.377 0.008 0.027 0.081
-0.065 0.093 1.594 -0.145 0.003 0.149 -0.027 -0.011
-0.189 0.109 -0.145 1.270 0.294 -0.027 0.101 0.049
-0.571 0.377 0.003 0.294 1.905 -0.011 0.049 0.197
-0.011 0.008 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.128 0.081 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10176.89687 11724.13858 219.88973 4889.75068 -3545.33612 802.10238
Hartree 11095.08666 12769.96128 3190.60207 4692.00494 -2661.36728 340.41194
E(xc) -555.07866 -556.18344 -564.20856 -0.30148 -4.10407 2.46162
Local -22770.52999-26035.65077 -5060.86355 -9614.18472 6129.99988 -1098.33201
n-local -260.90097 -259.24655 -247.26228 3.61475 6.47351 -8.21298
augment 27.60281 29.49351 27.17403 1.68221 0.57523 0.19098
Kinetic 2278.34124 2318.24782 2425.61593 26.70955 73.40991 -38.30131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1821909 -7.8397288 -7.6527685 -0.7240774 -0.3489393 0.3206161
in kB -0.1797991 -0.1962599 -0.1915796 -0.0181266 -0.0087354 0.0080263
external PRESSURE = -0.1892129 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.316E+02 -.107E+03 -.405E+02 -.317E+02 -.255E+01 -.357E+01 0.164E+00 -.856E-03 -.336E-03 -.149E-02
0.120E+03 -.119E+01 0.510E+02 -.120E+03 0.217E+01 -.515E+02 0.275E+00 -.979E+00 0.418E+00 0.350E-03 0.531E-03 0.288E-03
-.421E+02 0.111E+03 -.522E+02 0.431E+02 -.111E+03 0.526E+02 -.103E+01 -.340E-01 -.405E+00 -.794E-03 0.428E-03 0.191E-02
0.456E+01 0.117E+03 -.350E+02 -.216E+01 -.113E+03 0.350E+02 -.250E+01 -.357E+01 0.244E-01 0.378E-03 -.190E-02 0.974E-03
-.140E+03 0.162E+03 -.114E+03 0.142E+03 -.163E+03 0.116E+03 -.233E+01 0.166E+01 -.158E+01 -.205E-02 0.852E-03 0.367E-02
-.506E+02 0.984E+02 -.573E+02 0.509E+02 -.995E+02 0.577E+02 -.302E+00 0.111E+01 -.388E+00 -.141E-02 0.212E-02 0.423E-02
0.115E+03 -.173E+02 0.546E+02 -.116E+03 0.173E+02 -.550E+02 0.112E+01 0.108E+00 0.454E+00 -.126E-02 0.140E-02 0.206E-02
0.203E+03 -.760E+02 0.111E+03 -.205E+03 0.776E+02 -.113E+03 0.238E+01 -.160E+01 0.154E+01 -.776E-03 0.687E-03 0.356E-03
0.965E+02 -.795E+01 0.444E+02 -.986E+02 0.409E+01 -.441E+02 0.205E+01 0.379E+01 -.268E+00 -.216E-02 0.599E-03 0.135E-02
-.341E+02 0.819E+02 -.549E+02 0.312E+02 -.851E+02 0.545E+02 0.285E+01 0.324E+01 0.316E+00 -.272E-02 0.128E-02 0.402E-02
-.202E+02 -.472E+02 -.130E+02 0.241E+02 0.525E+02 0.128E+02 -.386E+01 -.541E+01 0.202E+00 0.503E-03 0.188E-02 0.159E-02
0.162E+03 -.153E+03 -.979E+01 -.164E+03 0.154E+03 0.987E+01 0.227E+01 -.112E+01 -.812E-01 0.408E-03 -.771E-03 0.393E-02
0.132E+03 -.211E+03 -.756E+01 -.132E+03 0.212E+03 0.718E+01 0.752E+00 -.148E+01 0.376E+00 0.222E-03 -.173E-02 0.165E-02
-.594E+01 -.536E+02 -.502E+02 0.213E+01 0.481E+02 0.500E+02 0.384E+01 0.555E+01 0.265E+00 -.223E-02 -.407E-02 -.197E-02
-.201E+03 0.533E+02 -.607E+02 0.203E+03 -.537E+02 0.613E+02 -.145E+01 0.338E+00 -.554E+00 -.117E-02 -.605E-03 -.553E-02
-.173E+03 0.988E+02 -.300E+02 0.174E+03 -.101E+03 0.301E+02 -.167E+01 0.187E+01 -.126E+00 -.809E-03 0.679E-03 -.343E-02
-.744E+02 -.911E+02 0.120E+02 0.787E+02 0.919E+02 -.174E+02 -.440E+01 -.765E+00 0.543E+01 0.265E-02 0.347E-03 -.329E-02
0.833E+02 -.195E+03 0.867E+02 -.846E+02 0.196E+03 -.871E+02 0.119E+01 -.910E+00 0.383E+00 0.883E-03 -.102E-02 -.180E-02
-.145E+02 -.181E+03 0.182E+03 0.146E+02 0.182E+03 -.183E+03 -.901E-01 -.698E+00 0.910E+00 0.756E-03 0.478E-03 0.115E-03
-.176E+03 -.734E+02 0.178E+03 0.177E+03 0.736E+02 -.179E+03 -.731E+00 -.180E+00 0.904E+00 0.209E-02 0.300E-02 0.203E-02
-.242E+03 0.462E+02 0.467E+02 0.243E+03 -.465E+02 -.471E+02 -.102E+01 0.316E+00 0.398E+00 0.232E-02 0.419E-02 0.201E-02
-.188E+03 0.596E+02 -.734E+02 0.189E+03 -.603E+02 0.742E+02 -.915E+00 0.652E+00 -.823E+00 0.146E-02 0.296E-02 -.292E-03
0.207E+03 0.293E+03 -.694E+01 -.208E+03 -.295E+03 0.673E+01 0.125E+01 0.199E+01 0.228E+00 0.124E-04 -.403E-02 -.683E-03
-.262E+02 -.528E+02 -.801E+01 0.273E+02 0.545E+02 0.788E+01 -.112E+01 -.167E+01 0.132E+00 -.137E-02 0.155E-02 0.626E-02
-.255E+02 -.291E+03 -.229E+03 0.193E+02 0.322E+03 0.257E+03 0.621E+01 -.314E+02 -.280E+02 -.303E-03 -.201E-02 -.253E-02
0.471E+03 0.366E+01 0.176E+03 -.522E+03 0.766E+01 -.198E+03 0.506E+02 -.113E+02 0.222E+02 -.285E-03 -.114E-02 -.542E-02
-.158E+03 0.437E+03 -.190E+03 0.186E+03 -.480E+03 0.214E+03 -.282E+02 0.429E+02 -.233E+02 -.905E-03 0.503E-03 -.552E-03
0.325E+03 -.296E+03 0.270E+03 -.353E+03 0.336E+03 -.299E+03 0.276E+02 -.396E+02 0.284E+02 -.183E-02 -.595E-03 -.247E-02
-.373E+03 0.191E+03 -.304E+03 0.419E+03 -.202E+03 0.333E+03 -.458E+02 0.117E+02 -.299E+02 -.106E-01 0.389E-02 0.969E-02
-.671E+02 0.606E+02 -.487E+02 0.714E+02 -.636E+02 0.515E+02 -.433E+01 0.293E+01 -.280E+01 -.353E-03 -.874E-05 0.357E-03
0.809E+02 -.414E+02 0.480E+02 -.853E+02 0.443E+02 -.508E+02 0.431E+01 -.294E+01 0.281E+01 -.424E-03 0.321E-03 -.350E-04
0.814E+02 -.548E+02 -.532E+00 -.873E+02 0.555E+02 -.429E-01 0.586E+01 -.674E+00 0.592E+00 -.146E-03 0.466E-05 0.529E-03
0.520E+02 -.903E+02 0.309E+01 -.542E+02 0.955E+02 -.373E+01 0.221E+01 -.530E+01 0.626E+00 -.192E-03 0.494E-04 0.224E-03
-.902E+02 0.266E+02 -.254E+02 0.959E+02 -.273E+02 0.261E+02 -.569E+01 0.728E+00 -.750E+00 -.186E-03 -.683E-04 -.678E-03
-.735E+02 0.596E+02 -.975E+01 0.759E+02 -.650E+02 0.107E+02 -.238E+01 0.537E+01 -.974E+00 -.103E-03 0.519E-03 -.595E-03
0.609E+02 -.698E+02 0.173E+02 -.660E+02 0.726E+02 -.170E+02 0.505E+01 -.275E+01 -.288E+00 0.102E-03 -.107E-03 -.199E-03
0.853E+01 -.675E+02 0.673E+02 -.979E+01 0.714E+02 -.713E+02 0.124E+01 -.393E+01 0.400E+01 0.222E-03 -.209E-03 0.252E-03
-.895E+02 0.311E+02 0.804E+01 0.946E+02 -.337E+02 -.808E+01 -.509E+01 0.266E+01 0.246E-01 0.175E-03 0.507E-03 0.291E-03
-.611E+02 0.401E+02 -.538E+02 0.625E+02 -.437E+02 0.580E+02 -.143E+01 0.361E+01 -.424E+01 0.248E-03 0.123E-03 0.780E-04
0.735E+02 0.103E+03 -.364E+01 -.779E+02 -.109E+03 0.387E+01 0.436E+01 0.608E+01 -.229E+00 0.291E-03 0.157E-03 -.732E-04
-.634E+02 -.218E+02 0.680E+02 0.671E+02 0.228E+02 -.722E+02 -.372E+01 -.101E+01 0.424E+01 0.129E-03 0.264E-03 0.453E-03
-----------------------------------------------------------------------------------------------
-.464E+01 0.244E+02 0.196E+02 0.171E-12 -.174E-12 0.114E-12 0.468E+01 -.244E+02 -.197E+02 -.197E-01 0.107E-01 0.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27569 5.52615 0.22518 0.101612 -0.070991 0.050316
20.44722 6.44495 0.39298 -0.047055 0.004939 -0.015323
21.47256 5.73803 1.04210 -0.009342 -0.049770 0.004824
21.00743 4.33039 1.26660 -0.094300 0.117007 -0.042758
22.68315 6.33376 1.39034 -0.005973 0.034126 -0.006510
22.80372 7.67468 1.03074 -0.014571 -0.017633 0.005559
21.80160 8.36706 0.34489 -0.004085 0.050818 -0.007345
20.58197 7.77962 0.01144 0.019147 -0.005004 0.003204
22.28838 9.75315 0.07684 0.032772 -0.068727 0.049019
23.92963 8.61104 1.29210 -0.043766 0.031328 -0.035066
24.41837 11.00795 0.64721 -0.012633 -0.064875 0.003887
23.86510 12.29108 0.50710 -0.056846 0.000579 0.004874
24.69991 13.40528 0.44789 -0.022835 0.023584 -0.008030
26.08712 13.26436 0.53354 0.021808 -0.000745 -0.002364
26.63788 11.99442 0.72644 -0.023955 -0.049454 -0.015214
25.81080 10.87283 0.76899 0.019493 -0.003594 -0.007972
27.78630 14.60129 39.46477 -0.033509 -0.003799 0.025006
27.47848 15.54232 38.47949 -0.031442 0.011797 -0.009786
28.39423 15.80309 37.45901 0.058205 -0.021978 -0.000578
29.61431 15.12066 37.41693 -0.026856 0.019259 0.034202
29.92500 14.20225 38.42352 0.018337 0.048814 -0.050937
29.01905 13.94479 39.45574 0.012848 -0.037338 0.042659
19.69859 4.29907 0.76083 0.077057 0.100918 0.015443
23.58246 9.84542 0.67011 0.005939 0.054102 0.010843
26.85093 14.42627 0.49164 0.005754 -0.011995 0.006208
18.17723 5.75413 39.74678 -0.075277 0.020933 -0.051854
21.60368 3.39292 1.76929 0.066329 -0.055609 0.073176
21.70392 10.63237 39.46409 0.005765 0.012949 -0.012708
24.94054 8.37629 1.93517 0.050781 -0.008109 -0.016136
23.47859 5.79497 1.90518 0.012408 -0.021187 0.034033
19.78947 8.32151 39.49416 -0.005650 0.019257 -0.009163
22.78829 12.41958 0.41331 0.040738 -0.005284 0.017831
24.27796 14.40447 0.32799 -0.003449 -0.016393 -0.007446
27.71048 11.86363 0.86230 0.004243 0.023911 -0.060781
26.25041 9.89171 0.93028 0.011371 0.008680 -0.029439
26.52126 16.06378 38.52994 0.000979 -0.000767 -0.007202
28.15672 16.54977 36.69818 -0.019989 -0.038646 -0.013117
30.89152 13.69420 38.41997 -0.015749 -0.024214 -0.012106
29.28251 13.25470 0.25740 -0.011636 0.010493 0.003305
19.10627 3.47278 0.79212 -0.004983 -0.027314 -0.005395
30.32361 15.31361 36.60921 -0.001682 0.009931 0.042840
-----------------------------------------------------------------------------------
total drift: 0.020576 0.003148 -0.020163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3958221598 eV
energy without entropy= -292.4074505989 energy(sigma->0) = -292.39969831
d Force = 0.3596995E-03[-0.399E-04, 0.759E-03] d Energy = 0.3841566E-03-0.245E-04
d Force = 0.1495957E+01[ 0.150E+01, 0.149E+01] d Ewald = 0.1495957E+01-0.237E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.4760302E-03 (-0.2419229E-01)
number of electron 140.0000035 magnetization
augmentation part 5.9247312 magnetization
free energy = -0.292396294001E+03 energy without entropy= -0.292407921977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3073872E-03 (-0.4742514E-03)
number of electron 140.0000035 magnetization
augmentation part 5.9247914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
1.0815
free energy = -0.292396601388E+03 energy without entropy= -0.292408228432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1505160E-04 (-0.1446050E-04)
number of electron 140.0000035 magnetization
augmentation part 5.9246648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
0.9754 2.1482
free energy = -0.292396586337E+03 energy without entropy= -0.292408214024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3945200E-04 (-0.7636483E-05)
number of electron 140.0000035 magnetization
augmentation part 5.9247230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
2.2539 0.9927 0.9927
free energy = -0.292396625789E+03 energy without entropy= -0.292408254094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.2516196E-05 (-0.1297162E-05)
number of electron 140.0000035 magnetization
augmentation part 5.9247230 magnetization
free energy = -0.292396628305E+03 energy without entropy= -0.292408256280E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3602 2 -60.4493 3 -60.4492 4 -62.3608 5 -60.3355
6 -60.4460 7 -60.4595 8 -60.3439 9 -62.3589 10 -62.3449
11 -60.3798 12 -59.2543 13 -59.1494 14 -60.5353 15 -59.2001
16 -59.2478 17 -60.4204 18 -59.0166 19 -59.0502 20 -58.9566
21 -59.0671 22 -59.0861 23 -75.5976 24 -75.8353 25 -81.5590
26 -80.9605 27 -80.9605 28 -81.0234 29 -81.0144 30 -43.1952
31 -43.1962 32 -42.3678 33 -42.4203 34 -42.5733 35 -42.3768
36 -42.3397 37 -42.2796 38 -42.3045 39 -42.5041 40 -45.4609
41 -42.2332
E-fermi : -5.7000 XC(G=0): -0.1217 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4168 2.00000
2 -27.3570 2.00000
3 -26.9516 2.00000
4 -26.9438 2.00000
5 -26.8917 2.00000
6 -24.7279 2.00000
7 -24.5190 2.00000
8 -22.8492 2.00000
9 -21.7855 2.00000
10 -21.4027 2.00000
11 -20.6888 2.00000
12 -20.1086 2.00000
13 -19.2798 2.00000
14 -18.9607 2.00000
15 -18.7195 2.00000
16 -18.5148 2.00000
17 -17.6367 2.00000
18 -17.6091 2.00000
19 -16.7996 2.00000
20 -16.1203 2.00000
21 -15.9403 2.00000
22 -15.3702 2.00000
23 -15.2678 2.00000
24 -15.1204 2.00000
25 -14.9696 2.00000
26 -14.4054 2.00000
27 -13.7742 2.00000
28 -13.6787 2.00000
29 -13.2715 2.00000
30 -12.8855 2.00000
31 -12.5123 2.00000
32 -12.4035 2.00000
33 -12.2047 2.00000
34 -11.9444 2.00000
35 -11.8932 2.00000
36 -11.8290 2.00000
37 -11.8135 2.00000
38 -11.5067 2.00000
39 -11.4153 2.00000
40 -11.2169 2.00000
41 -11.1673 2.00000
42 -11.0216 2.00000
43 -10.9873 2.00000
44 -10.8130 2.00000
45 -10.6823 2.00000
46 -10.5721 2.00000
47 -10.4562 2.00000
48 -10.4044 2.00000
49 -10.3556 2.00000
50 -10.1674 2.00000
51 -10.0734 2.00000
52 -9.8623 2.00000
53 -9.4835 2.00000
54 -9.1380 2.00000
55 -9.0278 2.00000
56 -8.8357 2.00000
57 -8.5512 2.00000
58 -8.0164 2.00000
59 -7.8527 2.00000
60 -7.7559 2.00000
61 -7.6076 2.00000
62 -7.4023 2.00000
63 -7.2682 2.00000
64 -7.1475 2.00000
65 -6.7680 2.00000
66 -6.7159 2.00000
67 -6.6603 2.00000
68 -6.5653 2.00000
69 -6.3369 2.00006
70 -5.8684 1.99994
71 -4.2643 -0.00000
72 -3.2502 -0.00000
73 -2.9485 -0.00000
74 -1.7145 -0.00000
75 -1.5506 -0.00000
76 -1.3848 -0.00000
77 -1.3331 -0.00000
78 -0.7999 -0.00000
79 -0.5960 -0.00000
80 -0.4430 -0.00000
81 -0.2430 0.00000
82 -0.1802 0.00000
83 -0.1596 0.00000
84 -0.1095 0.00000
85 -0.0499 0.00000
86 -0.0304 0.00000
87 0.0128 0.00000
88 0.0448 0.00000
89 0.0793 0.00000
90 0.0997 0.00000
91 0.1056 0.00000
92 0.1138 0.00000
93 0.1229 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.963
0.011 0.014 8.945 -0.004 -0.011 -19.659 0.005 0.020
-0.000 -0.000 -0.004 8.951 0.009 0.005 -19.674 -0.013
0.009 0.012 -0.011 0.009 8.963 0.020 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
8.998 -4.286 -0.067 -0.187 -0.567 -0.011 -0.043 -0.127
-4.286 2.195 0.094 0.108 0.374 0.009 0.027 0.081
-0.067 0.094 1.594 -0.145 0.003 0.149 -0.027 -0.011
-0.187 0.108 -0.145 1.270 0.294 -0.027 0.101 0.049
-0.567 0.374 0.003 0.294 1.903 -0.011 0.049 0.197
-0.011 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.127 0.081 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10174.62163 11722.50195 222.29834 4891.52915 -3546.31769 802.39421
Hartree 11093.32106 12768.50575 3192.27469 4692.97281 -2662.19511 340.90710
E(xc) -555.07255 -556.17750 -564.19707 -0.29820 -4.10483 2.46100
Local -22766.59351-26032.56851 -5064.89944 -9616.81750 6131.79899 -1099.19874
n-local -260.87853 -259.23578 -247.26088 3.60373 6.46560 -8.21081
augment 27.60027 29.49101 27.16896 1.68228 0.57777 0.19186
Kinetic 2278.34064 2318.23603 2425.51935 26.64255 73.46520 -38.27528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2611273 -7.8471994 -7.6961876 -0.6851831 -0.3100762 0.2693444
in kB -0.1817752 -0.1964470 -0.1926665 -0.0171529 -0.0077625 0.0067428
external PRESSURE = -0.1902962 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.317E+02 -.107E+03 -.404E+02 -.318E+02 -.255E+01 -.357E+01 0.163E+00 0.699E-03 -.851E-03 -.386E-03
0.120E+03 -.114E+01 0.512E+02 -.120E+03 0.211E+01 -.517E+02 0.266E+00 -.983E+00 0.427E+00 0.102E-03 0.754E-04 0.307E-03
-.421E+02 0.111E+03 -.523E+02 0.431E+02 -.111E+03 0.528E+02 -.103E+01 -.312E-01 -.414E+00 -.141E-02 0.397E-03 0.108E-02
0.440E+01 0.117E+03 -.352E+02 -.196E+01 -.114E+03 0.351E+02 -.250E+01 -.356E+01 0.233E-01 -.144E-02 0.300E-03 -.351E-03
-.140E+03 0.162E+03 -.114E+03 0.142E+03 -.163E+03 0.116E+03 -.233E+01 0.164E+01 -.157E+01 -.190E-02 0.112E-02 0.241E-02
-.504E+02 0.983E+02 -.575E+02 0.507E+02 -.994E+02 0.579E+02 -.311E+00 0.110E+01 -.404E+00 -.173E-02 0.150E-02 0.282E-02
0.115E+03 -.172E+02 0.546E+02 -.116E+03 0.171E+02 -.551E+02 0.112E+01 0.108E+00 0.460E+00 -.109E-02 0.113E-02 0.152E-02
0.203E+03 -.760E+02 0.111E+03 -.205E+03 0.776E+02 -.113E+03 0.237E+01 -.160E+01 0.153E+01 -.526E-03 0.527E-03 0.383E-03
0.965E+02 -.817E+01 0.443E+02 -.986E+02 0.434E+01 -.440E+02 0.206E+01 0.379E+01 -.266E+00 -.142E-02 0.156E-03 0.136E-02
-.343E+02 0.818E+02 -.550E+02 0.314E+02 -.850E+02 0.546E+02 0.283E+01 0.324E+01 0.322E+00 -.277E-02 0.136E-02 0.217E-02
-.203E+02 -.472E+02 -.130E+02 0.242E+02 0.525E+02 0.128E+02 -.387E+01 -.539E+01 0.217E+00 -.283E-03 0.674E-03 0.110E-02
0.162E+03 -.153E+03 -.101E+02 -.164E+03 0.154E+03 0.102E+02 0.227E+01 -.111E+01 -.932E-01 -.568E-03 -.368E-03 0.284E-02
0.132E+03 -.211E+03 -.750E+01 -.132E+03 0.212E+03 0.711E+01 0.751E+00 -.148E+01 0.390E+00 -.131E-03 -.686E-03 0.114E-02
-.601E+01 -.537E+02 -.503E+02 0.219E+01 0.482E+02 0.500E+02 0.384E+01 0.555E+01 0.247E+00 -.130E-02 -.245E-02 -.150E-02
-.201E+03 0.534E+02 -.602E+02 0.203E+03 -.538E+02 0.607E+02 -.145E+01 0.345E+00 -.541E+00 -.869E-03 -.639E-03 -.420E-02
-.173E+03 0.989E+02 -.298E+02 0.174E+03 -.101E+03 0.300E+02 -.167E+01 0.187E+01 -.133E+00 -.291E-03 0.555E-03 -.271E-02
-.743E+02 -.912E+02 0.119E+02 0.787E+02 0.919E+02 -.173E+02 -.441E+01 -.780E+00 0.542E+01 0.129E-02 0.553E-04 -.169E-02
0.835E+02 -.195E+03 0.869E+02 -.847E+02 0.196E+03 -.873E+02 0.120E+01 -.897E+00 0.391E+00 0.245E-03 -.748E-03 -.111E-02
-.144E+02 -.181E+03 0.182E+03 0.145E+02 0.182E+03 -.183E+03 -.935E-01 -.700E+00 0.903E+00 0.915E-03 0.209E-04 0.132E-03
-.176E+03 -.736E+02 0.178E+03 0.177E+03 0.738E+02 -.179E+03 -.730E+00 -.181E+00 0.902E+00 0.128E-02 0.216E-02 0.175E-02
-.242E+03 0.460E+02 0.465E+02 0.243E+03 -.463E+02 -.469E+02 -.103E+01 0.311E+00 0.391E+00 0.170E-02 0.323E-02 0.113E-02
-.188E+03 0.596E+02 -.733E+02 0.189E+03 -.603E+02 0.742E+02 -.907E+00 0.665E+00 -.820E+00 0.896E-03 0.174E-02 0.354E-03
0.207E+03 0.293E+03 -.696E+01 -.208E+03 -.295E+03 0.677E+01 0.126E+01 0.198E+01 0.203E+00 0.626E-03 -.133E-02 -.727E-03
-.258E+02 -.529E+02 -.851E+01 0.269E+02 0.547E+02 0.842E+01 -.107E+01 -.169E+01 0.889E-01 -.133E-02 0.202E-02 0.428E-02
-.255E+02 -.291E+03 -.228E+03 0.192E+02 0.322E+03 0.256E+03 0.622E+01 -.314E+02 -.280E+02 -.197E-03 -.114E-02 -.161E-02
0.471E+03 0.377E+01 0.176E+03 -.521E+03 0.753E+01 -.199E+03 0.505E+02 -.113E+02 0.222E+02 -.217E-02 -.388E-03 -.449E-02
-.158E+03 0.437E+03 -.190E+03 0.186E+03 -.480E+03 0.214E+03 -.282E+02 0.428E+02 -.233E+02 -.189E-03 -.148E-02 0.852E-03
0.325E+03 -.296E+03 0.271E+03 -.352E+03 0.335E+03 -.299E+03 0.275E+02 -.396E+02 0.285E+02 -.133E-02 0.682E-04 -.151E-02
-.373E+03 0.190E+03 -.304E+03 0.418E+03 -.202E+03 0.334E+03 -.457E+02 0.117E+02 -.299E+02 -.638E-02 0.276E-02 0.605E-02
-.670E+02 0.606E+02 -.488E+02 0.713E+02 -.636E+02 0.516E+02 -.433E+01 0.293E+01 -.281E+01 -.367E-03 0.126E-03 0.178E-03
0.809E+02 -.413E+02 0.480E+02 -.852E+02 0.443E+02 -.508E+02 0.430E+01 -.294E+01 0.281E+01 -.198E-03 0.166E-03 0.759E-04
0.815E+02 -.548E+02 -.698E+00 -.873E+02 0.555E+02 0.131E+00 0.586E+01 -.677E+00 0.583E+00 -.463E-04 -.167E-04 0.417E-03
0.520E+02 -.903E+02 0.303E+01 -.542E+02 0.955E+02 -.366E+01 0.221E+01 -.530E+01 0.621E+00 -.108E-03 0.169E-04 0.179E-03
-.902E+02 0.266E+02 -.251E+02 0.959E+02 -.273E+02 0.258E+02 -.569E+01 0.725E+00 -.737E+00 -.191E-03 0.522E-05 -.538E-03
-.735E+02 0.597E+02 -.964E+01 0.759E+02 -.651E+02 0.106E+02 -.238E+01 0.538E+01 -.970E+00 -.135E-03 0.530E-03 -.517E-03
0.610E+02 -.698E+02 0.173E+02 -.660E+02 0.725E+02 -.171E+02 0.505E+01 -.275E+01 -.289E+00 0.369E-04 -.128E-03 -.577E-04
0.856E+01 -.674E+02 0.673E+02 -.982E+01 0.713E+02 -.713E+02 0.124E+01 -.393E+01 0.400E+01 0.173E-03 -.198E-03 0.219E-03
-.895E+02 0.310E+02 0.805E+01 0.946E+02 -.337E+02 -.809E+01 -.509E+01 0.266E+01 0.283E-01 0.911E-04 0.380E-03 0.207E-03
-.611E+02 0.400E+02 -.539E+02 0.625E+02 -.436E+02 0.581E+02 -.144E+01 0.361E+01 -.424E+01 0.908E-04 0.107E-03 0.675E-04
0.735E+02 0.103E+03 -.353E+01 -.778E+02 -.109E+03 0.375E+01 0.436E+01 0.609E+01 -.220E+00 0.120E-03 0.947E-04 -.996E-04
-.634E+02 -.218E+02 0.680E+02 0.671E+02 0.229E+02 -.722E+02 -.372E+01 -.101E+01 0.424E+01 0.307E-04 0.159E-03 0.411E-03
-----------------------------------------------------------------------------------------------
-.461E+01 0.243E+02 0.196E+02 0.455E-12 0.124E-12 0.426E-13 0.465E+01 -.243E+02 -.197E+02 -.201E-01 0.110E-01 0.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27578 5.52530 0.22493 0.064124 -0.040085 0.022679
20.44740 6.44462 0.39271 -0.059366 -0.005512 -0.009165
21.47201 5.73780 1.04278 0.001783 -0.038350 0.000300
21.00718 4.33012 1.26670 -0.049901 0.081324 -0.012426
22.68233 6.33428 1.39142 -0.003515 0.012469 0.006572
22.80348 7.67506 1.03259 -0.032492 -0.013961 -0.012916
21.80162 8.36731 0.34530 -0.008867 0.026108 0.004699
20.58234 7.77929 0.01157 0.010101 0.001954 -0.005658
22.28767 9.75270 0.07726 0.043448 -0.039350 0.041580
23.92905 8.61121 1.29388 -0.024271 0.026371 -0.012782
24.41825 11.00714 0.64793 -0.021274 -0.051476 0.008345
23.86485 12.29037 0.50890 -0.044622 0.006574 0.001444
24.69977 13.40467 0.44809 -0.028540 0.027759 0.000581
26.08703 13.26360 0.53304 0.018130 0.006889 -0.016910
26.63752 11.99346 0.72389 -0.014395 -0.042960 -0.009719
25.81071 10.87205 0.76809 0.011391 -0.003170 -0.015307
27.78656 14.60152 39.46418 -0.036331 -0.011334 0.017744
27.47812 15.54179 38.47823 -0.027778 0.018758 -0.005318
28.39443 15.80374 37.45845 0.050885 -0.019244 -0.007034
29.61520 15.12273 37.41711 -0.026169 0.017812 0.029276
29.92599 14.20465 38.42372 0.010372 0.046573 -0.050802
29.01967 13.94576 39.45530 0.015901 -0.024154 0.036768
19.69900 4.29882 0.76078 0.064762 0.090068 0.013108
23.58162 9.84542 0.67224 0.005245 0.051314 0.001842
26.85116 14.42553 0.49076 -0.000058 -0.012791 0.010943
18.17688 5.75330 39.74565 -0.024078 0.006113 -0.026664
21.60424 3.39233 1.76986 0.032568 -0.011390 0.046362
21.70399 10.63186 39.46311 0.017643 -0.004148 0.000250
24.93980 8.37608 1.93788 0.031232 0.003600 -0.033927
23.47687 5.79480 1.90729 0.011586 -0.015323 0.030801
19.78957 8.32066 39.49373 0.000473 0.018109 -0.006285
22.78813 12.41916 0.41678 0.033923 -0.005652 0.016792
24.27784 14.40426 0.32901 -0.001543 -0.024898 -0.006738
27.71030 11.86325 0.85745 0.010359 0.019019 -0.058300
26.25028 9.89116 0.92839 0.017533 -0.003246 -0.027141
26.52073 16.06300 38.52878 0.001149 -0.003089 -0.009514
28.15655 16.54963 36.69677 -0.020512 -0.039648 -0.007946
30.89249 13.69732 38.41964 -0.005273 -0.029934 -0.007891
29.28366 13.25659 0.25709 -0.009432 0.000775 0.011759
19.10734 3.47222 0.79083 -0.009943 -0.033584 -0.004034
30.32492 15.31575 36.60966 -0.004250 0.011706 0.044632
-----------------------------------------------------------------------------------
total drift: 0.021249 0.003333 -0.025667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3966283048 eV
energy without entropy= -292.4082562804 energy(sigma->0) = -292.40050430
d Force = 0.7751439E-03[ 0.619E-03, 0.932E-03] d Energy = 0.8061449E-03-0.310E-04
d Force = 0.1503447E+01[ 0.151E+01, 0.150E+01] d Ewald = 0.1503447E+01-0.315E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000806 1 .order -0.000775 -0.000932 -0.000619
(g-gl).g = 0.869E-02 g.g = 0.752E-02 gl.gl = 0.485E-02
g(Force) = 0.752E-02 g(Stress)= 0.000E+00 ortho =-0.129E-03
gamma = 1.79180
trial = 0.12775
opt step = 0.38046 (harmonic = 0.38046) maximal distance =0.01033970
next E = -292.397209 (d E = -0.00139)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.6024917E-03 (-0.9458307E-01)
number of electron 140.0000038 magnetization
augmentation part 5.9234460 magnetization
free energy = -0.292396023297E+03 energy without entropy= -0.292407650680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1186106E-02 (-0.1847236E-02)
number of electron 140.0000038 magnetization
augmentation part 5.9235801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
1.0844
free energy = -0.292397209403E+03 energy without entropy= -0.292408834882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.7070766E-04 (-0.5694047E-04)
number of electron 140.0000038 magnetization
augmentation part 5.9232618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
0.9793 2.1354
free energy = -0.292397138696E+03 energy without entropy= -0.292408765292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1366292E-03 (-0.2930362E-04)
number of electron 140.0000038 magnetization
augmentation part 5.9233791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
2.2495 0.9933 0.9933
free energy = -0.292397275325E+03 energy without entropy= -0.292408903132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5414929E-05 (-0.5262168E-05)
number of electron 140.0000038 magnetization
augmentation part 5.9233791 magnetization
free energy = -0.292397280740E+03 energy without entropy= -0.292408907962E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3660 2 -60.4514 3 -60.4510 4 -62.3650 5 -60.3360
6 -60.4479 7 -60.4626 8 -60.3462 9 -62.3619 10 -62.3430
11 -60.3790 12 -59.2545 13 -59.1503 14 -60.5353 15 -59.1992
16 -59.2486 17 -60.4212 18 -59.0173 19 -59.0505 20 -58.9555
21 -59.0650 22 -59.0851 23 -75.6136 24 -75.8357 25 -81.5587
26 -80.9595 27 -80.9563 28 -81.0257 29 -81.0088 30 -43.1891
31 -43.1930 32 -42.3728 33 -42.4160 34 -42.5744 35 -42.3848
36 -42.3388 37 -42.2769 38 -42.3086 39 -42.5099 40 -45.4731
41 -42.2324
E-fermi : -5.7003 XC(G=0): -0.1223 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4088 2.00000
2 -27.3461 2.00000
3 -26.9419 2.00000
4 -26.9403 2.00000
5 -26.8722 2.00000
6 -24.7273 2.00000
7 -24.5298 2.00000
8 -22.8517 2.00000
9 -21.7872 2.00000
10 -21.4035 2.00000
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13 -19.2821 2.00000
14 -18.9615 2.00000
15 -18.7188 2.00000
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17 -17.6461 2.00000
18 -17.6127 2.00000
19 -16.8097 2.00000
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21 -15.9460 2.00000
22 -15.3728 2.00000
23 -15.2706 2.00000
24 -15.1233 2.00000
25 -14.9701 2.00000
26 -14.4065 2.00000
27 -13.7768 2.00000
28 -13.6802 2.00000
29 -13.2737 2.00000
30 -12.8861 2.00000
31 -12.5128 2.00000
32 -12.4051 2.00000
33 -12.2073 2.00000
34 -11.9427 2.00000
35 -11.8879 2.00000
36 -11.8294 2.00000
37 -11.8159 2.00000
38 -11.5075 2.00000
39 -11.4155 2.00000
40 -11.2169 2.00000
41 -11.1650 2.00000
42 -11.0204 2.00000
43 -10.9884 2.00000
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46 -10.5723 2.00000
47 -10.4525 2.00000
48 -10.4038 2.00000
49 -10.3480 2.00000
50 -10.1676 2.00000
51 -10.0726 2.00000
52 -9.8563 2.00000
53 -9.4840 2.00000
54 -9.1368 2.00000
55 -9.0296 2.00000
56 -8.8349 2.00000
57 -8.5503 2.00000
58 -8.0157 2.00000
59 -7.8528 2.00000
60 -7.7564 2.00000
61 -7.6128 2.00000
62 -7.3994 2.00000
63 -7.2682 2.00000
64 -7.1468 2.00000
65 -6.7694 2.00000
66 -6.7161 2.00000
67 -6.6634 2.00000
68 -6.5648 2.00000
69 -6.3380 2.00006
70 -5.8686 1.99994
71 -4.2726 -0.00000
72 -3.2519 -0.00000
73 -2.9584 -0.00000
74 -1.7137 -0.00000
75 -1.5497 -0.00000
76 -1.3859 -0.00000
77 -1.3327 -0.00000
78 -0.8008 -0.00000
79 -0.5958 -0.00000
80 -0.4452 -0.00000
81 -0.2413 0.00000
82 -0.1860 0.00000
83 -0.1624 0.00000
84 -0.1141 0.00000
85 -0.0486 0.00000
86 -0.0247 0.00000
87 0.0119 0.00000
88 0.0439 0.00000
89 0.0787 0.00000
90 0.0994 0.00000
91 0.1048 0.00000
92 0.1133 0.00000
93 0.1225 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.004 -0.011
0.000 0.000 0.002 -4.573 -0.006 -0.004 8.952 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.963
0.011 0.014 8.946 -0.004 -0.011 -19.661 0.005 0.020
-0.000 -0.000 -0.004 8.952 0.009 0.005 -19.676 -0.013
0.009 0.011 -0.011 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.974 -4.271 -0.071 -0.184 -0.559 -0.012 -0.042 -0.126
-4.271 2.187 0.097 0.106 0.369 0.009 0.027 0.080
-0.071 0.097 1.593 -0.145 0.003 0.148 -0.027 -0.011
-0.184 0.106 -0.145 1.269 0.294 -0.027 0.101 0.049
-0.559 0.369 0.003 0.294 1.898 -0.011 0.049 0.196
-0.012 0.009 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10170.08006 11719.24316 227.09396 4895.04386 -3548.23280 802.95508
Hartree 11089.80193 12765.61207 3195.60476 4694.88239 -2663.81316 341.87556
E(xc) -555.06022 -556.16544 -564.17402 -0.29158 -4.10636 2.45976
Local -22758.73644-26026.43371 -5072.93198 -9622.01822 6135.31227 -1100.88417
n-local -260.83811 -259.21777 -247.27187 3.58248 6.44872 -8.20792
augment 27.59620 29.48722 27.15996 1.68236 0.58279 0.19381
Kinetic 2278.33868 2318.21135 2425.32269 26.50828 73.57342 -38.22090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4180300 -7.8632647 -7.7966376 -0.6104247 -0.2351116 0.1712076
in kB -0.1857031 -0.1968491 -0.1951812 -0.0152814 -0.0058858 0.0042860
external PRESSURE = -0.1925778 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.437E+02 0.319E+02 -.108E+03 -.401E+02 -.321E+02 -.254E+01 -.357E+01 0.160E+00 0.158E-02 -.170E-02 -.547E-03
0.120E+03 -.104E+01 0.517E+02 -.120E+03 0.200E+01 -.521E+02 0.251E+00 -.992E+00 0.444E+00 0.367E-03 -.956E-04 0.560E-03
-.421E+02 0.111E+03 -.526E+02 0.431E+02 -.111E+03 0.531E+02 -.102E+01 -.262E-01 -.431E+00 -.271E-02 0.796E-03 0.184E-02
0.410E+01 0.118E+03 -.354E+02 -.156E+01 -.114E+03 0.354E+02 -.250E+01 -.355E+01 0.212E-01 -.298E-02 0.107E-02 -.927E-03
-.140E+03 0.162E+03 -.114E+03 0.142E+03 -.163E+03 0.116E+03 -.233E+01 0.162E+01 -.155E+01 -.365E-02 0.230E-02 0.428E-02
-.501E+02 0.982E+02 -.580E+02 0.504E+02 -.993E+02 0.584E+02 -.330E+00 0.109E+01 -.439E+00 -.297E-02 0.302E-02 0.503E-02
0.115E+03 -.169E+02 0.547E+02 -.116E+03 0.167E+02 -.551E+02 0.110E+01 0.107E+00 0.471E+00 -.151E-02 0.209E-02 0.273E-02
0.203E+03 -.758E+02 0.112E+03 -.205E+03 0.774E+02 -.113E+03 0.236E+01 -.160E+01 0.152E+01 -.545E-03 0.650E-03 0.692E-03
0.966E+02 -.862E+01 0.443E+02 -.986E+02 0.483E+01 -.440E+02 0.207E+01 0.381E+01 -.265E+00 -.197E-02 0.113E-03 0.258E-02
-.347E+02 0.817E+02 -.552E+02 0.320E+02 -.849E+02 0.549E+02 0.281E+01 0.324E+01 0.336E+00 -.556E-02 0.291E-02 0.348E-02
-.205E+02 -.471E+02 -.129E+02 0.244E+02 0.525E+02 0.127E+02 -.389E+01 -.537E+01 0.247E+00 -.812E-03 0.664E-03 0.201E-02
0.161E+03 -.153E+03 -.108E+02 -.164E+03 0.154E+03 0.109E+02 0.227E+01 -.110E+01 -.118E+00 -.107E-02 -.855E-03 0.523E-02
0.132E+03 -.211E+03 -.737E+01 -.132E+03 0.212E+03 0.697E+01 0.748E+00 -.147E+01 0.418E+00 -.393E-03 -.111E-02 0.210E-02
-.613E+01 -.539E+02 -.504E+02 0.231E+01 0.484E+02 0.501E+02 0.384E+01 0.555E+01 0.210E+00 -.214E-02 -.391E-02 -.259E-02
-.202E+03 0.536E+02 -.591E+02 0.203E+03 -.539E+02 0.596E+02 -.144E+01 0.357E+00 -.514E+00 -.138E-02 -.141E-02 -.763E-02
-.173E+03 0.991E+02 -.295E+02 0.175E+03 -.101E+03 0.297E+02 -.168E+01 0.187E+01 -.147E+00 -.630E-03 0.610E-03 -.496E-02
-.742E+02 -.913E+02 0.119E+02 0.786E+02 0.921E+02 -.173E+02 -.442E+01 -.808E+00 0.541E+01 0.179E-02 0.315E-03 -.258E-02
0.839E+02 -.194E+03 0.873E+02 -.851E+02 0.195E+03 -.877E+02 0.121E+01 -.873E+00 0.409E+00 0.135E-03 -.114E-02 -.222E-02
-.142E+02 -.181E+03 0.182E+03 0.143E+02 0.182E+03 -.183E+03 -.102E+00 -.705E+00 0.892E+00 0.154E-02 0.135E-03 0.135E-03
-.177E+03 -.740E+02 0.178E+03 0.177E+03 0.742E+02 -.178E+03 -.730E+00 -.184E+00 0.898E+00 0.222E-02 0.413E-02 0.319E-02
-.242E+03 0.456E+02 0.461E+02 0.244E+03 -.458E+02 -.465E+02 -.103E+01 0.299E+00 0.381E+00 0.313E-02 0.618E-02 0.200E-02
-.188E+03 0.597E+02 -.733E+02 0.189E+03 -.604E+02 0.741E+02 -.894E+00 0.691E+00 -.814E+00 0.170E-02 0.325E-02 0.852E-03
0.207E+03 0.293E+03 -.699E+01 -.208E+03 -.295E+03 0.684E+01 0.129E+01 0.197E+01 0.152E+00 0.112E-02 -.239E-02 -.138E-02
-.251E+02 -.533E+02 -.951E+01 0.261E+02 0.551E+02 0.948E+01 -.962E+00 -.173E+01 0.380E-02 -.268E-02 0.324E-02 0.816E-02
-.254E+02 -.290E+03 -.228E+03 0.192E+02 0.321E+03 0.256E+03 0.623E+01 -.313E+02 -.280E+02 -.625E-03 -.193E-02 -.287E-02
0.470E+03 0.400E+01 0.176E+03 -.521E+03 0.727E+01 -.199E+03 0.504E+02 -.113E+02 0.222E+02 -.280E-02 -.159E-02 -.807E-02
-.158E+03 0.436E+03 -.190E+03 0.186E+03 -.479E+03 0.213E+03 -.282E+02 0.427E+02 -.233E+02 -.139E-02 -.145E-02 0.844E-03
0.324E+03 -.296E+03 0.272E+03 -.352E+03 0.335E+03 -.300E+03 0.274E+02 -.396E+02 0.286E+02 -.144E-02 -.638E-03 -.316E-02
-.372E+03 0.190E+03 -.304E+03 0.418E+03 -.202E+03 0.334E+03 -.457E+02 0.117E+02 -.300E+02 -.132E-01 0.570E-02 0.116E-01
-.669E+02 0.606E+02 -.489E+02 0.712E+02 -.636E+02 0.518E+02 -.431E+01 0.294E+01 -.281E+01 -.735E-03 0.355E-03 0.248E-03
0.809E+02 -.413E+02 0.481E+02 -.852E+02 0.442E+02 -.509E+02 0.430E+01 -.293E+01 0.281E+01 -.217E-03 0.218E-03 0.161E-03
0.815E+02 -.548E+02 -.103E+01 -.874E+02 0.555E+02 0.474E+00 0.587E+01 -.682E+00 0.565E+00 0.208E-04 -.962E-04 0.717E-03
0.519E+02 -.902E+02 0.291E+01 -.541E+02 0.955E+02 -.353E+01 0.220E+01 -.529E+01 0.611E+00 -.139E-03 0.474E-04 0.303E-03
-.903E+02 0.267E+02 -.247E+02 0.960E+02 -.274E+02 0.254E+02 -.570E+01 0.717E+00 -.713E+00 -.343E-03 0.128E-04 -.897E-03
-.735E+02 0.598E+02 -.943E+01 0.759E+02 -.652E+02 0.104E+02 -.239E+01 0.539E+01 -.962E+00 -.306E-03 0.991E-03 -.928E-03
0.610E+02 -.697E+02 0.174E+02 -.661E+02 0.724E+02 -.171E+02 0.505E+01 -.274E+01 -.291E+00 0.523E-04 -.244E-03 -.771E-04
0.862E+01 -.673E+02 0.674E+02 -.989E+01 0.712E+02 -.714E+02 0.124E+01 -.391E+01 0.400E+01 0.290E-03 -.411E-03 0.472E-03
-.896E+02 0.309E+02 0.807E+01 0.947E+02 -.336E+02 -.811E+01 -.511E+01 0.266E+01 0.357E-01 0.112E-03 0.685E-03 0.384E-03
-.611E+02 0.400E+02 -.540E+02 0.626E+02 -.436E+02 0.582E+02 -.144E+01 0.361E+01 -.426E+01 0.123E-03 0.153E-03 0.227E-03
0.734E+02 0.103E+03 -.331E+01 -.777E+02 -.109E+03 0.351E+01 0.436E+01 0.610E+01 -.202E+00 0.179E-03 0.197E-03 -.172E-03
-.634E+02 -.219E+02 0.679E+02 0.671E+02 0.229E+02 -.721E+02 -.372E+01 -.101E+01 0.424E+01 -.468E-04 0.260E-03 0.802E-03
-----------------------------------------------------------------------------------------------
-.453E+01 0.243E+02 0.197E+02 0.142E-13 -.192E-12 -.199E-12 0.459E+01 -.243E+02 -.197E+02 -.379E-01 0.211E-01 0.216E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27596 5.52361 0.22445 -0.008962 0.020597 -0.033353
20.44776 6.44398 0.39219 -0.081165 -0.026341 0.002102
21.47091 5.73735 1.04414 0.024142 -0.016062 -0.008390
21.00668 4.32958 1.26690 0.036521 0.013305 0.047224
22.68071 6.33532 1.39356 0.003385 -0.029915 0.034078
22.80301 7.67581 1.03625 -0.069568 -0.006062 -0.051926
21.80166 8.36781 0.34612 -0.018415 -0.022020 0.028613
20.58309 7.77865 0.01182 -0.006351 0.013365 -0.023113
22.28625 9.75181 0.07809 0.063566 0.020381 0.024716
23.92789 8.61153 1.29740 0.014039 0.016827 0.032320
24.41801 11.00555 0.64937 -0.039413 -0.025457 0.017691
23.86437 12.28898 0.51246 -0.017155 0.022113 -0.006978
24.69948 13.40347 0.44849 -0.040682 0.036588 0.017728
26.08684 13.26209 0.53205 0.011519 0.022626 -0.046507
26.63683 11.99155 0.71885 0.005984 -0.031603 0.002325
25.81053 10.87051 0.76631 -0.007373 -0.002784 -0.029613
27.78706 14.60199 39.46302 -0.042029 -0.024982 0.004516
27.47741 15.54073 38.47574 -0.020703 0.031443 0.004650
28.39483 15.80503 37.45733 0.035566 -0.013723 -0.016905
29.61697 15.12683 37.41746 -0.026401 0.015827 0.020096
29.92794 14.20941 38.42410 -0.002642 0.039653 -0.048733
29.02089 13.94767 39.45445 0.019275 0.001774 0.025707
19.69981 4.29832 0.76068 0.040424 0.069030 0.008024
23.57997 9.84542 0.67645 0.003988 0.046782 -0.015612
26.85162 14.42406 0.48902 -0.011406 -0.017912 0.016850
18.17621 5.75166 39.74343 0.075204 -0.023934 0.021318
21.60536 3.39116 1.77097 -0.033458 0.074193 -0.005346
21.70412 10.63085 39.46116 0.040652 -0.037995 0.025034
24.93833 8.37566 1.94323 -0.006904 0.025057 -0.064957
23.47348 5.79445 1.91147 0.010006 -0.003470 0.023951
19.78976 8.31898 39.49289 0.012847 0.015969 -0.000558
22.78783 12.41834 0.42365 0.020325 -0.005998 0.014326
24.27761 14.40384 0.33105 0.002245 -0.041612 -0.005602
27.70996 11.86250 0.84784 0.022359 0.009703 -0.053590
26.25001 9.89007 0.92465 0.029920 -0.026772 -0.022791
26.51969 16.06147 38.52650 0.001391 -0.007368 -0.014244
28.15620 16.54935 36.69399 -0.021511 -0.041317 0.002006
30.89441 13.70348 38.41898 0.015248 -0.041137 0.000332
29.28592 13.26035 0.25648 -0.005137 -0.018176 0.028208
19.10946 3.47110 0.78826 -0.019948 -0.046012 -0.001463
30.32749 15.31999 36.61055 -0.009383 0.015419 0.047866
-----------------------------------------------------------------------------------
total drift: 0.022292 -0.004427 -0.028912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3972807397 eV
energy without entropy= -292.4089079625 energy(sigma->0) = -292.40115648
d Force = 0.6207454E-03[ 0.174E-04, 0.122E-02] d Energy = 0.6524349E-03-0.317E-04
d Force = 0.3004916E+01[ 0.303E+01, 0.298E+01] d Ewald = 0.3004918E+01-0.269E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6221867E-03 (-0.1304035E-01)
number of electron 140.0000038 magnetization
augmentation part 5.9237767 magnetization
free energy = -0.292397897511E+03 energy without entropy= -0.292409522581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1623597E-03 (-0.2467308E-03)
number of electron 140.0000038 magnetization
augmentation part 5.9238371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
1.1382
free energy = -0.292398059871E+03 energy without entropy= -0.292409684738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.6358089E-05 (-0.8797674E-05)
number of electron 140.0000038 magnetization
augmentation part 5.9238371 magnetization
free energy = -0.292398053513E+03 energy without entropy= -0.292409678768E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3658 2 -60.4500 3 -60.4494 4 -62.3652 5 -60.3354
6 -60.4477 7 -60.4621 8 -60.3456 9 -62.3615 10 -62.3445
11 -60.3783 12 -59.2537 13 -59.1492 14 -60.5360 15 -59.1985
16 -59.2493 17 -60.4222 18 -59.0182 19 -59.0513 20 -58.9550
21 -59.0651 22 -59.0851 23 -75.6145 24 -75.8369 25 -81.5602
26 -80.9614 27 -80.9578 28 -81.0257 29 -81.0116 30 -43.1891
31 -43.1926 32 -42.3775 33 -42.4204 34 -42.5737 35 -42.3857
36 -42.3424 37 -42.2787 38 -42.3059 39 -42.5109 40 -45.4607
41 -42.2331
E-fermi : -5.6989 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4113 2.00000
2 -27.3509 2.00000
3 -26.9448 2.00000
4 -26.9438 2.00000
5 -26.8775 2.00000
6 -24.7303 2.00000
7 -24.5338 2.00000
8 -22.8507 2.00000
9 -21.7848 2.00000
10 -21.4030 2.00000
11 -20.6922 2.00000
12 -20.1078 2.00000
13 -19.2820 2.00000
14 -18.9614 2.00000
15 -18.7168 2.00000
16 -18.5187 2.00000
17 -17.6479 2.00000
18 -17.6112 2.00000
19 -16.8125 2.00000
20 -16.1239 2.00000
21 -15.9472 2.00000
22 -15.3740 2.00000
23 -15.2671 2.00000
24 -15.1247 2.00000
25 -14.9701 2.00000
26 -14.4051 2.00000
27 -13.7779 2.00000
28 -13.6804 2.00000
29 -13.2728 2.00000
30 -12.8858 2.00000
31 -12.5141 2.00000
32 -12.4067 2.00000
33 -12.2099 2.00000
34 -11.9426 2.00000
35 -11.8865 2.00000
36 -11.8304 2.00000
37 -11.8132 2.00000
38 -11.5080 2.00000
39 -11.4164 2.00000
40 -11.2164 2.00000
41 -11.1661 2.00000
42 -11.0216 2.00000
43 -10.9889 2.00000
44 -10.8141 2.00000
45 -10.6859 2.00000
46 -10.5726 2.00000
47 -10.4542 2.00000
48 -10.4040 2.00000
49 -10.3509 2.00000
50 -10.1684 2.00000
51 -10.0728 2.00000
52 -9.8564 2.00000
53 -9.4840 2.00000
54 -9.1373 2.00000
55 -9.0290 2.00000
56 -8.8360 2.00000
57 -8.5512 2.00000
58 -8.0163 2.00000
59 -7.8541 2.00000
60 -7.7555 2.00000
61 -7.6126 2.00000
62 -7.4001 2.00000
63 -7.2695 2.00000
64 -7.1461 2.00000
65 -6.7702 2.00000
66 -6.7160 2.00000
67 -6.6642 2.00000
68 -6.5633 2.00000
69 -6.3389 2.00006
70 -5.8673 1.99994
71 -4.2723 -0.00000
72 -3.2515 -0.00000
73 -2.9577 -0.00000
74 -1.7136 -0.00000
75 -1.5510 -0.00000
76 -1.3874 -0.00000
77 -1.3316 -0.00000
78 -0.8019 -0.00000
79 -0.5958 -0.00000
80 -0.4473 -0.00000
81 -0.2411 0.00000
82 -0.1831 0.00000
83 -0.1610 0.00000
84 -0.1134 0.00000
85 -0.0501 0.00000
86 -0.0259 0.00000
87 0.0119 0.00000
88 0.0438 0.00000
89 0.0784 0.00000
90 0.0991 0.00000
91 0.1048 0.00000
92 0.1131 0.00000
93 0.1226 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.946 -0.004 -0.011
0.000 0.000 0.002 -4.573 -0.006 -0.004 8.952 0.009
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.009 8.963
0.011 0.014 8.946 -0.004 -0.011 -19.661 0.005 0.020
-0.000 -0.000 -0.004 8.952 0.009 0.005 -19.675 -0.013
0.009 0.011 -0.011 0.009 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
8.984 -4.277 -0.071 -0.184 -0.559 -0.012 -0.043 -0.126
-4.277 2.191 0.097 0.106 0.369 0.009 0.027 0.080
-0.071 0.097 1.594 -0.145 0.003 0.149 -0.027 -0.011
-0.184 0.106 -0.145 1.270 0.294 -0.027 0.101 0.049
-0.559 0.369 0.003 0.294 1.899 -0.011 0.049 0.197
-0.012 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.049 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10169.36473 11718.26113 228.89538 4896.40926 -3549.00508 803.57217
Hartree 11089.05215 12765.06812 3196.98461 4695.82865 -2664.42046 342.21217
E(xc) -555.06725 -556.17501 -564.17901 -0.28890 -4.10683 2.46026
Local -22757.22454-26024.96067 -5076.07746 -9624.30733 6136.66939 -1101.78171
n-local -260.85782 -259.23125 -247.29046 3.58467 6.45229 -8.21476
augment 27.59536 29.48929 27.16045 1.68250 0.58401 0.19236
Kinetic 2278.36672 2318.33807 2425.31662 26.45299 73.57952 -38.22425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3707978 -7.8104755 -7.7900040 -0.6381503 -0.2471672 0.2162272
in kB -0.1845207 -0.1955276 -0.1950151 -0.0159755 -0.0061876 0.0054130
external PRESSURE = -0.1916878 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.438E+02 0.320E+02 -.108E+03 -.402E+02 -.321E+02 -.253E+01 -.357E+01 0.166E+00 -.299E-02 0.119E-02 0.146E-02
0.120E+03 -.116E+01 0.517E+02 -.120E+03 0.213E+01 -.522E+02 0.269E+00 -.982E+00 0.447E+00 0.179E-02 0.128E-02 0.956E-03
-.421E+02 0.111E+03 -.526E+02 0.431E+02 -.111E+03 0.530E+02 -.102E+01 -.181E-01 -.432E+00 -.662E-03 0.220E-02 -.486E-02
0.413E+01 0.118E+03 -.355E+02 -.159E+01 -.114E+03 0.355E+02 -.250E+01 -.354E+01 0.160E-01 0.376E-03 -.258E-02 -.151E-02
-.140E+03 0.161E+03 -.114E+03 0.142E+03 -.163E+03 0.116E+03 -.233E+01 0.162E+01 -.155E+01 0.426E-02 -.152E-02 -.859E-02
-.501E+02 0.982E+02 -.581E+02 0.504E+02 -.992E+02 0.585E+02 -.320E+00 0.108E+01 -.434E+00 0.514E-02 -.151E-02 -.671E-02
0.115E+03 -.169E+02 0.547E+02 -.116E+03 0.167E+02 -.551E+02 0.110E+01 0.105E+00 0.469E+00 0.890E-04 0.224E-02 -.428E-02
0.203E+03 -.757E+02 0.112E+03 -.205E+03 0.773E+02 -.113E+03 0.235E+01 -.161E+01 0.152E+01 -.718E-03 -.896E-04 0.168E-02
0.966E+02 -.863E+01 0.442E+02 -.986E+02 0.485E+01 -.439E+02 0.206E+01 0.381E+01 -.263E+00 0.153E-02 -.131E-02 0.603E-03
-.346E+02 0.816E+02 -.553E+02 0.318E+02 -.848E+02 0.550E+02 0.281E+01 0.323E+01 0.333E+00 0.379E-02 -.861E-03 -.870E-02
-.207E+02 -.473E+02 -.130E+02 0.246E+02 0.527E+02 0.128E+02 -.389E+01 -.536E+01 0.250E+00 0.304E-02 0.407E-02 -.262E-02
0.161E+03 -.153E+03 -.110E+02 -.164E+03 0.154E+03 0.112E+02 0.227E+01 -.109E+01 -.123E+00 0.499E-02 -.200E-02 -.836E-02
0.132E+03 -.211E+03 -.742E+01 -.132E+03 0.212E+03 0.703E+01 0.758E+00 -.148E+01 0.420E+00 0.131E-02 -.563E-03 -.225E-02
-.608E+01 -.538E+02 -.503E+02 0.223E+01 0.483E+02 0.500E+02 0.384E+01 0.555E+01 0.211E+00 0.137E-02 0.291E-02 0.609E-02
-.202E+03 0.536E+02 -.588E+02 0.203E+03 -.539E+02 0.593E+02 -.144E+01 0.371E+00 -.512E+00 0.798E-03 0.344E-02 0.157E-01
-.173E+03 0.991E+02 -.294E+02 0.175E+03 -.101E+03 0.295E+02 -.168E+01 0.186E+01 -.140E+00 -.329E-02 0.278E-02 0.873E-02
-.742E+02 -.913E+02 0.119E+02 0.786E+02 0.921E+02 -.174E+02 -.442E+01 -.810E+00 0.541E+01 -.782E-03 0.402E-03 0.335E-02
0.839E+02 -.194E+03 0.874E+02 -.852E+02 0.195E+03 -.878E+02 0.122E+01 -.876E+00 0.416E+00 0.495E-02 0.143E-02 0.329E-02
-.141E+02 -.181E+03 0.182E+03 0.142E+02 0.182E+03 -.183E+03 -.117E+00 -.703E+00 0.894E+00 0.420E-03 -.398E-02 0.280E-02
-.177E+03 -.742E+02 0.178E+03 0.177E+03 0.744E+02 -.178E+03 -.724E+00 -.188E+00 0.891E+00 -.369E-02 -.103E-01 -.640E-02
-.242E+03 0.455E+02 0.459E+02 0.244E+03 -.457E+02 -.463E+02 -.103E+01 0.278E+00 0.394E+00 -.454E-02 -.119E-01 -.479E-02
-.188E+03 0.596E+02 -.733E+02 0.189E+03 -.603E+02 0.741E+02 -.899E+00 0.699E+00 -.818E+00 -.103E-02 -.679E-02 -.302E-02
0.207E+03 0.293E+03 -.704E+01 -.208E+03 -.295E+03 0.692E+01 0.129E+01 0.195E+01 0.130E+00 -.100E-01 -.815E-02 -.162E-02
-.249E+02 -.533E+02 -.990E+01 0.258E+02 0.550E+02 0.993E+01 -.935E+00 -.173E+01 -.263E-01 0.265E-02 -.572E-02 -.126E-01
-.255E+02 -.290E+03 -.228E+03 0.193E+02 0.321E+03 0.256E+03 0.622E+01 -.313E+02 -.280E+02 -.103E-02 0.158E-01 0.781E-02
0.470E+03 0.408E+01 0.177E+03 -.521E+03 0.717E+01 -.199E+03 0.504E+02 -.113E+02 0.223E+02 -.830E-02 0.129E-01 0.115E-01
-.158E+03 0.436E+03 -.190E+03 0.186E+03 -.479E+03 0.213E+03 -.282E+02 0.427E+02 -.233E+02 -.885E-03 -.807E-02 -.581E-02
0.324E+03 -.295E+03 0.272E+03 -.351E+03 0.335E+03 -.301E+03 0.274E+02 -.395E+02 0.286E+02 -.574E-02 0.711E-02 0.165E-01
-.372E+03 0.190E+03 -.305E+03 0.418E+03 -.202E+03 0.335E+03 -.457E+02 0.117E+02 -.300E+02 0.184E-01 -.284E-02 -.218E-01
-.668E+02 0.606E+02 -.490E+02 0.711E+02 -.635E+02 0.518E+02 -.431E+01 0.294E+01 -.282E+01 0.127E-02 -.155E-03 -.184E-02
0.809E+02 -.412E+02 0.481E+02 -.852E+02 0.442E+02 -.509E+02 0.430E+01 -.293E+01 0.282E+01 -.625E-03 0.378E-03 0.538E-03
0.816E+02 -.548E+02 -.115E+01 -.875E+02 0.555E+02 0.604E+00 0.588E+01 -.684E+00 0.559E+00 -.168E-03 0.432E-03 -.234E-02
0.519E+02 -.903E+02 0.289E+01 -.541E+02 0.955E+02 -.350E+01 0.220E+01 -.530E+01 0.611E+00 0.371E-03 0.829E-03 -.615E-03
-.903E+02 0.267E+02 -.245E+02 0.960E+02 -.274E+02 0.252E+02 -.571E+01 0.712E+00 -.701E+00 0.556E-04 0.114E-02 0.370E-02
-.735E+02 0.599E+02 -.935E+01 0.759E+02 -.653E+02 0.103E+02 -.239E+01 0.539E+01 -.958E+00 -.260E-03 0.306E-03 0.187E-02
0.610E+02 -.697E+02 0.174E+02 -.661E+02 0.724E+02 -.171E+02 0.506E+01 -.275E+01 -.292E+00 -.261E-04 0.754E-03 0.159E-02
0.867E+01 -.673E+02 0.674E+02 -.994E+01 0.712E+02 -.714E+02 0.125E+01 -.391E+01 0.401E+01 0.184E-03 0.122E-03 0.581E-03
-.896E+02 0.309E+02 0.806E+01 0.947E+02 -.336E+02 -.810E+01 -.510E+01 0.266E+01 0.352E-01 -.150E-02 -.240E-02 -.649E-04
-.611E+02 0.399E+02 -.540E+02 0.626E+02 -.436E+02 0.583E+02 -.145E+01 0.361E+01 -.426E+01 -.839E-03 -.119E-02 -.261E-03
0.733E+02 0.103E+03 -.322E+01 -.776E+02 -.109E+03 0.341E+01 0.434E+01 0.608E+01 -.194E+00 -.389E-03 0.473E-03 0.396E-04
-.634E+02 -.219E+02 0.679E+02 0.672E+02 0.229E+02 -.721E+02 -.372E+01 -.101E+01 0.423E+01 -.119E-02 -.254E-02 -.389E-03
-----------------------------------------------------------------------------------------------
-.459E+01 0.243E+02 0.197E+02 -.369E-12 -.238E-12 -.142E-12 0.460E+01 -.243E+02 -.197E+02 0.810E-02 -.122E-01 -.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27595 5.52317 0.22399 0.016530 0.026113 -0.023204
20.44720 6.44352 0.39202 -0.049986 -0.006005 0.007293
21.47072 5.73705 1.04456 0.018785 0.002726 -0.013703
21.00681 4.32950 1.26738 0.035692 0.032531 0.037595
22.68015 6.33544 1.39462 -0.002587 -0.029782 0.030981
22.80224 7.67603 1.03714 -0.046742 -0.012500 -0.037904
21.80151 8.36780 0.34666 -0.020966 -0.019315 0.025267
20.58330 7.77852 0.01171 -0.019665 -0.005111 -0.020627
22.28629 9.75167 0.07860 0.060972 0.019527 0.023828
23.92759 8.61180 1.29896 -0.012383 0.013185 0.017924
24.41758 11.00475 0.65004 -0.029623 0.011687 0.015752
23.86405 12.28866 0.51370 0.005836 0.015546 -0.003701
24.69902 13.40335 0.44878 -0.016327 0.012119 0.022968
26.08688 13.26174 0.53129 -0.009205 0.006617 -0.046348
26.63662 11.99059 0.71703 0.006466 -0.005948 -0.004330
25.81040 10.86992 0.76541 -0.015306 -0.017594 -0.030264
27.78688 14.60194 39.46264 -0.026644 -0.022350 -0.008578
27.47697 15.54062 38.47488 0.002789 0.018396 0.006826
28.39529 15.80538 37.45678 -0.002450 -0.004460 -0.005093
29.61739 15.12845 37.41776 -0.007515 0.016497 0.002286
29.92863 14.21148 38.42382 -0.001365 0.009422 -0.012141
29.02151 13.94838 39.45436 0.012539 0.019695 0.008123
19.70045 4.29874 0.76071 -0.003416 0.002986 0.010061
23.57941 9.84583 0.67784 0.004152 0.021846 -0.012672
26.85168 14.42338 0.48853 -0.012026 -0.008679 0.021628
18.17661 5.75086 39.74281 0.045912 -0.020124 0.009906
21.60548 3.39138 1.77134 -0.027127 0.056635 0.002404
21.70452 10.63016 39.46067 0.037796 -0.029756 0.021068
24.93773 8.37572 1.94461 0.003962 0.025405 -0.058420
23.47233 5.79430 1.91320 0.011613 -0.000253 0.023195
19.78994 8.31851 39.49258 0.013177 0.018905 -0.002206
22.78789 12.41798 0.42627 0.003737 -0.004037 0.012560
24.27755 14.40333 0.33174 -0.005957 -0.025913 -0.006672
27.71003 11.86231 0.84388 0.024643 0.003846 -0.051441
26.25017 9.88944 0.92309 0.028776 -0.025583 -0.023780
26.51932 16.06086 38.52555 -0.006866 -0.003400 -0.016395
28.15589 16.54890 36.69299 -0.019858 -0.038923 0.001473
30.89524 13.70537 38.41874 0.011044 -0.035505 0.000263
29.28670 13.26156 0.25650 -0.001771 -0.023417 0.031598
19.11007 3.47030 0.78732 0.003304 -0.012641 -0.001500
30.32835 15.32166 36.61129 -0.009936 0.017614 0.045979
-----------------------------------------------------------------------------------
total drift: 0.016651 0.004049 -0.027564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3980535131 eV
energy without entropy= -292.4096787681 energy(sigma->0) = -292.40192860
d Force = 0.7695837E-03[ 0.613E-03, 0.926E-03] d Energy = 0.7727735E-03-0.319E-05
d Force =-0.1040375E+00[-0.101E+00,-0.107E+00] d Ewald =-0.1040375E+00-0.283E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000773 1 .order -0.000770 -0.000926 -0.000613
(g-gl).g = 0.388E-02 g.g = 0.516E-02 gl.gl = 0.752E-02
g(Force) = 0.516E-02 g(Stress)= 0.000E+00 ortho = 0.690E-04
gamma = 0.51546
trial = 0.17829
opt step = 0.52774 (harmonic = 0.52774) maximal distance =0.00775762
next E = -292.398651 (d E = -0.00137)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2803310E-04 (-0.4966363E-01)
number of electron 140.0000038 magnetization
augmentation part 5.9246958 magnetization
free energy = -0.292398087904E+03 energy without entropy= -0.292409709789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5606390E-03 (-0.9054200E-03)
number of electron 140.0000038 magnetization
augmentation part 5.9248265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
1.1768
free energy = -0.292398648543E+03 energy without entropy= -0.292410269742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.2434365E-04 (-0.3469366E-04)
number of electron 140.0000038 magnetization
augmentation part 5.9248186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
0.9674 2.1320
free energy = -0.292398624200E+03 energy without entropy= -0.292410245808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6375988E-04 (-0.1371926E-04)
number of electron 140.0000038 magnetization
augmentation part 5.9248938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
2.3052 0.9903 0.9903
free energy = -0.292398687960E+03 energy without entropy= -0.292410309962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.4280062E-05 (-0.1759262E-05)
number of electron 140.0000038 magnetization
augmentation part 5.9248938 magnetization
free energy = -0.292398692240E+03 energy without entropy= -0.292410313981E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3649 2 -60.4470 3 -60.4457 4 -62.3629 5 -60.3328
6 -60.4458 7 -60.4598 8 -60.3438 9 -62.3604 10 -62.3447
11 -60.3769 12 -59.2517 13 -59.1474 14 -60.5363 15 -59.1973
16 -59.2493 17 -60.4246 18 -59.0194 19 -59.0515 20 -58.9541
21 -59.0655 22 -59.0865 23 -75.6141 24 -75.8382 25 -81.5663
26 -80.9637 27 -80.9597 28 -81.0229 29 -81.0171 30 -43.1877
31 -43.1906 32 -42.3835 33 -42.4284 34 -42.5737 35 -42.3840
36 -42.3480 37 -42.2784 38 -42.3024 39 -42.5162 40 -45.4391
41 -42.2330
E-fermi : -5.6964 XC(G=0): -0.1220 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4151 2.00000
2 -27.3593 2.00000
3 -26.9513 2.00000
4 -26.9493 2.00000
5 -26.8871 2.00000
6 -24.7352 2.00000
7 -24.5398 2.00000
8 -22.8478 2.00000
9 -21.7798 2.00000
10 -21.4023 2.00000
11 -20.6900 2.00000
12 -20.1038 2.00000
13 -19.2817 2.00000
14 -18.9606 2.00000
15 -18.7133 2.00000
16 -18.5213 2.00000
17 -17.6500 2.00000
18 -17.6080 2.00000
19 -16.8169 2.00000
20 -16.1263 2.00000
21 -15.9487 2.00000
22 -15.3761 2.00000
23 -15.2599 2.00000
24 -15.1268 2.00000
25 -14.9698 2.00000
26 -14.4019 2.00000
27 -13.7790 2.00000
28 -13.6805 2.00000
29 -13.2704 2.00000
30 -12.8843 2.00000
31 -12.5160 2.00000
32 -12.4102 2.00000
33 -12.2143 2.00000
34 -11.9417 2.00000
35 -11.8831 2.00000
36 -11.8314 2.00000
37 -11.8071 2.00000
38 -11.5083 2.00000
39 -11.4183 2.00000
40 -11.2151 2.00000
41 -11.1674 2.00000
42 -11.0232 2.00000
43 -10.9896 2.00000
44 -10.8162 2.00000
45 -10.6877 2.00000
46 -10.5727 2.00000
47 -10.4568 2.00000
48 -10.4040 2.00000
49 -10.3560 2.00000
50 -10.1696 2.00000
51 -10.0722 2.00000
52 -9.8556 2.00000
53 -9.4835 2.00000
54 -9.1382 2.00000
55 -9.0281 2.00000
56 -8.8385 2.00000
57 -8.5529 2.00000
58 -8.0173 2.00000
59 -7.8558 2.00000
60 -7.7527 2.00000
61 -7.6109 2.00000
62 -7.4008 2.00000
63 -7.2711 2.00000
64 -7.1457 2.00000
65 -6.7712 2.00000
66 -6.7152 2.00000
67 -6.6654 2.00000
68 -6.5604 2.00000
69 -6.3408 2.00005
70 -5.8647 1.99995
71 -4.2706 -0.00000
72 -3.2494 -0.00000
73 -2.9557 -0.00000
74 -1.7130 -0.00000
75 -1.5528 -0.00000
76 -1.3904 -0.00000
77 -1.3298 -0.00000
78 -0.8027 -0.00000
79 -0.5957 -0.00000
80 -0.4496 -0.00000
81 -0.2414 0.00000
82 -0.1778 0.00000
83 -0.1564 0.00000
84 -0.1113 0.00000
85 -0.0522 0.00000
86 -0.0294 0.00000
87 0.0123 0.00000
88 0.0443 0.00000
89 0.0790 0.00000
90 0.0988 0.00000
91 0.1052 0.00000
92 0.1131 0.00000
93 0.1229 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.011
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.011 0.010 8.963
0.011 0.014 8.945 -0.004 -0.011 -19.660 0.005 0.020
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.675 -0.013
0.009 0.011 -0.011 0.010 8.963 0.020 -0.013 -19.687
total augmentation occupancy for first ion, spin component: 1
9.009 -4.292 -0.071 -0.185 -0.561 -0.012 -0.043 -0.126
-4.292 2.199 0.096 0.107 0.370 0.009 0.027 0.080
-0.071 0.096 1.596 -0.146 0.003 0.149 -0.027 -0.011
-0.185 0.107 -0.146 1.272 0.295 -0.027 0.101 0.050
-0.561 0.370 0.003 0.295 1.901 -0.011 0.049 0.197
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-0.043 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10167.93658 11716.32447 232.44850 4899.08421 -3550.50713 804.77743
Hartree 11087.56331 12763.98902 3199.68678 4697.63267 -2665.57663 342.84790
E(xc) -555.08279 -556.19544 -564.19039 -0.28424 -4.10770 2.46157
Local -22754.20325-26022.05593 -5082.24869 -9628.73183 6139.27278 -1103.49342
n-local -260.88986 -259.25672 -247.32472 3.59098 6.45322 -8.22408
augment 27.59642 29.49505 27.16269 1.68202 0.58698 0.18993
Kinetic 2278.42233 2318.57831 2425.28349 26.34156 73.59266 -38.22435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2573836 -7.7213769 -7.7824837 -0.6846299 -0.2858258 0.3349831
in kB -0.1816815 -0.1932971 -0.1948269 -0.0171390 -0.0071554 0.0083860
external PRESSURE = -0.1899352 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.438E+02 0.321E+02 -.108E+03 -.402E+02 -.323E+02 -.251E+01 -.356E+01 0.174E+00 0.115E-04 -.898E-03 -.113E-02
0.120E+03 -.138E+01 0.518E+02 -.120E+03 0.238E+01 -.523E+02 0.305E+00 -.962E+00 0.451E+00 -.252E-02 -.197E-02 0.186E-03
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0.419E+01 0.118E+03 -.356E+02 -.166E+01 -.114E+03 0.357E+02 -.250E+01 -.353E+01 0.702E-02 -.948E-03 0.511E-04 0.469E-03
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0.966E+02 -.867E+01 0.441E+02 -.986E+02 0.488E+01 -.438E+02 0.206E+01 0.381E+01 -.261E+00 -.697E-03 0.142E-02 0.243E-02
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-.742E+02 -.913E+02 0.121E+02 0.786E+02 0.921E+02 -.176E+02 -.442E+01 -.817E+00 0.540E+01 0.710E-03 0.383E-03 -.159E-02
0.841E+02 -.194E+03 0.876E+02 -.852E+02 0.195E+03 -.880E+02 0.124E+01 -.885E+00 0.428E+00 -.812E-03 -.180E-03 -.171E-02
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0.470E+03 0.429E+01 0.177E+03 -.521E+03 0.698E+01 -.199E+03 0.505E+02 -.113E+02 0.223E+02 0.381E-02 -.254E-02 -.445E-02
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0.324E+03 -.295E+03 0.273E+03 -.351E+03 0.335E+03 -.301E+03 0.274E+02 -.395E+02 0.287E+02 0.631E-03 -.747E-03 -.152E-02
-.372E+03 0.190E+03 -.305E+03 0.418E+03 -.202E+03 0.335E+03 -.457E+02 0.118E+02 -.300E+02 -.662E-02 0.286E-02 0.923E-02
-.668E+02 0.606E+02 -.491E+02 0.711E+02 -.635E+02 0.520E+02 -.430E+01 0.294E+01 -.282E+01 -.367E-03 -.160E-04 0.566E-03
0.809E+02 -.412E+02 0.482E+02 -.852E+02 0.442E+02 -.510E+02 0.431E+01 -.292E+01 0.282E+01 -.380E-03 0.296E-04 0.128E-03
0.817E+02 -.548E+02 -.140E+01 -.876E+02 0.555E+02 0.858E+00 0.589E+01 -.687E+00 0.545E+00 0.110E-04 0.114E-03 0.694E-03
0.519E+02 -.903E+02 0.283E+01 -.542E+02 0.956E+02 -.345E+01 0.221E+01 -.532E+01 0.609E+00 0.186E-05 0.186E-03 0.232E-03
-.903E+02 0.267E+02 -.241E+02 0.961E+02 -.274E+02 0.248E+02 -.571E+01 0.702E+00 -.677E+00 0.130E-03 0.342E-04 -.846E-03
-.735E+02 0.599E+02 -.918E+01 0.759E+02 -.653E+02 0.101E+02 -.239E+01 0.539E+01 -.950E+00 0.568E-04 0.311E-03 -.580E-03
0.611E+02 -.696E+02 0.174E+02 -.662E+02 0.724E+02 -.171E+02 0.507E+01 -.275E+01 -.292E+00 -.276E-04 -.114E-03 -.516E-04
0.877E+01 -.672E+02 0.675E+02 -.100E+02 0.711E+02 -.715E+02 0.126E+01 -.390E+01 0.401E+01 0.238E-03 -.313E-03 0.307E-03
-.896E+02 0.309E+02 0.804E+01 0.947E+02 -.336E+02 -.808E+01 -.510E+01 0.266E+01 0.341E-01 0.258E-03 0.562E-03 0.213E-03
-.611E+02 0.399E+02 -.540E+02 0.626E+02 -.435E+02 0.583E+02 -.145E+01 0.361E+01 -.427E+01 0.155E-03 0.152E-03 0.240E-03
0.731E+02 0.103E+03 -.304E+01 -.773E+02 -.109E+03 0.322E+01 0.430E+01 0.605E+01 -.178E+00 0.120E-04 -.855E-04 -.134E-03
-.635E+02 -.220E+02 0.678E+02 0.672E+02 0.230E+02 -.720E+02 -.373E+01 -.101E+01 0.423E+01 -.122E-03 0.261E-03 0.685E-03
-----------------------------------------------------------------------------------------------
-.460E+01 0.242E+02 0.196E+02 -.853E-13 -.195E-12 -.185E-12 0.464E+01 -.242E+02 -.196E+02 -.182E-01 0.248E-01 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27593 5.52231 0.22308 0.066322 0.034538 -0.005005
20.44609 6.44262 0.39168 0.014489 0.036262 0.017000
21.47035 5.73646 1.04539 0.006535 0.041110 -0.024916
21.00707 4.32934 1.26832 0.030872 0.074668 0.017463
22.67906 6.33568 1.39672 -0.015046 -0.029712 0.025102
22.80073 7.67647 1.03887 -0.000029 -0.026323 -0.011418
21.80123 8.36778 0.34773 -0.026517 -0.012980 0.018410
20.58373 7.77829 0.01150 -0.044858 -0.042030 -0.015419
22.28635 9.75138 0.07960 0.052814 0.018735 0.020945
23.92701 8.61231 1.30201 -0.070890 0.006396 -0.009338
24.41674 11.00318 0.65136 -0.008028 0.087378 0.011544
23.86341 12.28804 0.51612 0.051072 0.002223 -0.002139
24.69813 13.40311 0.44936 0.031058 -0.036370 0.032813
26.08694 13.26105 0.52980 -0.051014 -0.023307 -0.045047
26.63623 11.98870 0.71348 0.009490 0.051438 -0.011117
25.81015 10.86878 0.76364 -0.032011 -0.043411 -0.029234
27.78653 14.60185 39.46189 0.003491 -0.015418 -0.033883
27.47612 15.54039 38.47318 0.049922 -0.006707 0.011464
28.39617 15.80607 37.45569 -0.080132 0.014361 0.021649
29.61821 15.13164 37.41835 0.027454 0.015177 -0.036006
29.92998 14.21554 38.42328 0.001806 -0.049700 0.057850
29.02271 13.94978 39.45418 -0.000023 0.055974 -0.028096
19.70171 4.29955 0.76078 -0.089039 -0.125655 0.013402
23.57829 9.84661 0.68058 0.001949 -0.027691 -0.002909
26.85181 14.42203 0.48757 -0.011719 -0.001230 0.018297
18.17739 5.74929 39.74158 -0.009760 -0.015547 -0.013395
21.60571 3.39179 1.77204 -0.009619 0.017077 0.022577
21.70530 10.62880 39.45971 0.037195 -0.021479 0.019193
24.93657 8.37584 1.94733 0.032601 0.023801 -0.036796
23.47008 5.79399 1.91658 0.014888 0.005893 0.021055
19.79030 8.31758 39.49197 0.013438 0.025109 -0.005294
22.78802 12.41729 0.43140 -0.030965 0.000581 0.008144
24.27742 14.40232 0.33309 -0.023009 0.005973 -0.009184
27.71016 11.86194 0.83613 0.028254 -0.007067 -0.046115
26.25049 9.88822 0.92003 0.026761 -0.024409 -0.024619
26.51859 16.05964 38.52369 -0.024191 0.005926 -0.020501
28.15528 16.54800 36.69104 -0.017640 -0.032077 -0.001475
30.89687 13.70907 38.41828 0.001728 -0.024772 -0.000577
29.28823 13.26392 0.25655 0.003968 -0.032832 0.036848
19.11124 3.46873 0.78546 0.049527 0.054252 -0.002080
30.33003 15.32495 36.61273 -0.011145 0.021845 0.040806
-----------------------------------------------------------------------------------
total drift: 0.023272 -0.000959 -0.025087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3986922396 eV
energy without entropy= -292.4103139808 energy(sigma->0) = -292.40256615
d Force = 0.5834012E-03[-0.350E-04, 0.120E-02] d Energy = 0.6387265E-03-0.553E-04
d Force =-0.1883005E+00[-0.178E+00,-0.199E+00] d Ewald =-0.1883002E+00-0.319E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6482170E-03 (-0.1321149E-01)
number of electron 140.0000038 magnetization
augmentation part 5.9251002 magnetization
free energy = -0.292399336177E+03 energy without entropy= -0.292410958405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1569383E-03 (-0.2444122E-03)
number of electron 140.0000038 magnetization
augmentation part 5.9248539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
free energy = -0.292399493115E+03 energy without entropy= -0.292411114907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.6708867E-05 (-0.8364299E-05)
number of electron 140.0000038 magnetization
augmentation part 5.9248539 magnetization
free energy = -0.292399486406E+03 energy without entropy= -0.292411108489E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3643 2 -60.4480 3 -60.4464 4 -62.3628 5 -60.3339
6 -60.4469 7 -60.4602 8 -60.3445 9 -62.3599 10 -62.3454
11 -60.3768 12 -59.2518 13 -59.1473 14 -60.5360 15 -59.1972
16 -59.2508 17 -60.4250 18 -59.0202 19 -59.0515 20 -58.9541
21 -59.0654 22 -59.0870 23 -75.6098 24 -75.8404 25 -81.5658
26 -80.9629 27 -80.9599 28 -81.0235 29 -81.0168 30 -43.1886
31 -43.1916 32 -42.3838 33 -42.4293 34 -42.5723 35 -42.3851
36 -42.3470 37 -42.2819 38 -42.3008 39 -42.5106 40 -45.4435
41 -42.2393
E-fermi : -5.6973 XC(G=0): -0.1219 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4165 2.00000
2 -27.3589 2.00000
3 -26.9505 2.00000
4 -26.9496 2.00000
5 -26.8875 2.00000
6 -24.7383 2.00000
7 -24.5366 2.00000
8 -22.8486 2.00000
9 -21.7804 2.00000
10 -21.4029 2.00000
11 -20.6913 2.00000
12 -20.1046 2.00000
13 -19.2829 2.00000
14 -18.9603 2.00000
15 -18.7132 2.00000
16 -18.5226 2.00000
17 -17.6500 2.00000
18 -17.6095 2.00000
19 -16.8160 2.00000
20 -16.1276 2.00000
21 -15.9480 2.00000
22 -15.3759 2.00000
23 -15.2598 2.00000
24 -15.1272 2.00000
25 -14.9712 2.00000
26 -14.4018 2.00000
27 -13.7799 2.00000
28 -13.6805 2.00000
29 -13.2722 2.00000
30 -12.8850 2.00000
31 -12.5173 2.00000
32 -12.4117 2.00000
33 -12.2139 2.00000
34 -11.9416 2.00000
35 -11.8839 2.00000
36 -11.8313 2.00000
37 -11.8080 2.00000
38 -11.5082 2.00000
39 -11.4187 2.00000
40 -11.2151 2.00000
41 -11.1678 2.00000
42 -11.0227 2.00000
43 -10.9902 2.00000
44 -10.8160 2.00000
45 -10.6878 2.00000
46 -10.5721 2.00000
47 -10.4572 2.00000
48 -10.4038 2.00000
49 -10.3563 2.00000
50 -10.1686 2.00000
51 -10.0728 2.00000
52 -9.8563 2.00000
53 -9.4841 2.00000
54 -9.1384 2.00000
55 -9.0293 2.00000
56 -8.8399 2.00000
57 -8.5520 2.00000
58 -8.0176 2.00000
59 -7.8554 2.00000
60 -7.7531 2.00000
61 -7.6100 2.00000
62 -7.4012 2.00000
63 -7.2715 2.00000
64 -7.1453 2.00000
65 -6.7709 2.00000
66 -6.7147 2.00000
67 -6.6653 2.00000
68 -6.5609 2.00000
69 -6.3413 2.00005
70 -5.8657 1.99995
71 -4.2709 -0.00000
72 -3.2502 -0.00000
73 -2.9555 -0.00000
74 -1.7128 -0.00000
75 -1.5532 -0.00000
76 -1.3908 -0.00000
77 -1.3308 -0.00000
78 -0.8022 -0.00000
79 -0.5956 -0.00000
80 -0.4483 -0.00000
81 -0.2417 0.00000
82 -0.1777 0.00000
83 -0.1561 0.00000
84 -0.1105 0.00000
85 -0.0523 0.00000
86 -0.0308 0.00000
87 0.0125 0.00000
88 0.0443 0.00000
89 0.0789 0.00000
90 0.0993 0.00000
91 0.1053 0.00000
92 0.1133 0.00000
93 0.1230 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.918 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.918 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.004 -0.010 -19.660 0.005 0.020
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.009 0.011 -0.010 0.010 8.963 0.020 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.008 -4.291 -0.070 -0.185 -0.561 -0.012 -0.043 -0.126
-4.291 2.198 0.096 0.107 0.370 0.009 0.027 0.080
-0.070 0.096 1.596 -0.145 0.004 0.149 -0.027 -0.011
-0.185 0.107 -0.145 1.272 0.295 -0.027 0.101 0.050
-0.561 0.370 0.004 0.295 1.902 -0.011 0.049 0.197
-0.012 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.101 0.049 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10167.14747 11715.54556 234.14264 4901.03469 -3551.09066 804.88316
Hartree 11086.81327 12763.51322 3200.97469 4698.87386 -2666.13047 343.02768
E(xc) -555.08721 -556.20221 -564.19259 -0.28108 -4.10768 2.46105
Local -22752.64887-26020.83133 -5085.19983 -9631.82435 6140.42433 -1103.80945
n-local -260.89904 -259.26739 -247.33720 3.59245 6.45570 -8.22591
augment 27.59439 29.49577 27.16191 1.67982 0.58594 0.19003
Kinetic 2278.43689 2318.67182 2425.27804 26.23143 73.56831 -38.19107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2432378 -7.6747075 -7.7725049 -0.6931911 -0.2945281 0.3354929
in kB -0.1813274 -0.1921288 -0.1945770 -0.0173534 -0.0073732 0.0083987
external PRESSURE = -0.1893444 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.322E+02 -.108E+03 -.403E+02 -.324E+02 -.251E+01 -.356E+01 0.179E+00 0.741E-03 0.226E-02 0.274E-02
0.120E+03 -.143E+01 0.518E+02 -.120E+03 0.243E+01 -.523E+02 0.316E+00 -.965E+00 0.447E+00 0.311E-02 0.155E-02 0.107E-02
-.421E+02 0.110E+03 -.523E+02 0.431E+02 -.110E+03 0.527E+02 -.103E+01 -.708E-02 -.422E+00 -.144E-03 0.291E-02 -.467E-02
0.426E+01 0.118E+03 -.357E+02 -.175E+01 -.114E+03 0.357E+02 -.250E+01 -.354E+01 0.492E-02 0.693E-03 -.253E-03 -.280E-02
-.140E+03 0.161E+03 -.115E+03 0.142E+03 -.163E+03 0.116E+03 -.234E+01 0.161E+01 -.156E+01 0.577E-02 -.675E-03 -.811E-02
-.501E+02 0.981E+02 -.584E+02 0.505E+02 -.992E+02 0.589E+02 -.292E+00 0.107E+01 -.412E+00 0.579E-02 -.584E-03 -.590E-02
0.115E+03 -.170E+02 0.546E+02 -.116E+03 0.169E+02 -.551E+02 0.111E+01 0.929E-01 0.464E+00 0.451E-03 0.434E-02 -.496E-02
0.203E+03 -.756E+02 0.112E+03 -.205E+03 0.771E+02 -.113E+03 0.233E+01 -.161E+01 0.153E+01 0.483E-03 0.240E-02 0.143E-02
0.966E+02 -.864E+01 0.440E+02 -.986E+02 0.484E+01 -.437E+02 0.206E+01 0.380E+01 -.261E+00 0.155E-02 -.585E-03 0.777E-03
-.342E+02 0.815E+02 -.559E+02 0.313E+02 -.847E+02 0.556E+02 0.281E+01 0.322E+01 0.332E+00 0.225E-02 -.826E-03 -.796E-02
-.212E+02 -.477E+02 -.133E+02 0.251E+02 0.531E+02 0.130E+02 -.388E+01 -.533E+01 0.256E+00 -.166E-02 0.214E-02 -.315E-02
0.161E+03 -.153E+03 -.117E+02 -.163E+03 0.155E+03 0.118E+02 0.226E+01 -.109E+01 -.127E+00 -.525E-03 0.319E-03 -.896E-02
0.131E+03 -.211E+03 -.766E+01 -.132E+03 0.212E+03 0.727E+01 0.779E+00 -.150E+01 0.418E+00 -.167E-02 0.222E-02 -.343E-02
-.599E+01 -.536E+02 -.498E+02 0.211E+01 0.480E+02 0.495E+02 0.384E+01 0.556E+01 0.220E+00 0.596E-03 0.545E-02 0.562E-02
-.202E+03 0.537E+02 -.578E+02 0.203E+03 -.541E+02 0.583E+02 -.144E+01 0.400E+00 -.521E+00 -.567E-03 0.270E-02 0.161E-01
-.173E+03 0.992E+02 -.288E+02 0.175E+03 -.101E+03 0.288E+02 -.167E+01 0.185E+01 -.122E+00 -.273E-02 0.502E-02 0.917E-02
-.740E+02 -.912E+02 0.122E+02 0.785E+02 0.920E+02 -.176E+02 -.441E+01 -.813E+00 0.541E+01 -.277E-02 0.474E-03 0.374E-02
0.841E+02 -.194E+03 0.876E+02 -.853E+02 0.194E+03 -.880E+02 0.123E+01 -.884E+00 0.430E+00 0.138E-02 0.199E-02 0.369E-02
-.137E+02 -.181E+03 0.182E+03 0.138E+02 0.182E+03 -.183E+03 -.144E+00 -.703E+00 0.902E+00 0.888E-03 -.396E-02 0.259E-02
-.177E+03 -.747E+02 0.177E+03 0.177E+03 0.749E+02 -.178E+03 -.713E+00 -.201E+00 0.890E+00 -.770E-02 -.109E-01 -.305E-02
-.243E+03 0.451E+02 0.454E+02 0.244E+03 -.454E+02 -.457E+02 -.103E+01 0.243E+00 0.419E+00 -.478E-02 -.108E-01 -.614E-02
-.188E+03 0.595E+02 -.733E+02 0.189E+03 -.601E+02 0.741E+02 -.908E+00 0.709E+00 -.819E+00 -.203E-02 -.888E-02 -.537E-03
0.207E+03 0.293E+03 -.723E+01 -.208E+03 -.295E+03 0.719E+01 0.129E+01 0.190E+01 0.558E-01 0.247E-02 0.681E-02 -.220E-02
-.243E+02 -.533E+02 -.111E+02 0.252E+02 0.550E+02 0.112E+02 -.888E+00 -.173E+01 -.107E+00 0.290E-02 0.961E-03 -.117E-01
-.257E+02 -.290E+03 -.228E+03 0.195E+02 0.321E+03 0.256E+03 0.616E+01 -.313E+02 -.281E+02 -.251E-02 0.135E-01 0.758E-03
0.470E+03 0.443E+01 0.177E+03 -.521E+03 0.678E+01 -.199E+03 0.505E+02 -.112E+02 0.223E+02 -.356E-02 0.177E-01 0.131E-01
-.158E+03 0.437E+03 -.190E+03 0.186E+03 -.479E+03 0.214E+03 -.283E+02 0.427E+02 -.233E+02 0.454E-02 -.839E-02 -.702E-02
0.324E+03 -.295E+03 0.273E+03 -.351E+03 0.335E+03 -.302E+03 0.274E+02 -.395E+02 0.288E+02 -.665E-02 0.970E-02 0.156E-01
-.372E+03 0.190E+03 -.305E+03 0.418E+03 -.202E+03 0.335E+03 -.457E+02 0.118E+02 -.300E+02 0.552E-02 -.340E-02 -.207E-01
-.667E+02 0.605E+02 -.492E+02 0.710E+02 -.635E+02 0.520E+02 -.429E+01 0.294E+01 -.283E+01 0.139E-02 -.535E-04 -.182E-02
0.809E+02 -.412E+02 0.482E+02 -.852E+02 0.442E+02 -.510E+02 0.431E+01 -.292E+01 0.282E+01 -.296E-03 0.729E-03 0.598E-03
0.817E+02 -.548E+02 -.152E+01 -.876E+02 0.555E+02 0.997E+00 0.589E+01 -.687E+00 0.538E+00 0.546E-03 0.295E-03 -.226E-02
0.519E+02 -.903E+02 0.282E+01 -.542E+02 0.957E+02 -.343E+01 0.221E+01 -.532E+01 0.610E+00 0.447E-03 0.160E-03 -.713E-03
-.903E+02 0.267E+02 -.239E+02 0.961E+02 -.274E+02 0.245E+02 -.571E+01 0.698E+00 -.664E+00 -.761E-05 0.104E-02 0.373E-02
-.735E+02 0.599E+02 -.909E+01 0.759E+02 -.653E+02 0.100E+02 -.240E+01 0.538E+01 -.947E+00 -.443E-04 0.626E-03 0.193E-02
0.611E+02 -.696E+02 0.174E+02 -.662E+02 0.723E+02 -.172E+02 0.507E+01 -.274E+01 -.291E+00 0.419E-03 0.319E-03 0.144E-02
0.881E+01 -.671E+02 0.675E+02 -.101E+02 0.710E+02 -.716E+02 0.126E+01 -.390E+01 0.402E+01 0.255E-03 0.189E-03 0.619E-03
-.895E+02 0.309E+02 0.805E+01 0.946E+02 -.336E+02 -.809E+01 -.509E+01 0.266E+01 0.363E-01 -.145E-02 -.221E-02 -.204E-03
-.611E+02 0.398E+02 -.540E+02 0.626E+02 -.435E+02 0.583E+02 -.145E+01 0.360E+01 -.426E+01 -.104E-02 -.766E-03 -.943E-03
0.731E+02 0.103E+03 -.295E+01 -.773E+02 -.109E+03 0.312E+01 0.431E+01 0.607E+01 -.171E+00 -.561E-03 -.168E-03 0.688E-04
-.636E+02 -.220E+02 0.678E+02 0.673E+02 0.230E+02 -.720E+02 -.374E+01 -.101E+01 0.423E+01 -.693E-03 -.242E-02 -.121E-02
-----------------------------------------------------------------------------------------------
-.462E+01 0.241E+02 0.196E+02 0.114E-12 -.497E-13 0.142E-13 0.464E+01 -.242E+02 -.196E+02 0.790E-03 0.310E-01 -.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27635 5.52211 0.22258 0.050612 0.014309 0.000502
20.44562 6.44240 0.39162 0.035989 0.039129 0.018503
21.47020 5.73642 1.04564 -0.000567 0.045467 -0.022285
21.00741 4.32975 1.26891 0.007631 0.059209 0.007664
22.67840 6.33560 1.39795 -0.012849 -0.020892 0.020923
22.79997 7.67651 1.03968 0.013934 -0.030371 0.003402
21.80091 8.36769 0.34839 -0.026713 -0.011262 0.013064
20.58365 7.77789 0.01130 -0.041748 -0.037993 -0.011247
22.28673 9.75135 0.08025 0.039609 0.001170 0.021292
23.92624 8.61262 1.30350 -0.061032 -0.002123 -0.007553
24.41627 11.00296 0.65211 0.008754 0.080930 0.011338
23.86343 12.28774 0.51734 0.037134 0.005406 0.000233
24.69788 13.40275 0.44987 0.034246 -0.034477 0.030117
26.08664 13.26054 0.52874 -0.045235 -0.028179 -0.039632
26.63609 11.98807 0.71160 0.003501 0.043376 -0.017242
25.80982 10.86791 0.76255 -0.018859 -0.030046 -0.028513
27.78637 14.60170 39.46129 0.010093 -0.011128 -0.034129
27.47601 15.54024 38.47239 0.037362 -0.008922 0.018745
28.39610 15.80652 37.45529 -0.073574 0.009944 0.019685
29.61880 15.13336 37.41841 0.017930 0.007252 -0.018582
29.93068 14.21728 38.42338 0.007183 -0.050247 0.053587
29.02332 13.95085 39.45391 -0.003580 0.043947 -0.012038
19.70177 4.29914 0.76090 -0.060856 -0.091081 0.012055
23.57774 9.84683 0.68196 0.003360 -0.034558 -0.000226
26.85180 14.42134 0.48720 -0.009621 0.004409 0.012663
18.17773 5.74839 39.74087 -0.008705 -0.010077 -0.014898
21.60577 3.39212 1.77255 -0.002950 0.015451 0.025986
21.70593 10.62797 39.45935 0.030604 -0.003665 0.009494
24.93619 8.37606 1.94847 0.018931 0.025903 -0.041150
23.46903 5.79388 1.91844 0.014367 0.007449 0.020033
19.79056 8.31727 39.49162 0.009799 0.026680 -0.008357
22.78788 12.41695 0.43407 -0.030304 0.001406 0.007511
24.27721 14.40185 0.33372 -0.025232 0.009367 -0.008046
27.71041 11.86171 0.83189 0.025159 -0.010146 -0.044343
26.25082 9.88743 0.91832 0.021633 -0.022451 -0.026171
26.51807 16.05906 38.52260 -0.020635 0.002777 -0.021581
28.15485 16.54734 36.69004 -0.020252 -0.024869 -0.004553
30.89770 13.71079 38.41804 -0.001027 -0.021402 0.001805
29.28903 13.26491 0.25681 0.001339 -0.024203 0.025288
19.11216 3.46828 0.78451 0.036997 0.038101 -0.000438
30.33081 15.32676 36.61373 -0.002429 0.026412 0.027095
-----------------------------------------------------------------------------------
total drift: 0.024216 0.013416 -0.022258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.3994864060 eV
energy without entropy= -292.4111084895 energy(sigma->0) = -292.40336043
d Force = 0.7895317E-03[ 0.713E-03, 0.866E-03] d Energy = 0.7941664E-03-0.463E-05
d Force =-0.1260620E+00[-0.123E+00,-0.129E+00] d Ewald =-0.1260621E+00 0.139E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000794 1 .order -0.000790 -0.000866 -0.000713
(g-gl).g = 0.675E-02 g.g = 0.651E-02 gl.gl = 0.516E-02
g(Force) = 0.651E-02 g(Stress)= 0.000E+00 ortho =-0.100E-03
gamma = 1.30762
trial = 0.13584
opt step = 0.54338 (harmonic = 0.76573) maximal distance =0.01065808
next E = -292.401134 (d E = -0.00244)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.3115137E-04 (-0.1180379E+00)
number of electron 140.0000035 magnetization
augmentation part 5.9258552 magnetization
free energy = -0.292399524266E+03 energy without entropy= -0.292411148672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1310697E-02 (-0.2132168E-02)
number of electron 140.0000035 magnetization
augmentation part 5.9251717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
1.1833
free energy = -0.292400834963E+03 energy without entropy= -0.292412457727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6915071E-04 (-0.7634941E-04)
number of electron 140.0000035 magnetization
augmentation part 5.9255388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
0.9733 2.1329
free energy = -0.292400765812E+03 energy without entropy= -0.292412389289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.1334295E-03 (-0.3521724E-04)
number of electron 140.0000035 magnetization
augmentation part 5.9256216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
2.2799 0.9781 0.9781
free energy = -0.292400899242E+03 energy without entropy= -0.292412523446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4382925E-05 (-0.5017054E-05)
number of electron 140.0000035 magnetization
augmentation part 5.9256216 magnetization
free energy = -0.292400903625E+03 energy without entropy= -0.292412527405E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3586 2 -60.4499 3 -60.4466 4 -62.3566 5 -60.3347
6 -60.4484 7 -60.4600 8 -60.3457 9 -62.3608 10 -62.3474
11 -60.3787 12 -59.2540 13 -59.1486 14 -60.5369 15 -59.1987
16 -59.2549 17 -60.4277 18 -59.0234 19 -59.0517 20 -58.9533
21 -59.0666 22 -59.0912 23 -75.5953 24 -75.8480 25 -81.5690
26 -80.9562 27 -80.9582 28 -81.0225 29 -81.0166 30 -43.1908
31 -43.1948 32 -42.3864 33 -42.4353 34 -42.5710 35 -42.3852
36 -42.3440 37 -42.2874 38 -42.2985 39 -42.5005 40 -45.4502
41 -42.2538
E-fermi : -5.7020 XC(G=0): -0.1230 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4209 2.00000
2 -27.3546 2.00000
3 -26.9504 2.00000
4 -26.9501 2.00000
5 -26.8852 2.00000
6 -24.7488 2.00000
7 -24.5240 2.00000
8 -22.8503 2.00000
9 -21.7832 2.00000
10 -21.4055 2.00000
11 -20.6949 2.00000
12 -20.1064 2.00000
13 -19.2873 2.00000
14 -18.9610 2.00000
15 -18.7141 2.00000
16 -18.5268 2.00000
17 -17.6489 2.00000
18 -17.6137 2.00000
19 -16.8129 2.00000
20 -16.1320 2.00000
21 -15.9460 2.00000
22 -15.3759 2.00000
23 -15.2585 2.00000
24 -15.1288 2.00000
25 -14.9756 2.00000
26 -14.4024 2.00000
27 -13.7819 2.00000
28 -13.6813 2.00000
29 -13.2774 2.00000
30 -12.8862 2.00000
31 -12.5218 2.00000
32 -12.4167 2.00000
33 -12.2112 2.00000
34 -11.9416 2.00000
35 -11.8861 2.00000
36 -11.8299 2.00000
37 -11.8098 2.00000
38 -11.5075 2.00000
39 -11.4210 2.00000
40 -11.2160 2.00000
41 -11.1677 2.00000
42 -11.0199 2.00000
43 -10.9930 2.00000
44 -10.8165 2.00000
45 -10.6867 2.00000
46 -10.5711 2.00000
47 -10.4584 2.00000
48 -10.4041 2.00000
49 -10.3555 2.00000
50 -10.1664 2.00000
51 -10.0747 2.00000
52 -9.8577 2.00000
53 -9.4868 2.00000
54 -9.1404 2.00000
55 -9.0333 2.00000
56 -8.8449 2.00000
57 -8.5501 2.00000
58 -8.0196 2.00000
59 -7.8525 2.00000
60 -7.7539 2.00000
61 -7.6057 2.00000
62 -7.4003 2.00000
63 -7.2717 2.00000
64 -7.1461 2.00000
65 -6.7687 2.00000
66 -6.7141 2.00000
67 -6.6641 2.00000
68 -6.5632 2.00000
69 -6.3438 2.00006
70 -5.8704 1.99994
71 -4.2709 -0.00000
72 -3.2521 -0.00000
73 -2.9540 -0.00000
74 -1.7135 -0.00000
75 -1.5560 -0.00000
76 -1.3929 -0.00000
77 -1.3344 -0.00000
78 -0.8005 -0.00000
79 -0.5945 -0.00000
80 -0.4425 -0.00000
81 -0.2416 0.00000
82 -0.1764 0.00000
83 -0.1536 0.00000
84 -0.1078 0.00000
85 -0.0551 0.00000
86 -0.0336 0.00000
87 0.0117 0.00000
88 0.0446 0.00000
89 0.0790 0.00000
90 0.0990 0.00000
91 0.1054 0.00000
92 0.1124 0.00000
93 0.1220 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.950 0.010 0.005 -19.673 -0.013
0.009 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.685
total augmentation occupancy for first ion, spin component: 1
9.010 -4.292 -0.066 -0.184 -0.559 -0.012 -0.043 -0.126
-4.292 2.199 0.094 0.106 0.369 0.009 0.027 0.080
-0.066 0.094 1.595 -0.144 0.006 0.149 -0.027 -0.011
-0.184 0.106 -0.144 1.272 0.296 -0.027 0.102 0.050
-0.559 0.369 0.006 0.296 1.902 -0.011 0.050 0.197
-0.012 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.102 0.050 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10164.70811 11713.18850 239.27699 4906.88554 -3552.80945 805.18706
Hartree 11084.52600 12762.13530 3204.85295 4702.54960 -2667.73852 343.53090
E(xc) -555.10299 -556.22421 -564.20161 -0.27208 -4.10773 2.45973
Local -22747.87062-26017.19870 -5094.10062 -9641.03674 6143.78330 -1104.69529
n-local -260.91561 -259.28993 -247.36846 3.59707 6.46143 -8.23471
augment 27.59117 29.50034 27.16039 1.67239 0.58333 0.19060
Kinetic 2278.48378 2318.94448 2425.22474 25.90079 73.49360 -38.08327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1802946 -7.5443598 -7.7557672 -0.7034273 -0.3340399 0.3550278
in kB -0.1797516 -0.1888657 -0.1941580 -0.0176096 -0.0083624 0.0088878
external PRESSURE = -0.1875918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.326E+02 -.108E+03 -.405E+02 -.327E+02 -.253E+01 -.357E+01 0.187E+00 0.222E-02 0.184E-02 -.179E-02
0.120E+03 -.157E+01 0.518E+02 -.120E+03 0.259E+01 -.522E+02 0.349E+00 -.971E+00 0.437E+00 -.347E-03 0.121E-02 0.480E-03
-.420E+02 0.110E+03 -.519E+02 0.430E+02 -.110E+03 0.523E+02 -.104E+01 -.162E-01 -.396E+00 0.532E-04 0.750E-03 0.416E-02
0.447E+01 0.118E+03 -.360E+02 -.202E+01 -.114E+03 0.359E+02 -.251E+01 -.357E+01 0.138E-02 0.136E-02 0.238E-02 0.148E-02
-.140E+03 0.161E+03 -.115E+03 0.142E+03 -.162E+03 0.117E+03 -.234E+01 0.162E+01 -.158E+01 -.390E-02 0.158E-02 0.706E-02
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0.115E+03 -.172E+02 0.545E+02 -.116E+03 0.171E+02 -.550E+02 0.112E+01 0.682E-01 0.457E+00 -.672E-03 0.292E-02 0.505E-02
0.202E+03 -.755E+02 0.112E+03 -.205E+03 0.771E+02 -.114E+03 0.233E+01 -.160E+01 0.155E+01 -.767E-03 0.113E-02 0.103E-02
0.967E+02 -.855E+01 0.437E+02 -.988E+02 0.472E+01 -.434E+02 0.203E+01 0.378E+01 -.263E+00 0.185E-03 0.416E-02 0.371E-02
-.338E+02 0.815E+02 -.569E+02 0.310E+02 -.847E+02 0.566E+02 0.283E+01 0.323E+01 0.321E+00 -.386E-02 0.585E-02 0.538E-02
-.215E+02 -.479E+02 -.138E+02 0.254E+02 0.533E+02 0.135E+02 -.386E+01 -.534E+01 0.257E+00 -.198E-02 0.141E-02 0.260E-02
0.161E+03 -.154E+03 -.122E+02 -.163E+03 0.155E+03 0.123E+02 0.223E+01 -.109E+01 -.116E+00 -.105E-03 0.102E-03 0.653E-02
0.131E+03 -.211E+03 -.805E+01 -.132E+03 0.213E+03 0.767E+01 0.785E+00 -.150E+01 0.399E+00 -.862E-03 -.116E-02 0.233E-02
-.605E+01 -.535E+02 -.490E+02 0.217E+01 0.479E+02 0.487E+02 0.385E+01 0.555E+01 0.244E+00 -.315E-02 -.273E-02 -.500E-02
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-.737E+02 -.909E+02 0.124E+02 0.781E+02 0.917E+02 -.178E+02 -.440E+01 -.807E+00 0.541E+01 0.110E-02 0.300E-03 -.417E-02
0.844E+02 -.193E+03 0.876E+02 -.856E+02 0.194E+03 -.880E+02 0.121E+01 -.886E+00 0.435E+00 0.327E-04 -.105E-02 -.387E-02
-.135E+02 -.181E+03 0.182E+03 0.136E+02 0.182E+03 -.183E+03 -.132E+00 -.711E+00 0.900E+00 0.125E-02 0.306E-03 -.111E-02
-.177E+03 -.752E+02 0.177E+03 0.177E+03 0.754E+02 -.178E+03 -.723E+00 -.221E+00 0.920E+00 0.270E-02 0.564E-02 0.196E-02
-.243E+03 0.447E+02 0.450E+02 0.244E+03 -.450E+02 -.454E+02 -.102E+01 0.231E+00 0.421E+00 0.314E-02 0.756E-02 0.979E-03
-.188E+03 0.592E+02 -.736E+02 0.189E+03 -.599E+02 0.744E+02 -.911E+00 0.687E+00 -.798E+00 0.145E-02 0.433E-02 -.409E-03
0.207E+03 0.293E+03 -.746E+01 -.208E+03 -.295E+03 0.750E+01 0.132E+01 0.189E+01 -.297E-01 0.299E-02 0.819E-04 -.898E-03
-.241E+02 -.534E+02 -.123E+02 0.250E+02 0.551E+02 0.125E+02 -.906E+00 -.175E+01 -.172E+00 -.362E-02 0.715E-02 0.900E-02
-.260E+02 -.289E+03 -.228E+03 0.199E+02 0.321E+03 0.256E+03 0.608E+01 -.312E+02 -.282E+02 -.226E-02 -.446E-02 -.323E-02
0.470E+03 0.494E+01 0.178E+03 -.521E+03 0.618E+01 -.200E+03 0.505E+02 -.111E+02 0.223E+02 0.511E-02 -.102E-02 -.884E-02
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0.323E+03 -.295E+03 0.274E+03 -.351E+03 0.334E+03 -.303E+03 0.274E+02 -.394E+02 0.290E+02 0.268E-02 -.932E-03 -.223E-02
-.372E+03 0.190E+03 -.305E+03 0.418E+03 -.202E+03 0.335E+03 -.457E+02 0.118E+02 -.299E+02 -.684E-02 0.586E-02 0.124E-01
-.667E+02 0.605E+02 -.494E+02 0.710E+02 -.634E+02 0.522E+02 -.429E+01 0.294E+01 -.284E+01 -.406E-03 0.361E-03 0.844E-03
0.809E+02 -.412E+02 0.483E+02 -.852E+02 0.442E+02 -.511E+02 0.431E+01 -.293E+01 0.283E+01 -.113E-03 0.483E-03 0.204E-03
0.818E+02 -.548E+02 -.192E+01 -.877E+02 0.555E+02 0.141E+01 0.589E+01 -.686E+00 0.513E+00 0.161E-03 -.198E-04 0.982E-03
0.519E+02 -.904E+02 0.276E+01 -.542E+02 0.957E+02 -.337E+01 0.221E+01 -.532E+01 0.609E+00 -.108E-04 -.186E-03 0.326E-03
-.903E+02 0.268E+02 -.233E+02 0.961E+02 -.275E+02 0.239E+02 -.572E+01 0.690E+00 -.623E+00 0.433E-04 -.644E-04 -.142E-02
-.735E+02 0.600E+02 -.881E+01 0.759E+02 -.654E+02 0.972E+01 -.241E+01 0.537E+01 -.935E+00 -.159E-03 0.536E-03 -.993E-03
0.612E+02 -.694E+02 0.175E+02 -.662E+02 0.721E+02 -.172E+02 0.507E+01 -.273E+01 -.286E+00 0.262E-04 -.319E-03 -.308E-03
0.892E+01 -.670E+02 0.677E+02 -.102E+02 0.709E+02 -.718E+02 0.127E+01 -.389E+01 0.404E+01 0.332E-03 -.663E-03 0.553E-03
-.895E+02 0.308E+02 0.808E+01 0.946E+02 -.335E+02 -.811E+01 -.509E+01 0.265E+01 0.430E-01 0.262E-03 0.778E-03 0.227E-03
-.611E+02 0.397E+02 -.541E+02 0.625E+02 -.433E+02 0.583E+02 -.144E+01 0.358E+01 -.425E+01 0.204E-03 -.553E-04 0.271E-03
0.730E+02 0.103E+03 -.267E+01 -.773E+02 -.109E+03 0.282E+01 0.431E+01 0.610E+01 -.148E+00 0.433E-03 0.206E-03 -.111E-03
-.637E+02 -.221E+02 0.678E+02 0.675E+02 0.232E+02 -.720E+02 -.377E+01 -.102E+01 0.424E+01 -.284E-03 0.317E-03 0.985E-03
-----------------------------------------------------------------------------------------------
-.460E+01 0.239E+02 0.193E+02 -.213E-12 0.298E-12 -.995E-13 0.464E+01 -.240E+02 -.194E+02 -.122E-01 0.536E-01 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27762 5.52148 0.22110 -0.001297 -0.051712 0.013542
20.44421 6.44174 0.39144 0.102723 0.049747 0.024181
21.46976 5.73633 1.04641 -0.023451 0.064592 -0.017163
21.00841 4.33097 1.27068 -0.066057 0.018439 -0.023570
22.67644 6.33538 1.40164 -0.005196 0.008173 0.007071
22.79766 7.67665 1.04210 0.059183 -0.043689 0.046553
21.79996 8.36741 0.35038 -0.028410 -0.004345 -0.003449
20.58341 7.77670 0.01067 -0.034735 -0.022358 0.000919
22.28786 9.75128 0.08220 -0.003871 -0.049465 0.021239
23.92396 8.61353 1.30797 -0.030377 -0.029163 -0.002082
24.41483 11.00228 0.65435 0.059837 0.066216 0.011659
23.86346 12.28684 0.52100 -0.008292 0.014429 0.004914
24.69714 13.40167 0.45140 0.043135 -0.026334 0.020769
26.08573 13.25903 0.52559 -0.025867 -0.040606 -0.021646
26.63567 11.98620 0.70596 -0.015779 0.022117 -0.028049
25.80880 10.86531 0.75928 0.018753 0.009464 -0.025884
27.78590 14.60126 39.45948 0.029120 0.002710 -0.033419
27.47569 15.53976 38.47003 0.001300 -0.012936 0.042973
28.39588 15.80785 37.45406 -0.053979 -0.001014 0.016585
29.62059 15.13852 37.41861 -0.015759 -0.023644 0.032961
29.93277 14.22249 38.42369 0.023254 -0.057999 0.043881
29.02515 13.95408 39.45308 -0.014052 0.007160 0.035079
19.70194 4.29790 0.76126 0.022374 0.010327 0.009525
23.57609 9.84749 0.68607 0.005247 -0.054120 0.012600
26.85177 14.41926 0.48610 -0.000524 0.008480 -0.019014
18.17873 5.74569 39.73874 -0.005213 0.002843 -0.023868
21.60594 3.39309 1.77407 0.024909 0.002389 0.046574
21.70785 10.62548 39.45825 0.020469 0.039130 -0.011805
24.93505 8.37671 1.95189 -0.018886 0.032227 -0.050670
23.46589 5.79353 1.92401 0.013457 0.012995 0.016053
19.79137 8.31635 39.49059 -0.001254 0.032811 -0.017314
22.78747 12.41590 0.44206 -0.028727 0.005229 0.004382
24.27656 14.40044 0.33560 -0.032025 0.021227 -0.005149
27.71116 11.86100 0.81916 0.013289 -0.017528 -0.037151
26.25183 9.88508 0.91318 0.006903 -0.016171 -0.029307
26.51649 16.05733 38.51936 -0.009164 -0.005050 -0.024356
28.15357 16.54535 36.68703 -0.029126 0.000456 -0.016506
30.90021 13.71594 38.41733 -0.010662 -0.011096 0.008500
29.29144 13.26788 0.25760 -0.008053 0.005654 -0.013736
19.11493 3.46695 0.78164 -0.000225 -0.010505 0.003199
30.33315 15.33219 36.61674 0.027029 0.040922 -0.019020
-----------------------------------------------------------------------------------
total drift: 0.026504 0.001240 -0.017421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4009036246 eV
energy without entropy= -292.4125274053 energy(sigma->0) = -292.40477822
d Force = 0.1391221E-02[ 0.644E-03, 0.214E-02] d Energy = 0.1417219E-02-0.260E-04
d Force =-0.3378370E+00[-0.308E+00,-0.368E+00] d Ewald =-0.3378403E+00 0.332E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1177373E-03 (-0.2210856E-01)
number of electron 140.0000033 magnetization
augmentation part 5.9258554 magnetization
free energy = -0.292400781504E+03 energy without entropy= -0.292412406017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2660482E-03 (-0.4112942E-03)
number of electron 140.0000033 magnetization
augmentation part 5.9255297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
free energy = -0.292401047552E+03 energy without entropy= -0.292412671471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1158107E-04 (-0.1389761E-04)
number of electron 140.0000033 magnetization
augmentation part 5.9257278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
0.9602 2.1570
free energy = -0.292401035971E+03 energy without entropy= -0.292412660305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3092710E-04 (-0.7016779E-05)
number of electron 140.0000033 magnetization
augmentation part 5.9257796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
2.2791 0.9714 0.9714
free energy = -0.292401066899E+03 energy without entropy= -0.292412691524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3191054E-05 (-0.1006475E-05)
number of electron 140.0000033 magnetization
augmentation part 5.9257796 magnetization
free energy = -0.292401070090E+03 energy without entropy= -0.292412694478E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3561 2 -60.4506 3 -60.4467 4 -62.3543 5 -60.3352
6 -60.4490 7 -60.4598 8 -60.3461 9 -62.3612 10 -62.3483
11 -60.3799 12 -59.2553 13 -59.1496 14 -60.5376 15 -59.1995
16 -59.2572 17 -60.4290 18 -59.0252 19 -59.0526 20 -58.9539
21 -59.0675 22 -59.0928 23 -75.5890 24 -75.8513 25 -81.5698
26 -80.9532 27 -80.9569 28 -81.0228 29 -81.0164 30 -43.1915
31 -43.1959 32 -42.3878 33 -42.4381 34 -42.5704 35 -42.3862
36 -42.3432 37 -42.2911 38 -42.2977 39 -42.4956 40 -45.4527
41 -42.2615
E-fermi : -5.7042 XC(G=0): -0.1234 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4230 2.00000
2 -27.3524 2.00000
3 -26.9508 2.00000
4 -26.9500 2.00000
5 -26.8839 2.00000
6 -24.7534 2.00000
7 -24.5183 2.00000
8 -22.8509 2.00000
9 -21.7846 2.00000
10 -21.4070 2.00000
11 -20.6965 2.00000
12 -20.1070 2.00000
13 -19.2894 2.00000
14 -18.9617 2.00000
15 -18.7149 2.00000
16 -18.5288 2.00000
17 -17.6483 2.00000
18 -17.6156 2.00000
19 -16.8116 2.00000
20 -16.1341 2.00000
21 -15.9451 2.00000
22 -15.3761 2.00000
23 -15.2578 2.00000
24 -15.1297 2.00000
25 -14.9778 2.00000
26 -14.4028 2.00000
27 -13.7827 2.00000
28 -13.6820 2.00000
29 -13.2796 2.00000
30 -12.8865 2.00000
31 -12.5239 2.00000
32 -12.4192 2.00000
33 -12.2097 2.00000
34 -11.9417 2.00000
35 -11.8869 2.00000
36 -11.8292 2.00000
37 -11.8105 2.00000
38 -11.5073 2.00000
39 -11.4222 2.00000
40 -11.2166 2.00000
41 -11.1676 2.00000
42 -11.0187 2.00000
43 -10.9943 2.00000
44 -10.8171 2.00000
45 -10.6861 2.00000
46 -10.5711 2.00000
47 -10.4590 2.00000
48 -10.4044 2.00000
49 -10.3549 2.00000
50 -10.1657 2.00000
51 -10.0755 2.00000
52 -9.8581 2.00000
53 -9.4882 2.00000
54 -9.1416 2.00000
55 -9.0355 2.00000
56 -8.8475 2.00000
57 -8.5497 2.00000
58 -8.0206 2.00000
59 -7.8509 2.00000
60 -7.7541 2.00000
61 -7.6036 2.00000
62 -7.3997 2.00000
63 -7.2718 2.00000
64 -7.1466 2.00000
65 -6.7677 2.00000
66 -6.7142 2.00000
67 -6.6635 2.00000
68 -6.5646 2.00000
69 -6.3453 2.00006
70 -5.8726 1.99994
71 -4.2708 -0.00000
72 -3.2528 -0.00000
73 -2.9532 -0.00000
74 -1.7143 -0.00000
75 -1.5575 -0.00000
76 -1.3942 -0.00000
77 -1.3365 -0.00000
78 -0.7995 -0.00000
79 -0.5948 -0.00000
80 -0.4402 -0.00000
81 -0.2426 0.00000
82 -0.1757 0.00000
83 -0.1525 0.00000
84 -0.1066 0.00000
85 -0.0546 0.00000
86 -0.0333 0.00000
87 0.0112 0.00000
88 0.0444 0.00000
89 0.0787 0.00000
90 0.0986 0.00000
91 0.1052 0.00000
92 0.1125 0.00000
93 0.1208 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.944 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.962
0.011 0.014 8.944 -0.004 -0.010 -19.658 0.005 0.019
-0.000 -0.000 -0.004 8.950 0.010 0.005 -19.673 -0.013
0.009 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.685
total augmentation occupancy for first ion, spin component: 1
9.010 -4.292 -0.065 -0.184 -0.558 -0.011 -0.043 -0.126
-4.292 2.198 0.093 0.106 0.368 0.009 0.027 0.080
-0.065 0.093 1.595 -0.144 0.007 0.149 -0.027 -0.011
-0.184 0.106 -0.144 1.273 0.296 -0.027 0.102 0.050
-0.558 0.368 0.007 0.296 1.902 -0.010 0.050 0.197
-0.011 0.009 0.149 -0.027 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.102 0.050 -0.004 0.009 0.008
-0.126 0.080 -0.011 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10163.62232 11712.16222 241.51612 4909.40946 -3553.53625 805.31208
Hartree 11083.52166 12761.52486 3206.54221 4704.14342 -2668.42786 343.74493
E(xc) -555.10914 -556.23307 -564.20478 -0.26821 -4.10769 2.45912
Local -22745.76270-26015.60514 -5097.98196 -9645.02067 6145.21568 -1105.07059
n-local -260.92661 -259.30042 -247.38434 3.59859 6.46262 -8.23905
augment 27.58919 29.50169 27.15941 1.66937 0.58206 0.19079
Kinetic 2278.50270 2319.06092 2425.20465 25.75949 73.45972 -38.03683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1627226 -7.4890797 -7.7488325 -0.7085467 -0.3517110 0.3604350
in kB -0.1793117 -0.1874818 -0.1939844 -0.0177378 -0.0088047 0.0090231
external PRESSURE = -0.1869260 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.327E+02 -.108E+03 -.405E+02 -.329E+02 -.253E+01 -.357E+01 0.191E+00 0.142E-02 0.130E-02 -.838E-03
0.120E+03 -.163E+01 0.517E+02 -.120E+03 0.265E+01 -.522E+02 0.364E+00 -.973E+00 0.433E+00 0.175E-03 0.104E-02 0.391E-03
-.419E+02 0.110E+03 -.518E+02 0.429E+02 -.110E+03 0.521E+02 -.105E+01 -.213E-01 -.384E+00 0.340E-03 0.703E-03 0.210E-02
0.456E+01 0.118E+03 -.361E+02 -.214E+01 -.114E+03 0.360E+02 -.252E+01 -.359E+01 0.742E-03 0.125E-02 0.114E-02 0.894E-03
-.140E+03 0.161E+03 -.115E+03 0.142E+03 -.162E+03 0.117E+03 -.233E+01 0.162E+01 -.160E+01 -.165E-02 0.931E-03 0.346E-02
-.503E+02 0.981E+02 -.588E+02 0.506E+02 -.992E+02 0.592E+02 -.257E+00 0.107E+01 -.364E+00 -.196E-02 0.226E-02 0.332E-02
0.115E+03 -.173E+02 0.545E+02 -.116E+03 0.172E+02 -.549E+02 0.113E+01 0.584E-01 0.454E+00 -.212E-03 0.195E-02 0.260E-02
0.202E+03 -.755E+02 0.113E+03 -.204E+03 0.771E+02 -.114E+03 0.232E+01 -.159E+01 0.156E+01 -.245E-03 0.102E-02 0.740E-03
0.968E+02 -.851E+01 0.436E+02 -.988E+02 0.467E+01 -.433E+02 0.203E+01 0.377E+01 -.264E+00 0.636E-03 0.216E-02 0.236E-02
-.337E+02 0.814E+02 -.573E+02 0.309E+02 -.847E+02 0.570E+02 0.283E+01 0.323E+01 0.314E+00 -.177E-02 0.342E-02 0.256E-02
-.216E+02 -.480E+02 -.139E+02 0.255E+02 0.534E+02 0.137E+02 -.386E+01 -.535E+01 0.257E+00 -.128E-02 0.821E-03 0.124E-02
0.161E+03 -.154E+03 -.125E+02 -.163E+03 0.155E+03 0.126E+02 0.221E+01 -.109E+01 -.114E+00 -.234E-04 0.156E-03 0.312E-02
0.131E+03 -.211E+03 -.821E+01 -.132E+03 0.213E+03 0.784E+01 0.789E+00 -.150E+01 0.390E+00 -.495E-03 -.655E-03 0.104E-02
-.607E+01 -.535E+02 -.486E+02 0.220E+01 0.479E+02 0.484E+02 0.386E+01 0.555E+01 0.253E+00 -.205E-02 -.165E-02 -.252E-02
-.202E+03 0.542E+02 -.565E+02 0.203E+03 -.546E+02 0.570E+02 -.145E+01 0.399E+00 -.551E+00 -.722E-03 0.583E-04 -.548E-02
-.173E+03 0.994E+02 -.277E+02 0.175E+03 -.101E+03 0.277E+02 -.163E+01 0.188E+01 -.942E-01 -.112E-02 0.661E-04 -.340E-02
-.735E+02 -.908E+02 0.124E+02 0.779E+02 0.916E+02 -.179E+02 -.439E+01 -.803E+00 0.541E+01 0.907E-03 0.183E-03 -.264E-02
0.845E+02 -.193E+03 0.876E+02 -.857E+02 0.194E+03 -.880E+02 0.120E+01 -.887E+00 0.437E+00 0.222E-03 -.611E-03 -.201E-02
-.134E+02 -.181E+03 0.182E+03 0.135E+02 0.182E+03 -.183E+03 -.127E+00 -.715E+00 0.899E+00 0.746E-03 -.522E-04 -.527E-03
-.177E+03 -.754E+02 0.177E+03 0.177E+03 0.756E+02 -.178E+03 -.728E+00 -.231E+00 0.930E+00 0.119E-02 0.261E-02 0.886E-03
-.243E+03 0.445E+02 0.449E+02 0.244E+03 -.448E+02 -.453E+02 -.102E+01 0.224E+00 0.422E+00 0.143E-02 0.359E-02 0.171E-03
-.188E+03 0.592E+02 -.737E+02 0.189E+03 -.598E+02 0.746E+02 -.913E+00 0.677E+00 -.790E+00 0.639E-03 0.205E-02 -.543E-03
0.207E+03 0.293E+03 -.756E+01 -.208E+03 -.295E+03 0.763E+01 0.133E+01 0.188E+01 -.671E-01 0.192E-02 0.212E-03 -.434E-03
-.240E+02 -.535E+02 -.128E+02 0.249E+02 0.552E+02 0.130E+02 -.913E+00 -.176E+01 -.200E+00 -.167E-02 0.404E-02 0.406E-02
-.261E+02 -.289E+03 -.228E+03 0.201E+02 0.320E+03 0.256E+03 0.605E+01 -.312E+02 -.283E+02 -.125E-02 -.200E-02 -.177E-02
0.470E+03 0.515E+01 0.178E+03 -.521E+03 0.592E+01 -.200E+03 0.505E+02 -.111E+02 0.223E+02 0.259E-02 0.370E-03 -.404E-02
-.158E+03 0.437E+03 -.191E+03 0.186E+03 -.480E+03 0.214E+03 -.282E+02 0.428E+02 -.233E+02 0.106E-04 0.264E-02 0.161E-02
0.323E+03 -.295E+03 0.275E+03 -.351E+03 0.334E+03 -.304E+03 0.274E+02 -.393E+02 0.290E+02 0.158E-02 -.148E-03 0.926E-04
-.372E+03 0.190E+03 -.305E+03 0.418E+03 -.201E+03 0.335E+03 -.458E+02 0.118E+02 -.299E+02 -.290E-02 0.306E-02 0.574E-02
-.666E+02 0.604E+02 -.494E+02 0.709E+02 -.634E+02 0.523E+02 -.428E+01 0.294E+01 -.284E+01 -.146E-03 0.206E-03 0.441E-03
0.809E+02 -.413E+02 0.483E+02 -.852E+02 0.442E+02 -.512E+02 0.431E+01 -.293E+01 0.283E+01 -.314E-04 0.353E-03 0.154E-03
0.818E+02 -.548E+02 -.209E+01 -.877E+02 0.555E+02 0.159E+01 0.589E+01 -.686E+00 0.502E+00 0.128E-03 0.249E-04 0.545E-03
0.519E+02 -.904E+02 0.273E+01 -.542E+02 0.957E+02 -.335E+01 0.221E+01 -.533E+01 0.610E+00 -.233E-04 -.147E-03 0.164E-03
-.903E+02 0.268E+02 -.230E+02 0.961E+02 -.276E+02 0.236E+02 -.572E+01 0.686E+00 -.605E+00 0.781E-05 0.823E-05 -.775E-03
-.736E+02 0.600E+02 -.869E+01 0.760E+02 -.654E+02 0.959E+01 -.241E+01 0.537E+01 -.931E+00 -.115E-03 0.274E-03 -.511E-03
0.612E+02 -.693E+02 0.175E+02 -.663E+02 0.721E+02 -.173E+02 0.506E+01 -.273E+01 -.284E+00 0.417E-04 -.187E-03 -.190E-03
0.897E+01 -.669E+02 0.678E+02 -.103E+02 0.708E+02 -.719E+02 0.127E+01 -.389E+01 0.405E+01 0.188E-03 -.378E-03 0.269E-03
-.895E+02 0.308E+02 0.809E+01 0.946E+02 -.335E+02 -.812E+01 -.509E+01 0.265E+01 0.460E-01 0.892E-04 0.413E-03 0.504E-04
-.611E+02 0.397E+02 -.541E+02 0.625E+02 -.432E+02 0.583E+02 -.144E+01 0.358E+01 -.424E+01 0.880E-04 0.902E-05 0.721E-05
0.729E+02 0.103E+03 -.255E+01 -.773E+02 -.110E+03 0.269E+01 0.432E+01 0.612E+01 -.139E+00 0.279E-03 0.617E-04 -.678E-04
-.638E+02 -.222E+02 0.677E+02 0.676E+02 0.232E+02 -.720E+02 -.378E+01 -.102E+01 0.425E+01 -.155E-03 0.147E-03 0.492E-03
-----------------------------------------------------------------------------------------------
-.462E+01 0.239E+02 0.192E+02 0.483E-12 -.103E-12 -.199E-12 0.465E+01 -.239E+02 -.193E+02 -.196E-02 0.315E-01 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27817 5.52121 0.22046 -0.024356 -0.080130 0.019709
20.44361 6.44145 0.39137 0.131664 0.054539 0.026497
21.46957 5.73629 1.04675 -0.033702 0.071393 -0.014398
21.00884 4.33150 1.27145 -0.096047 -0.000002 -0.035398
22.67559 6.33528 1.40324 -0.001288 0.020346 0.001145
22.79667 7.67672 1.04315 0.078342 -0.049970 0.065421
21.79955 8.36729 0.35123 -0.030360 -0.000871 -0.010752
20.58331 7.77619 0.01041 -0.032612 -0.016668 0.005933
22.28835 9.75124 0.08304 -0.022667 -0.071422 0.020927
23.92297 8.61392 1.30990 -0.016861 -0.041636 -0.000473
24.41421 11.00199 0.65531 0.081815 0.058808 0.011777
23.86348 12.28645 0.52257 -0.026236 0.017429 0.006574
24.69682 13.40121 0.45207 0.047623 -0.023108 0.016741
26.08534 13.25837 0.52422 -0.017719 -0.047892 -0.015641
26.63549 11.98539 0.70353 -0.023453 0.010760 -0.032146
25.80837 10.86419 0.75787 0.035496 0.026968 -0.025089
27.78570 14.60107 39.45870 0.036379 0.009088 -0.033418
27.47555 15.53956 38.46901 -0.014497 -0.015118 0.053217
28.39578 15.80842 37.45353 -0.045027 -0.005752 0.014865
29.62136 15.14074 37.41869 -0.030037 -0.036072 0.054000
29.93367 14.22474 38.42382 0.031152 -0.061264 0.040758
29.02593 13.95547 39.45273 -0.018863 -0.008120 0.055544
19.70201 4.29737 0.76142 0.058008 0.054608 0.008236
23.57537 9.84778 0.68785 0.006352 -0.062827 0.016628
26.85175 14.41837 0.48563 0.002959 0.014294 -0.029177
18.17916 5.74453 39.73782 -0.003563 0.010144 -0.026425
21.60601 3.39351 1.77472 0.035749 -0.001817 0.053266
21.70868 10.62440 39.45778 0.013913 0.060504 -0.021448
24.93456 8.37699 1.95337 -0.035571 0.034666 -0.056384
23.46454 5.79338 1.92641 0.012983 0.015403 0.014560
19.79171 8.31595 39.49014 -0.005976 0.035369 -0.021245
22.78729 12.41546 0.44551 -0.027739 0.006693 0.003416
24.27628 14.39983 0.33641 -0.034740 0.026118 -0.003688
27.71149 11.86070 0.81367 0.008152 -0.020639 -0.034400
26.25226 9.88407 0.91096 0.000452 -0.013399 -0.030957
26.51581 16.05658 38.51796 -0.004284 -0.008573 -0.025701
28.15302 16.54449 36.68574 -0.032728 0.010595 -0.021133
30.90130 13.71817 38.41702 -0.014528 -0.006490 0.011577
29.29248 13.26916 0.25794 -0.011678 0.017897 -0.029591
19.11613 3.46638 0.78040 -0.015891 -0.031151 0.004719
30.33416 15.33454 36.61803 0.039379 0.047302 -0.038045
-----------------------------------------------------------------------------------
total drift: 0.025010 -0.002500 -0.015920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4010700896 eV
energy without entropy= -292.4126944778 energy(sigma->0) = -292.40494489
d Force = 0.1368488E-03[-0.431E-05, 0.278E-03] d Energy = 0.1664650E-03-0.296E-04
d Force =-0.1270591E+00[-0.121E+00,-0.133E+00] d Ewald =-0.1270594E+00 0.243E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8188631E-03 (-0.3311745E-01)
number of electron 140.0000029 magnetization
augmentation part 5.9256806 magnetization
free energy = -0.292401885762E+03 energy without entropy= -0.292413512200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4041409E-03 (-0.6311590E-03)
number of electron 140.0000029 magnetization
augmentation part 5.9250255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
1.1451
free energy = -0.292402289903E+03 energy without entropy= -0.292413914991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2472361E-04 (-0.2194178E-04)
number of electron 140.0000029 magnetization
augmentation part 5.9254315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
0.9397 2.1857
free energy = -0.292402265179E+03 energy without entropy= -0.292413890758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4115368E-04 (-0.1188714E-04)
number of electron 140.0000029 magnetization
augmentation part 5.9255124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
2.2724 0.9530 0.9530
free energy = -0.292402306333E+03 energy without entropy= -0.292413932273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1499624E-05 (-0.1820498E-05)
number of electron 140.0000029 magnetization
augmentation part 5.9255124 magnetization
free energy = -0.292402307832E+03 energy without entropy= -0.292413933419E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3578 2 -60.4500 3 -60.4455 4 -62.3538 5 -60.3343
6 -60.4479 7 -60.4596 8 -60.3455 9 -62.3581 10 -62.3466
11 -60.3806 12 -59.2566 13 -59.1508 14 -60.5368 15 -59.2004
16 -59.2595 17 -60.4288 18 -59.0264 19 -59.0535 20 -58.9552
21 -59.0680 22 -59.0938 23 -75.5955 24 -75.8502 25 -81.5658
26 -80.9539 27 -80.9520 28 -81.0158 29 -81.0151 30 -43.1894
31 -43.1967 32 -42.3897 33 -42.4345 34 -42.5668 35 -42.3863
36 -42.3427 37 -42.2932 38 -42.3025 39 -42.4956 40 -45.4533
41 -42.2592
E-fermi : -5.7073 XC(G=0): -0.1223 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4205 2.00000
2 -27.3491 2.00000
3 -26.9462 2.00000
4 -26.9418 2.00000
5 -26.8767 2.00000
6 -24.7515 2.00000
7 -24.5230 2.00000
8 -22.8528 2.00000
9 -21.7892 2.00000
10 -21.4084 2.00000
11 -20.6972 2.00000
12 -20.1091 2.00000
13 -19.2904 2.00000
14 -18.9635 2.00000
15 -18.7163 2.00000
16 -18.5288 2.00000
17 -17.6479 2.00000
18 -17.6173 2.00000
19 -16.8132 2.00000
20 -16.1320 2.00000
21 -15.9474 2.00000
22 -15.3781 2.00000
23 -15.2603 2.00000
24 -15.1305 2.00000
25 -14.9777 2.00000
26 -14.4033 2.00000
27 -13.7829 2.00000
28 -13.6822 2.00000
29 -13.2795 2.00000
30 -12.8854 2.00000
31 -12.5244 2.00000
32 -12.4175 2.00000
33 -12.2116 2.00000
34 -11.9410 2.00000
35 -11.8883 2.00000
36 -11.8270 2.00000
37 -11.8113 2.00000
38 -11.5067 2.00000
39 -11.4221 2.00000
40 -11.2189 2.00000
41 -11.1646 2.00000
42 -11.0166 2.00000
43 -10.9940 2.00000
44 -10.8177 2.00000
45 -10.6834 2.00000
46 -10.5720 2.00000
47 -10.4565 2.00000
48 -10.4049 2.00000
49 -10.3510 2.00000
50 -10.1627 2.00000
51 -10.0760 2.00000
52 -9.8570 2.00000
53 -9.4898 2.00000
54 -9.1418 2.00000
55 -9.0334 2.00000
56 -8.8479 2.00000
57 -8.5511 2.00000
58 -8.0190 2.00000
59 -7.8498 2.00000
60 -7.7553 2.00000
61 -7.6051 2.00000
62 -7.3979 2.00000
63 -7.2693 2.00000
64 -7.1461 2.00000
65 -6.7663 2.00000
66 -6.7148 2.00000
67 -6.6625 2.00000
68 -6.5658 2.00000
69 -6.3469 2.00006
70 -5.8757 1.99994
71 -4.2700 -0.00000
72 -3.2514 -0.00000
73 -2.9532 -0.00000
74 -1.7148 -0.00000
75 -1.5559 -0.00000
76 -1.3961 -0.00000
77 -1.3371 -0.00000
78 -0.8003 -0.00000
79 -0.5968 -0.00000
80 -0.4426 -0.00000
81 -0.2446 0.00000
82 -0.1777 0.00000
83 -0.1535 0.00000
84 -0.1072 0.00000
85 -0.0537 0.00000
86 -0.0313 0.00000
87 0.0123 0.00000
88 0.0446 0.00000
89 0.0796 0.00000
90 0.0995 0.00000
91 0.1054 0.00000
92 0.1136 0.00000
93 0.1213 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.950 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.658 0.005 0.019
-0.000 -0.000 -0.004 8.950 0.010 0.005 -19.673 -0.013
0.009 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.685
total augmentation occupancy for first ion, spin component: 1
9.005 -4.289 -0.067 -0.183 -0.558 -0.012 -0.042 -0.126
-4.289 2.197 0.094 0.106 0.368 0.009 0.027 0.080
-0.067 0.094 1.595 -0.144 0.007 0.149 -0.027 -0.011
-0.183 0.106 -0.144 1.273 0.296 -0.027 0.102 0.050
-0.558 0.368 0.007 0.296 1.901 -0.010 0.050 0.197
-0.012 0.009 0.149 -0.027 -0.010 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.126 0.080 -0.011 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10162.69388 11710.84642 244.13773 4911.94244 -3554.64715 805.63361
Hartree 11082.52124 12760.93240 3208.56319 4706.02821 -2669.41635 343.94134
E(xc) -555.10950 -556.23794 -564.20227 -0.26553 -4.10825 2.45934
Local -22743.78804-26013.80360 -5102.58841 -9649.38451 6147.32514 -1105.56843
n-local -260.91569 -259.28418 -247.38672 3.58620 6.45661 -8.24012
augment 27.58362 29.50068 27.15570 1.66774 0.58078 0.19022
Kinetic 2278.47611 2319.17387 2425.17162 25.72168 73.45666 -38.04034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1385265 -7.4725062 -7.7493154 -0.7037723 -0.3525534 0.3756231
in kB -0.1787060 -0.1870669 -0.1939965 -0.0176182 -0.0088258 0.0094034
external PRESSURE = -0.1865898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.329E+02 -.108E+03 -.405E+02 -.331E+02 -.254E+01 -.357E+01 0.195E+00 0.145E-02 -.473E-03 -.585E-03
0.120E+03 -.152E+01 0.518E+02 -.120E+03 0.253E+01 -.522E+02 0.350E+00 -.986E+00 0.423E+00 0.150E-02 0.984E-03 0.110E-02
-.419E+02 0.110E+03 -.517E+02 0.429E+02 -.110E+03 0.521E+02 -.104E+01 -.339E-01 -.370E+00 -.134E-02 0.254E-02 0.163E-02
0.442E+01 0.118E+03 -.363E+02 -.195E+01 -.114E+03 0.363E+02 -.252E+01 -.359E+01 -.249E-02 -.156E-02 0.142E-02 0.285E-03
-.140E+03 0.161E+03 -.116E+03 0.142E+03 -.162E+03 0.117E+03 -.232E+01 0.162E+01 -.160E+01 -.300E-02 0.244E-02 0.366E-02
-.502E+02 0.980E+02 -.588E+02 0.505E+02 -.991E+02 0.592E+02 -.270E+00 0.108E+01 -.363E+00 -.156E-02 0.111E-02 0.514E-02
0.115E+03 -.173E+02 0.544E+02 -.116E+03 0.173E+02 -.548E+02 0.114E+01 0.524E-01 0.454E+00 -.127E-02 0.225E-03 0.340E-02
0.202E+03 -.757E+02 0.113E+03 -.204E+03 0.773E+02 -.114E+03 0.234E+01 -.157E+01 0.157E+01 -.291E-03 -.119E-02 0.166E-02
0.970E+02 -.868E+01 0.436E+02 -.991E+02 0.487E+01 -.433E+02 0.202E+01 0.377E+01 -.266E+00 0.582E-03 0.472E-03 0.329E-02
-.334E+02 0.814E+02 -.578E+02 0.305E+02 -.847E+02 0.574E+02 0.284E+01 0.323E+01 0.306E+00 -.207E-02 0.213E-02 0.381E-02
-.215E+02 -.479E+02 -.142E+02 0.254E+02 0.533E+02 0.140E+02 -.386E+01 -.536E+01 0.254E+00 0.263E-03 0.181E-02 0.183E-02
0.161E+03 -.154E+03 -.128E+02 -.163E+03 0.155E+03 0.129E+02 0.221E+01 -.110E+01 -.107E+00 0.111E-02 0.252E-03 0.417E-02
0.131E+03 -.211E+03 -.846E+01 -.132E+03 0.213E+03 0.809E+01 0.775E+00 -.150E+01 0.376E+00 0.283E-03 -.191E-02 0.150E-02
-.625E+01 -.536E+02 -.482E+02 0.240E+01 0.480E+02 0.479E+02 0.386E+01 0.555E+01 0.265E+00 -.275E-02 -.384E-02 -.328E-02
-.202E+03 0.544E+02 -.560E+02 0.203E+03 -.548E+02 0.565E+02 -.144E+01 0.394E+00 -.560E+00 -.157E-02 -.461E-03 -.720E-02
-.173E+03 0.997E+02 -.273E+02 0.175E+03 -.102E+03 0.273E+02 -.162E+01 0.189E+01 -.817E-01 -.664E-03 0.852E-03 -.452E-02
-.733E+02 -.906E+02 0.125E+02 0.777E+02 0.914E+02 -.179E+02 -.438E+01 -.801E+00 0.541E+01 0.182E-02 0.177E-03 -.403E-02
0.846E+02 -.193E+03 0.876E+02 -.859E+02 0.194E+03 -.880E+02 0.120E+01 -.883E+00 0.424E+00 0.217E-03 -.838E-03 -.252E-02
-.133E+02 -.181E+03 0.182E+03 0.134E+02 0.181E+03 -.183E+03 -.112E+00 -.722E+00 0.898E+00 -.415E-03 0.198E-03 -.131E-03
-.177E+03 -.756E+02 0.177E+03 0.177E+03 0.758E+02 -.177E+03 -.719E+00 -.234E+00 0.925E+00 0.141E-02 0.280E-02 0.180E-02
-.243E+03 0.443E+02 0.447E+02 0.244E+03 -.446E+02 -.451E+02 -.103E+01 0.231E+00 0.417E+00 0.237E-02 0.325E-02 0.151E-02
-.188E+03 0.590E+02 -.739E+02 0.189E+03 -.597E+02 0.747E+02 -.907E+00 0.667E+00 -.797E+00 0.136E-02 0.200E-02 -.191E-03
0.207E+03 0.294E+03 -.765E+01 -.208E+03 -.295E+03 0.776E+01 0.135E+01 0.188E+01 -.109E+00 0.145E-02 -.220E-03 -.445E-03
-.239E+02 -.538E+02 -.133E+02 0.249E+02 0.556E+02 0.136E+02 -.939E+00 -.179E+01 -.233E+00 -.146E-02 0.981E-03 0.656E-02
-.262E+02 -.289E+03 -.228E+03 0.202E+02 0.320E+03 0.256E+03 0.602E+01 -.311E+02 -.283E+02 -.899E-03 -.313E-02 -.333E-02
0.470E+03 0.533E+01 0.178E+03 -.521E+03 0.573E+01 -.200E+03 0.504E+02 -.111E+02 0.224E+02 -.559E-04 -.173E-02 -.653E-02
-.158E+03 0.437E+03 -.191E+03 0.186E+03 -.479E+03 0.214E+03 -.282E+02 0.428E+02 -.233E+02 -.123E-02 0.224E-03 0.426E-02
0.323E+03 -.295E+03 0.275E+03 -.350E+03 0.334E+03 -.304E+03 0.273E+02 -.393E+02 0.291E+02 0.125E-02 0.497E-03 -.189E-02
-.372E+03 0.190E+03 -.305E+03 0.418E+03 -.201E+03 0.335E+03 -.458E+02 0.117E+02 -.298E+02 -.748E-02 0.379E-02 0.461E-02
-.666E+02 0.604E+02 -.495E+02 0.709E+02 -.633E+02 0.524E+02 -.428E+01 0.294E+01 -.285E+01 -.394E-03 0.518E-03 0.379E-03
0.808E+02 -.413E+02 0.484E+02 -.851E+02 0.442E+02 -.512E+02 0.430E+01 -.294E+01 0.283E+01 -.985E-04 -.743E-04 0.296E-03
0.819E+02 -.548E+02 -.230E+01 -.878E+02 0.554E+02 0.181E+01 0.589E+01 -.685E+00 0.490E+00 0.263E-03 0.149E-03 0.712E-03
0.519E+02 -.904E+02 0.270E+01 -.541E+02 0.957E+02 -.331E+01 0.221E+01 -.532E+01 0.609E+00 -.776E-04 -.109E-03 0.186E-03
-.903E+02 0.269E+02 -.227E+02 0.960E+02 -.276E+02 0.232E+02 -.571E+01 0.683E+00 -.583E+00 0.389E-05 -.140E-03 -.951E-03
-.736E+02 0.601E+02 -.854E+01 0.760E+02 -.654E+02 0.943E+01 -.241E+01 0.536E+01 -.924E+00 -.195E-04 0.328E-03 -.629E-03
0.612E+02 -.693E+02 0.176E+02 -.663E+02 0.720E+02 -.173E+02 0.506E+01 -.272E+01 -.277E+00 0.181E-03 -.214E-03 -.360E-03
0.902E+01 -.668E+02 0.679E+02 -.103E+02 0.707E+02 -.720E+02 0.127E+01 -.388E+01 0.406E+01 0.742E-04 -.279E-03 0.225E-03
-.895E+02 0.308E+02 0.811E+01 0.946E+02 -.334E+02 -.815E+01 -.509E+01 0.265E+01 0.513E-01 0.125E-03 0.402E-03 0.202E-03
-.611E+02 0.396E+02 -.541E+02 0.625E+02 -.432E+02 0.583E+02 -.144E+01 0.357E+01 -.424E+01 0.241E-03 0.301E-04 -.888E-04
0.728E+02 0.103E+03 -.240E+01 -.772E+02 -.110E+03 0.253E+01 0.431E+01 0.612E+01 -.126E+00 0.209E-04 -.306E-04 -.121E-03
-.638E+02 -.222E+02 0.677E+02 0.676E+02 0.233E+02 -.719E+02 -.378E+01 -.102E+01 0.424E+01 0.126E-03 0.221E-03 0.313E-03
-----------------------------------------------------------------------------------------------
-.447E+01 0.239E+02 0.192E+02 0.128E-12 -.352E-12 0.114E-12 0.451E+01 -.239E+02 -.192E+02 -.121E-01 0.152E-01 0.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27861 5.52016 0.21987 -0.031976 -0.053225 0.012536
20.44407 6.44160 0.39151 0.082972 0.021663 0.011144
21.46903 5.73688 1.04702 -0.017327 0.044641 0.008184
21.00850 4.33213 1.27205 -0.052076 -0.039120 -0.011838
22.67456 6.33535 1.40516 0.014378 0.012158 0.006887
22.79619 7.67634 1.04499 0.047608 -0.025326 0.052989
21.79878 8.36714 0.35217 -0.007804 -0.018760 0.000147
20.58289 7.77542 0.01014 -0.012009 0.028446 0.005426
22.28874 9.75056 0.08423 -0.054391 -0.035515 -0.009301
23.92163 8.61402 1.31222 -0.012154 -0.039519 -0.011533
24.41421 11.00218 0.65658 0.061365 0.017171 0.009101
23.86326 12.28614 0.52453 -0.033123 0.019116 0.011079
24.69686 13.40044 0.45301 0.011804 0.004524 0.007666
26.08470 13.25715 0.52245 0.013873 -0.021344 -0.009619
26.63506 11.98452 0.70031 0.001690 -0.009173 -0.034428
25.80817 10.86308 0.75594 0.053768 0.028378 -0.020761
27.78579 14.60092 39.45746 0.026980 0.004933 -0.004224
27.47526 15.53918 38.46826 -0.029619 -0.001795 0.037224
28.39526 15.80906 37.45303 -0.024774 -0.014671 0.012676
29.62201 15.14309 37.41928 -0.022545 -0.040475 0.050601
29.93504 14.22688 38.42435 0.008361 -0.044668 0.035513
29.02671 13.95707 39.45280 -0.005063 -0.018542 0.049163
19.70262 4.29722 0.76168 0.034612 0.034530 0.002568
23.57457 9.84755 0.69014 0.009502 -0.042598 0.011382
26.85177 14.41742 0.48479 0.000283 0.005292 -0.041378
18.17965 5.74322 39.73648 0.013859 0.004035 -0.019429
21.60642 3.39400 1.77599 0.008952 0.039677 0.031826
21.70980 10.62365 39.45702 0.031695 0.035534 -0.001247
24.93365 8.37765 1.95463 -0.015260 0.024921 -0.034969
23.46303 5.79334 1.92943 0.006698 0.017548 0.010097
19.79207 8.31579 39.48941 -0.009917 0.031499 -0.022402
22.78682 12.41498 0.44969 -0.024726 0.007811 0.002131
24.27563 14.39934 0.33735 -0.024912 0.012304 0.000567
27.71196 11.86015 0.80676 -0.008155 -0.020526 -0.032414
26.25279 9.88273 0.90802 -0.008613 -0.003096 -0.033629
26.51495 16.05560 38.51604 -0.001543 -0.013968 -0.022342
28.15206 16.54355 36.68399 -0.034842 0.015623 -0.018973
30.90247 13.72078 38.41675 -0.003307 -0.010434 0.016125
29.29362 13.27086 0.25808 -0.014583 0.019631 -0.030076
19.11742 3.46541 0.77896 -0.009473 -0.022772 0.006629
30.33573 15.33778 36.61924 0.029794 0.046094 -0.033094
-----------------------------------------------------------------------------------
total drift: 0.028390 -0.007758 -0.011015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4023078322 eV
energy without entropy= -292.4139334187 energy(sigma->0) = -292.40618303
d Force = 0.1190327E-02[ 0.947E-03, 0.143E-02] d Energy = 0.1237743E-02-0.474E-04
d Force =-0.3772979E+00[-0.369E+00,-0.386E+00] d Ewald =-0.3772980E+00 0.180E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001238 1 .order -0.001190 -0.001434 -0.000947
(g-gl).g = 0.733E-02 g.g = 0.767E-02 gl.gl = 0.651E-02
g(Force) = 0.767E-02 g(Stress)= 0.000E+00 ortho =-0.245E-04
gamma = 1.12576
trial = 0.18769
opt step = 0.35981 (harmonic = 0.55257) maximal distance =0.00800435
next E = -292.402779 (d E = -0.00171)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3562065E-03 (-0.2787458E-01)
number of electron 140.0000026 magnetization
augmentation part 5.9253507 magnetization
free energy = -0.292402662539E+03 energy without entropy= -0.292414290044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3412014E-03 (-0.5331717E-03)
number of electron 140.0000026 magnetization
augmentation part 5.9247369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
1.1398
free energy = -0.292403003740E+03 energy without entropy= -0.292414629985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.2076653E-04 (-0.1843397E-04)
number of electron 140.0000026 magnetization
augmentation part 5.9251200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
0.9360 2.1934
free energy = -0.292402982974E+03 energy without entropy= -0.292414609706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3380593E-04 (-0.1017074E-04)
number of electron 140.0000026 magnetization
augmentation part 5.9251988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
2.2747 0.9514 0.9514
free energy = -0.292403016780E+03 energy without entropy= -0.292414643851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1061432E-05 (-0.1593115E-05)
number of electron 140.0000026 magnetization
augmentation part 5.9251988 magnetization
free energy = -0.292403017841E+03 energy without entropy= -0.292414644565E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3591 2 -60.4497 3 -60.4447 4 -62.3532 5 -60.3338
6 -60.4470 7 -60.4593 8 -60.3451 9 -62.3551 10 -62.3454
11 -60.3812 12 -59.2576 13 -59.1516 14 -60.5358 15 -59.2011
16 -59.2615 17 -60.4285 18 -59.0274 19 -59.0541 20 -58.9561
21 -59.0684 22 -59.0947 23 -75.6012 24 -75.8492 25 -81.5616
26 -80.9544 27 -80.9477 28 -81.0092 29 -81.0139 30 -43.1874
31 -43.1973 32 -42.3912 33 -42.4308 34 -42.5632 35 -42.3861
36 -42.3421 37 -42.2949 38 -42.3068 39 -42.4954 40 -45.4543
41 -42.2569
E-fermi : -5.7099 XC(G=0): -0.1218 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4183 2.00000
2 -27.3462 2.00000
3 -26.9418 2.00000
4 -26.9340 2.00000
5 -26.8702 2.00000
6 -24.7498 2.00000
7 -24.5275 2.00000
8 -22.8547 2.00000
9 -21.7933 2.00000
10 -21.4095 2.00000
11 -20.6979 2.00000
12 -20.1111 2.00000
13 -19.2911 2.00000
14 -18.9650 2.00000
15 -18.7175 2.00000
16 -18.5285 2.00000
17 -17.6475 2.00000
18 -17.6189 2.00000
19 -16.8147 2.00000
20 -16.1300 2.00000
21 -15.9493 2.00000
22 -15.3797 2.00000
23 -15.2627 2.00000
24 -15.1312 2.00000
25 -14.9775 2.00000
26 -14.4036 2.00000
27 -13.7830 2.00000
28 -13.6822 2.00000
29 -13.2793 2.00000
30 -12.8843 2.00000
31 -12.5248 2.00000
32 -12.4157 2.00000
33 -12.2134 2.00000
34 -11.9403 2.00000
35 -11.8896 2.00000
36 -11.8250 2.00000
37 -11.8120 2.00000
38 -11.5061 2.00000
39 -11.4219 2.00000
40 -11.2209 2.00000
41 -11.1620 2.00000
42 -11.0148 2.00000
43 -10.9934 2.00000
44 -10.8181 2.00000
45 -10.6811 2.00000
46 -10.5727 2.00000
47 -10.4541 2.00000
48 -10.4052 2.00000
49 -10.3475 2.00000
50 -10.1598 2.00000
51 -10.0763 2.00000
52 -9.8559 2.00000
53 -9.4912 2.00000
54 -9.1419 2.00000
55 -9.0312 2.00000
56 -8.8482 2.00000
57 -8.5521 2.00000
58 -8.0174 2.00000
59 -7.8490 2.00000
60 -7.7564 2.00000
61 -7.6066 2.00000
62 -7.3964 2.00000
63 -7.2670 2.00000
64 -7.1455 2.00000
65 -6.7650 2.00000
66 -6.7152 2.00000
67 -6.6615 2.00000
68 -6.5667 2.00000
69 -6.3482 2.00006
70 -5.8783 1.99994
71 -4.2694 -0.00000
72 -3.2501 -0.00000
73 -2.9533 -0.00000
74 -1.7151 -0.00000
75 -1.5544 -0.00000
76 -1.3977 -0.00000
77 -1.3375 -0.00000
78 -0.8010 -0.00000
79 -0.5982 -0.00000
80 -0.4449 -0.00000
81 -0.2458 0.00000
82 -0.1795 0.00000
83 -0.1544 0.00000
84 -0.1076 0.00000
85 -0.0527 0.00000
86 -0.0296 0.00000
87 0.0126 0.00000
88 0.0448 0.00000
89 0.0798 0.00000
90 0.0998 0.00000
91 0.1053 0.00000
92 0.1140 0.00000
93 0.1216 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.008 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.685
total augmentation occupancy for first ion, spin component: 1
9.001 -4.287 -0.069 -0.182 -0.557 -0.012 -0.042 -0.125
-4.287 2.196 0.096 0.105 0.368 0.009 0.027 0.080
-0.069 0.096 1.595 -0.145 0.006 0.149 -0.027 -0.011
-0.182 0.105 -0.145 1.273 0.297 -0.027 0.102 0.050
-0.557 0.368 0.006 0.297 1.900 -0.011 0.050 0.197
-0.012 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.125 0.080 -0.011 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10161.81625 11709.63133 246.56131 4914.26416 -3555.65374 805.92153
Hartree 11081.58693 12760.37904 3210.42412 4707.75982 -2670.31548 344.11820
E(xc) -555.10971 -556.24224 -564.19984 -0.26303 -4.10874 2.45953
Local -22741.93693-26012.13435 -5106.83973 -9653.38869 6149.24120 -1106.01613
n-local -260.90287 -259.26454 -247.38704 3.57611 6.45725 -8.23514
augment 27.57813 29.49936 27.15195 1.66619 0.57954 0.18973
Kinetic 2278.45040 2319.27546 2425.13879 25.68643 73.45272 -38.04332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1179517 -7.4560821 -7.7505801 -0.6990095 -0.3472357 0.3944064
in kB -0.1781910 -0.1866557 -0.1940282 -0.0174990 -0.0086927 0.0098736
external PRESSURE = -0.1862916 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.331E+02 -.108E+03 -.405E+02 -.333E+02 -.254E+01 -.357E+01 0.198E+00 0.106E-02 -.750E-03 -.533E-03
0.120E+03 -.143E+01 0.519E+02 -.120E+03 0.242E+01 -.523E+02 0.337E+00 -.997E+00 0.414E+00 0.109E-02 0.616E-03 0.102E-02
-.419E+02 0.110E+03 -.516E+02 0.430E+02 -.110E+03 0.520E+02 -.104E+01 -.431E-01 -.357E+00 -.154E-02 0.218E-02 0.145E-02
0.430E+01 0.118E+03 -.365E+02 -.178E+01 -.114E+03 0.365E+02 -.252E+01 -.360E+01 -.488E-02 -.186E-02 0.118E-02 0.128E-03
-.140E+03 0.161E+03 -.116E+03 0.142E+03 -.162E+03 0.118E+03 -.232E+01 0.162E+01 -.161E+01 -.300E-02 0.217E-02 0.333E-02
-.502E+02 0.979E+02 -.589E+02 0.505E+02 -.990E+02 0.593E+02 -.281E+00 0.109E+01 -.363E+00 -.156E-02 0.860E-03 0.478E-02
0.115E+03 -.174E+02 0.543E+02 -.117E+03 0.173E+02 -.547E+02 0.116E+01 0.465E-01 0.454E+00 -.129E-02 -.115E-03 0.323E-02
0.202E+03 -.758E+02 0.113E+03 -.204E+03 0.774E+02 -.115E+03 0.235E+01 -.155E+01 0.158E+01 -.481E-03 -.148E-02 0.160E-02
0.972E+02 -.883E+01 0.436E+02 -.993E+02 0.506E+01 -.434E+02 0.202E+01 0.376E+01 -.267E+00 0.541E-03 0.214E-03 0.316E-02
-.331E+02 0.814E+02 -.582E+02 0.303E+02 -.847E+02 0.579E+02 0.285E+01 0.324E+01 0.301E+00 -.190E-02 0.183E-02 0.359E-02
-.214E+02 -.478E+02 -.145E+02 0.253E+02 0.531E+02 0.142E+02 -.387E+01 -.538E+01 0.252E+00 0.345E-03 0.165E-02 0.176E-02
0.161E+03 -.154E+03 -.131E+02 -.164E+03 0.155E+03 0.132E+02 0.221E+01 -.110E+01 -.995E-01 0.112E-02 0.257E-03 0.392E-02
0.131E+03 -.211E+03 -.869E+01 -.132E+03 0.213E+03 0.833E+01 0.762E+00 -.149E+01 0.363E+00 0.311E-03 -.176E-02 0.140E-02
-.641E+01 -.537E+02 -.478E+02 0.259E+01 0.482E+02 0.475E+02 0.386E+01 0.555E+01 0.275E+00 -.250E-02 -.360E-02 -.302E-02
-.202E+03 0.545E+02 -.555E+02 0.203E+03 -.549E+02 0.561E+02 -.143E+01 0.389E+00 -.568E+00 -.136E-02 -.488E-03 -.663E-02
-.174E+03 0.999E+02 -.269E+02 0.175E+03 -.102E+03 0.270E+02 -.161E+01 0.190E+01 -.699E-01 -.485E-03 0.732E-03 -.413E-02
-.731E+02 -.904E+02 0.125E+02 0.775E+02 0.912E+02 -.179E+02 -.438E+01 -.798E+00 0.542E+01 0.171E-02 0.138E-03 -.380E-02
0.848E+02 -.193E+03 0.876E+02 -.860E+02 0.194E+03 -.880E+02 0.119E+01 -.883E+00 0.412E+00 0.176E-03 -.770E-03 -.239E-02
-.133E+02 -.181E+03 0.182E+03 0.134E+02 0.181E+03 -.183E+03 -.993E-01 -.727E+00 0.897E+00 -.468E-03 0.196E-03 -.146E-03
-.177E+03 -.758E+02 0.176E+03 0.178E+03 0.760E+02 -.177E+03 -.713E+00 -.237E+00 0.921E+00 0.130E-02 0.255E-02 0.167E-02
-.243E+03 0.441E+02 0.446E+02 0.244E+03 -.444E+02 -.450E+02 -.104E+01 0.237E+00 0.412E+00 0.223E-02 0.289E-02 0.143E-02
-.188E+03 0.588E+02 -.740E+02 0.189E+03 -.595E+02 0.749E+02 -.902E+00 0.658E+00 -.803E+00 0.131E-02 0.175E-02 -.193E-03
0.207E+03 0.294E+03 -.773E+01 -.208E+03 -.296E+03 0.788E+01 0.137E+01 0.188E+01 -.148E+00 0.881E-03 -.470E-03 -.512E-03
-.239E+02 -.542E+02 -.138E+02 0.249E+02 0.559E+02 0.141E+02 -.963E+00 -.181E+01 -.263E+00 -.123E-02 0.747E-03 0.620E-02
-.262E+02 -.289E+03 -.228E+03 0.202E+02 0.320E+03 0.256E+03 0.600E+01 -.311E+02 -.283E+02 -.774E-03 -.299E-02 -.311E-02
0.470E+03 0.549E+01 0.178E+03 -.520E+03 0.556E+01 -.201E+03 0.504E+02 -.110E+02 0.224E+02 -.375E-03 -.210E-02 -.595E-02
-.158E+03 0.437E+03 -.191E+03 0.186E+03 -.479E+03 0.214E+03 -.282E+02 0.427E+02 -.233E+02 -.178E-02 0.151E-03 0.365E-02
0.322E+03 -.294E+03 0.276E+03 -.350E+03 0.334E+03 -.305E+03 0.273E+02 -.392E+02 0.291E+02 0.116E-02 0.273E-03 -.158E-02
-.373E+03 0.190E+03 -.305E+03 0.418E+03 -.201E+03 0.335E+03 -.459E+02 0.117E+02 -.298E+02 -.689E-02 0.345E-02 0.429E-02
-.665E+02 0.604E+02 -.496E+02 0.708E+02 -.633E+02 0.525E+02 -.427E+01 0.294E+01 -.285E+01 -.410E-03 0.473E-03 0.336E-03
0.808E+02 -.413E+02 0.484E+02 -.851E+02 0.443E+02 -.513E+02 0.430E+01 -.294E+01 0.284E+01 -.148E-03 -.168E-03 0.290E-03
0.819E+02 -.547E+02 -.249E+01 -.878E+02 0.554E+02 0.202E+01 0.589E+01 -.683E+00 0.479E+00 0.264E-03 0.153E-03 0.679E-03
0.519E+02 -.903E+02 0.268E+01 -.541E+02 0.957E+02 -.328E+01 0.221E+01 -.531E+01 0.608E+00 -.703E-04 -.898E-04 0.171E-03
-.903E+02 0.270E+02 -.224E+02 0.960E+02 -.277E+02 0.229E+02 -.571E+01 0.680E+00 -.563E+00 0.316E-04 -.157E-03 -.878E-03
-.736E+02 0.601E+02 -.840E+01 0.760E+02 -.655E+02 0.928E+01 -.241E+01 0.536E+01 -.918E+00 0.185E-04 0.288E-03 -.572E-03
0.613E+02 -.692E+02 0.176E+02 -.663E+02 0.719E+02 -.174E+02 0.506E+01 -.272E+01 -.271E+00 0.167E-03 -.192E-03 -.357E-03
0.906E+01 -.668E+02 0.680E+02 -.104E+02 0.706E+02 -.721E+02 0.128E+01 -.387E+01 0.407E+01 0.482E-04 -.248E-03 0.197E-03
-.896E+02 0.308E+02 0.814E+01 0.947E+02 -.334E+02 -.817E+01 -.510E+01 0.266E+01 0.563E-01 0.131E-03 0.343E-03 0.198E-03
-.611E+02 0.396E+02 -.541E+02 0.625E+02 -.431E+02 0.584E+02 -.144E+01 0.357E+01 -.424E+01 0.247E-03 -.268E-05 -.804E-04
0.728E+02 0.104E+03 -.226E+01 -.771E+02 -.110E+03 0.239E+01 0.430E+01 0.612E+01 -.114E+00 -.446E-04 -.340E-04 -.136E-03
-.638E+02 -.223E+02 0.676E+02 0.676E+02 0.234E+02 -.718E+02 -.378E+01 -.103E+01 0.423E+01 0.124E-03 0.200E-03 0.282E-03
-----------------------------------------------------------------------------------------------
-.434E+01 0.239E+02 0.192E+02 0.995E-13 -.959E-13 0.171E-12 0.439E+01 -.240E+02 -.192E+02 -.139E-01 0.987E-02 0.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27901 5.51919 0.21933 -0.038271 -0.026305 0.005984
20.44449 6.44174 0.39165 0.039518 -0.008097 -0.002756
21.46854 5.73743 1.04726 -0.001188 0.022802 0.027834
21.00818 4.33272 1.27259 -0.011073 -0.075316 0.010480
22.67361 6.33541 1.40692 0.028076 0.005482 0.012948
22.79574 7.67599 1.04669 0.019795 -0.003389 0.040340
21.79808 8.36700 0.35302 0.012803 -0.035198 0.009707
20.58251 7.77472 0.00989 0.007887 0.069395 0.005296
22.28909 9.74993 0.08533 -0.083506 -0.004510 -0.035802
23.92040 8.61410 1.31434 -0.006818 -0.035252 -0.019643
24.41421 11.00234 0.65774 0.043427 -0.020831 0.006906
23.86306 12.28586 0.52632 -0.039659 0.021897 0.015848
24.69690 13.39973 0.45388 -0.022164 0.030831 -0.000769
26.08413 13.25603 0.52081 0.041952 0.002537 -0.005116
26.63466 11.98372 0.69736 0.024783 -0.028353 -0.037819
25.80798 10.86207 0.75418 0.069683 0.029433 -0.016660
27.78587 14.60079 39.45632 0.019155 0.001053 0.021543
27.47498 15.53883 38.46758 -0.044054 0.007428 0.022162
28.39478 15.80965 37.45257 -0.006945 -0.022244 0.010980
29.62261 15.14524 37.41981 -0.017804 -0.044997 0.047775
29.93629 14.22885 38.42483 -0.013374 -0.030504 0.030047
29.02743 13.95854 39.45287 0.007580 -0.028291 0.043552
19.70318 4.29709 0.76192 0.013243 0.015966 -0.002722
23.57384 9.84734 0.69223 0.012825 -0.024831 0.007293
26.85177 14.41655 0.48403 -0.002089 -0.002320 -0.052125
18.18010 5.74202 39.73524 0.029435 -0.001866 -0.013864
21.60680 3.39445 1.77716 -0.015553 0.076759 0.012810
21.71083 10.62297 39.45632 0.047741 0.012226 0.016901
24.93281 8.37824 1.95579 0.003103 0.015927 -0.015867
23.46164 5.79330 1.93220 0.000874 0.019585 0.006154
19.79241 8.31564 39.48874 -0.013403 0.027900 -0.023399
22.78639 12.41454 0.45352 -0.021845 0.008845 0.000912
24.27504 14.39888 0.33822 -0.015882 -0.000312 0.004520
27.71238 11.85964 0.80042 -0.023555 -0.020316 -0.030597
26.25327 9.88150 0.90532 -0.016890 0.006390 -0.036119
26.51417 16.05471 38.51428 0.001251 -0.019004 -0.019278
28.15118 16.54269 36.68238 -0.036750 0.020198 -0.016949
30.90354 13.72318 38.41651 0.007108 -0.014037 0.020379
29.29466 13.27242 0.25821 -0.017286 0.021267 -0.030534
19.11860 3.46452 0.77763 -0.003450 -0.015018 0.008436
30.33718 15.34076 36.62035 0.021323 0.045069 -0.028791
-----------------------------------------------------------------------------------
total drift: 0.029505 -0.012516 -0.007521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4030178413 eV
energy without entropy= -292.4146445652 energy(sigma->0) = -292.40689342
d Force = 0.6697149E-03[ 0.471E-03, 0.868E-03] d Energy = 0.7100091E-03-0.403E-04
d Force =-0.3308373E+00[-0.324E+00,-0.338E+00] d Ewald =-0.3308372E+00-0.153E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.1168418E-02 (-0.1113473E+00)
number of electron 140.0000017 magnetization
augmentation part 5.9249788 magnetization
free energy = -0.292401848361E+03 energy without entropy= -0.292413479430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1339751E-02 (-0.2120711E-02)
number of electron 140.0000017 magnetization
augmentation part 5.9238146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
1.1458
free energy = -0.292403188112E+03 energy without entropy= -0.292414816344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.9466117E-04 (-0.7373678E-04)
number of electron 140.0000017 magnetization
augmentation part 5.9245292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
0.9437 2.1793
free energy = -0.292403093451E+03 energy without entropy= -0.292414722676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1272582E-03 (-0.3967823E-04)
number of electron 140.0000017 magnetization
augmentation part 5.9246699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.2711 0.9556 0.9556
free energy = -0.292403220709E+03 energy without entropy= -0.292414850721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 5) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7569206E-06 (-0.6464237E-05)
number of electron 140.0000017 magnetization
augmentation part 5.9246699 magnetization
free energy = -0.292403221466E+03 energy without entropy= -0.292414850769E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3623 2 -60.4490 3 -60.4430 4 -62.3524 5 -60.3326
6 -60.4452 7 -60.4591 8 -60.3444 9 -62.3492 10 -62.3427
11 -60.3820 12 -59.2595 13 -59.1531 14 -60.5339 15 -59.2024
16 -59.2653 17 -60.4277 18 -59.0290 19 -59.0549 20 -58.9573
21 -59.0687 22 -59.0963 23 -75.6132 24 -75.8471 25 -81.5537
26 -80.9561 27 -80.9394 28 -80.9959 29 -81.0117 30 -43.1837
31 -43.1987 32 -42.3940 33 -42.4235 34 -42.5556 35 -42.3856
36 -42.3406 37 -42.2978 38 -42.3150 39 -42.4948 40 -45.4566
41 -42.2517
E-fermi : -5.7150 XC(G=0): -0.1230 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4143 2.00000
2 -27.3412 2.00000
3 -26.9323 2.00000
4 -26.9183 2.00000
5 -26.8575 2.00000
6 -24.7461 2.00000
7 -24.5367 2.00000
8 -22.8585 2.00000
9 -21.8012 2.00000
10 -21.4113 2.00000
11 -20.6993 2.00000
12 -20.1153 2.00000
13 -19.2925 2.00000
14 -18.9677 2.00000
15 -18.7195 2.00000
16 -18.5279 2.00000
17 -17.6472 2.00000
18 -17.6217 2.00000
19 -16.8178 2.00000
20 -16.1260 2.00000
21 -15.9532 2.00000
22 -15.3828 2.00000
23 -15.2677 2.00000
24 -15.1326 2.00000
25 -14.9767 2.00000
26 -14.4041 2.00000
27 -13.7834 2.00000
28 -13.6819 2.00000
29 -13.2791 2.00000
30 -12.8825 2.00000
31 -12.5257 2.00000
32 -12.4118 2.00000
33 -12.2173 2.00000
34 -11.9392 2.00000
35 -11.8923 2.00000
36 -11.8214 2.00000
37 -11.8132 2.00000
38 -11.5049 2.00000
39 -11.4211 2.00000
40 -11.2246 2.00000
41 -11.1570 2.00000
42 -11.0117 2.00000
43 -10.9916 2.00000
44 -10.8185 2.00000
45 -10.6765 2.00000
46 -10.5739 2.00000
47 -10.4496 2.00000
48 -10.4055 2.00000
49 -10.3406 2.00000
50 -10.1541 2.00000
51 -10.0769 2.00000
52 -9.8539 2.00000
53 -9.4939 2.00000
54 -9.1417 2.00000
55 -9.0265 2.00000
56 -8.8483 2.00000
57 -8.5540 2.00000
58 -8.0140 2.00000
59 -7.8477 2.00000
60 -7.7586 2.00000
61 -7.6098 2.00000
62 -7.3937 2.00000
63 -7.2625 2.00000
64 -7.1442 2.00000
65 -6.7626 2.00000
66 -6.7158 2.00000
67 -6.6597 2.00000
68 -6.5682 2.00000
69 -6.3504 2.00007
70 -5.8834 1.99993
71 -4.2683 -0.00000
72 -3.2476 -0.00000
73 -2.9536 -0.00000
74 -1.7155 -0.00000
75 -1.5512 -0.00000
76 -1.4006 -0.00000
77 -1.3380 -0.00000
78 -0.8024 -0.00000
79 -0.6002 -0.00000
80 -0.4481 -0.00000
81 -0.2471 0.00000
82 -0.1835 0.00000
83 -0.1564 0.00000
84 -0.1088 0.00000
85 -0.0531 0.00000
86 -0.0284 0.00000
87 0.0113 0.00000
88 0.0450 0.00000
89 0.0789 0.00000
90 0.0982 0.00000
91 0.1037 0.00000
92 0.1130 0.00000
93 0.1208 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.004 -0.010 -19.660 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.675 -0.013
0.008 0.011 -0.010 0.010 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
8.994 -4.283 -0.073 -0.180 -0.557 -0.013 -0.042 -0.125
-4.283 2.194 0.098 0.104 0.368 0.009 0.027 0.080
-0.073 0.098 1.595 -0.145 0.006 0.149 -0.027 -0.011
-0.180 0.104 -0.145 1.274 0.297 -0.027 0.102 0.050
-0.557 0.368 0.006 0.297 1.897 -0.011 0.050 0.196
-0.013 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.125 0.080 -0.011 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10159.98581 11707.17720 251.46394 4918.90396 -3557.63184 806.47760
Hartree 11079.67109 12759.24676 3214.17554 4711.21129 -2672.09038 344.46407
E(xc) -555.10973 -556.25035 -564.19426 -0.25799 -4.10970 2.45986
Local -22738.11537-26008.74366 -5115.42268 -9661.38083 6153.01554 -1106.88421
n-local -260.88388 -259.23315 -247.38299 3.55293 6.45508 -8.23448
augment 27.56754 29.49709 27.14487 1.66302 0.57716 0.18875
Kinetic 2278.39683 2319.47751 2425.06629 25.61596 73.44457 -38.04857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0878425 -7.4287415 -7.7494391 -0.6916542 -0.3395690 0.4230339
in kB -0.1774372 -0.1859713 -0.1939996 -0.0173149 -0.0085008 0.0105902
external PRESSURE = -0.1858027 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.334E+02 -.108E+03 -.404E+02 -.336E+02 -.254E+01 -.357E+01 0.204E+00 0.177E-02 -.147E-02 -.106E-02
0.120E+03 -.124E+01 0.520E+02 -.121E+03 0.219E+01 -.525E+02 0.311E+00 -.102E+01 0.396E+00 0.197E-02 0.952E-03 0.173E-02
-.419E+02 0.110E+03 -.515E+02 0.430E+02 -.110E+03 0.519E+02 -.104E+01 -.650E-01 -.331E+00 -.290E-02 0.378E-02 0.265E-02
0.405E+01 0.118E+03 -.370E+02 -.145E+01 -.115E+03 0.370E+02 -.253E+01 -.360E+01 -.101E-01 -.344E-02 0.206E-02 0.289E-03
-.140E+03 0.161E+03 -.117E+03 0.142E+03 -.162E+03 0.118E+03 -.230E+01 0.162E+01 -.162E+01 -.561E-02 0.397E-02 0.615E-02
-.501E+02 0.978E+02 -.590E+02 0.503E+02 -.988E+02 0.594E+02 -.303E+00 0.111E+01 -.362E+00 -.288E-02 0.150E-02 0.872E-02
0.116E+03 -.175E+02 0.541E+02 -.117E+03 0.174E+02 -.545E+02 0.119E+01 0.345E-01 0.456E+00 -.233E-02 -.244E-03 0.573E-02
0.202E+03 -.760E+02 0.114E+03 -.204E+03 0.777E+02 -.115E+03 0.237E+01 -.152E+01 0.159E+01 -.818E-03 -.280E-02 0.265E-02
0.976E+02 -.913E+01 0.436E+02 -.998E+02 0.543E+01 -.434E+02 0.202E+01 0.376E+01 -.271E+00 0.724E-03 0.493E-03 0.542E-02
-.326E+02 0.814E+02 -.590E+02 0.297E+02 -.846E+02 0.587E+02 0.286E+01 0.324E+01 0.289E+00 -.373E-02 0.324E-02 0.647E-02
-.212E+02 -.475E+02 -.150E+02 0.251E+02 0.529E+02 0.148E+02 -.388E+01 -.541E+01 0.247E+00 0.461E-03 0.267E-02 0.321E-02
0.162E+03 -.154E+03 -.136E+02 -.164E+03 0.155E+03 0.137E+02 0.222E+01 -.111E+01 -.839E-01 0.177E-02 0.204E-03 0.733E-02
0.131E+03 -.212E+03 -.916E+01 -.132E+03 0.213E+03 0.880E+01 0.735E+00 -.148E+01 0.337E+00 0.252E-03 -.300E-02 0.272E-02
-.673E+01 -.539E+02 -.469E+02 0.297E+01 0.485E+02 0.466E+02 0.387E+01 0.555E+01 0.296E+00 -.403E-02 -.577E-02 -.527E-02
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-.727E+02 -.900E+02 0.126E+02 0.771E+02 0.908E+02 -.180E+02 -.436E+01 -.793E+00 0.543E+01 0.250E-02 0.486E-03 -.595E-02
0.850E+02 -.193E+03 0.877E+02 -.862E+02 0.194E+03 -.880E+02 0.118E+01 -.878E+00 0.389E+00 0.680E-04 -.110E-02 -.444E-02
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-.243E+03 0.437E+02 0.443E+02 0.244E+03 -.440E+02 -.447E+02 -.106E+01 0.252E+00 0.401E+00 0.438E-02 0.561E-02 0.264E-02
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0.470E+03 0.581E+01 0.179E+03 -.520E+03 0.521E+01 -.201E+03 0.504E+02 -.110E+02 0.224E+02 -.781E-03 -.436E-02 -.116E-01
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0.322E+03 -.294E+03 0.277E+03 -.349E+03 0.333E+03 -.306E+03 0.271E+02 -.391E+02 0.292E+02 0.227E-02 0.218E-03 -.428E-02
-.373E+03 0.189E+03 -.305E+03 0.419E+03 -.201E+03 0.335E+03 -.459E+02 0.117E+02 -.297E+02 -.133E-01 0.645E-02 0.833E-02
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0.807E+02 -.413E+02 0.485E+02 -.851E+02 0.443E+02 -.514E+02 0.429E+01 -.295E+01 0.284E+01 -.263E-03 -.347E-03 0.477E-03
0.820E+02 -.547E+02 -.288E+01 -.879E+02 0.554E+02 0.242E+01 0.589E+01 -.681E+00 0.456E+00 0.454E-03 0.223E-03 0.119E-02
0.519E+02 -.903E+02 0.262E+01 -.541E+02 0.956E+02 -.322E+01 0.221E+01 -.529E+01 0.607E+00 -.134E-03 -.721E-04 0.317E-03
-.903E+02 0.271E+02 -.218E+02 0.960E+02 -.278E+02 0.223E+02 -.570E+01 0.674E+00 -.523E+00 0.113E-03 -.332E-03 -.151E-02
-.736E+02 0.602E+02 -.812E+01 0.760E+02 -.655E+02 0.898E+01 -.242E+01 0.535E+01 -.906E+00 0.463E-04 0.498E-03 -.103E-02
0.613E+02 -.691E+02 0.178E+02 -.664E+02 0.718E+02 -.175E+02 0.506E+01 -.271E+01 -.258E+00 0.254E-03 -.310E-03 -.593E-03
0.915E+01 -.666E+02 0.681E+02 -.105E+02 0.705E+02 -.722E+02 0.128E+01 -.386E+01 0.409E+01 0.100E-03 -.441E-03 0.388E-03
-.896E+02 0.307E+02 0.818E+01 0.947E+02 -.334E+02 -.822E+01 -.511E+01 0.266E+01 0.661E-01 0.250E-03 0.629E-03 0.396E-03
-.611E+02 0.395E+02 -.542E+02 0.625E+02 -.431E+02 0.584E+02 -.145E+01 0.357E+01 -.424E+01 0.477E-03 -.520E-04 0.546E-05
0.726E+02 0.104E+03 -.199E+01 -.769E+02 -.110E+03 0.210E+01 0.428E+01 0.612E+01 -.910E-01 -.180E-03 -.132E-03 -.226E-03
-.639E+02 -.224E+02 0.674E+02 0.677E+02 0.235E+02 -.717E+02 -.378E+01 -.103E+01 0.421E+01 0.186E-03 0.350E-03 0.562E-03
-----------------------------------------------------------------------------------------------
-.407E+01 0.240E+02 0.191E+02 0.284E-13 0.249E-13 -.213E-12 0.413E+01 -.240E+02 -.192E+02 -.277E-01 0.180E-01 0.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27981 5.51727 0.21825 -0.049623 0.027678 -0.006829
20.44534 6.44202 0.39192 -0.048705 -0.068582 -0.030693
21.46756 5.73853 1.04776 0.028409 -0.024601 0.068277
21.00754 4.33388 1.27369 0.069199 -0.146944 0.054251
22.67172 6.33554 1.41045 0.059119 -0.005113 0.024436
22.79486 7.67529 1.05008 -0.035510 0.042571 0.016882
21.79667 8.36672 0.35473 0.050569 -0.068498 0.030570
20.58174 7.77331 0.00940 0.048338 0.149945 0.003940
22.28979 9.74867 0.08753 -0.141637 0.060897 -0.090675
23.91794 8.61428 1.31859 -0.002377 -0.033593 -0.037400
24.41420 11.00268 0.66007 0.007611 -0.096447 0.002668
23.86266 12.28529 0.52990 -0.050374 0.023494 0.025888
24.69698 13.39832 0.45561 -0.089570 0.083947 -0.018355
26.08297 13.25380 0.51755 0.098625 0.051595 0.004914
26.63388 11.98212 0.69147 0.069615 -0.064949 -0.041931
25.80761 10.86005 0.75065 0.102244 0.033131 -0.008923
27.78603 14.60052 39.45404 0.003855 -0.006586 0.073283
27.47444 15.53813 38.46622 -0.071646 0.031284 -0.007000
28.39381 15.81082 37.45166 0.028735 -0.037654 0.006346
29.62381 15.14955 37.42089 -0.007359 -0.052940 0.040366
29.93880 14.23279 38.42580 -0.054540 0.001740 0.018587
29.02885 13.96147 39.45301 0.033258 -0.045951 0.030586
19.70431 4.29682 0.76240 -0.030160 -0.022123 -0.013494
23.57237 9.84692 0.69642 0.019150 0.010103 0.000687
26.85179 14.41482 0.48249 -0.006318 -0.020628 -0.075762
18.18100 5.73962 39.73278 0.061047 -0.013433 -0.001538
21.60755 3.39534 1.77949 -0.063439 0.149412 -0.024824
21.71289 10.62160 39.45493 0.081281 -0.034839 0.053715
24.93114 8.37944 1.95811 0.038673 -0.001650 0.023265
23.45887 5.79322 1.93774 -0.010798 0.023361 -0.002205
19.79307 8.31535 39.48741 -0.020253 0.020383 -0.025332
22.78554 12.41366 0.46117 -0.015706 0.010526 -0.001395
24.27385 14.39797 0.33995 0.002299 -0.025731 0.012370
27.71324 11.85863 0.78775 -0.055326 -0.020172 -0.026674
26.25423 9.87904 0.89991 -0.033450 0.024959 -0.040946
26.51259 16.05292 38.51077 0.006925 -0.029325 -0.013088
28.14942 16.54097 36.67918 -0.040464 0.028967 -0.012904
30.90569 13.72797 38.41602 0.027817 -0.021663 0.028741
29.29676 13.27554 0.25846 -0.022715 0.024116 -0.031687
19.12097 3.46273 0.77498 0.008826 0.000597 0.012175
30.34006 15.34671 36.62258 0.004374 0.042717 -0.020291
-----------------------------------------------------------------------------------
total drift: 0.028376 -0.009167 -0.000529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4032214660 eV
energy without entropy= -292.4148507690 energy(sigma->0) = -292.40709790
d Force = 0.1547688E-03[-0.633E-03, 0.942E-03] d Energy = 0.2036247E-03-0.489E-04
d Force =-0.6181041E+00[-0.589E+00,-0.647E+00] d Ewald =-0.6181041E+00-0.218E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8895114E-04 (-0.1789839E-01)
number of electron 140.0000021 magnetization
augmentation part 5.9244657 magnetization
free energy = -0.292403131758E+03 energy without entropy= -0.292414759018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2029520E-03 (-0.3339466E-03)
number of electron 140.0000021 magnetization
augmentation part 5.9249575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.1639
free energy = -0.292403334710E+03 energy without entropy= -0.292414963177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1069940E-04 (-0.1240545E-04)
number of electron 140.0000021 magnetization
augmentation part 5.9246629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
0.9590 2.1262
free energy = -0.292403324011E+03 energy without entropy= -0.292414952178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2506613E-04 (-0.5982435E-05)
number of electron 140.0000021 magnetization
augmentation part 5.9246289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.2447 0.9611 0.9611
free energy = -0.292403349077E+03 energy without entropy= -0.292414976871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.2450767E-05 (-0.7583146E-06)
number of electron 140.0000021 magnetization
augmentation part 5.9246289 magnetization
free energy = -0.292403351527E+03 energy without entropy= -0.292414979519E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3600 2 -60.4496 3 -60.4439 4 -62.3523 5 -60.3333
6 -60.4459 7 -60.4588 8 -60.3447 9 -62.3515 10 -62.3444
11 -60.3819 12 -59.2591 13 -59.1525 14 -60.5347 15 -59.2016
16 -59.2638 17 -60.4278 18 -59.0288 19 -59.0552 20 -58.9571
21 -59.0689 22 -59.0954 23 -75.6079 24 -75.8480 25 -81.5559
26 -80.9548 27 -80.9422 28 -81.0012 29 -81.0124 30 -43.1844
31 -43.1976 32 -42.3928 33 -42.4262 34 -42.5584 35 -42.3859
36 -42.3415 37 -42.2973 38 -42.3123 39 -42.4951 40 -45.4556
41 -42.2544
E-fermi : -5.7129 XC(G=0): -0.1211 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4156 2.00000
2 -27.3427 2.00000
3 -26.9359 2.00000
4 -26.9243 2.00000
5 -26.8621 2.00000
6 -24.7475 2.00000
7 -24.5328 2.00000
8 -22.8568 2.00000
9 -21.7981 2.00000
10 -21.4108 2.00000
11 -20.6986 2.00000
12 -20.1135 2.00000
13 -19.2920 2.00000
14 -18.9667 2.00000
15 -18.7190 2.00000
16 -18.5283 2.00000
17 -17.6471 2.00000
18 -17.6206 2.00000
19 -16.8163 2.00000
20 -16.1276 2.00000
21 -15.9516 2.00000
22 -15.3817 2.00000
23 -15.2655 2.00000
24 -15.1321 2.00000
25 -14.9771 2.00000
26 -14.4040 2.00000
27 -13.7830 2.00000
28 -13.6821 2.00000
29 -13.2791 2.00000
30 -12.8830 2.00000
31 -12.5251 2.00000
32 -12.4135 2.00000
33 -12.2155 2.00000
34 -11.9395 2.00000
35 -11.8910 2.00000
36 -11.8225 2.00000
37 -11.8126 2.00000
38 -11.5053 2.00000
39 -11.4215 2.00000
40 -11.2232 2.00000
41 -11.1587 2.00000
42 -11.0126 2.00000
43 -10.9923 2.00000
44 -10.8185 2.00000
45 -10.6781 2.00000
46 -10.5736 2.00000
47 -10.4512 2.00000
48 -10.4055 2.00000
49 -10.3430 2.00000
50 -10.1563 2.00000
51 -10.0766 2.00000
52 -9.8544 2.00000
53 -9.4928 2.00000
54 -9.1418 2.00000
55 -9.0287 2.00000
56 -8.8485 2.00000
57 -8.5534 2.00000
58 -8.0152 2.00000
59 -7.8479 2.00000
60 -7.7575 2.00000
61 -7.6083 2.00000
62 -7.3944 2.00000
63 -7.2640 2.00000
64 -7.1445 2.00000
65 -6.7632 2.00000
66 -6.7156 2.00000
67 -6.6601 2.00000
68 -6.5680 2.00000
69 -6.3497 2.00006
70 -5.8813 1.99994
71 -4.2685 -0.00000
72 -3.2484 -0.00000
73 -2.9532 -0.00000
74 -1.7155 -0.00000
75 -1.5525 -0.00000
76 -1.3997 -0.00000
77 -1.3381 -0.00000
78 -0.8010 -0.00000
79 -0.5995 -0.00000
80 -0.4466 -0.00000
81 -0.2465 0.00000
82 -0.1812 0.00000
83 -0.1551 0.00000
84 -0.1081 0.00000
85 -0.0507 0.00000
86 -0.0283 0.00000
87 0.0132 0.00000
88 0.0453 0.00000
89 0.0804 0.00000
90 0.1001 0.00000
91 0.1061 0.00000
92 0.1149 0.00000
93 0.1217 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.917 18.514 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.008 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
8.997 -4.285 -0.072 -0.181 -0.557 -0.013 -0.042 -0.125
-4.285 2.195 0.097 0.104 0.368 0.009 0.027 0.080
-0.072 0.097 1.595 -0.145 0.006 0.149 -0.027 -0.011
-0.181 0.104 -0.145 1.273 0.297 -0.027 0.102 0.050
-0.557 0.368 0.006 0.297 1.898 -0.011 0.050 0.196
-0.013 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.125 0.080 -0.011 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10160.73320 11708.16692 249.48553 4917.04061 -3556.84280 806.25736
Hartree 11080.44597 12759.69952 3212.65939 4709.84243 -2671.38468 344.32418
E(xc) -555.10979 -556.24711 -564.19677 -0.26003 -4.10924 2.45973
Local -22739.67332-26010.11403 -5111.96293 -9658.18949 6151.51410 -1106.54116
n-local -260.88958 -259.24720 -247.38655 3.56389 6.45666 -8.23498
augment 27.57021 29.49634 27.14607 1.66436 0.57784 0.18920
Kinetic 2278.41500 2319.39227 2425.09558 25.64396 73.44509 -38.04651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1084597 -7.4534270 -7.7598073 -0.6942683 -0.3430337 0.4078155
in kB -0.1779533 -0.1865892 -0.1942592 -0.0173803 -0.0085875 0.0102093
external PRESSURE = -0.1862672 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.333E+02 -.108E+03 -.404E+02 -.335E+02 -.254E+01 -.357E+01 0.202E+00 -.972E-03 0.464E-03 0.422E-03
0.120E+03 -.131E+01 0.520E+02 -.121E+03 0.228E+01 -.524E+02 0.322E+00 -.101E+01 0.404E+00 -.116E-02 -.548E-03 -.502E-03
-.419E+02 0.110E+03 -.516E+02 0.430E+02 -.110E+03 0.520E+02 -.104E+01 -.552E-01 -.342E+00 0.751E-03 -.152E-02 -.108E-02
0.414E+01 0.118E+03 -.368E+02 -.158E+01 -.115E+03 0.368E+02 -.252E+01 -.360E+01 -.819E-02 0.967E-03 -.793E-03 -.519E-03
-.140E+03 0.161E+03 -.116E+03 0.142E+03 -.162E+03 0.118E+03 -.231E+01 0.162E+01 -.161E+01 0.185E-02 -.138E-02 -.234E-02
-.501E+02 0.978E+02 -.590E+02 0.504E+02 -.989E+02 0.594E+02 -.294E+00 0.110E+01 -.361E+00 0.105E-02 -.450E-03 -.310E-02
0.115E+03 -.175E+02 0.541E+02 -.117E+03 0.174E+02 -.546E+02 0.118E+01 0.386E-01 0.455E+00 0.739E-03 0.157E-03 -.168E-02
0.202E+03 -.759E+02 0.113E+03 -.204E+03 0.776E+02 -.115E+03 0.236E+01 -.153E+01 0.159E+01 -.109E-03 0.891E-03 -.553E-03
0.974E+02 -.901E+01 0.436E+02 -.996E+02 0.528E+01 -.434E+02 0.202E+01 0.376E+01 -.269E+00 -.270E-03 0.783E-04 -.132E-02
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0.131E+03 -.212E+03 -.897E+01 -.132E+03 0.213E+03 0.861E+01 0.746E+00 -.148E+01 0.348E+00 -.178E-03 0.159E-02 -.921E-03
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0.849E+02 -.193E+03 0.876E+02 -.861E+02 0.194E+03 -.880E+02 0.119E+01 -.880E+00 0.397E+00 -.638E-04 0.314E-03 0.145E-02
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-.611E+02 0.396E+02 -.542E+02 0.625E+02 -.431E+02 0.584E+02 -.145E+01 0.357E+01 -.424E+01 -.174E-03 0.290E-05 -.164E-03
0.727E+02 0.104E+03 -.210E+01 -.769E+02 -.110E+03 0.221E+01 0.429E+01 0.612E+01 -.100E+00 0.103E-04 -.196E-04 -.285E-04
-.639E+02 -.224E+02 0.675E+02 0.677E+02 0.234E+02 -.717E+02 -.378E+01 -.103E+01 0.422E+01 -.123E-03 -.197E-03 -.189E-03
-----------------------------------------------------------------------------------------------
-.421E+01 0.240E+02 0.192E+02 0.568E-13 0.568E-13 -.284E-13 0.423E+01 -.240E+02 -.192E+02 0.704E-02 -.483E-02 -.984E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27949 5.51804 0.21868 -0.044226 0.005713 -0.001892
20.44500 6.44190 0.39181 -0.012309 -0.044010 -0.019375
21.46796 5.73809 1.04756 0.015673 -0.004365 0.052033
21.00779 4.33341 1.27325 0.037407 -0.118109 0.037407
22.67248 6.33549 1.40903 0.045279 -0.000296 0.020628
22.79521 7.67557 1.04872 -0.014039 0.023964 0.028546
21.79723 8.36683 0.35404 0.034500 -0.055894 0.022832
20.58205 7.77388 0.00960 0.032036 0.116881 0.004930
22.28951 9.74918 0.08665 -0.118423 0.034395 -0.068821
23.91893 8.61421 1.31688 -0.004330 -0.035293 -0.028832
24.41421 11.00255 0.65913 0.021893 -0.066218 0.004545
23.86282 12.28552 0.52846 -0.044783 0.021881 0.023238
24.69695 13.39889 0.45491 -0.061376 0.061481 -0.010475
26.08343 13.25470 0.51886 0.075645 0.029941 -0.000381
26.63419 11.98276 0.69383 0.050457 -0.049323 -0.042659
25.80776 10.86086 0.75207 0.088131 0.032280 -0.014693
27.78596 14.60063 39.45496 0.010875 -0.003358 0.050743
27.47466 15.53841 38.46676 -0.060228 0.021055 0.003557
28.39420 15.81035 37.45203 0.014056 -0.031660 0.008136
29.62333 15.14782 37.42046 -0.010577 -0.048070 0.042997
29.93779 14.23121 38.42541 -0.036410 -0.010894 0.023839
29.02828 13.96029 39.45296 0.023663 -0.037358 0.035610
19.70385 4.29693 0.76221 -0.012085 -0.007072 -0.009198
23.57296 9.84709 0.69474 0.016400 -0.004565 0.004913
26.85179 14.41551 0.48311 -0.005326 -0.010227 -0.062888
18.18064 5.74058 39.73377 0.047540 -0.009168 -0.008757
21.60725 3.39498 1.77855 -0.044644 0.120333 -0.008852
21.71206 10.62215 39.45549 0.067267 -0.015326 0.037927
24.93181 8.37896 1.95718 0.022553 0.005874 0.007059
23.45998 5.79325 1.93551 -0.006449 0.021932 0.001412
19.79280 8.31547 39.48795 -0.017403 0.023147 -0.024744
22.78588 12.41401 0.45810 -0.018027 0.009592 -0.000049
24.27432 14.39834 0.33925 -0.004956 -0.015769 0.009295
27.71289 11.85904 0.79284 -0.042174 -0.020525 -0.029356
26.25384 9.88003 0.90208 -0.026788 0.017376 -0.039697
26.51322 16.05364 38.51218 0.004967 -0.025737 -0.015996
28.15013 16.54166 36.68046 -0.038860 0.024919 -0.014398
30.90483 13.72605 38.41622 0.019715 -0.018296 0.025473
29.29592 13.27428 0.25836 -0.020256 0.022812 -0.030967
19.12002 3.46345 0.77605 0.004125 -0.005999 0.010416
30.33890 15.34432 36.62168 0.011488 0.043955 -0.023506
-----------------------------------------------------------------------------------
total drift: 0.026558 -0.003294 0.001681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4033515274 eV
energy without entropy= -292.4149795188 energy(sigma->0) = -292.40722752
d Force = 0.1001427E-03[-0.539E-04, 0.254E-03] d Energy = 0.1300615E-03-0.299E-04
d Force = 0.2413283E+00[ 0.246E+00, 0.237E+00] d Ewald = 0.2413282E+00 0.138E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7658717E-03 (-0.5083450E-01)
number of electron 140.0000014 magnetization
augmentation part 5.9261044 magnetization
free energy = -0.292404114948E+03 energy without entropy= -0.292415742053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5947296E-03 (-0.9678078E-03)
number of electron 140.0000014 magnetization
augmentation part 5.9255818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
1.1848
free energy = -0.292404709678E+03 energy without entropy= -0.292416334916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3341392E-04 (-0.3247508E-04)
number of electron 140.0000014 magnetization
augmentation part 5.9258330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
0.9746 2.1707
free energy = -0.292404676264E+03 energy without entropy= -0.292416301792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5194689E-04 (-0.1512646E-04)
number of electron 140.0000014 magnetization
augmentation part 5.9259587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.2465 1.0132 1.0132
free energy = -0.292404728211E+03 energy without entropy= -0.292416354141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7736726E-06 (-0.2198117E-05)
number of electron 140.0000014 magnetization
augmentation part 5.9259587 magnetization
free energy = -0.292404728985E+03 energy without entropy= -0.292416354536E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3605 2 -60.4470 3 -60.4394 4 -62.3524 5 -60.3301
6 -60.4437 7 -60.4565 8 -60.3431 9 -62.3490 10 -62.3370
11 -60.3792 12 -59.2584 13 -59.1515 14 -60.5346 15 -59.1999
16 -59.2630 17 -60.4288 18 -59.0289 19 -59.0560 20 -58.9583
21 -59.0694 22 -59.0955 23 -75.6077 24 -75.8382 25 -81.5567
26 -80.9575 27 -80.9496 28 -81.0046 29 -81.0043 30 -43.1863
31 -43.1995 32 -42.3955 33 -42.4279 34 -42.5595 35 -42.3847
36 -42.3475 37 -42.2930 38 -42.3123 39 -42.5030 40 -45.4525
41 -42.2442
E-fermi : -5.7093 XC(G=0): -0.1214 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4167 2.00000
2 -27.3540 2.00000
3 -26.9398 2.00000
4 -26.9254 2.00000
5 -26.8775 2.00000
6 -24.7399 2.00000
7 -24.5375 2.00000
8 -22.8557 2.00000
9 -21.7958 2.00000
10 -21.4098 2.00000
11 -20.6951 2.00000
12 -20.1132 2.00000
13 -19.2884 2.00000
14 -18.9677 2.00000
15 -18.7204 2.00000
16 -18.5254 2.00000
17 -17.6429 2.00000
18 -17.6167 2.00000
19 -16.8117 2.00000
20 -16.1246 2.00000
21 -15.9501 2.00000
22 -15.3813 2.00000
23 -15.2665 2.00000
24 -15.1315 2.00000
25 -14.9747 2.00000
26 -14.4024 2.00000
27 -13.7813 2.00000
28 -13.6813 2.00000
29 -13.2753 2.00000
30 -12.8821 2.00000
31 -12.5232 2.00000
32 -12.4114 2.00000
33 -12.2177 2.00000
34 -11.9396 2.00000
35 -11.8920 2.00000
36 -11.8221 2.00000
37 -11.8088 2.00000
38 -11.5047 2.00000
39 -11.4222 2.00000
40 -11.2226 2.00000
41 -11.1595 2.00000
42 -11.0138 2.00000
43 -10.9923 2.00000
44 -10.8177 2.00000
45 -10.6766 2.00000
46 -10.5758 2.00000
47 -10.4526 2.00000
48 -10.4084 2.00000
49 -10.3487 2.00000
50 -10.1539 2.00000
51 -10.0760 2.00000
52 -9.8580 2.00000
53 -9.4923 2.00000
54 -9.1415 2.00000
55 -9.0243 2.00000
56 -8.8483 2.00000
57 -8.5545 2.00000
58 -8.0120 2.00000
59 -7.8504 2.00000
60 -7.7571 2.00000
61 -7.6081 2.00000
62 -7.3976 2.00000
63 -7.2645 2.00000
64 -7.1437 2.00000
65 -6.7636 2.00000
66 -6.7160 2.00000
67 -6.6589 2.00000
68 -6.5687 2.00000
69 -6.3489 2.00006
70 -5.8776 1.99994
71 -4.2628 -0.00000
72 -3.2453 -0.00000
73 -2.9467 -0.00000
74 -1.7135 -0.00000
75 -1.5515 -0.00000
76 -1.4008 -0.00000
77 -1.3379 -0.00000
78 -0.8019 -0.00000
79 -0.5993 -0.00000
80 -0.4464 -0.00000
81 -0.2470 0.00000
82 -0.1800 0.00000
83 -0.1515 0.00000
84 -0.1050 0.00000
85 -0.0523 0.00000
86 -0.0321 0.00000
87 0.0129 0.00000
88 0.0461 0.00000
89 0.0800 0.00000
90 0.0994 0.00000
91 0.1060 0.00000
92 0.1147 0.00000
93 0.1212 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.009 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.004 -4.289 -0.073 -0.183 -0.561 -0.013 -0.042 -0.126
-4.289 2.197 0.098 0.105 0.370 0.009 0.027 0.080
-0.073 0.098 1.595 -0.145 0.005 0.149 -0.027 -0.011
-0.183 0.105 -0.145 1.274 0.298 -0.027 0.102 0.050
-0.561 0.370 0.005 0.298 1.898 -0.011 0.050 0.196
-0.013 0.009 0.149 -0.027 -0.011 0.015 -0.004 -0.003
-0.042 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.126 0.080 -0.011 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10159.62738 11706.62176 253.00081 4919.46859 -3558.79300 806.72321
Hartree 11079.53729 12758.98527 3215.27444 4711.92470 -2672.74703 344.46501
E(xc) -555.12707 -556.26857 -564.20833 -0.25726 -4.11124 2.45997
Local -22737.59454-26007.88586 -5118.00012 -9662.72182 6154.72144 -1107.04107
n-local -260.90755 -259.27543 -247.41998 3.55983 6.46987 -8.24249
augment 27.57184 29.50170 27.15333 1.66131 0.57904 0.18684
Kinetic 2278.47090 2319.59668 2425.11268 25.62079 73.46890 -38.05460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0218893 -7.3245857 -7.6873077 -0.7438795 -0.4120264 0.4968743
in kB -0.1757861 -0.1833638 -0.1924442 -0.0186223 -0.0103147 0.0124388
external PRESSURE = -0.1838647 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.333E+02 -.108E+03 -.404E+02 -.335E+02 -.253E+01 -.356E+01 0.203E+00 -.574E-03 -.164E-02 -.102E-02
0.120E+03 -.130E+01 0.522E+02 -.121E+03 0.227E+01 -.527E+02 0.312E+00 -.100E+01 0.403E+00 -.270E-03 -.851E-03 0.796E-03
-.418E+02 0.110E+03 -.516E+02 0.429E+02 -.110E+03 0.520E+02 -.103E+01 -.575E-01 -.338E+00 -.182E-02 -.732E-03 0.234E-02
0.444E+01 0.118E+03 -.366E+02 -.192E+01 -.114E+03 0.366E+02 -.251E+01 -.359E+01 -.636E-02 -.105E-02 -.168E-02 0.143E-02
-.140E+03 0.161E+03 -.117E+03 0.142E+03 -.162E+03 0.118E+03 -.231E+01 0.163E+01 -.162E+01 -.323E-02 0.621E-03 0.385E-02
-.500E+02 0.977E+02 -.592E+02 0.502E+02 -.988E+02 0.596E+02 -.303E+00 0.111E+01 -.369E+00 -.289E-02 0.468E-03 0.424E-02
0.115E+03 -.175E+02 0.540E+02 -.117E+03 0.174E+02 -.544E+02 0.117E+01 0.559E-01 0.448E+00 -.274E-02 0.464E-03 0.210E-02
0.202E+03 -.759E+02 0.114E+03 -.205E+03 0.775E+02 -.115E+03 0.237E+01 -.154E+01 0.159E+01 -.613E-03 0.577E-03 0.668E-03
0.975E+02 -.876E+01 0.432E+02 -.996E+02 0.499E+01 -.430E+02 0.202E+01 0.377E+01 -.274E+00 -.299E-02 0.136E-02 0.682E-03
-.326E+02 0.814E+02 -.591E+02 0.297E+02 -.847E+02 0.588E+02 0.286E+01 0.324E+01 0.288E+00 -.305E-02 0.844E-03 0.296E-02
-.214E+02 -.476E+02 -.151E+02 0.252E+02 0.530E+02 0.149E+02 -.389E+01 -.539E+01 0.247E+00 -.712E-03 0.878E-03 0.101E-02
0.161E+03 -.154E+03 -.139E+02 -.164E+03 0.155E+03 0.140E+02 0.222E+01 -.111E+01 -.877E-01 -.208E-02 0.190E-02 0.321E-02
0.131E+03 -.212E+03 -.928E+01 -.132E+03 0.213E+03 0.893E+01 0.748E+00 -.149E+01 0.339E+00 -.161E-02 0.117E-02 0.832E-03
-.656E+01 -.537E+02 -.469E+02 0.276E+01 0.482E+02 0.466E+02 0.386E+01 0.556E+01 0.294E+00 -.261E-03 -.107E-02 -.352E-02
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-.174E+03 0.100E+03 -.260E+02 0.175E+03 -.102E+03 0.260E+02 -.161E+01 0.190E+01 -.444E-01 0.174E-02 0.511E-03 -.483E-02
-.728E+02 -.901E+02 0.127E+02 0.772E+02 0.909E+02 -.181E+02 -.437E+01 -.792E+00 0.543E+01 0.138E-02 0.374E-03 -.242E-02
0.850E+02 -.193E+03 0.877E+02 -.862E+02 0.193E+03 -.881E+02 0.120E+01 -.887E+00 0.386E+00 -.984E-03 0.100E-04 -.208E-02
-.131E+02 -.181E+03 0.182E+03 0.132E+02 0.181E+03 -.183E+03 -.824E-01 -.730E+00 0.890E+00 -.785E-03 0.426E-03 -.718E-04
-.177E+03 -.764E+02 0.176E+03 0.178E+03 0.766E+02 -.177E+03 -.695E+00 -.233E+00 0.895E+00 0.118E-02 0.241E-02 0.224E-02
-.243E+03 0.436E+02 0.442E+02 0.244E+03 -.439E+02 -.446E+02 -.105E+01 0.249E+00 0.397E+00 0.204E-02 0.285E-02 0.228E-02
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0.207E+03 0.294E+03 -.789E+01 -.208E+03 -.296E+03 0.812E+01 0.140E+01 0.185E+01 -.239E+00 0.169E-02 -.142E-02 0.885E-04
-.236E+02 -.549E+02 -.150E+02 0.246E+02 0.568E+02 0.153E+02 -.962E+00 -.187E+01 -.325E+00 -.337E-02 0.169E-03 0.513E-02
-.262E+02 -.288E+03 -.228E+03 0.202E+02 0.319E+03 0.256E+03 0.599E+01 -.310E+02 -.284E+02 -.699E-04 -.292E-03 -.432E-02
0.470E+03 0.583E+01 0.179E+03 -.520E+03 0.520E+01 -.202E+03 0.504E+02 -.110E+02 0.225E+02 0.999E-03 -.268E-02 -.659E-02
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0.322E+03 -.294E+03 0.277E+03 -.349E+03 0.333E+03 -.306E+03 0.271E+02 -.392E+02 0.293E+02 -.614E-03 -.103E-02 -.227E-02
-.373E+03 0.189E+03 -.305E+03 0.419E+03 -.201E+03 0.335E+03 -.460E+02 0.116E+02 -.297E+02 -.715E-02 0.231E-02 0.406E-02
-.664E+02 0.603E+02 -.499E+02 0.707E+02 -.632E+02 0.528E+02 -.426E+01 0.294E+01 -.286E+01 -.607E-03 -.922E-04 0.371E-03
0.807E+02 -.413E+02 0.486E+02 -.850E+02 0.443E+02 -.514E+02 0.429E+01 -.295E+01 0.284E+01 -.353E-03 0.235E-03 0.279E-04
0.820E+02 -.547E+02 -.297E+01 -.879E+02 0.554E+02 0.251E+01 0.590E+01 -.681E+00 0.452E+00 -.457E-03 0.310E-03 0.355E-03
0.519E+02 -.903E+02 0.260E+01 -.541E+02 0.956E+02 -.320E+01 0.222E+01 -.530E+01 0.608E+00 -.282E-03 0.348E-03 0.530E-04
-.904E+02 0.271E+02 -.216E+02 0.960E+02 -.278E+02 0.221E+02 -.571E+01 0.673E+00 -.516E+00 0.215E-03 -.622E-05 -.856E-03
-.736E+02 0.602E+02 -.803E+01 0.759E+02 -.656E+02 0.890E+01 -.241E+01 0.535E+01 -.903E+00 0.273E-03 0.382E-03 -.690E-03
0.614E+02 -.691E+02 0.178E+02 -.665E+02 0.718E+02 -.176E+02 0.507E+01 -.272E+01 -.254E+00 0.548E-04 -.449E-04 -.259E-03
0.917E+01 -.665E+02 0.681E+02 -.105E+02 0.704E+02 -.722E+02 0.128E+01 -.385E+01 0.408E+01 -.668E-04 -.414E-04 0.997E-04
-.896E+02 0.307E+02 0.820E+01 0.947E+02 -.334E+02 -.823E+01 -.510E+01 0.265E+01 0.683E-01 0.190E-03 0.277E-03 0.325E-03
-.611E+02 0.395E+02 -.543E+02 0.626E+02 -.431E+02 0.585E+02 -.145E+01 0.358E+01 -.425E+01 0.315E-03 0.180E-03 -.418E-04
0.726E+02 0.104E+03 -.194E+01 -.768E+02 -.110E+03 0.203E+01 0.428E+01 0.612E+01 -.869E-01 0.171E-03 -.868E-04 0.313E-05
-.639E+02 -.225E+02 0.674E+02 0.676E+02 0.236E+02 -.716E+02 -.377E+01 -.104E+01 0.420E+01 0.251E-03 0.221E-03 0.146E-03
-----------------------------------------------------------------------------------------------
-.404E+01 0.240E+02 0.192E+02 0.000E+00 0.597E-12 -.142E-13 0.410E+01 -.240E+02 -.192E+02 -.294E-01 0.113E-01 0.701E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27958 5.51685 0.21797 0.008977 0.023180 0.011671
20.44543 6.44166 0.39180 -0.048312 -0.032471 -0.035341
21.46747 5.73875 1.04838 0.022962 -0.036764 0.065496
21.00774 4.33303 1.27432 0.010480 -0.012964 -0.002731
22.67169 6.33557 1.41152 0.039223 0.004602 0.015743
22.79450 7.67535 1.05119 -0.028697 0.027105 0.020235
21.79665 8.36611 0.35537 0.040452 -0.032429 0.017101
20.58186 7.77409 0.00932 0.034105 0.088755 0.014278
22.28882 9.74869 0.08741 -0.062853 -0.005089 -0.029198
23.91730 8.61398 1.31935 0.017979 -0.011158 -0.032157
24.41441 11.00213 0.66068 0.000025 -0.067985 -0.000269
23.86213 12.28536 0.53101 -0.018964 0.001481 0.027171
24.69641 13.39857 0.45594 -0.046232 0.046349 -0.013466
26.08341 13.25354 0.51674 0.053831 0.037181 0.005416
26.63417 11.98125 0.68960 0.062072 -0.020421 -0.045955
25.80837 10.85986 0.74964 0.057783 0.011059 -0.009697
27.78617 14.60042 39.45397 0.006149 0.005460 0.055734
27.47372 15.53816 38.46591 -0.029094 0.006675 -0.009057
28.39371 15.81080 37.45151 0.010687 -0.024135 0.002723
29.62400 15.15015 37.42157 0.008358 -0.036575 0.006214
29.93907 14.23366 38.42627 -0.034263 -0.009412 0.019404
29.02943 13.96183 39.45339 0.011800 -0.023098 0.009617
19.70447 4.29669 0.76243 -0.037059 -0.040238 -0.011864
23.57217 9.84678 0.69751 0.006344 0.004607 -0.006960
26.85175 14.41429 0.48151 -0.008033 -0.013469 -0.060692
18.18168 5.73894 39.73208 0.014232 -0.004655 -0.020737
21.60730 3.39672 1.77998 0.000055 0.036764 0.030569
21.71404 10.62112 39.45495 0.029130 0.025458 0.005666
24.93095 8.37979 1.95875 0.031144 -0.008494 0.020134
23.45812 5.79342 1.93912 0.000514 0.017034 0.004192
19.79307 8.31551 39.48684 -0.016457 0.023117 -0.024222
22.78515 12.41353 0.46306 -0.022387 0.011046 -0.000804
24.27350 14.39760 0.34046 -0.004825 -0.005142 0.011052
27.71304 11.85818 0.78434 -0.032460 -0.024415 -0.024297
26.25421 9.87860 0.89820 -0.027123 0.019513 -0.039749
26.51225 16.05223 38.50975 -0.012805 -0.020621 -0.010387
28.14862 16.54079 36.67825 -0.032730 0.015906 0.000720
30.90641 13.72898 38.41615 0.018573 -0.016253 0.030449
29.29708 13.27653 0.25823 -0.015062 0.005040 -0.009643
19.12159 3.46223 0.77443 0.006596 0.001759 0.011528
30.34088 15.34861 36.62290 -0.014111 0.033696 0.002112
-----------------------------------------------------------------------------------
total drift: 0.027257 -0.005648 0.001424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4047289846 eV
energy without entropy= -292.4163545361 energy(sigma->0) = -292.40860417
d Force = 0.1375581E-02[ 0.991E-03, 0.176E-02] d Energy = 0.1377457E-02-0.188E-05
d Force =-0.8644809E+00[-0.851E+00,-0.878E+00] d Ewald =-0.8644811E+00 0.218E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001377 1 .order -0.001376 -0.001760 -0.000991
(g-gl).g = 0.856E-02 g.g = 0.837E-02 gl.gl = 0.767E-02
g(Force) = 0.837E-02 g(Stress)= 0.000E+00 ortho = 0.390E-03
gamma = 1.11675
trial = 0.19983
opt step = 0.45722 (harmonic = 0.45722) maximal distance =0.01135763
next E = -292.405365 (d E = -0.00201)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3041368E-03 (-0.8454863E-01)
number of electron 140.0000006 magnetization
augmentation part 5.9275768 magnetization
free energy = -0.292404424074E+03 energy without entropy= -0.292416048216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1017120E-02 (-0.1620405E-02)
number of electron 140.0000006 magnetization
augmentation part 5.9269121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
1.1773
free energy = -0.292405441195E+03 energy without entropy= -0.292417063306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5618592E-04 (-0.5295079E-04)
number of electron 140.0000006 magnetization
augmentation part 5.9272596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
0.9673 2.1939
free energy = -0.292405385009E+03 energy without entropy= -0.292417007560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8967494E-04 (-0.2588577E-04)
number of electron 140.0000006 magnetization
augmentation part 5.9274363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
2.2525 1.0132 1.0132
free energy = -0.292405474684E+03 energy without entropy= -0.292417097634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1503625E-05 (-0.4096848E-05)
number of electron 140.0000006 magnetization
augmentation part 5.9274363 magnetization
free energy = -0.292405476187E+03 energy without entropy= -0.292417098637E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3608 2 -60.4436 3 -60.4338 4 -62.3529 5 -60.3262
6 -60.4407 7 -60.4534 8 -60.3411 9 -62.3457 10 -62.3276
11 -60.3753 12 -59.2573 13 -59.1496 14 -60.5336 15 -59.1970
16 -59.2615 17 -60.4294 18 -59.0290 19 -59.0570 20 -58.9595
21 -59.0699 22 -59.0952 23 -75.6074 24 -75.8253 25 -81.5565
26 -80.9610 27 -80.9591 28 -81.0090 29 -80.9934 30 -43.1880
31 -43.2014 32 -42.3985 33 -42.4295 34 -42.5600 35 -42.3826
36 -42.3552 37 -42.2876 38 -42.3124 39 -42.5129 40 -45.4483
41 -42.2311
E-fermi : -5.7040 XC(G=0): -0.1235 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4181 2.00000
2 -27.3688 2.00000
3 -26.9442 2.00000
4 -26.9263 2.00000
5 -26.8972 2.00000
6 -24.7296 2.00000
7 -24.5435 2.00000
8 -22.8540 2.00000
9 -21.7923 2.00000
10 -21.4082 2.00000
11 -20.6901 2.00000
12 -20.1126 2.00000
13 -19.2834 2.00000
14 -18.9686 2.00000
15 -18.7220 2.00000
16 -18.5213 2.00000
17 -17.6374 2.00000
18 -17.6112 2.00000
19 -16.8056 2.00000
20 -16.1204 2.00000
21 -15.9478 2.00000
22 -15.3805 2.00000
23 -15.2676 2.00000
24 -15.1304 2.00000
25 -14.9713 2.00000
26 -14.4000 2.00000
27 -13.7788 2.00000
28 -13.6799 2.00000
29 -13.2701 2.00000
30 -12.8807 2.00000
31 -12.5202 2.00000
32 -12.4083 2.00000
33 -12.2204 2.00000
34 -11.9398 2.00000
35 -11.8927 2.00000
36 -11.8220 2.00000
37 -11.8032 2.00000
38 -11.5038 2.00000
39 -11.4227 2.00000
40 -11.2216 2.00000
41 -11.1604 2.00000
42 -11.0150 2.00000
43 -10.9918 2.00000
44 -10.8163 2.00000
45 -10.6746 2.00000
46 -10.5784 2.00000
47 -10.4544 2.00000
48 -10.4121 2.00000
49 -10.3555 2.00000
50 -10.1504 2.00000
51 -10.0750 2.00000
52 -9.8624 2.00000
53 -9.4911 2.00000
54 -9.1407 2.00000
55 -9.0184 2.00000
56 -8.8477 2.00000
57 -8.5556 2.00000
58 -8.0074 2.00000
59 -7.8535 2.00000
60 -7.7562 2.00000
61 -7.6076 2.00000
62 -7.4015 2.00000
63 -7.2649 2.00000
64 -7.1420 2.00000
65 -6.7640 2.00000
66 -6.7159 2.00000
67 -6.6568 2.00000
68 -6.5694 2.00000
69 -6.3475 2.00005
70 -5.8724 1.99995
71 -4.2553 -0.00000
72 -3.2411 -0.00000
73 -2.9380 -0.00000
74 -1.7106 -0.00000
75 -1.5498 -0.00000
76 -1.4019 -0.00000
77 -1.3375 -0.00000
78 -0.8022 -0.00000
79 -0.5991 -0.00000
80 -0.4468 -0.00000
81 -0.2472 0.00000
82 -0.1785 0.00000
83 -0.1471 0.00000
84 -0.1004 0.00000
85 -0.0544 0.00000
86 -0.0347 0.00000
87 0.0107 0.00000
88 0.0468 0.00000
89 0.0783 0.00000
90 0.0973 0.00000
91 0.1047 0.00000
92 0.1128 0.00000
93 0.1191 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.009 0.012 -0.010 0.010 8.962 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.014 -4.295 -0.074 -0.185 -0.565 -0.013 -0.043 -0.127
-4.295 2.201 0.098 0.107 0.373 0.010 0.027 0.081
-0.074 0.098 1.595 -0.146 0.005 0.148 -0.027 -0.011
-0.185 0.107 -0.146 1.276 0.300 -0.027 0.102 0.050
-0.565 0.373 0.005 0.300 1.899 -0.011 0.050 0.197
-0.013 0.010 0.148 -0.027 -0.011 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.127 0.081 -0.011 0.050 0.197 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10158.13550 11704.60541 257.58255 4922.60067 -3561.27802 807.31157
Hartree 11078.31584 12758.02902 3218.66519 4714.60762 -2674.48751 344.64245
E(xc) -555.14912 -556.29587 -564.22285 -0.25371 -4.11372 2.46027
Local -22734.80651-26004.95811 -5125.85536 -9668.56404 6158.81403 -1107.67435
n-local -260.91772 -259.30607 -247.46915 3.55765 6.48641 -8.25381
augment 27.57253 29.50710 27.16128 1.65750 0.58049 0.18369
Kinetic 2278.53451 2319.85444 2425.12758 25.59160 73.49689 -38.06562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9151164 -7.1642321 -7.6109117 -0.8027186 -0.5014357 0.6041968
in kB -0.1731132 -0.1793495 -0.1905317 -0.0200953 -0.0125530 0.0151255
external PRESSURE = -0.1809981 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.440E+02 0.333E+02 -.107E+03 -.404E+02 -.334E+02 -.252E+01 -.356E+01 0.204E+00 -.918E-03 -.217E-02 -.131E-02
0.120E+03 -.129E+01 0.526E+02 -.121E+03 0.227E+01 -.530E+02 0.301E+00 -.996E+00 0.402E+00 -.575E-03 -.122E-02 0.998E-03
-.416E+02 0.110E+03 -.516E+02 0.427E+02 -.110E+03 0.520E+02 -.102E+01 -.613E-01 -.335E+00 -.249E-02 -.125E-02 0.298E-02
0.483E+01 0.118E+03 -.364E+02 -.235E+01 -.114E+03 0.363E+02 -.251E+01 -.357E+01 -.429E-02 -.131E-02 -.265E-02 0.184E-02
-.140E+03 0.160E+03 -.117E+03 0.142E+03 -.162E+03 0.119E+03 -.231E+01 0.164E+01 -.162E+01 -.442E-02 0.449E-03 0.491E-02
-.498E+02 0.976E+02 -.595E+02 0.501E+02 -.987E+02 0.599E+02 -.314E+00 0.112E+01 -.379E+00 -.399E-02 0.378E-03 0.539E-02
0.115E+03 -.175E+02 0.538E+02 -.116E+03 0.175E+02 -.543E+02 0.117E+01 0.783E-01 0.438E+00 -.389E-02 0.447E-03 0.267E-02
0.202E+03 -.758E+02 0.114E+03 -.205E+03 0.774E+02 -.115E+03 0.237E+01 -.156E+01 0.160E+01 -.119E-02 0.681E-03 0.801E-03
0.975E+02 -.845E+01 0.428E+02 -.995E+02 0.461E+01 -.425E+02 0.203E+01 0.378E+01 -.281E+00 -.416E-02 0.186E-02 0.891E-03
-.323E+02 0.815E+02 -.597E+02 0.295E+02 -.847E+02 0.594E+02 0.287E+01 0.326E+01 0.280E+00 -.405E-02 0.103E-02 0.364E-02
-.214E+02 -.476E+02 -.156E+02 0.253E+02 0.530E+02 0.153E+02 -.390E+01 -.539E+01 0.243E+00 -.114E-02 0.123E-02 0.117E-02
0.161E+03 -.154E+03 -.145E+02 -.164E+03 0.155E+03 0.146E+02 0.223E+01 -.111E+01 -.857E-01 -.291E-02 0.261E-02 0.401E-02
0.131E+03 -.212E+03 -.968E+01 -.132E+03 0.213E+03 0.934E+01 0.752E+00 -.150E+01 0.327E+00 -.223E-02 0.182E-02 0.105E-02
-.650E+01 -.536E+02 -.464E+02 0.268E+01 0.481E+02 0.461E+02 0.385E+01 0.557E+01 0.303E+00 -.183E-03 -.840E-03 -.437E-02
-.202E+03 0.548E+02 -.534E+02 0.204E+03 -.552E+02 0.539E+02 -.141E+01 0.420E+00 -.591E+00 0.153E-02 -.141E-02 -.915E-02
-.174E+03 0.101E+03 -.254E+02 0.175E+03 -.103E+03 0.254E+02 -.162E+01 0.190E+01 -.286E-01 0.218E-02 0.737E-03 -.631E-02
-.729E+02 -.900E+02 0.129E+02 0.772E+02 0.908E+02 -.182E+02 -.437E+01 -.789E+00 0.543E+01 0.177E-02 0.793E-03 -.292E-02
0.851E+02 -.192E+03 0.877E+02 -.864E+02 0.193E+03 -.881E+02 0.122E+01 -.896E+00 0.371E+00 -.131E-02 0.217E-03 -.274E-02
-.130E+02 -.181E+03 0.182E+03 0.131E+02 0.181E+03 -.183E+03 -.797E-01 -.726E+00 0.883E+00 -.104E-02 0.572E-03 -.175E-03
-.177E+03 -.767E+02 0.176E+03 0.178E+03 0.769E+02 -.177E+03 -.680E+00 -.224E+00 0.872E+00 0.151E-02 0.308E-02 0.286E-02
-.243E+03 0.434E+02 0.440E+02 0.244E+03 -.436E+02 -.444E+02 -.105E+01 0.250E+00 0.387E+00 0.277E-02 0.365E-02 0.285E-02
-.188E+03 0.581E+02 -.746E+02 0.189E+03 -.588E+02 0.754E+02 -.909E+00 0.659E+00 -.850E+00 0.283E-02 0.209E-02 0.105E-02
0.207E+03 0.294E+03 -.797E+01 -.208E+03 -.296E+03 0.825E+01 0.141E+01 0.182E+01 -.297E+00 0.218E-02 -.231E-02 0.655E-04
-.233E+02 -.554E+02 -.157E+02 0.242E+02 0.573E+02 0.161E+02 -.923E+00 -.190E+01 -.360E+00 -.442E-02 0.377E-03 0.653E-02
-.261E+02 -.288E+03 -.228E+03 0.201E+02 0.319E+03 0.256E+03 0.601E+01 -.310E+02 -.284E+02 0.470E-04 0.315E-03 -.508E-02
0.470E+03 0.603E+01 0.180E+03 -.520E+03 0.500E+01 -.202E+03 0.504E+02 -.110E+02 0.226E+02 0.876E-03 -.331E-02 -.859E-02
-.159E+03 0.437E+03 -.192E+03 0.187E+03 -.480E+03 0.215E+03 -.284E+02 0.427E+02 -.235E+02 -.565E-02 0.356E-02 0.386E-02
0.321E+03 -.294E+03 0.278E+03 -.348E+03 0.334E+03 -.308E+03 0.270E+02 -.393E+02 0.295E+02 -.172E-02 -.738E-03 -.321E-02
-.373E+03 0.189E+03 -.305E+03 0.419E+03 -.200E+03 0.335E+03 -.460E+02 0.115E+02 -.296E+02 -.942E-02 0.284E-02 0.497E-02
-.664E+02 0.603E+02 -.501E+02 0.707E+02 -.632E+02 0.529E+02 -.426E+01 0.294E+01 -.287E+01 -.834E-03 -.245E-03 0.483E-03
0.807E+02 -.413E+02 0.486E+02 -.850E+02 0.442E+02 -.515E+02 0.429E+01 -.295E+01 0.285E+01 -.572E-03 0.327E-03 0.151E-04
0.820E+02 -.547E+02 -.328E+01 -.879E+02 0.554E+02 0.284E+01 0.590E+01 -.679E+00 0.435E+00 -.663E-03 0.451E-03 0.437E-03
0.519E+02 -.904E+02 0.255E+01 -.541E+02 0.957E+02 -.315E+01 0.222E+01 -.531E+01 0.609E+00 -.388E-03 0.529E-03 0.633E-04
-.904E+02 0.272E+02 -.211E+02 0.961E+02 -.279E+02 0.216E+02 -.572E+01 0.669E+00 -.486E+00 0.350E-03 0.505E-04 -.113E-02
-.735E+02 0.603E+02 -.778E+01 0.759E+02 -.657E+02 0.863E+01 -.241E+01 0.535E+01 -.893E+00 0.364E-03 0.505E-03 -.930E-03
0.615E+02 -.690E+02 0.179E+02 -.666E+02 0.717E+02 -.177E+02 0.509E+01 -.272E+01 -.242E+00 0.626E-04 -.278E-04 -.332E-03
0.925E+01 -.663E+02 0.682E+02 -.106E+02 0.702E+02 -.723E+02 0.129E+01 -.383E+01 0.408E+01 -.103E-03 -.631E-04 0.125E-03
-.896E+02 0.306E+02 0.824E+01 0.947E+02 -.333E+02 -.827E+01 -.510E+01 0.265E+01 0.763E-01 0.262E-03 0.349E-03 0.414E-03
-.611E+02 0.395E+02 -.543E+02 0.626E+02 -.431E+02 0.586E+02 -.146E+01 0.359E+01 -.427E+01 0.456E-03 0.255E-03 -.507E-04
0.724E+02 0.104E+03 -.172E+01 -.767E+02 -.110E+03 0.180E+01 0.426E+01 0.612E+01 -.695E-01 0.224E-03 -.224E-03 0.562E-06
-.639E+02 -.226E+02 0.672E+02 0.676E+02 0.237E+02 -.713E+02 -.376E+01 -.104E+01 0.418E+01 0.322E-03 0.276E-03 0.194E-03
-----------------------------------------------------------------------------------------------
-.386E+01 0.241E+02 0.192E+02 0.156E-12 -.178E-13 -.298E-12 0.394E+01 -.241E+02 -.192E+02 -.419E-01 0.150E-01 0.799E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.27970 5.51531 0.21704 0.078287 0.044971 0.029317
20.44599 6.44134 0.39178 -0.093714 -0.017934 -0.055833
21.46685 5.73961 1.04944 0.032222 -0.078385 0.081516
21.00767 4.33253 1.27570 -0.026825 0.123905 -0.054581
22.67067 6.33567 1.41472 0.029282 0.010969 0.010713
22.79359 7.67507 1.05437 -0.048882 0.031838 0.011466
21.79591 8.36518 0.35708 0.047885 -0.002125 0.009376
20.58162 7.77437 0.00897 0.036941 0.052096 0.027396
22.28794 9.74807 0.08839 0.008362 -0.056190 0.021976
23.91519 8.61369 1.32254 0.047613 0.019297 -0.033021
24.41468 11.00159 0.66268 -0.025762 -0.070447 -0.006934
23.86124 12.28516 0.53429 0.012983 -0.025284 0.032714
24.69571 13.39816 0.45725 -0.026272 0.025559 -0.016323
26.08338 13.25204 0.51402 0.026063 0.043420 0.010876
26.63414 11.97930 0.68415 0.077294 0.017710 -0.055471
25.80915 10.85857 0.74651 0.017439 -0.014119 -0.005618
27.78644 14.60015 39.45270 0.002172 0.015733 0.060220
27.47252 15.53784 38.46482 0.010415 -0.011585 -0.026171
28.39309 15.81139 37.45084 0.006449 -0.015029 -0.004025
29.62487 15.15314 37.42301 0.036502 -0.020032 -0.039344
29.94071 14.23681 38.42737 -0.029985 -0.008935 0.015503
29.03092 13.96382 39.45395 -0.001322 -0.002714 -0.023436
19.70525 4.29638 0.76272 -0.068567 -0.083620 -0.015101
23.57114 9.84637 0.70107 -0.007776 0.015421 -0.018608
26.85170 14.41271 0.47945 -0.011703 -0.017067 -0.057758
18.18301 5.73682 39.72992 -0.028938 0.001110 -0.037923
21.60738 3.39897 1.78181 0.056541 -0.070473 0.082366
21.71659 10.61978 39.45426 -0.019352 0.077829 -0.037362
24.92983 8.38087 1.96077 0.039612 -0.026241 0.037573
23.45573 5.79363 1.94376 0.008826 0.011022 0.008129
19.79341 8.31555 39.48542 -0.015553 0.023144 -0.023838
22.78422 12.41292 0.46945 -0.028090 0.012970 -0.001215
24.27245 14.39664 0.34202 -0.004919 0.008632 0.013413
27.71323 11.85708 0.77339 -0.021001 -0.029397 -0.019326
26.25468 9.87677 0.89320 -0.027833 0.022588 -0.040542
26.51100 16.05041 38.50661 -0.035560 -0.014423 -0.003626
28.14666 16.53966 36.67539 -0.024895 0.004092 0.020289
30.90845 13.73276 38.41606 0.017121 -0.013164 0.037072
29.29858 13.27941 0.25806 -0.008304 -0.017886 0.018157
19.12362 3.46067 0.77235 0.010067 0.011870 0.012954
30.34343 15.35412 36.62446 -0.046824 0.020875 0.035031
-----------------------------------------------------------------------------------
total drift: 0.035899 -0.007937 0.003728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4054761872 eV
energy without entropy= -292.4170986374 energy(sigma->0) = -292.40935034
d Force = 0.7140371E-03[ 0.152E-03, 0.128E-02] d Energy = 0.7472026E-03-0.332E-04
d Force =-0.1073908E+01[-0.105E+01,-0.110E+01] d Ewald =-0.1073908E+01 0.603E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6835290E-03 (-0.7053113E-01)
number of electron 140.0000000 magnetization
augmentation part 5.9267327 magnetization
free energy = -0.292406158213E+03 energy without entropy= -0.292417778560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8486875E-03 (-0.1346516E-02)
number of electron 140.0000000 magnetization
augmentation part 5.9262607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
1.1839
free energy = -0.292407006900E+03 energy without entropy= -0.292418626119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3866686E-04 (-0.4772879E-04)
number of electron 140.0000000 magnetization
augmentation part 5.9263243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
0.9875 2.1195
free energy = -0.292406968233E+03 energy without entropy= -0.292418587962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7868397E-04 (-0.1844073E-04)
number of electron 140.0000000 magnetization
augmentation part 5.9263863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
2.2579 1.0325 1.0325
free energy = -0.292407046917E+03 energy without entropy= -0.292418667389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6692120E-05 (-0.2602662E-05)
number of electron 140.0000000 magnetization
augmentation part 5.9263863 magnetization
free energy = -0.292407053609E+03 energy without entropy= -0.292418673784E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3620 2 -60.4494 3 -60.4384 4 -62.3514 5 -60.3297
6 -60.4456 7 -60.4585 8 -60.3470 9 -62.3461 10 -62.3253
11 -60.3741 12 -59.2579 13 -59.1491 14 -60.5370 15 -59.1953
16 -59.2621 17 -60.4318 18 -59.0290 19 -59.0574 20 -58.9595
21 -59.0706 22 -59.0949 23 -75.6104 24 -75.8247 25 -81.5648
26 -80.9573 27 -80.9504 28 -81.0073 29 -80.9887 30 -43.1941
31 -43.2006 32 -42.3947 33 -42.4352 34 -42.5709 35 -42.3866
36 -42.3575 37 -42.2819 38 -42.3072 39 -42.5176 40 -45.4656
41 -42.2309
E-fermi : -5.6990 XC(G=0): -0.1229 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4122 2.00000
2 -27.3577 2.00000
3 -26.9421 2.00000
4 -26.9354 2.00000
5 -26.8808 2.00000
6 -24.7266 2.00000
7 -24.5411 2.00000
8 -22.8571 2.00000
9 -21.7872 2.00000
10 -21.4068 2.00000
11 -20.6933 2.00000
12 -20.1170 2.00000
13 -19.2849 2.00000
14 -18.9676 2.00000
15 -18.7232 2.00000
16 -18.5224 2.00000
17 -17.6411 2.00000
18 -17.6130 2.00000
19 -16.8036 2.00000
20 -16.1262 2.00000
21 -15.9465 2.00000
22 -15.3800 2.00000
23 -15.2702 2.00000
24 -15.1314 2.00000
25 -14.9727 2.00000
26 -14.4012 2.00000
27 -13.7822 2.00000
28 -13.6817 2.00000
29 -13.2763 2.00000
30 -12.8832 2.00000
31 -12.5203 2.00000
32 -12.4104 2.00000
33 -12.2190 2.00000
34 -11.9427 2.00000
35 -11.8941 2.00000
36 -11.8232 2.00000
37 -11.8047 2.00000
38 -11.5032 2.00000
39 -11.4251 2.00000
40 -11.2183 2.00000
41 -11.1575 2.00000
42 -11.0110 2.00000
43 -10.9933 2.00000
44 -10.8144 2.00000
45 -10.6731 2.00000
46 -10.5795 2.00000
47 -10.4513 2.00000
48 -10.4115 2.00000
49 -10.3490 2.00000
50 -10.1489 2.00000
51 -10.0741 2.00000
52 -9.8637 2.00000
53 -9.4882 2.00000
54 -9.1418 2.00000
55 -9.0173 2.00000
56 -8.8483 2.00000
57 -8.5546 2.00000
58 -8.0046 2.00000
59 -7.8502 2.00000
60 -7.7587 2.00000
61 -7.6093 2.00000
62 -7.3977 2.00000
63 -7.2649 2.00000
64 -7.1432 2.00000
65 -6.7616 2.00000
66 -6.7149 2.00000
67 -6.6558 2.00000
68 -6.5709 2.00000
69 -6.3456 2.00005
70 -5.8673 1.99995
71 -4.2614 -0.00000
72 -3.2466 -0.00000
73 -2.9432 -0.00000
74 -1.7095 -0.00000
75 -1.5531 -0.00000
76 -1.4023 -0.00000
77 -1.3394 -0.00000
78 -0.8006 -0.00000
79 -0.5975 -0.00000
80 -0.4449 -0.00000
81 -0.2456 0.00000
82 -0.1798 0.00000
83 -0.1481 0.00000
84 -0.1010 0.00000
85 -0.0535 0.00000
86 -0.0308 0.00000
87 0.0114 0.00000
88 0.0457 0.00000
89 0.0788 0.00000
90 0.0989 0.00000
91 0.1057 0.00000
92 0.1135 0.00000
93 0.1196 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.009 0.011 -0.010 0.010 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.003 -4.288 -0.074 -0.185 -0.560 -0.013 -0.043 -0.126
-4.288 2.197 0.098 0.107 0.369 0.010 0.027 0.080
-0.074 0.098 1.595 -0.145 0.006 0.148 -0.027 -0.011
-0.185 0.107 -0.145 1.276 0.300 -0.027 0.102 0.050
-0.560 0.369 0.006 0.300 1.897 -0.010 0.050 0.196
-0.013 0.010 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.126 0.080 -0.011 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10155.67094 11701.86882 261.47438 4927.05352 -3563.06113 806.39090
Hartree 11076.36848 12755.99914 3221.27845 4716.65618 -2676.25215 344.55740
E(xc) -555.13098 -556.28017 -564.19676 -0.24402 -4.11439 2.45723
Local -22730.51273-26000.28453 -5132.25605 -9674.63618 6162.42868 -1106.85885
n-local -260.87989 -259.28579 -247.48425 3.52364 6.48143 -8.24570
augment 27.57389 29.51036 27.16255 1.65030 0.58040 0.18648
Kinetic 2278.39867 2319.77217 2424.97777 25.34944 73.52540 -38.00482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1117602 -7.3001532 -7.6440506 -0.6471087 -0.4117611 0.4826461
in kB -0.1780360 -0.1827522 -0.1913613 -0.0161997 -0.0103080 0.0120826
external PRESSURE = -0.1840498 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.333E+02 -.108E+03 -.403E+02 -.335E+02 -.253E+01 -.357E+01 0.195E+00 0.505E-03 -.544E-04 -.108E-02
0.120E+03 -.142E+01 0.529E+02 -.121E+03 0.243E+01 -.534E+02 0.312E+00 -.994E+00 0.428E+00 -.162E-02 0.153E-04 0.248E-03
-.415E+02 0.110E+03 -.517E+02 0.425E+02 -.110E+03 0.521E+02 -.105E+01 -.633E-01 -.361E+00 -.135E-02 -.328E-03 0.293E-02
0.481E+01 0.118E+03 -.363E+02 -.229E+01 -.114E+03 0.363E+02 -.250E+01 -.359E+01 0.990E-02 -.152E-02 0.131E-02 0.495E-03
-.139E+03 0.160E+03 -.117E+03 0.142E+03 -.162E+03 0.119E+03 -.234E+01 0.163E+01 -.163E+01 -.251E-02 0.991E-03 0.458E-02
-.496E+02 0.975E+02 -.600E+02 0.499E+02 -.986E+02 0.604E+02 -.303E+00 0.111E+01 -.391E+00 -.343E-02 0.145E-02 0.431E-02
0.115E+03 -.175E+02 0.538E+02 -.116E+03 0.174E+02 -.542E+02 0.115E+01 0.111E+00 0.430E+00 -.265E-02 0.677E-03 0.261E-02
0.203E+03 -.757E+02 0.114E+03 -.205E+03 0.773E+02 -.115E+03 0.235E+01 -.160E+01 0.160E+01 -.143E-02 0.187E-02 0.448E-03
0.979E+02 -.853E+01 0.428E+02 -.999E+02 0.473E+01 -.425E+02 0.205E+01 0.381E+01 -.281E+00 -.271E-02 0.769E-03 0.144E-02
-.324E+02 0.816E+02 -.600E+02 0.296E+02 -.849E+02 0.597E+02 0.287E+01 0.326E+01 0.283E+00 -.381E-02 0.120E-02 0.262E-02
-.217E+02 -.478E+02 -.159E+02 0.256E+02 0.532E+02 0.156E+02 -.391E+01 -.537E+01 0.244E+00 -.136E-02 -.210E-04 0.101E-02
0.161E+03 -.154E+03 -.152E+02 -.164E+03 0.155E+03 0.153E+02 0.222E+01 -.111E+01 -.930E-01 -.267E-02 0.226E-02 0.353E-02
0.131E+03 -.212E+03 -.997E+01 -.132E+03 0.213E+03 0.963E+01 0.771E+00 -.152E+01 0.332E+00 -.173E-02 0.279E-02 0.818E-03
-.617E+01 -.532E+02 -.462E+02 0.230E+01 0.477E+02 0.459E+02 0.386E+01 0.558E+01 0.297E+00 0.106E-02 0.512E-03 -.389E-02
-.202E+03 0.550E+02 -.524E+02 0.203E+03 -.554E+02 0.529E+02 -.144E+01 0.431E+00 -.581E+00 0.305E-02 -.770E-03 -.786E-02
-.174E+03 0.101E+03 -.249E+02 0.175E+03 -.103E+03 0.249E+02 -.164E+01 0.190E+01 -.241E-01 0.245E-02 -.740E-03 -.542E-02
-.731E+02 -.902E+02 0.129E+02 0.775E+02 0.911E+02 -.183E+02 -.439E+01 -.793E+00 0.543E+01 0.105E-02 0.138E-03 -.148E-02
0.853E+02 -.192E+03 0.878E+02 -.865E+02 0.193E+03 -.882E+02 0.124E+01 -.897E+00 0.371E+00 -.849E-03 -.566E-03 -.174E-02
-.130E+02 -.180E+03 0.182E+03 0.131E+02 0.181E+03 -.183E+03 -.819E-01 -.721E+00 0.873E+00 -.631E-03 -.419E-04 0.243E-03
-.177E+03 -.770E+02 0.176E+03 0.178E+03 0.772E+02 -.177E+03 -.694E+00 -.213E+00 0.875E+00 0.133E-02 0.268E-02 0.237E-02
-.243E+03 0.431E+02 0.439E+02 0.244E+03 -.433E+02 -.443E+02 -.104E+01 0.248E+00 0.370E+00 0.134E-02 0.348E-02 0.270E-02
-.188E+03 0.579E+02 -.748E+02 0.189E+03 -.585E+02 0.756E+02 -.917E+00 0.664E+00 -.848E+00 0.152E-02 0.209E-02 0.102E-02
0.207E+03 0.294E+03 -.798E+01 -.208E+03 -.296E+03 0.830E+01 0.146E+01 0.183E+01 -.329E+00 0.333E-03 -.147E-02 -.823E-03
-.230E+02 -.557E+02 -.164E+02 0.238E+02 0.576E+02 0.167E+02 -.871E+00 -.194E+01 -.394E+00 -.320E-02 0.754E-03 0.519E-02
-.259E+02 -.287E+03 -.227E+03 0.198E+02 0.318E+03 0.256E+03 0.607E+01 -.310E+02 -.284E+02 -.140E-03 0.121E-04 -.578E-02
0.469E+03 0.636E+01 0.180E+03 -.520E+03 0.460E+01 -.203E+03 0.504E+02 -.110E+02 0.226E+02 0.105E-02 -.695E-03 -.741E-02
-.158E+03 0.436E+03 -.192E+03 0.187E+03 -.479E+03 0.216E+03 -.284E+02 0.425E+02 -.235E+02 -.238E-02 0.196E-02 0.500E-02
0.320E+03 -.294E+03 0.279E+03 -.347E+03 0.333E+03 -.308E+03 0.268E+02 -.394E+02 0.295E+02 -.251E-02 0.236E-02 -.406E-02
-.373E+03 0.189E+03 -.306E+03 0.419E+03 -.200E+03 0.335E+03 -.460E+02 0.115E+02 -.296E+02 -.699E-02 0.212E-02 0.454E-02
-.663E+02 0.603E+02 -.502E+02 0.706E+02 -.632E+02 0.531E+02 -.426E+01 0.295E+01 -.289E+01 -.574E-03 0.223E-03 0.310E-03
0.807E+02 -.412E+02 0.487E+02 -.849E+02 0.442E+02 -.516E+02 0.428E+01 -.294E+01 0.285E+01 -.451E-03 0.367E-03 0.953E-04
0.820E+02 -.546E+02 -.354E+01 -.879E+02 0.553E+02 0.312E+01 0.589E+01 -.679E+00 0.423E+00 -.549E-03 0.334E-03 0.422E-03
0.519E+02 -.904E+02 0.249E+01 -.541E+02 0.957E+02 -.308E+01 0.223E+01 -.532E+01 0.608E+00 -.125E-03 0.472E-03 0.925E-04
-.905E+02 0.273E+02 -.207E+02 0.962E+02 -.280E+02 0.212E+02 -.574E+01 0.671E+00 -.465E+00 0.159E-03 0.206E-03 -.971E-03
-.735E+02 0.605E+02 -.754E+01 0.759E+02 -.658E+02 0.839E+01 -.241E+01 0.536E+01 -.883E+00 0.238E-03 0.402E-03 -.844E-03
0.615E+02 -.689E+02 0.180E+02 -.667E+02 0.716E+02 -.178E+02 0.509E+01 -.271E+01 -.234E+00 0.441E-04 -.156E-03 -.950E-04
0.933E+01 -.662E+02 0.683E+02 -.106E+02 0.700E+02 -.723E+02 0.129E+01 -.381E+01 0.408E+01 -.303E-04 -.208E-03 0.255E-03
-.896E+02 0.306E+02 0.825E+01 0.947E+02 -.332E+02 -.829E+01 -.510E+01 0.264E+01 0.819E-01 0.468E-04 0.388E-03 0.399E-03
-.611E+02 0.395E+02 -.544E+02 0.626E+02 -.431E+02 0.587E+02 -.146E+01 0.359E+01 -.427E+01 0.123E-03 0.302E-03 -.233E-04
0.724E+02 0.104E+03 -.156E+01 -.766E+02 -.110E+03 0.164E+01 0.427E+01 0.615E+01 -.575E-01 0.212E-03 0.247E-03 -.136E-03
-.639E+02 -.228E+02 0.671E+02 0.676E+02 0.239E+02 -.712E+02 -.376E+01 -.106E+01 0.417E+01 0.552E-04 0.208E-03 0.432E-03
-----------------------------------------------------------------------------------------------
-.370E+01 0.242E+02 0.191E+02 0.213E-12 0.320E-13 -.114E-12 0.377E+01 -.242E+02 -.191E+02 -.307E-01 0.275E-01 0.649E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.28075 5.51452 0.21659 -0.000787 0.031944 -0.008099
20.44534 6.44085 0.39109 -0.029628 0.011272 -0.024702
21.46670 5.73941 1.05134 -0.011309 -0.034821 0.039510
21.00728 4.33361 1.27624 0.016758 0.014477 0.004178
22.67015 6.33589 1.41764 -0.000648 0.008680 0.004102
22.79220 7.67521 1.05728 -0.015589 0.015820 0.021480
21.79584 8.36435 0.35869 0.022953 0.033144 -0.007436
20.58186 7.77524 0.00900 -0.005330 -0.013667 0.023266
22.28727 9.74685 0.08950 0.025397 0.007032 0.000827
23.91394 8.61367 1.32491 0.080406 0.024933 -0.008395
24.41460 11.00026 0.66434 -0.015318 -0.026761 -0.013319
23.86063 12.28468 0.53754 0.025325 -0.036446 0.030680
24.69479 13.39811 0.45820 0.019263 -0.021860 -0.008297
26.08368 13.25127 0.51177 -0.018569 0.016346 0.009062
26.63505 11.97781 0.67873 0.016778 0.040430 -0.055702
25.81004 10.85728 0.74372 -0.026766 -0.000357 -0.012319
27.78670 14.60011 39.45233 0.008656 0.033610 0.021749
27.47160 15.53742 38.46355 0.029923 -0.030822 -0.017495
28.39262 15.81171 37.45022 0.013885 -0.008813 -0.017793
29.62607 15.15551 37.42378 0.013360 -0.007967 -0.036314
29.94177 14.23944 38.42852 0.009964 -0.008055 -0.013546
29.03219 13.96551 39.45415 -0.027621 0.002925 -0.016839
19.70511 4.29509 0.76279 -0.006683 -0.007080 -0.015523
23.57016 9.84621 0.70394 -0.017418 -0.004685 -0.021085
26.85151 14.41113 0.47696 -0.017298 0.002368 -0.033111
18.18383 5.73499 39.72757 0.015891 -0.000744 -0.014964
21.60813 3.40006 1.78441 0.008353 -0.004254 0.037894
21.71858 10.61957 39.45320 -0.011761 0.029670 -0.011609
24.92934 8.38148 1.96299 0.014727 -0.029502 0.025118
23.45376 5.79394 1.94790 0.023419 0.006509 0.013913
19.79351 8.31587 39.48389 0.003165 0.019532 -0.013908
22.78306 12.41254 0.47500 -0.014443 0.009668 0.000424
24.27147 14.39592 0.34354 -0.011202 0.028553 0.013332
27.71314 11.85577 0.76364 0.023910 -0.035179 -0.014823
26.25476 9.87544 0.88835 -0.015173 0.005356 -0.037953
26.50948 16.04866 38.50384 -0.040411 -0.015213 -0.001080
28.14467 16.53873 36.67315 -0.015982 -0.007572 0.036007
30.91043 13.73588 38.41643 0.000778 -0.004164 0.043003
29.29978 13.28171 0.25813 -0.003316 -0.029414 0.029900
19.12551 3.45946 0.77070 -0.020693 -0.028312 0.013695
30.34507 15.35917 36.62625 -0.046963 0.013421 0.036173
-----------------------------------------------------------------------------------
total drift: 0.034085 -0.006159 0.019714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4070536094 eV
energy without entropy= -292.4186737842 energy(sigma->0) = -292.41092700
d Force = 0.1525200E-02[ 0.892E-03, 0.216E-02] d Energy = 0.1577422E-02-0.522E-04
d Force = 0.1309540E+01[ 0.133E+01, 0.129E+01] d Ewald = 0.1309545E+01-0.453E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001577 1 .order -0.001525 -0.002159 -0.000892
(g-gl).g = 0.746E-02 g.g = 0.806E-02 gl.gl = 0.837E-02
g(Force) = 0.806E-02 g(Stress)= 0.000E+00 ortho = 0.590E-03
gamma = 0.89066
trial = 0.25131
opt step = 0.38008 (harmonic = 0.42825) maximal distance =0.00838685
next E = -292.407289 (d E = -0.00181)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9549672E-04 (-0.1854763E-01)
number of electron 139.9999998 magnetization
augmentation part 5.9261590 magnetization
free energy = -0.292407142414E+03 energy without entropy= -0.292418761482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2264082E-03 (-0.3553322E-03)
number of electron 139.9999998 magnetization
augmentation part 5.9258779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
1.1848
free energy = -0.292407368822E+03 energy without entropy= -0.292418987341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8150724E-05 (-0.1241755E-04)
number of electron 139.9999998 magnetization
augmentation part 5.9259271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
0.9807 2.1390
free energy = -0.292407360671E+03 energy without entropy= -0.292418979467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2298794E-04 (-0.4878140E-05)
number of electron 139.9999998 magnetization
augmentation part 5.9259592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
2.2617 1.0297 1.0297
free energy = -0.292407383659E+03 energy without entropy= -0.292419002822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3652398E-05 (-0.6741944E-06)
number of electron 139.9999998 magnetization
augmentation part 5.9259592 magnetization
free energy = -0.292407387312E+03 energy without entropy= -0.292419006321E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3625 2 -60.4521 3 -60.4406 4 -62.3506 5 -60.3314
6 -60.4480 7 -60.4610 8 -60.3499 9 -62.3462 10 -62.3240
11 -60.3735 12 -59.2584 13 -59.1491 14 -60.5388 15 -59.1947
16 -59.2626 17 -60.4334 18 -59.0294 19 -59.0581 20 -58.9601
21 -59.0713 22 -59.0952 23 -75.6119 24 -75.8243 25 -81.5691
26 -80.9554 27 -80.9457 28 -81.0066 29 -80.9860 30 -43.1975
31 -43.2006 32 -42.3930 33 -42.4385 34 -42.5769 35 -42.3891
36 -42.3591 37 -42.2793 38 -42.3048 39 -42.5203 40 -45.4745
41 -42.2312
E-fermi : -5.6966 XC(G=0): -0.1222 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4092 2.00000
2 -27.3519 2.00000
3 -26.9505 2.00000
4 -26.9308 2.00000
5 -26.8720 2.00000
6 -24.7251 2.00000
7 -24.5397 2.00000
8 -22.8587 2.00000
9 -21.7848 2.00000
10 -21.4064 2.00000
11 -20.6950 2.00000
12 -20.1193 2.00000
13 -19.2859 2.00000
14 -18.9674 2.00000
15 -18.7243 2.00000
16 -18.5233 2.00000
17 -17.6430 2.00000
18 -17.6140 2.00000
19 -16.8025 2.00000
20 -16.1294 2.00000
21 -15.9459 2.00000
22 -15.3800 2.00000
23 -15.2716 2.00000
24 -15.1321 2.00000
25 -14.9736 2.00000
26 -14.4019 2.00000
27 -13.7839 2.00000
28 -13.6828 2.00000
29 -13.2796 2.00000
30 -12.8844 2.00000
31 -12.5205 2.00000
32 -12.4117 2.00000
33 -12.2183 2.00000
34 -11.9445 2.00000
35 -11.8948 2.00000
36 -11.8244 2.00000
37 -11.8048 2.00000
38 -11.5030 2.00000
39 -11.4266 2.00000
40 -11.2168 2.00000
41 -11.1559 2.00000
42 -11.0090 2.00000
43 -10.9941 2.00000
44 -10.8137 2.00000
45 -10.6723 2.00000
46 -10.5803 2.00000
47 -10.4499 2.00000
48 -10.4114 2.00000
49 -10.3455 2.00000
50 -10.1483 2.00000
51 -10.0737 2.00000
52 -9.8644 2.00000
53 -9.4869 2.00000
54 -9.1427 2.00000
55 -9.0171 2.00000
56 -8.8489 2.00000
57 -8.5545 2.00000
58 -8.0033 2.00000
59 -7.8485 2.00000
60 -7.7601 2.00000
61 -7.6102 2.00000
62 -7.3957 2.00000
63 -7.2648 2.00000
64 -7.1440 2.00000
65 -6.7603 2.00000
66 -6.7146 2.00000
67 -6.6552 2.00000
68 -6.5720 2.00000
69 -6.3449 2.00005
70 -5.8649 1.99995
71 -4.2646 -0.00000
72 -3.2495 -0.00000
73 -2.9458 -0.00000
74 -1.7092 -0.00000
75 -1.5550 -0.00000
76 -1.4028 -0.00000
77 -1.3407 -0.00000
78 -0.8001 -0.00000
79 -0.5970 -0.00000
80 -0.4439 -0.00000
81 -0.2449 0.00000
82 -0.1806 0.00000
83 -0.1486 0.00000
84 -0.1015 0.00000
85 -0.0526 0.00000
86 -0.0287 0.00000
87 0.0122 0.00000
88 0.0451 0.00000
89 0.0795 0.00000
90 0.1001 0.00000
91 0.1066 0.00000
92 0.1144 0.00000
93 0.1202 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.004 -0.010 -19.660 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.675 -0.013
0.008 0.011 -0.010 0.010 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
8.998 -4.285 -0.074 -0.185 -0.557 -0.013 -0.043 -0.125
-4.285 2.195 0.098 0.106 0.367 0.010 0.027 0.080
-0.074 0.098 1.595 -0.145 0.007 0.148 -0.027 -0.011
-0.185 0.106 -0.145 1.276 0.300 -0.027 0.102 0.050
-0.557 0.367 0.007 0.300 1.896 -0.010 0.050 0.196
-0.013 0.010 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.125 0.080 -0.011 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10154.38609 11700.45956 263.48355 4929.33475 -3563.96366 805.91518
Hartree 11075.35438 12754.94073 3222.62945 4717.70431 -2677.14739 344.50834
E(xc) -555.12177 -556.27216 -564.18355 -0.23908 -4.11471 2.45574
Local -22728.27490-25997.86319 -5135.56584 -9677.74573 6164.26049 -1106.43046
n-local -260.85740 -259.27304 -247.48677 3.50589 6.48194 -8.24143
augment 27.57445 29.51189 27.16291 1.64664 0.58026 0.18799
Kinetic 2278.32513 2319.72764 2424.89560 25.22531 73.53798 -37.97142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2141609 -7.3687143 -7.6647933 -0.5679080 -0.3650808 0.4239364
in kB -0.1805995 -0.1844685 -0.1918806 -0.0142170 -0.0091394 0.0106128
external PRESSURE = -0.1856495 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.333E+02 -.108E+03 -.403E+02 -.335E+02 -.254E+01 -.357E+01 0.190E+00 0.400E-03 0.218E-03 -.531E-03
0.120E+03 -.149E+01 0.531E+02 -.120E+03 0.251E+01 -.535E+02 0.317E+00 -.993E+00 0.442E+00 -.733E-03 0.315E-03 0.178E-03
-.414E+02 0.110E+03 -.518E+02 0.424E+02 -.110E+03 0.522E+02 -.106E+01 -.645E-01 -.374E+00 -.574E-03 0.264E-03 0.147E-02
0.480E+01 0.118E+03 -.363E+02 -.226E+01 -.115E+03 0.363E+02 -.250E+01 -.359E+01 0.166E-01 -.743E-03 0.956E-03 0.987E-04
-.139E+03 0.160E+03 -.117E+03 0.142E+03 -.162E+03 0.119E+03 -.235E+01 0.163E+01 -.163E+01 -.133E-02 0.870E-03 0.230E-02
-.495E+02 0.975E+02 -.603E+02 0.498E+02 -.986E+02 0.607E+02 -.300E+00 0.111E+01 -.397E+00 -.184E-02 0.908E-03 0.227E-02
0.115E+03 -.174E+02 0.538E+02 -.116E+03 0.174E+02 -.542E+02 0.114E+01 0.129E+00 0.426E+00 -.139E-02 0.441E-03 0.151E-02
0.203E+03 -.756E+02 0.114E+03 -.205E+03 0.772E+02 -.115E+03 0.234E+01 -.162E+01 0.160E+01 -.693E-03 0.122E-02 0.366E-03
0.981E+02 -.858E+01 0.427E+02 -.100E+03 0.480E+01 -.425E+02 0.206E+01 0.382E+01 -.281E+00 -.143E-02 0.294E-03 0.101E-02
-.324E+02 0.817E+02 -.602E+02 0.296E+02 -.849E+02 0.599E+02 0.287E+01 0.326E+01 0.283E+00 -.202E-02 0.681E-03 0.138E-02
-.219E+02 -.479E+02 -.160E+02 0.258E+02 0.533E+02 0.158E+02 -.391E+01 -.536E+01 0.245E+00 -.736E-03 -.458E-04 0.544E-03
0.161E+03 -.154E+03 -.156E+02 -.163E+03 0.155E+03 0.157E+02 0.222E+01 -.111E+01 -.974E-01 -.142E-02 0.126E-02 0.193E-02
0.131E+03 -.212E+03 -.101E+02 -.132E+03 0.213E+03 0.978E+01 0.779E+00 -.153E+01 0.335E+00 -.867E-03 0.160E-02 0.454E-03
-.600E+01 -.530E+02 -.461E+02 0.210E+01 0.475E+02 0.458E+02 0.386E+01 0.558E+01 0.293E+00 0.620E-03 0.305E-03 -.210E-02
-.202E+03 0.551E+02 -.519E+02 0.203E+03 -.554E+02 0.524E+02 -.145E+01 0.436E+00 -.576E+00 0.166E-02 -.336E-03 -.427E-02
-.174E+03 0.101E+03 -.246E+02 0.175E+03 -.103E+03 0.246E+02 -.165E+01 0.190E+01 -.216E-01 0.134E-02 -.310E-03 -.295E-02
-.732E+02 -.903E+02 0.130E+02 0.776E+02 0.912E+02 -.184E+02 -.440E+01 -.795E+00 0.542E+01 0.687E-03 0.910E-04 -.779E-03
0.854E+02 -.192E+03 0.878E+02 -.866E+02 0.193E+03 -.882E+02 0.124E+01 -.897E+00 0.372E+00 -.401E-03 -.357E-03 -.779E-03
-.130E+02 -.180E+03 0.182E+03 0.131E+02 0.181E+03 -.183E+03 -.831E-01 -.718E+00 0.868E+00 -.345E-03 -.852E-04 0.296E-03
-.177E+03 -.771E+02 0.176E+03 0.178E+03 0.773E+02 -.177E+03 -.701E+00 -.207E+00 0.876E+00 0.658E-03 0.139E-02 0.143E-02
-.243E+03 0.429E+02 0.438E+02 0.244E+03 -.432E+02 -.442E+02 -.103E+01 0.248E+00 0.361E+00 0.599E-03 0.184E-02 0.159E-02
-.188E+03 0.578E+02 -.749E+02 0.189E+03 -.584E+02 0.757E+02 -.922E+00 0.665E+00 -.848E+00 0.773E-03 0.117E-02 0.579E-03
0.207E+03 0.294E+03 -.799E+01 -.208E+03 -.296E+03 0.832E+01 0.149E+01 0.184E+01 -.345E+00 0.197E-03 -.434E-03 -.609E-03
-.228E+02 -.558E+02 -.167E+02 0.236E+02 0.578E+02 0.171E+02 -.845E+00 -.196E+01 -.412E+00 -.174E-02 0.298E-03 0.277E-02
-.258E+02 -.287E+03 -.227E+03 0.196E+02 0.318E+03 0.256E+03 0.610E+01 -.309E+02 -.284E+02 0.146E-03 0.360E-03 -.286E-02
0.469E+03 0.652E+01 0.180E+03 -.520E+03 0.439E+01 -.203E+03 0.503E+02 -.109E+02 0.226E+02 0.850E-03 0.102E-03 -.366E-02
-.158E+03 0.436E+03 -.192E+03 0.187E+03 -.478E+03 0.216E+03 -.284E+02 0.425E+02 -.235E+02 -.127E-02 0.129E-02 0.220E-02
0.320E+03 -.294E+03 0.279E+03 -.347E+03 0.333E+03 -.309E+03 0.267E+02 -.394E+02 0.296E+02 -.155E-02 0.103E-02 -.156E-02
-.373E+03 0.189E+03 -.306E+03 0.419E+03 -.200E+03 0.335E+03 -.460E+02 0.115E+02 -.296E+02 -.389E-02 0.119E-02 0.202E-02
-.663E+02 0.602E+02 -.503E+02 0.706E+02 -.632E+02 0.532E+02 -.426E+01 0.295E+01 -.289E+01 -.328E-03 0.225E-03 0.113E-03
0.806E+02 -.412E+02 0.488E+02 -.849E+02 0.441E+02 -.516E+02 0.428E+01 -.293E+01 0.285E+01 -.222E-03 0.234E-03 0.992E-04
0.820E+02 -.546E+02 -.368E+01 -.879E+02 0.553E+02 0.327E+01 0.589E+01 -.679E+00 0.416E+00 -.293E-03 0.179E-03 0.264E-03
0.519E+02 -.904E+02 0.246E+01 -.542E+02 0.957E+02 -.305E+01 0.223E+01 -.532E+01 0.607E+00 -.420E-04 0.276E-03 0.689E-04
-.905E+02 0.273E+02 -.205E+02 0.963E+02 -.280E+02 0.209E+02 -.575E+01 0.672E+00 -.454E+00 0.753E-04 0.152E-03 -.561E-03
-.735E+02 0.605E+02 -.742E+01 0.759E+02 -.659E+02 0.826E+01 -.241E+01 0.537E+01 -.879E+00 0.989E-04 0.231E-03 -.484E-03
0.616E+02 -.688E+02 0.181E+02 -.667E+02 0.715E+02 -.178E+02 0.510E+01 -.271E+01 -.229E+00 0.418E-04 -.101E-03 -.155E-04
0.937E+01 -.661E+02 0.683E+02 -.107E+02 0.699E+02 -.723E+02 0.130E+01 -.380E+01 0.408E+01 -.146E-04 -.133E-03 0.168E-03
-.896E+02 0.305E+02 0.826E+01 0.947E+02 -.332E+02 -.830E+01 -.510E+01 0.264E+01 0.847E-01 -.153E-04 0.231E-03 0.237E-03
-.611E+02 0.395E+02 -.545E+02 0.626E+02 -.431E+02 0.588E+02 -.146E+01 0.359E+01 -.428E+01 0.426E-04 0.210E-03 -.433E-04
0.723E+02 0.104E+03 -.148E+01 -.766E+02 -.110E+03 0.155E+01 0.427E+01 0.617E+01 -.513E-01 0.131E-03 0.184E-03 -.105E-03
-.639E+02 -.229E+02 0.671E+02 0.676E+02 0.240E+02 -.712E+02 -.376E+01 -.107E+01 0.417E+01 0.205E-04 0.114E-03 0.268E-03
-----------------------------------------------------------------------------------------------
-.363E+01 0.242E+02 0.191E+02 0.284E-13 -.192E-12 -.185E-12 0.367E+01 -.242E+02 -.191E+02 -.155E-01 0.183E-01 0.432E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.28129 5.51411 0.21636 -0.041233 0.024978 -0.027210
20.44500 6.44060 0.39074 0.002819 0.026189 -0.008705
21.46662 5.73931 1.05232 -0.032908 -0.013251 0.018123
21.00709 4.33416 1.27652 0.039136 -0.041035 0.034473
22.66987 6.33600 1.41913 -0.015638 0.007449 0.001396
22.79149 7.67528 1.05877 -0.000467 0.005405 0.027410
21.79580 8.36392 0.35951 0.010358 0.052110 -0.016323
20.58198 7.77569 0.00901 -0.026400 -0.047583 0.020956
22.28693 9.74622 0.09008 0.034443 0.039750 -0.009880
23.91330 8.61366 1.32613 0.095441 0.027907 0.003448
24.41456 10.99958 0.66518 -0.009311 -0.004461 -0.016787
23.86031 12.28443 0.53920 0.031919 -0.042687 0.029301
24.69432 13.39808 0.45869 0.041021 -0.044966 -0.003208
26.08383 13.25087 0.51063 -0.041042 0.001184 0.007776
26.63551 11.97706 0.67596 -0.013271 0.051973 -0.056578
25.81050 10.85661 0.74229 -0.049644 0.006512 -0.015567
27.78683 14.60009 39.45213 0.012025 0.043923 0.000965
27.47113 15.53720 38.46290 0.040291 -0.040436 -0.012900
28.39238 15.81188 37.44989 0.017638 -0.005327 -0.025308
29.62669 15.15672 37.42417 0.001539 -0.001298 -0.034973
29.94232 14.24079 38.42911 0.030027 -0.006974 -0.027661
29.03284 13.96638 39.45426 -0.041236 0.005642 -0.013504
19.70503 4.29444 0.76282 0.024734 0.031674 -0.015639
23.56966 9.84612 0.70541 -0.022193 -0.014765 -0.022182
26.85141 14.41032 0.47568 -0.019834 0.011698 -0.020899
18.18424 5.73406 39.72637 0.038361 -0.001766 -0.004415
21.60851 3.40062 1.78574 -0.015996 0.029754 0.016492
21.71959 10.61946 39.45266 -0.007355 0.004889 0.001237
24.92909 8.38180 1.96412 0.001906 -0.031109 0.018464
23.45275 5.79411 1.95002 0.030842 0.004243 0.017260
19.79357 8.31603 39.48311 0.012771 0.017838 -0.008789
22.78247 12.41235 0.47784 -0.007474 0.008077 0.001479
24.27097 14.39555 0.34432 -0.014264 0.038877 0.013469
27.71309 11.85510 0.75864 0.046791 -0.038138 -0.012798
26.25479 9.87476 0.88587 -0.008688 -0.003374 -0.036807
26.50871 16.04776 38.50242 -0.042860 -0.015649 0.000236
28.14364 16.53826 36.67200 -0.011238 -0.013572 0.044269
30.91144 13.73748 38.41662 -0.007348 0.000560 0.046189
29.30039 13.28288 0.25817 -0.000580 -0.035090 0.036085
19.12647 3.45883 0.76985 -0.036092 -0.048848 0.014085
30.34592 15.36176 36.62716 -0.046991 0.009698 0.037020
-----------------------------------------------------------------------------------
total drift: 0.027706 -0.006651 0.022640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4073873118 eV
energy without entropy= -292.4190063211 energy(sigma->0) = -292.41126031
d Force = 0.2999750E-03[ 0.143E-03, 0.457E-03] d Energy = 0.3337024E-03-0.337E-04
d Force = 0.6850207E+00[ 0.690E+00, 0.680E+00] d Ewald = 0.6850212E+00-0.559E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6400296E-06 (-0.3852287E-02)
number of electron 139.9999997 magnetization
augmentation part 5.9258542 magnetization
free energy = -0.292407384299E+03 energy without entropy= -0.292419002794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4812217E-04 (-0.7381299E-04)
number of electron 139.9999997 magnetization
augmentation part 5.9257195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
1.1859
free energy = -0.292407432422E+03 energy without entropy= -0.292419050676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7381313E-06 (-0.2482284E-05)
number of electron 139.9999997 magnetization
augmentation part 5.9257195 magnetization
free energy = -0.292407431683E+03 energy without entropy= -0.292419050069E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3626 2 -60.4533 3 -60.4416 4 -62.3503 5 -60.3322
6 -60.4490 7 -60.4620 8 -60.3512 9 -62.3458 10 -62.3233
11 -60.3727 12 -59.2584 13 -59.1489 14 -60.5396 15 -59.1940
16 -59.2627 17 -60.4342 18 -59.0296 19 -59.0586 20 -58.9604
21 -59.0716 22 -59.0949 23 -75.6127 24 -75.8237 25 -81.5702
26 -80.9547 27 -80.9437 28 -81.0065 29 -80.9844 30 -43.1993
31 -43.2004 32 -42.3925 33 -42.4401 34 -42.5798 35 -42.3909
36 -42.3600 37 -42.2785 38 -42.3036 39 -42.5211 40 -45.4788
41 -42.2317
E-fermi : -5.6952 XC(G=0): -0.1217 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4078 2.00000
2 -27.3492 2.00000
3 -26.9540 2.00000
4 -26.9287 2.00000
5 -26.8680 2.00000
6 -24.7242 2.00000
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8 -22.8593 2.00000
9 -21.7835 2.00000
10 -21.4062 2.00000
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14 -18.9672 2.00000
15 -18.7247 2.00000
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17 -17.6439 2.00000
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19 -16.8020 2.00000
20 -16.1307 2.00000
21 -15.9455 2.00000
22 -15.3799 2.00000
23 -15.2722 2.00000
24 -15.1324 2.00000
25 -14.9740 2.00000
26 -14.4022 2.00000
27 -13.7847 2.00000
28 -13.6832 2.00000
29 -13.2810 2.00000
30 -12.8850 2.00000
31 -12.5205 2.00000
32 -12.4123 2.00000
33 -12.2180 2.00000
34 -11.9453 2.00000
35 -11.8951 2.00000
36 -11.8251 2.00000
37 -11.8048 2.00000
38 -11.5029 2.00000
39 -11.4271 2.00000
40 -11.2160 2.00000
41 -11.1553 2.00000
42 -11.0083 2.00000
43 -10.9943 2.00000
44 -10.8132 2.00000
45 -10.6719 2.00000
46 -10.5807 2.00000
47 -10.4493 2.00000
48 -10.4113 2.00000
49 -10.3440 2.00000
50 -10.1479 2.00000
51 -10.0735 2.00000
52 -9.8647 2.00000
53 -9.4862 2.00000
54 -9.1430 2.00000
55 -9.0169 2.00000
56 -8.8491 2.00000
57 -8.5543 2.00000
58 -8.0026 2.00000
59 -7.8477 2.00000
60 -7.7607 2.00000
61 -7.6105 2.00000
62 -7.3949 2.00000
63 -7.2648 2.00000
64 -7.1440 2.00000
65 -6.7598 2.00000
66 -6.7144 2.00000
67 -6.6550 2.00000
68 -6.5724 2.00000
69 -6.3445 2.00004
70 -5.8636 1.99996
71 -4.2660 -0.00000
72 -3.2508 -0.00000
73 -2.9471 -0.00000
74 -1.7090 -0.00000
75 -1.5558 -0.00000
76 -1.4030 -0.00000
77 -1.3412 -0.00000
78 -0.8000 -0.00000
79 -0.5970 -0.00000
80 -0.4436 -0.00000
81 -0.2448 0.00000
82 -0.1810 0.00000
83 -0.1488 0.00000
84 -0.1018 0.00000
85 -0.0519 0.00000
86 -0.0282 0.00000
87 0.0126 0.00000
88 0.0447 0.00000
89 0.0798 0.00000
90 0.1006 0.00000
91 0.1072 0.00000
92 0.1147 0.00000
93 0.1206 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.008
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.006 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.006 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.004 -0.010 -19.660 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.675 -0.013
0.008 0.011 -0.010 0.010 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
8.996 -4.284 -0.074 -0.185 -0.555 -0.013 -0.043 -0.125
-4.284 2.194 0.098 0.106 0.367 0.010 0.027 0.080
-0.074 0.098 1.595 -0.145 0.007 0.148 -0.027 -0.011
-0.185 0.106 -0.145 1.276 0.300 -0.027 0.102 0.050
-0.555 0.367 0.007 0.300 1.895 -0.010 0.050 0.196
-0.013 0.010 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.043 0.027 -0.027 0.102 0.050 -0.004 0.010 0.008
-0.125 0.080 -0.011 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10153.79605 11699.81622 264.40186 4930.37349 -3564.37216 805.69767
Hartree 11074.87221 12754.43548 3223.24859 4718.17554 -2677.55667 344.48331
E(xc) -555.11776 -556.26879 -564.17766 -0.23682 -4.11488 2.45501
Local -22727.23059-25996.73313 -5137.08800 -9679.15897 6165.09340 -1106.23053
n-local -260.84513 -259.26756 -247.48793 3.49987 6.47976 -8.23893
augment 27.57454 29.51239 27.16315 1.64492 0.58007 0.18871
Kinetic 2278.28487 2319.70273 2424.85203 25.16807 73.54240 -37.95466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2659527 -7.4028007 -7.6880953 -0.5338911 -0.3480780 0.4005856
in kB -0.1818960 -0.1853219 -0.1924639 -0.0133654 -0.0087138 0.0100283
external PRESSURE = -0.1865606 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.333E+02 -.108E+03 -.403E+02 -.335E+02 -.254E+01 -.357E+01 0.188E+00 -.269E-03 0.842E-03 0.187E-02
0.120E+03 -.153E+01 0.532E+02 -.120E+03 0.255E+01 -.536E+02 0.320E+00 -.993E+00 0.448E+00 0.190E-02 0.176E-02 0.605E-03
-.413E+02 0.110E+03 -.518E+02 0.423E+02 -.109E+03 0.522E+02 -.106E+01 -.652E-01 -.380E+00 0.748E-03 0.288E-02 -.359E-02
0.479E+01 0.118E+03 -.363E+02 -.225E+01 -.115E+03 0.364E+02 -.249E+01 -.360E+01 0.197E-01 -.615E-03 -.398E-03 -.266E-02
-.139E+03 0.160E+03 -.117E+03 0.142E+03 -.162E+03 0.119E+03 -.236E+01 0.163E+01 -.163E+01 0.990E-03 0.653E-03 -.600E-02
-.495E+02 0.974E+02 -.604E+02 0.498E+02 -.986E+02 0.608E+02 -.297E+00 0.111E+01 -.402E+00 0.120E-02 -.392E-03 -.466E-02
0.115E+03 -.174E+02 0.538E+02 -.116E+03 0.173E+02 -.542E+02 0.114E+01 0.136E+00 0.423E+00 0.129E-02 0.699E-03 -.166E-02
0.203E+03 -.756E+02 0.114E+03 -.205E+03 0.771E+02 -.115E+03 0.234E+01 -.163E+01 0.160E+01 -.169E-03 0.243E-03 0.382E-03
0.982E+02 -.859E+01 0.427E+02 -.100E+03 0.483E+01 -.425E+02 0.207E+01 0.382E+01 -.281E+00 -.568E-03 -.239E-02 0.638E-03
-.324E+02 0.817E+02 -.603E+02 0.296E+02 -.850E+02 0.600E+02 0.287E+01 0.326E+01 0.283E+00 0.334E-03 -.169E-02 -.364E-02
-.220E+02 -.480E+02 -.161E+02 0.259E+02 0.533E+02 0.158E+02 -.391E+01 -.536E+01 0.245E+00 0.113E-02 0.944E-03 -.127E-02
0.161E+03 -.154E+03 -.157E+02 -.163E+03 0.155E+03 0.159E+02 0.222E+01 -.111E+01 -.101E+00 0.192E-02 -.736E-03 -.478E-02
0.131E+03 -.212E+03 -.102E+02 -.132E+03 0.213E+03 0.985E+01 0.784E+00 -.154E+01 0.336E+00 0.239E-02 0.465E-03 -.140E-02
-.592E+01 -.529E+02 -.461E+02 0.201E+01 0.474E+02 0.458E+02 0.386E+01 0.558E+01 0.292E+00 0.101E-02 0.170E-02 0.404E-02
-.202E+03 0.551E+02 -.517E+02 0.203E+03 -.555E+02 0.522E+02 -.146E+01 0.441E+00 -.573E+00 -.118E-02 0.306E-02 0.969E-02
-.174E+03 0.101E+03 -.245E+02 0.175E+03 -.103E+03 0.245E+02 -.166E+01 0.189E+01 -.194E-01 -.170E-02 0.388E-02 0.559E-02
-.733E+02 -.904E+02 0.130E+02 0.777E+02 0.912E+02 -.184E+02 -.441E+01 -.795E+00 0.542E+01 -.423E-03 -.683E-03 0.219E-02
0.854E+02 -.192E+03 0.879E+02 -.866E+02 0.193E+03 -.882E+02 0.124E+01 -.896E+00 0.371E+00 0.945E-03 0.145E-03 0.364E-02
-.130E+02 -.180E+03 0.183E+03 0.131E+02 0.181E+03 -.183E+03 -.835E-01 -.716E+00 0.866E+00 0.726E-03 -.104E-02 0.142E-02
-.177E+03 -.771E+02 0.176E+03 0.178E+03 0.774E+02 -.177E+03 -.703E+00 -.205E+00 0.875E+00 -.243E-02 -.487E-02 -.126E-02
-.243E+03 0.429E+02 0.438E+02 0.245E+03 -.431E+02 -.442E+02 -.103E+01 0.246E+00 0.356E+00 -.236E-02 -.518E-02 -.177E-02
-.188E+03 0.577E+02 -.749E+02 0.189E+03 -.584E+02 0.758E+02 -.924E+00 0.667E+00 -.848E+00 -.223E-02 -.352E-02 -.144E-03
0.207E+03 0.294E+03 -.800E+01 -.208E+03 -.296E+03 0.834E+01 0.151E+01 0.185E+01 -.352E+00 0.553E-03 0.411E-02 -.956E-03
-.227E+02 -.559E+02 -.168E+02 0.235E+02 0.579E+02 0.172E+02 -.832E+00 -.197E+01 -.420E+00 0.473E-03 -.696E-03 -.617E-02
-.257E+02 -.287E+03 -.227E+03 0.196E+02 0.318E+03 0.256E+03 0.611E+01 -.309E+02 -.284E+02 0.242E-02 0.737E-02 0.103E-01
0.469E+03 0.659E+01 0.181E+03 -.519E+03 0.430E+01 -.203E+03 0.503E+02 -.109E+02 0.227E+02 -.217E-03 0.777E-02 0.114E-01
-.158E+03 0.436E+03 -.192E+03 0.187E+03 -.478E+03 0.216E+03 -.283E+02 0.425E+02 -.235E+02 -.427E-02 -.942E-03 -.134E-01
0.320E+03 -.294E+03 0.279E+03 -.347E+03 0.333E+03 -.309E+03 0.267E+02 -.394E+02 0.296E+02 -.769E-02 -.343E-02 0.864E-02
-.373E+03 0.188E+03 -.306E+03 0.419E+03 -.200E+03 0.335E+03 -.460E+02 0.114E+02 -.296E+02 0.140E-03 -.275E-02 -.103E-01
-.663E+02 0.602E+02 -.503E+02 0.706E+02 -.632E+02 0.532E+02 -.426E+01 0.295E+01 -.289E+01 0.424E-03 0.211E-03 -.119E-02
0.806E+02 -.412E+02 0.488E+02 -.849E+02 0.441E+02 -.516E+02 0.428E+01 -.293E+01 0.285E+01 0.977E-05 0.353E-04 0.446E-03
0.820E+02 -.546E+02 -.374E+01 -.879E+02 0.553E+02 0.333E+01 0.589E+01 -.679E+00 0.414E+00 0.236E-03 0.247E-03 -.118E-02
0.519E+02 -.904E+02 0.244E+01 -.542E+02 0.957E+02 -.303E+01 0.223E+01 -.532E+01 0.607E+00 0.531E-03 0.346E-03 -.342E-03
-.905E+02 0.273E+02 -.204E+02 0.963E+02 -.280E+02 0.208E+02 -.576E+01 0.673E+00 -.449E+00 0.988E-04 0.918E-03 0.216E-02
-.734E+02 0.605E+02 -.736E+01 0.759E+02 -.659E+02 0.820E+01 -.241E+01 0.537E+01 -.877E+00 -.814E-04 0.406E-03 0.112E-02
0.616E+02 -.688E+02 0.181E+02 -.667E+02 0.715E+02 -.179E+02 0.510E+01 -.271E+01 -.228E+00 0.238E-03 0.236E-03 0.962E-03
0.939E+01 -.661E+02 0.683E+02 -.107E+02 0.699E+02 -.723E+02 0.130E+01 -.380E+01 0.408E+01 0.256E-03 0.113E-03 0.381E-03
-.896E+02 0.305E+02 0.826E+01 0.947E+02 -.331E+02 -.830E+01 -.509E+01 0.264E+01 0.861E-01 -.781E-03 -.932E-03 -.904E-04
-.611E+02 0.395E+02 -.545E+02 0.626E+02 -.431E+02 0.588E+02 -.146E+01 0.359E+01 -.428E+01 -.622E-03 -.325E-03 -.226E-03
0.723E+02 0.104E+03 -.144E+01 -.766E+02 -.110E+03 0.151E+01 0.427E+01 0.618E+01 -.485E-01 -.306E-03 0.101E-03 -.196E-04
-.639E+02 -.229E+02 0.670E+02 0.676E+02 0.240E+02 -.712E+02 -.376E+01 -.107E+01 0.417E+01 -.346E-03 -.122E-02 -.390E-03
-----------------------------------------------------------------------------------------------
-.360E+01 0.242E+02 0.191E+02 -.171E-12 0.242E-12 0.000E+00 0.364E+01 -.242E+02 -.191E+02 -.628E-02 0.797E-02 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.28154 5.51393 0.21625 -0.058895 0.021663 -0.036109
20.44485 6.44048 0.39058 0.017104 0.032539 -0.001394
21.46659 5.73926 1.05277 -0.042569 -0.003738 0.009544
21.00700 4.33441 1.27665 0.049100 -0.065924 0.048835
22.66975 6.33605 1.41981 -0.022690 0.006945 0.001164
22.79116 7.67531 1.05945 0.007161 0.001888 0.029983
21.79578 8.36373 0.35988 0.003819 0.059655 -0.020110
20.58203 7.77589 0.00902 -0.035893 -0.062656 0.019901
22.28678 9.74593 0.09034 0.039269 0.054579 -0.014588
23.91300 8.61366 1.32668 0.102880 0.029693 0.010540
24.41454 10.99927 0.66557 -0.007124 0.005178 -0.018021
23.86017 12.28432 0.53996 0.033977 -0.044842 0.029354
24.69410 13.39807 0.45891 0.051030 -0.055671 -0.001168
26.08389 13.25069 0.51010 -0.050948 -0.005543 0.006350
26.63573 11.97671 0.67469 -0.026732 0.058183 -0.059854
25.81071 10.85631 0.74164 -0.058239 0.008179 -0.018237
27.78689 14.60008 39.45205 0.013658 0.047582 -0.007671
27.47091 15.53710 38.46260 0.044278 -0.045436 -0.012399
28.39227 15.81196 37.44975 0.019070 -0.003971 -0.028426
29.62697 15.15727 37.42435 -0.002067 0.002283 -0.033909
29.94257 14.24141 38.42937 0.039320 -0.006736 -0.033797
29.03314 13.96678 39.45430 -0.046392 0.008092 -0.012205
19.70500 4.29414 0.76284 0.038768 0.048879 -0.015639
23.56943 9.84609 0.70608 -0.024288 -0.019023 -0.022711
26.85137 14.40996 0.47510 -0.021432 0.016364 -0.015163
18.18443 5.73363 39.72582 0.048003 -0.002078 0.000239
21.60869 3.40088 1.78634 -0.027051 0.044533 0.006847
21.72006 10.61941 39.45241 -0.006334 -0.005215 0.006522
24.92898 8.38194 1.96464 -0.004958 -0.031417 0.014480
23.45228 5.79418 1.95098 0.034012 0.003236 0.018837
19.79359 8.31611 39.48275 0.016921 0.017034 -0.006479
22.78220 12.41226 0.47914 -0.004512 0.007165 0.002161
24.27074 14.39538 0.34467 -0.015738 0.043395 0.013656
27.71307 11.85479 0.75636 0.056718 -0.039697 -0.012126
26.25481 9.87446 0.88474 -0.005848 -0.007308 -0.036393
26.50835 16.04735 38.50178 -0.044071 -0.016209 0.000863
28.14318 16.53804 36.67148 -0.009095 -0.016521 0.048128
30.91190 13.73821 38.41670 -0.011004 0.002657 0.047865
29.30067 13.28342 0.25819 0.000657 -0.037857 0.039016
19.12691 3.45855 0.76946 -0.042865 -0.057795 0.014464
30.34630 15.36294 36.62758 -0.046997 0.007911 0.037651
-----------------------------------------------------------------------------------
total drift: 0.026212 0.002627 0.020657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4074316834 eV
energy without entropy= -292.4190500695 energy(sigma->0) = -292.41130448
d Force = 0.3819463E-04[ 0.113E-04, 0.651E-04] d Energy = 0.4437167E-04-0.618E-05
d Force = 0.3150929E+00[ 0.316E+00, 0.314E+00] d Ewald = 0.3150929E+00-0.576E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.5501226E-03 (-0.7450504E-01)
number of electron 139.9999996 magnetization
augmentation part 5.9262590 magnetization
free energy = -0.292407982544E+03 energy without entropy= -0.292419599928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8350870E-03 (-0.1380214E-02)
number of electron 139.9999996 magnetization
augmentation part 5.9263078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
1.1992
free energy = -0.292408817631E+03 energy without entropy= -0.292420433759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3371753E-04 (-0.4959526E-04)
number of electron 139.9999996 magnetization
augmentation part 5.9261636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
0.9769 2.1358
free energy = -0.292408783914E+03 energy without entropy= -0.292420400520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8878926E-04 (-0.2010922E-04)
number of electron 139.9999996 magnetization
augmentation part 5.9263735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
2.2565 1.0057 1.0057
free energy = -0.292408872703E+03 energy without entropy= -0.292420490039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 5) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4646167E-05 (-0.2926821E-05)
number of electron 139.9999996 magnetization
augmentation part 5.9263735 magnetization
free energy = -0.292408877349E+03 energy without entropy= -0.292420494436E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3619 2 -60.4528 3 -60.4406 4 -62.3474 5 -60.3312
6 -60.4478 7 -60.4621 8 -60.3523 9 -62.3458 10 -62.3236
11 -60.3717 12 -59.2598 13 -59.1503 14 -60.5416 15 -59.1951
16 -59.2647 17 -60.4352 18 -59.0301 19 -59.0581 20 -58.9597
21 -59.0727 22 -59.0963 23 -75.6060 24 -75.8238 25 -81.5744
26 -80.9571 27 -80.9444 28 -81.0043 29 -80.9893 30 -43.1968
31 -43.1949 32 -42.3841 33 -42.4329 34 -42.5805 35 -42.3929
36 -42.3503 37 -42.2796 38 -42.3057 39 -42.5168 40 -45.4676
41 -42.2400
E-fermi : -5.6947 XC(G=0): -0.1215 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4110 2.00000
2 -27.3537 2.00000
3 -26.9623 2.00000
4 -26.9321 2.00000
5 -26.8769 2.00000
6 -24.7271 2.00000
7 -24.5344 2.00000
8 -22.8551 2.00000
9 -21.7827 2.00000
10 -21.4055 2.00000
11 -20.6921 2.00000
12 -20.1194 2.00000
13 -19.2878 2.00000
14 -18.9639 2.00000
15 -18.7233 2.00000
16 -18.5234 2.00000
17 -17.6442 2.00000
18 -17.6128 2.00000
19 -16.8026 2.00000
20 -16.1315 2.00000
21 -15.9438 2.00000
22 -15.3808 2.00000
23 -15.2662 2.00000
24 -15.1334 2.00000
25 -14.9736 2.00000
26 -14.3997 2.00000
27 -13.7856 2.00000
28 -13.6855 2.00000
29 -13.2767 2.00000
30 -12.8831 2.00000
31 -12.5214 2.00000
32 -12.4127 2.00000
33 -12.2174 2.00000
34 -11.9442 2.00000
35 -11.8946 2.00000
36 -11.8237 2.00000
37 -11.8022 2.00000
38 -11.5037 2.00000
39 -11.4283 2.00000
40 -11.2158 2.00000
41 -11.1561 2.00000
42 -11.0093 2.00000
43 -10.9956 2.00000
44 -10.8135 2.00000
45 -10.6735 2.00000
46 -10.5790 2.00000
47 -10.4497 2.00000
48 -10.4099 2.00000
49 -10.3476 2.00000
50 -10.1457 2.00000
51 -10.0709 2.00000
52 -9.8636 2.00000
53 -9.4866 2.00000
54 -9.1438 2.00000
55 -9.0149 2.00000
56 -8.8497 2.00000
57 -8.5548 2.00000
58 -8.0033 2.00000
59 -7.8470 2.00000
60 -7.7607 2.00000
61 -7.6073 2.00000
62 -7.3957 2.00000
63 -7.2657 2.00000
64 -7.1463 2.00000
65 -6.7603 2.00000
66 -6.7124 2.00000
67 -6.6560 2.00000
68 -6.5719 2.00000
69 -6.3460 2.00004
70 -5.8630 1.99996
71 -4.2658 -0.00000
72 -3.2488 -0.00000
73 -2.9448 -0.00000
74 -1.7105 -0.00000
75 -1.5539 -0.00000
76 -1.4047 -0.00000
77 -1.3416 -0.00000
78 -0.8000 -0.00000
79 -0.5976 -0.00000
80 -0.4446 -0.00000
81 -0.2454 0.00000
82 -0.1790 0.00000
83 -0.1462 0.00000
84 -0.1013 0.00000
85 -0.0534 0.00000
86 -0.0295 0.00000
87 0.0130 0.00000
88 0.0451 0.00000
89 0.0802 0.00000
90 0.1006 0.00000
91 0.1076 0.00000
92 0.1145 0.00000
93 0.1210 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.007 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.007 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.009 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.008 -4.291 -0.072 -0.188 -0.559 -0.013 -0.044 -0.126
-4.291 2.198 0.098 0.109 0.369 0.010 0.027 0.080
-0.072 0.098 1.594 -0.145 0.008 0.148 -0.027 -0.010
-0.188 0.109 -0.145 1.278 0.301 -0.027 0.103 0.050
-0.559 0.369 0.008 0.301 1.897 -0.010 0.050 0.196
-0.013 0.010 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.044 0.027 -0.027 0.103 0.050 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.050 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10151.67263 11697.02299 269.13071 4933.40739 -3566.90549 805.31134
Hartree 11073.20034 12752.66661 3226.59015 4720.29079 -2679.48961 344.30455
E(xc) -555.11248 -556.26748 -564.16514 -0.23243 -4.11753 2.45459
Local -22723.47314-25992.26300 -5145.00665 -9684.23627 6169.47007 -1105.68616
n-local -260.81875 -259.24053 -247.51167 3.48747 6.48175 -8.24608
augment 27.57864 29.51881 27.16943 1.64241 0.58439 0.18759
Kinetic 2278.23856 2319.74167 2424.73978 25.13006 73.64511 -37.95858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3143584 -7.4210816 -7.6535175 -0.5105803 -0.3313182 0.3672532
in kB -0.1831078 -0.1857795 -0.1915983 -0.0127819 -0.0082942 0.0091938
external PRESSURE = -0.1868285 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.331E+02 -.107E+03 -.403E+02 -.333E+02 -.254E+01 -.357E+01 0.177E+00 -.981E-03 0.130E-03 -.188E-02
0.120E+03 -.143E+01 0.535E+02 -.120E+03 0.243E+01 -.539E+02 0.324E+00 -.994E+00 0.478E+00 -.206E-02 0.498E-03 0.377E-04
-.411E+02 0.109E+03 -.520E+02 0.421E+02 -.109E+03 0.524E+02 -.105E+01 -.475E-01 -.403E+00 -.123E-02 -.789E-03 0.365E-02
0.508E+01 0.119E+03 -.361E+02 -.258E+01 -.115E+03 0.361E+02 -.249E+01 -.359E+01 0.281E-01 -.611E-03 -.195E-04 0.171E-02
-.139E+03 0.160E+03 -.118E+03 0.142E+03 -.162E+03 0.119E+03 -.237E+01 0.163E+01 -.162E+01 -.151E-02 0.157E-02 0.540E-02
-.492E+02 0.972E+02 -.610E+02 0.495E+02 -.983E+02 0.614E+02 -.289E+00 0.110E+01 -.424E+00 -.152E-02 0.248E-02 0.524E-02
0.115E+03 -.173E+02 0.538E+02 -.116E+03 0.172E+02 -.542E+02 0.112E+01 0.140E+00 0.432E+00 -.107E-02 0.249E-02 0.276E-02
0.203E+03 -.757E+02 0.114E+03 -.205E+03 0.773E+02 -.115E+03 0.234E+01 -.163E+01 0.158E+01 -.180E-02 0.125E-02 0.494E-03
0.985E+02 -.861E+01 0.427E+02 -.101E+03 0.485E+01 -.425E+02 0.209E+01 0.382E+01 -.276E+00 -.740E-03 0.227E-02 0.147E-02
-.323E+02 0.818E+02 -.603E+02 0.295E+02 -.850E+02 0.600E+02 0.285E+01 0.325E+01 0.292E+00 -.219E-02 0.254E-02 0.306E-02
-.222E+02 -.479E+02 -.164E+02 0.261E+02 0.533E+02 0.161E+02 -.392E+01 -.534E+01 0.255E+00 -.874E-03 -.177E-03 0.992E-03
0.161E+03 -.154E+03 -.166E+02 -.163E+03 0.155E+03 0.167E+02 0.220E+01 -.109E+01 -.117E+00 -.404E-03 -.187E-03 0.423E-02
0.131E+03 -.212E+03 -.104E+02 -.132E+03 0.213E+03 0.101E+02 0.777E+00 -.153E+01 0.348E+00 0.402E-03 0.132E-03 0.132E-02
-.580E+01 -.529E+02 -.460E+02 0.190E+01 0.473E+02 0.457E+02 0.387E+01 0.559E+01 0.269E+00 -.283E-03 -.185E-02 -.408E-02
-.202E+03 0.554E+02 -.505E+02 0.203E+03 -.558E+02 0.510E+02 -.148E+01 0.420E+00 -.550E+00 0.940E-03 -.126E-03 -.900E-02
-.174E+03 0.101E+03 -.240E+02 0.175E+03 -.103E+03 0.240E+02 -.166E+01 0.189E+01 -.222E-01 0.281E-03 -.931E-03 -.614E-02
-.735E+02 -.907E+02 0.128E+02 0.779E+02 0.915E+02 -.182E+02 -.442E+01 -.821E+00 0.541E+01 0.153E-02 -.253E-03 -.230E-02
0.856E+02 -.192E+03 0.881E+02 -.868E+02 0.193E+03 -.885E+02 0.123E+01 -.874E+00 0.373E+00 0.535E-03 -.188E-02 -.193E-02
-.129E+02 -.180E+03 0.183E+03 0.130E+02 0.181E+03 -.183E+03 -.896E-01 -.724E+00 0.870E+00 0.505E-03 -.410E-03 -.432E-03
-.177E+03 -.773E+02 0.175E+03 0.178E+03 0.775E+02 -.176E+03 -.716E+00 -.198E+00 0.890E+00 0.176E-02 0.310E-02 0.144E-02
-.244E+03 0.426E+02 0.436E+02 0.245E+03 -.429E+02 -.440E+02 -.104E+01 0.249E+00 0.350E+00 0.192E-02 0.390E-02 0.168E-02
-.189E+03 0.576E+02 -.751E+02 0.189E+03 -.583E+02 0.759E+02 -.905E+00 0.664E+00 -.836E+00 0.654E-03 0.240E-02 0.532E-03
0.207E+03 0.294E+03 -.792E+01 -.208E+03 -.296E+03 0.828E+01 0.152E+01 0.182E+01 -.371E+00 0.111E-02 -.824E-03 -.682E-03
-.224E+02 -.561E+02 -.175E+02 0.232E+02 0.581E+02 0.179E+02 -.768E+00 -.199E+01 -.462E+00 -.227E-02 0.183E-02 0.500E-02
-.255E+02 -.287E+03 -.227E+03 0.193E+02 0.318E+03 0.255E+03 0.617E+01 -.309E+02 -.284E+02 -.791E-03 -.208E-02 -.636E-02
0.469E+03 0.690E+01 0.181E+03 -.519E+03 0.397E+01 -.204E+03 0.503E+02 -.108E+02 0.228E+02 0.291E-02 -.153E-02 -.770E-02
-.158E+03 0.436E+03 -.193E+03 0.187E+03 -.478E+03 0.217E+03 -.284E+02 0.424E+02 -.236E+02 -.412E-02 0.462E-02 0.494E-02
0.319E+03 -.294E+03 0.280E+03 -.346E+03 0.333E+03 -.309E+03 0.266E+02 -.394E+02 0.297E+02 0.336E-03 0.108E-02 -.301E-02
-.373E+03 0.188E+03 -.306E+03 0.419E+03 -.200E+03 0.336E+03 -.460E+02 0.115E+02 -.296E+02 -.737E-02 0.257E-02 0.507E-02
-.662E+02 0.602E+02 -.505E+02 0.705E+02 -.631E+02 0.534E+02 -.425E+01 0.295E+01 -.290E+01 -.205E-03 0.268E-03 0.510E-03
0.805E+02 -.411E+02 0.489E+02 -.848E+02 0.441E+02 -.517E+02 0.426E+01 -.292E+01 0.286E+01 -.550E-03 0.344E-03 0.358E-04
0.820E+02 -.546E+02 -.400E+01 -.878E+02 0.553E+02 0.360E+01 0.587E+01 -.682E+00 0.402E+00 -.384E-03 0.420E-04 0.507E-03
0.519E+02 -.903E+02 0.235E+01 -.541E+02 0.957E+02 -.293E+01 0.223E+01 -.531E+01 0.601E+00 -.622E-04 0.382E-03 0.140E-03
-.905E+02 0.275E+02 -.200E+02 0.963E+02 -.282E+02 0.204E+02 -.576E+01 0.680E+00 -.429E+00 0.150E-03 0.582E-04 -.102E-02
-.734E+02 0.606E+02 -.710E+01 0.758E+02 -.660E+02 0.793E+01 -.241E+01 0.537E+01 -.864E+00 0.957E-04 0.134E-03 -.829E-03
0.616E+02 -.687E+02 0.182E+02 -.667E+02 0.713E+02 -.180E+02 0.509E+01 -.269E+01 -.219E+00 -.322E-04 -.165E-03 -.147E-03
0.951E+01 -.660E+02 0.684E+02 -.108E+02 0.698E+02 -.724E+02 0.131E+01 -.379E+01 0.409E+01 0.172E-03 -.288E-03 0.218E-03
-.896E+02 0.304E+02 0.822E+01 0.947E+02 -.331E+02 -.825E+01 -.510E+01 0.264E+01 0.846E-01 0.114E-03 0.431E-03 0.280E-03
-.611E+02 0.394E+02 -.545E+02 0.626E+02 -.430E+02 0.588E+02 -.146E+01 0.358E+01 -.427E+01 0.118E-03 0.107E-03 0.940E-04
0.721E+02 0.104E+03 -.131E+01 -.764E+02 -.110E+03 0.137E+01 0.426E+01 0.617E+01 -.391E-01 0.368E-04 0.177E-04 -.910E-04
-.640E+02 -.232E+02 0.670E+02 0.677E+02 0.243E+02 -.711E+02 -.378E+01 -.109E+01 0.417E+01 -.110E-03 0.167E-03 0.604E-03
-----------------------------------------------------------------------------------------------
-.343E+01 0.241E+02 0.190E+02 0.213E-12 0.139E-12 -.185E-12 0.349E+01 -.242E+02 -.190E+02 -.176E-01 0.233E-01 0.581E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.28177 5.51344 0.21530 -0.012019 -0.006713 -0.022170
20.44444 6.44045 0.38987 0.047616 0.009831 0.037132
21.46584 5.73901 1.05481 -0.042914 0.044572 -0.020027
21.00729 4.33456 1.27787 0.011478 -0.040370 0.037081
22.66891 6.33637 1.42275 -0.043761 -0.012802 0.007939
22.78987 7.67548 1.06278 0.035090 0.022044 0.017436
21.79577 8.36373 0.36120 -0.022478 0.046584 -0.017507
20.58177 7.77589 0.00932 -0.035153 -0.045349 0.002902
22.28666 9.74547 0.09125 0.040160 0.065660 -0.022621
23.91318 8.61405 1.32920 0.026878 0.008354 -0.003706
24.41436 10.99802 0.66697 -0.011261 0.022045 -0.019686
23.86003 12.28321 0.54362 0.006411 -0.022463 0.017675
24.69389 13.39724 0.45984 0.016968 -0.039865 0.004130
26.08348 13.24984 0.50795 -0.032361 -0.007050 -0.007922
26.63626 11.97604 0.66844 -0.052778 0.013950 -0.041760
25.81079 10.85513 0.73860 -0.048958 0.030753 -0.026256
27.78734 14.60070 39.45157 0.006628 0.034298 -0.022464
27.47061 15.53605 38.46116 0.010620 -0.013570 -0.022113
28.39207 15.81223 37.44872 0.020074 -0.013591 -0.017645
29.62814 15.15967 37.42465 -0.028463 -0.001475 -0.003353
29.94418 14.24395 38.43005 0.021133 0.003977 -0.037851
29.03377 13.96858 39.45434 -0.015256 -0.010963 -0.002205
19.70539 4.29353 0.76269 0.036954 0.029188 -0.012108
23.56810 9.84566 0.70864 0.014574 -0.005091 -0.015486
26.85089 14.40861 0.47240 -0.029753 0.034657 0.003717
18.18592 5.73177 39.72348 -0.005682 0.011828 -0.022269
21.60906 3.40259 1.78904 -0.009188 0.007565 0.021250
21.72195 10.61912 39.45145 -0.004266 -0.020175 0.014691
24.92842 8.38212 1.96706 0.034812 -0.031738 0.033001
23.45078 5.79454 1.95538 0.030325 0.007521 0.013755
19.79393 8.31666 39.48113 0.034397 0.003715 0.007184
22.78098 12.41198 0.48471 0.030718 0.000719 0.005721
24.26954 14.39525 0.34638 -0.001840 0.014605 0.018362
27.71377 11.85293 0.74644 0.055108 -0.034675 -0.013075
26.25480 9.87303 0.87939 0.000109 -0.010309 -0.035407
26.50622 16.04537 38.49902 -0.011895 -0.035166 0.000685
28.14105 16.53688 36.66991 -0.004321 -0.012517 0.044792
30.91373 13.74137 38.41774 -0.008608 0.002867 0.049413
29.30189 13.28518 0.25880 -0.005872 -0.025831 0.024531
19.12820 3.45653 0.76801 -0.030151 -0.032466 0.013492
30.34730 15.36810 36.62989 -0.023075 0.007445 0.010743
-----------------------------------------------------------------------------------
total drift: 0.033365 -0.004051 0.027971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4088773491 eV
energy without entropy= -292.4204944359 energy(sigma->0) = -292.41274971
d Force = 0.1415646E-02[ 0.102E-02, 0.181E-02] d Energy = 0.1445666E-02-0.300E-04
d Force = 0.1876464E+00[ 0.208E+00, 0.167E+00] d Ewald = 0.1876472E+00-0.832E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001446 1 .order -0.001416 -0.001813 -0.001018
(g-gl).g = 0.702E-02 g.g = 0.611E-02 gl.gl = 0.806E-02
g(Force) = 0.611E-02 g(Stress)= 0.000E+00 ortho = 0.192E-03
gamma = 0.87053
trial = 0.28879
opt step = 0.65888 (harmonic = 0.65888) maximal distance =0.01272531
next E = -292.409500 (d E = -0.00207)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.7655691E-03 (-0.1228201E+00)
number of electron 139.9999997 magnetization
augmentation part 5.9268758 magnetization
free energy = -0.292408107134E+03 energy without entropy= -0.292419722702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1436592E-02 (-0.2306158E-02)
number of electron 139.9999997 magnetization
augmentation part 5.9269452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
1.1826
free energy = -0.292409543726E+03 energy without entropy= -0.292421157897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 213
total energy-change (2. order) : 0.7461515E-04 (-0.7988221E-04)
number of electron 139.9999997 magnetization
augmentation part 5.9267574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
0.9770 2.1412
free energy = -0.292409469111E+03 energy without entropy= -0.292421083925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1389797E-03 (-0.3420349E-04)
number of electron 139.9999997 magnetization
augmentation part 5.9270394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
2.2503 1.0072 1.0072
free energy = -0.292409608091E+03 energy without entropy= -0.292421223778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 5) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7461539E-05 (-0.5264838E-05)
number of electron 139.9999997 magnetization
augmentation part 5.9270394 magnetization
free energy = -0.292409615552E+03 energy without entropy= -0.292421230914E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3607 2 -60.4519 3 -60.4390 4 -62.3439 5 -60.3297
6 -60.4458 7 -60.4616 8 -60.3534 9 -62.3454 10 -62.3238
11 -60.3696 12 -59.2611 13 -59.1516 14 -60.5441 15 -59.1957
16 -59.2669 17 -60.4365 18 -59.0306 19 -59.0578 20 -58.9592
21 -59.0740 22 -59.0974 23 -75.5974 24 -75.8232 25 -81.5781
26 -80.9603 27 -80.9452 28 -81.0020 29 -80.9946 30 -43.1936
31 -43.1872 32 -42.3733 33 -42.4234 34 -42.5815 35 -42.3963
36 -42.3379 37 -42.2814 38 -42.3082 39 -42.5103 40 -45.4533
41 -42.2510
E-fermi : -5.6934 XC(G=0): -0.1220 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4149 2.00000
2 -27.3594 2.00000
3 -26.9719 2.00000
4 -26.9362 2.00000
5 -26.8880 2.00000
6 -24.7304 2.00000
7 -24.5281 2.00000
8 -22.8492 2.00000
9 -21.7812 2.00000
10 -21.4042 2.00000
11 -20.6872 2.00000
12 -20.1178 2.00000
13 -19.2895 2.00000
14 -18.9593 2.00000
15 -18.7214 2.00000
16 -18.5229 2.00000
17 -17.6448 2.00000
18 -17.6099 2.00000
19 -16.8032 2.00000
20 -16.1321 2.00000
21 -15.9413 2.00000
22 -15.3817 2.00000
23 -15.2580 2.00000
24 -15.1343 2.00000
25 -14.9728 2.00000
26 -14.3961 2.00000
27 -13.7864 2.00000
28 -13.6881 2.00000
29 -13.2708 2.00000
30 -12.8803 2.00000
31 -12.5223 2.00000
32 -12.4129 2.00000
33 -12.2165 2.00000
34 -11.9425 2.00000
35 -11.8936 2.00000
36 -11.8219 2.00000
37 -11.7984 2.00000
38 -11.5047 2.00000
39 -11.4294 2.00000
40 -11.2152 2.00000
41 -11.1570 2.00000
42 -11.0104 2.00000
43 -10.9968 2.00000
44 -10.8135 2.00000
45 -10.6754 2.00000
46 -10.5765 2.00000
47 -10.4504 2.00000
48 -10.4077 2.00000
49 -10.3521 2.00000
50 -10.1423 2.00000
51 -10.0671 2.00000
52 -9.8619 2.00000
53 -9.4868 2.00000
54 -9.1446 2.00000
55 -9.0121 2.00000
56 -8.8501 2.00000
57 -8.5552 2.00000
58 -8.0038 2.00000
59 -7.8461 2.00000
60 -7.7603 2.00000
61 -7.6027 2.00000
62 -7.3967 2.00000
63 -7.2667 2.00000
64 -7.1485 2.00000
65 -6.7611 2.00000
66 -6.7096 2.00000
67 -6.6571 2.00000
68 -6.5710 2.00000
69 -6.3477 2.00004
70 -5.8618 1.99996
71 -4.2653 -0.00000
72 -3.2458 -0.00000
73 -2.9418 -0.00000
74 -1.7122 -0.00000
75 -1.5513 -0.00000
76 -1.4067 -0.00000
77 -1.3418 -0.00000
78 -0.7995 -0.00000
79 -0.5980 -0.00000
80 -0.4454 -0.00000
81 -0.2462 0.00000
82 -0.1767 0.00000
83 -0.1421 0.00000
84 -0.1004 0.00000
85 -0.0551 0.00000
86 -0.0305 0.00000
87 0.0127 0.00000
88 0.0453 0.00000
89 0.0800 0.00000
90 0.0997 0.00000
91 0.1072 0.00000
92 0.1138 0.00000
93 0.1204 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.012
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.007 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.007 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.658 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.014
0.009 0.012 -0.010 0.010 8.962 0.019 -0.014 -19.685
total augmentation occupancy for first ion, spin component: 1
9.022 -4.300 -0.071 -0.194 -0.565 -0.013 -0.044 -0.127
-4.300 2.203 0.096 0.112 0.372 0.009 0.028 0.081
-0.071 0.096 1.594 -0.144 0.009 0.148 -0.027 -0.010
-0.194 0.112 -0.144 1.280 0.303 -0.027 0.103 0.051
-0.565 0.372 0.009 0.303 1.898 -0.010 0.051 0.196
-0.013 0.009 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.044 0.028 -0.027 0.103 0.051 -0.004 0.010 0.008
-0.127 0.081 -0.010 0.051 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10148.86390 11693.40100 275.26107 4937.29812 -3570.10470 804.80253
Hartree 11070.97412 12750.32824 3230.91757 4722.99100 -2681.94494 344.06352
E(xc) -555.10557 -556.26573 -564.14867 -0.22680 -4.12086 2.45398
Local -22718.48974-25986.41957 -5155.27916 -9690.73718 6175.01280 -1104.96278
n-local -260.78907 -259.19793 -247.54027 3.46474 6.48242 -8.25690
augment 27.58328 29.52630 27.17697 1.63915 0.58966 0.18611
Kinetic 2278.16362 2319.78220 2424.58172 25.08152 73.77366 -37.96105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3996054 -7.4456229 -7.6309171 -0.4894533 -0.3119554 0.3254072
in kB -0.1852419 -0.1863939 -0.1910325 -0.0122530 -0.0078095 0.0081463
external PRESSURE = -0.1875561 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.328E+02 -.107E+03 -.404E+02 -.330E+02 -.253E+01 -.358E+01 0.166E+00 -.143E-02 -.189E-04 -.226E-02
0.120E+03 -.131E+01 0.538E+02 -.120E+03 0.228E+01 -.543E+02 0.330E+00 -.996E+00 0.514E+00 -.262E-02 0.574E-03 0.370E-04
-.408E+02 0.109E+03 -.522E+02 0.418E+02 -.109E+03 0.526E+02 -.104E+01 -.251E-01 -.430E+00 -.143E-02 -.114E-02 0.459E-02
0.544E+01 0.119E+03 -.357E+02 -.299E+01 -.115E+03 0.357E+02 -.248E+01 -.358E+01 0.386E-01 -.764E-03 -.393E-03 0.210E-02
-.139E+03 0.160E+03 -.118E+03 0.141E+03 -.162E+03 0.119E+03 -.239E+01 0.162E+01 -.160E+01 -.165E-02 0.188E-02 0.682E-02
-.489E+02 0.968E+02 -.618E+02 0.493E+02 -.979E+02 0.622E+02 -.279E+00 0.109E+01 -.455E+00 -.163E-02 0.312E-02 0.663E-02
0.115E+03 -.171E+02 0.538E+02 -.116E+03 0.170E+02 -.543E+02 0.110E+01 0.145E+00 0.442E+00 -.127E-02 0.314E-02 0.346E-02
0.203E+03 -.758E+02 0.114E+03 -.205E+03 0.774E+02 -.115E+03 0.234E+01 -.163E+01 0.156E+01 -.231E-02 0.161E-02 0.594E-03
0.990E+02 -.863E+01 0.427E+02 -.101E+03 0.489E+01 -.425E+02 0.211E+01 0.383E+01 -.269E+00 -.852E-03 0.300E-02 0.189E-02
-.322E+02 0.818E+02 -.603E+02 0.293E+02 -.851E+02 0.600E+02 0.282E+01 0.323E+01 0.300E+00 -.240E-02 0.317E-02 0.385E-02
-.224E+02 -.479E+02 -.168E+02 0.263E+02 0.533E+02 0.165E+02 -.393E+01 -.531E+01 0.265E+00 -.105E-02 -.292E-03 0.129E-02
0.161E+03 -.154E+03 -.177E+02 -.163E+03 0.155E+03 0.178E+02 0.217E+01 -.107E+01 -.140E+00 -.682E-03 -.153E-03 0.534E-02
0.131E+03 -.212E+03 -.107E+02 -.132E+03 0.213E+03 0.104E+02 0.769E+00 -.152E+01 0.363E+00 0.269E-03 0.301E-03 0.170E-02
-.565E+01 -.528E+02 -.459E+02 0.175E+01 0.472E+02 0.456E+02 0.390E+01 0.559E+01 0.242E+00 -.249E-03 -.223E-02 -.505E-02
-.202E+03 0.559E+02 -.490E+02 0.203E+03 -.563E+02 0.495E+02 -.150E+01 0.393E+00 -.516E+00 0.141E-02 -.420E-03 -.113E-01
-.174E+03 0.101E+03 -.234E+02 0.176E+03 -.103E+03 0.234E+02 -.166E+01 0.188E+01 -.235E-01 0.567E-03 -.145E-02 -.767E-02
-.738E+02 -.911E+02 0.125E+02 0.782E+02 0.919E+02 -.179E+02 -.445E+01 -.852E+00 0.540E+01 0.192E-02 -.229E-03 -.284E-02
0.858E+02 -.192E+03 0.884E+02 -.871E+02 0.192E+03 -.888E+02 0.121E+01 -.843E+00 0.376E+00 0.665E-03 -.227E-02 -.254E-02
-.128E+02 -.180E+03 0.183E+03 0.129E+02 0.181E+03 -.184E+03 -.973E-01 -.732E+00 0.875E+00 0.696E-03 -.459E-03 -.631E-03
-.177E+03 -.775E+02 0.175E+03 0.178E+03 0.776E+02 -.176E+03 -.734E+00 -.189E+00 0.906E+00 0.228E-02 0.398E-02 0.182E-02
-.244E+03 0.423E+02 0.433E+02 0.245E+03 -.426E+02 -.437E+02 -.105E+01 0.252E+00 0.341E+00 0.254E-02 0.499E-02 0.207E-02
-.189E+03 0.574E+02 -.752E+02 0.190E+03 -.581E+02 0.761E+02 -.881E+00 0.662E+00 -.822E+00 0.976E-03 0.299E-02 0.672E-03
0.207E+03 0.294E+03 -.782E+01 -.208E+03 -.296E+03 0.821E+01 0.154E+01 0.179E+01 -.395E+00 0.136E-02 -.135E-02 -.825E-03
-.220E+02 -.564E+02 -.183E+02 0.228E+02 0.584E+02 0.188E+02 -.686E+00 -.201E+01 -.516E+00 -.264E-02 0.223E-02 0.644E-02
-.251E+02 -.287E+03 -.226E+03 0.188E+02 0.318E+03 0.255E+03 0.625E+01 -.308E+02 -.283E+02 -.807E-03 -.232E-02 -.768E-02
0.469E+03 0.728E+01 0.182E+03 -.520E+03 0.354E+01 -.205E+03 0.503E+02 -.108E+02 0.229E+02 0.303E-02 -.196E-02 -.100E-01
-.159E+03 0.436E+03 -.194E+03 0.187E+03 -.478E+03 0.217E+03 -.284E+02 0.424E+02 -.237E+02 -.503E-02 0.534E-02 0.637E-02
0.319E+03 -.294E+03 0.281E+03 -.345E+03 0.333E+03 -.310E+03 0.264E+02 -.394E+02 0.298E+02 0.326E-03 0.167E-02 -.391E-02
-.374E+03 0.188E+03 -.306E+03 0.420E+03 -.200E+03 0.336E+03 -.461E+02 0.115E+02 -.297E+02 -.922E-02 0.330E-02 0.644E-02
-.661E+02 0.601E+02 -.506E+02 0.704E+02 -.630E+02 0.535E+02 -.424E+01 0.295E+01 -.291E+01 -.186E-03 0.307E-03 0.641E-03
0.804E+02 -.411E+02 0.490E+02 -.846E+02 0.440E+02 -.518E+02 0.424E+01 -.292E+01 0.286E+01 -.745E-03 0.448E-03 0.324E-04
0.820E+02 -.547E+02 -.433E+01 -.877E+02 0.553E+02 0.395E+01 0.585E+01 -.685E+00 0.388E+00 -.476E-03 0.793E-04 0.633E-03
0.519E+02 -.903E+02 0.223E+01 -.541E+02 0.955E+02 -.280E+01 0.223E+01 -.529E+01 0.594E+00 -.103E-03 0.516E-03 0.182E-03
-.905E+02 0.276E+02 -.194E+02 0.963E+02 -.284E+02 0.198E+02 -.576E+01 0.690E+00 -.404E+00 0.206E-03 0.368E-04 -.125E-02
-.734E+02 0.607E+02 -.676E+01 0.758E+02 -.661E+02 0.757E+01 -.241E+01 0.538E+01 -.848E+00 0.155E-03 0.132E-03 -.102E-02
0.617E+02 -.685E+02 0.183E+02 -.667E+02 0.711E+02 -.181E+02 0.507E+01 -.267E+01 -.209E+00 -.274E-04 -.204E-03 -.188E-03
0.966E+01 -.659E+02 0.684E+02 -.110E+02 0.697E+02 -.725E+02 0.132E+01 -.379E+01 0.409E+01 0.235E-03 -.368E-03 0.281E-03
-.896E+02 0.304E+02 0.816E+01 0.947E+02 -.330E+02 -.819E+01 -.510E+01 0.263E+01 0.829E-01 0.140E-03 0.549E-03 0.352E-03
-.611E+02 0.393E+02 -.546E+02 0.626E+02 -.429E+02 0.588E+02 -.146E+01 0.357E+01 -.426E+01 0.163E-03 0.110E-03 0.131E-03
0.719E+02 0.104E+03 -.114E+01 -.762E+02 -.110E+03 0.118E+01 0.423E+01 0.616E+01 -.273E-01 0.622E-04 0.158E-04 -.108E-03
-.641E+02 -.234E+02 0.669E+02 0.679E+02 0.245E+02 -.711E+02 -.379E+01 -.112E+01 0.418E+01 -.143E-03 0.211E-03 0.775E-03
-----------------------------------------------------------------------------------------------
-.324E+01 0.240E+02 0.189E+02 -.185E-12 0.568E-13 0.185E-12 0.330E+01 -.241E+02 -.189E+02 -.207E-01 0.284E-01 0.789E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.28207 5.51281 0.21407 0.050252 -0.042056 -0.003313
20.44390 6.44040 0.38896 0.086340 -0.020569 0.084368
21.46489 5.73868 1.05743 -0.045420 0.106347 -0.055232
21.00767 4.33476 1.27943 -0.035767 -0.008467 0.023034
22.66782 6.33677 1.42650 -0.070544 -0.037950 0.015721
22.78822 7.67569 1.06704 0.068745 0.047560 0.000828
21.79575 8.36373 0.36290 -0.056460 0.029020 -0.013646
20.58143 7.77589 0.00971 -0.034335 -0.022794 -0.018928
22.28650 9.74488 0.09243 0.042128 0.080181 -0.031938
23.91341 8.61456 1.33243 -0.071049 -0.018196 -0.022575
24.41413 10.99642 0.66877 -0.013104 0.041192 -0.023018
23.85984 12.28179 0.54831 -0.029834 0.006102 0.002301
24.69362 13.39619 0.46103 -0.027340 -0.020471 0.011256
26.08294 13.24875 0.50519 -0.007519 -0.008489 -0.025370
26.63695 11.97518 0.66043 -0.082269 -0.043851 -0.021352
25.81090 10.85362 0.73470 -0.038271 0.055926 -0.038012
27.78792 14.60150 39.45095 -0.003526 0.016824 -0.040501
27.47022 15.53470 38.45931 -0.031652 0.027192 -0.035012
28.39181 15.81258 37.44741 0.021089 -0.025329 -0.004344
29.62964 15.16274 37.42503 -0.063217 -0.004961 0.033995
29.94625 14.24720 38.43092 -0.000469 0.017973 -0.041500
29.03458 13.97090 39.45438 0.025664 -0.032595 0.010460
19.70590 4.29276 0.76249 0.034937 0.003682 -0.007612
23.56641 9.84510 0.71191 0.063999 0.013459 -0.005260
26.85027 14.40687 0.46893 -0.040809 0.059196 0.029327
18.18782 5.72939 39.72048 -0.075242 0.030439 -0.048899
21.60954 3.40479 1.79248 0.013215 -0.040517 0.038563
21.72438 10.61875 39.45021 -0.001468 -0.038186 0.023495
24.92770 8.38234 1.97016 0.083521 -0.032222 0.056085
23.44886 5.79500 1.96102 0.024944 0.013310 0.007373
19.79437 8.31738 39.47906 0.056472 -0.013130 0.024677
22.77941 12.41162 0.49186 0.075235 -0.007757 0.010830
24.26801 14.39510 0.34857 0.016005 -0.022056 0.024555
27.71467 11.85053 0.73372 0.052246 -0.028299 -0.014968
26.25479 9.87120 0.87253 0.007335 -0.013546 -0.034775
26.50348 16.04283 38.49549 0.029418 -0.059507 0.000666
28.13833 16.53540 36.66790 0.001819 -0.007713 0.040804
30.91607 13.74543 38.41907 -0.005095 0.003199 0.051781
29.30344 13.28745 0.25959 -0.013984 -0.010488 0.006461
19.12986 3.45394 0.76615 -0.013608 0.000365 0.012577
30.34857 15.37472 36.63285 0.007619 0.007185 -0.022903
-----------------------------------------------------------------------------------
total drift: 0.039525 -0.007873 0.031440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4096155523 eV
energy without entropy= -292.4212309143 energy(sigma->0) = -292.41348734
d Force = 0.6855612E-03[ 0.661E-04, 0.131E-02] d Energy = 0.7382032E-03-0.526E-04
d Force = 0.3001079E+00[ 0.334E+00, 0.267E+00] d Ewald = 0.3001097E+00-0.187E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.6263872E-03 (-0.7029018E-01)
number of electron 140.0000000 magnetization
augmentation part 5.9262883 magnetization
free energy = -0.292410234478E+03 energy without entropy= -0.292421848241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8410007E-03 (-0.1335241E-02)
number of electron 140.0000000 magnetization
augmentation part 5.9262105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
free energy = -0.292411075479E+03 energy without entropy= -0.292422688469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4187837E-04 (-0.4549193E-04)
number of electron 140.0000000 magnetization
augmentation part 5.9260828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
0.9629 2.1905
free energy = -0.292411033600E+03 energy without entropy= -0.292422647043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8795885E-04 (-0.2107495E-04)
number of electron 140.0000000 magnetization
augmentation part 5.9262527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
2.2591 0.9868 0.9868
free energy = -0.292411121559E+03 energy without entropy= -0.292422735391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 5) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3511183E-05 (-0.3153323E-05)
number of electron 140.0000000 magnetization
augmentation part 5.9262527 magnetization
free energy = -0.292411125070E+03 energy without entropy= -0.292422738649E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3615 2 -60.4519 3 -60.4371 4 -62.3446 5 -60.3292
6 -60.4454 7 -60.4604 8 -60.3535 9 -62.3469 10 -62.3213
11 -60.3674 12 -59.2606 13 -59.1514 14 -60.5445 15 -59.1965
16 -59.2670 17 -60.4370 18 -59.0307 19 -59.0576 20 -58.9599
21 -59.0757 22 -59.0992 23 -75.6007 24 -75.8242 25 -81.5777
26 -80.9578 27 -80.9461 28 -81.0079 29 -80.9858 30 -43.1870
31 -43.1891 32 -42.3759 33 -42.4172 34 -42.5699 35 -42.3900
36 -42.3380 37 -42.2843 38 -42.3107 39 -42.5093 40 -45.4443
41 -42.2511
E-fermi : -5.6924 XC(G=0): -0.1221 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4126 2.00000
2 -27.3547 2.00000
3 -26.9710 2.00000
4 -26.9326 2.00000
5 -26.8824 2.00000
6 -24.7318 2.00000
7 -24.5288 2.00000
8 -22.8465 2.00000
9 -21.7830 2.00000
10 -21.4058 2.00000
11 -20.6863 2.00000
12 -20.1151 2.00000
13 -19.2900 2.00000
14 -18.9585 2.00000
15 -18.7217 2.00000
16 -18.5233 2.00000
17 -17.6444 2.00000
18 -17.6088 2.00000
19 -16.8062 2.00000
20 -16.1314 2.00000
21 -15.9406 2.00000
22 -15.3828 2.00000
23 -15.2586 2.00000
24 -15.1341 2.00000
25 -14.9720 2.00000
26 -14.3937 2.00000
27 -13.7851 2.00000
28 -13.6884 2.00000
29 -13.2676 2.00000
30 -12.8794 2.00000
31 -12.5220 2.00000
32 -12.4128 2.00000
33 -12.2164 2.00000
34 -11.9401 2.00000
35 -11.8930 2.00000
36 -11.8188 2.00000
37 -11.7972 2.00000
38 -11.5035 2.00000
39 -11.4292 2.00000
40 -11.2146 2.00000
41 -11.1557 2.00000
42 -11.0085 2.00000
43 -10.9958 2.00000
44 -10.8133 2.00000
45 -10.6728 2.00000
46 -10.5761 2.00000
47 -10.4477 2.00000
48 -10.4066 2.00000
49 -10.3489 2.00000
50 -10.1396 2.00000
51 -10.0658 2.00000
52 -9.8619 2.00000
53 -9.4878 2.00000
54 -9.1447 2.00000
55 -9.0084 2.00000
56 -8.8518 2.00000
57 -8.5569 2.00000
58 -8.0036 2.00000
59 -7.8454 2.00000
60 -7.7581 2.00000
61 -7.6029 2.00000
62 -7.3965 2.00000
63 -7.2656 2.00000
64 -7.1499 2.00000
65 -6.7612 2.00000
66 -6.7090 2.00000
67 -6.6572 2.00000
68 -6.5712 2.00000
69 -6.3499 2.00003
70 -5.8608 1.99997
71 -4.2648 -0.00000
72 -3.2454 -0.00000
73 -2.9434 -0.00000
74 -1.7116 -0.00000
75 -1.5495 -0.00000
76 -1.4088 -0.00000
77 -1.3410 -0.00000
78 -0.7992 -0.00000
79 -0.5991 -0.00000
80 -0.4472 -0.00000
81 -0.2465 0.00000
82 -0.1785 0.00000
83 -0.1436 0.00000
84 -0.1010 0.00000
85 -0.0539 0.00000
86 -0.0280 0.00000
87 0.0124 0.00000
88 0.0449 0.00000
89 0.0798 0.00000
90 0.0996 0.00000
91 0.1069 0.00000
92 0.1136 0.00000
93 0.1202 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.007 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.007 -4.581 -0.010 0.010 8.962
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.674 -0.013
0.009 0.011 -0.010 0.010 8.962 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
9.006 -4.290 -0.072 -0.192 -0.561 -0.013 -0.044 -0.126
-4.290 2.198 0.098 0.111 0.370 0.010 0.028 0.080
-0.072 0.098 1.593 -0.144 0.009 0.148 -0.027 -0.010
-0.192 0.111 -0.144 1.280 0.303 -0.027 0.103 0.051
-0.561 0.370 0.009 0.303 1.895 -0.010 0.051 0.196
-0.013 0.010 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.044 0.028 -0.027 0.103 0.051 -0.004 0.010 0.008
-0.126 0.080 -0.010 0.051 0.196 -0.003 0.008 0.025
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10146.14593 11690.51005 279.82322 4939.76691 -3572.13853 804.65355
Hartree 11068.80755 12748.29693 3234.13512 4724.73911 -2683.60442 343.97578
E(xc) -555.08896 -556.25262 -564.12480 -0.22351 -4.12276 2.45426
Local -22713.69627-25981.59639 -5162.95831 -9694.92648 6178.65298 -1104.72735
n-local -260.72979 -259.16727 -247.53902 3.44433 6.48246 -8.24565
augment 27.57962 29.52658 27.17578 1.63930 0.59149 0.18415
Kinetic 2278.00591 2319.79009 2424.42009 25.10292 73.84974 -38.04331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5761512 -7.4927637 -7.6680661 -0.4574304 -0.2890414 0.2514289
in kB -0.1896615 -0.1875740 -0.1919625 -0.0114513 -0.0072359 0.0062943
external PRESSURE = -0.1897327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.330E+02 -.107E+03 -.404E+02 -.331E+02 -.253E+01 -.359E+01 0.162E+00 0.321E-03 -.460E-03 -.103E-02
0.120E+03 -.131E+01 0.541E+02 -.120E+03 0.229E+01 -.545E+02 0.303E+00 -.993E+00 0.513E+00 0.821E-04 0.675E-03 0.121E-02
-.406E+02 0.109E+03 -.524E+02 0.416E+02 -.108E+03 0.528E+02 -.102E+01 -.390E-01 -.426E+00 -.231E-02 0.101E-02 0.290E-02
0.553E+01 0.119E+03 -.357E+02 -.308E+01 -.115E+03 0.357E+02 -.248E+01 -.358E+01 0.387E-01 -.146E-02 -.185E-03 0.160E-02
-.139E+03 0.160E+03 -.118E+03 0.141E+03 -.162E+03 0.120E+03 -.237E+01 0.165E+01 -.160E+01 -.347E-02 0.110E-02 0.484E-02
-.486E+02 0.968E+02 -.623E+02 0.489E+02 -.978E+02 0.627E+02 -.288E+00 0.108E+01 -.474E+00 -.208E-02 0.311E-02 0.488E-02
0.115E+03 -.171E+02 0.537E+02 -.116E+03 0.170E+02 -.542E+02 0.110E+01 0.139E+00 0.452E+00 -.216E-02 0.375E-02 0.195E-02
0.203E+03 -.759E+02 0.114E+03 -.205E+03 0.775E+02 -.116E+03 0.236E+01 -.162E+01 0.156E+01 -.189E-02 0.196E-02 0.361E-03
0.990E+02 -.841E+01 0.425E+02 -.101E+03 0.461E+01 -.423E+02 0.210E+01 0.381E+01 -.268E+00 -.121E-02 0.309E-02 0.101E-02
-.325E+02 0.819E+02 -.607E+02 0.297E+02 -.852E+02 0.604E+02 0.281E+01 0.324E+01 0.299E+00 -.362E-02 0.378E-02 0.187E-02
-.226E+02 -.479E+02 -.170E+02 0.265E+02 0.532E+02 0.167E+02 -.393E+01 -.530E+01 0.277E+00 -.159E-02 0.117E-02 0.277E-04
0.161E+03 -.155E+03 -.185E+02 -.163E+03 0.156E+03 0.187E+02 0.217E+01 -.105E+01 -.160E+00 -.698E-03 -.446E-03 0.382E-02
0.131E+03 -.212E+03 -.110E+02 -.132E+03 0.213E+03 0.106E+02 0.766E+00 -.151E+01 0.369E+00 -.201E-03 -.736E-03 0.108E-02
-.574E+01 -.527E+02 -.456E+02 0.183E+01 0.472E+02 0.454E+02 0.390E+01 0.559E+01 0.229E+00 -.135E-02 -.199E-02 -.455E-02
-.202E+03 0.560E+02 -.479E+02 0.203E+03 -.565E+02 0.484E+02 -.148E+01 0.391E+00 -.493E+00 -.138E-02 0.483E-04 -.101E-01
-.174E+03 0.101E+03 -.230E+02 0.176E+03 -.103E+03 0.230E+02 -.165E+01 0.186E+01 -.220E-01 -.136E-02 0.159E-02 -.753E-02
-.739E+02 -.912E+02 0.122E+02 0.784E+02 0.921E+02 -.176E+02 -.446E+01 -.877E+00 0.539E+01 0.115E-02 0.302E-03 -.300E-02
0.860E+02 -.191E+03 0.886E+02 -.872E+02 0.192E+03 -.890E+02 0.122E+01 -.841E+00 0.389E+00 0.175E-03 -.154E-02 -.266E-02
-.127E+02 -.180E+03 0.183E+03 0.128E+02 0.181E+03 -.184E+03 -.116E+00 -.732E+00 0.882E+00 0.250E-03 -.760E-03 -.134E-03
-.177E+03 -.776E+02 0.175E+03 0.178E+03 0.778E+02 -.176E+03 -.725E+00 -.182E+00 0.899E+00 0.446E-03 0.307E-02 0.225E-02
-.244E+03 0.421E+02 0.431E+02 0.245E+03 -.424E+02 -.435E+02 -.107E+01 0.243E+00 0.353E+00 0.172E-02 0.402E-02 0.152E-02
-.189E+03 0.573E+02 -.754E+02 0.190E+03 -.580E+02 0.762E+02 -.877E+00 0.674E+00 -.823E+00 0.118E-02 0.219E-02 0.181E-03
0.207E+03 0.294E+03 -.764E+01 -.208E+03 -.296E+03 0.804E+01 0.155E+01 0.178E+01 -.404E+00 0.104E-02 -.269E-02 -.230E-03
-.218E+02 -.563E+02 -.189E+02 0.226E+02 0.584E+02 0.195E+02 -.649E+00 -.203E+01 -.555E+00 -.250E-02 0.376E-02 0.363E-02
-.249E+02 -.286E+03 -.226E+03 0.186E+02 0.317E+03 0.254E+03 0.631E+01 -.308E+02 -.283E+02 -.190E-02 -.127E-02 -.590E-02
0.469E+03 0.756E+01 0.183E+03 -.519E+03 0.320E+01 -.205E+03 0.503E+02 -.107E+02 0.229E+02 -.195E-02 -.133E-02 -.982E-02
-.159E+03 0.436E+03 -.194E+03 0.187E+03 -.478E+03 0.218E+03 -.284E+02 0.423E+02 -.238E+02 -.399E-02 0.848E-03 0.704E-02
0.318E+03 -.294E+03 0.281E+03 -.345E+03 0.333E+03 -.311E+03 0.264E+02 -.394E+02 0.299E+02 -.930E-04 -.816E-03 -.175E-02
-.373E+03 0.188E+03 -.306E+03 0.419E+03 -.199E+03 0.336E+03 -.460E+02 0.115E+02 -.296E+02 -.539E-02 0.308E-02 0.575E-02
-.661E+02 0.600E+02 -.507E+02 0.703E+02 -.629E+02 0.536E+02 -.424E+01 0.294E+01 -.291E+01 -.428E-03 0.703E-04 0.467E-03
0.803E+02 -.411E+02 0.491E+02 -.845E+02 0.440E+02 -.519E+02 0.423E+01 -.292E+01 0.287E+01 -.384E-03 0.638E-03 0.379E-04
0.820E+02 -.547E+02 -.457E+01 -.878E+02 0.554E+02 0.420E+01 0.585E+01 -.690E+00 0.378E+00 -.107E-03 -.124E-04 0.444E-03
0.519E+02 -.902E+02 0.213E+01 -.541E+02 0.955E+02 -.269E+01 0.223E+01 -.528E+01 0.588E+00 -.105E-03 0.165E-03 0.836E-04
-.905E+02 0.278E+02 -.190E+02 0.962E+02 -.285E+02 0.194E+02 -.573E+01 0.692E+00 -.383E+00 0.160E-03 0.177E-03 -.123E-02
-.734E+02 0.608E+02 -.649E+01 0.758E+02 -.662E+02 0.728E+01 -.241E+01 0.537E+01 -.834E+00 -.233E-04 0.521E-03 -.111E-02
0.617E+02 -.684E+02 0.184E+02 -.668E+02 0.710E+02 -.182E+02 0.508E+01 -.266E+01 -.205E+00 0.150E-03 -.280E-03 -.250E-03
0.977E+01 -.658E+02 0.685E+02 -.111E+02 0.696E+02 -.725E+02 0.134E+01 -.378E+01 0.410E+01 0.140E-03 -.423E-03 0.363E-03
-.897E+02 0.303E+02 0.808E+01 0.948E+02 -.329E+02 -.810E+01 -.510E+01 0.263E+01 0.748E-01 0.527E-04 0.447E-03 0.314E-03
-.611E+02 0.393E+02 -.546E+02 0.626E+02 -.428E+02 0.589E+02 -.146E+01 0.357E+01 -.426E+01 0.229E-03 0.154E-03 -.174E-04
0.718E+02 0.104E+03 -.103E+01 -.760E+02 -.110E+03 0.106E+01 0.421E+01 0.615E+01 -.199E-01 -.620E-04 -.413E-03 -.131E-04
-.641E+02 -.236E+02 0.668E+02 0.679E+02 0.247E+02 -.710E+02 -.380E+01 -.113E+01 0.417E+01 -.149E-03 0.190E-03 0.628E-03
-----------------------------------------------------------------------------------------------
-.330E+01 0.241E+02 0.188E+02 0.426E-13 0.227E-12 -.995E-13 0.337E+01 -.242E+02 -.188E+02 -.348E-01 0.275E-01 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.28282 5.51190 0.21314 0.009687 -0.030729 -0.026570
20.44441 6.44014 0.38916 0.032187 -0.008400 0.064373
21.46371 5.73955 1.05878 -0.013208 0.064770 -0.032669
21.00758 4.33481 1.28083 -0.029262 0.005484 0.024742
22.66629 6.33668 1.42944 -0.036509 0.001674 0.021503
22.78771 7.67634 1.07020 0.030666 0.024180 -0.021563
21.79514 8.36403 0.36401 -0.042358 0.013982 0.001297
20.58083 7.77565 0.00981 0.004734 -0.005426 -0.012808
22.28683 9.74527 0.09296 0.048986 0.018124 -0.002770
23.91284 8.61474 1.33458 -0.009880 -0.035072 0.027896
24.41383 10.99566 0.66986 -0.015171 0.042634 -0.019286
23.85940 12.28081 0.55180 -0.027383 0.021475 -0.008815
24.69313 13.39519 0.46203 -0.042693 0.000945 0.013450
26.08247 13.24785 0.50289 -0.003351 0.000659 -0.033488
26.63661 11.97409 0.65429 -0.025416 -0.050345 -0.006937
25.81058 10.85309 0.73142 -0.026490 0.014845 -0.038986
27.78831 14.60226 39.45007 -0.008413 -0.003838 -0.037059
27.46960 15.53398 38.45758 -0.028648 0.028065 -0.033106
28.39184 15.81257 37.44640 -0.013259 -0.017456 0.009008
29.63009 15.16496 37.42567 -0.035370 -0.001386 0.016650
29.94777 14.24980 38.43113 -0.021092 0.004965 -0.007404
29.03544 13.97227 39.45452 0.037723 -0.022434 -0.001843
19.70664 4.29222 0.76227 0.007059 -0.037953 -0.007796
23.56582 9.84484 0.71428 0.077929 0.021083 -0.004199
26.84938 14.40621 0.46667 -0.040938 0.062400 0.031975
18.18844 5.72795 39.71775 -0.021668 0.020796 -0.022795
21.61003 3.40600 1.79544 0.003773 -0.037082 0.031050
21.72617 10.61808 39.44954 -0.020829 0.004359 -0.003523
24.92804 8.38218 1.97303 0.015776 -0.013304 0.009963
23.44770 5.79548 1.96526 0.005478 0.017657 -0.003483
19.79528 8.31777 39.47779 0.049049 -0.018253 0.024188
22.77904 12.41128 0.49726 0.071003 -0.008908 0.013532
24.26704 14.39476 0.35045 0.024738 -0.042729 0.028846
27.71588 11.84847 0.72416 0.004533 -0.020769 -0.018981
26.25486 9.86971 0.86710 -0.001823 0.008349 -0.037091
26.50177 16.04034 38.49288 0.033649 -0.060576 -0.000837
28.13633 16.53422 36.66684 0.008652 -0.001589 0.031598
30.91775 13.74846 38.42059 -0.001571 0.006830 0.047162
29.30444 13.28901 0.26025 -0.016336 -0.004039 -0.001298
19.13094 3.45203 0.76490 0.006560 0.034654 0.012035
30.34959 15.37968 36.63480 0.009486 0.002358 -0.025960
-----------------------------------------------------------------------------------
total drift: 0.041747 -0.009838 0.024145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4111250702 eV
energy without entropy= -292.4227386490 energy(sigma->0) = -292.41499626
d Force = 0.1469443E-02[ 0.109E-02, 0.185E-02] d Energy = 0.1509518E-02-0.401E-04
d Force = 0.1046897E+01[ 0.107E+01, 0.103E+01] d Ewald = 0.1046898E+01-0.587E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001510 1 .order -0.001469 -0.001848 -0.001091
(g-gl).g = 0.774E-02 g.g = 0.833E-02 gl.gl = 0.611E-02
g(Force) = 0.833E-02 g(Stress)= 0.000E+00 ortho = 0.179E-03
gamma = 1.26709
trial = 0.21590
opt step = 0.40989 (harmonic = 0.52680) maximal distance =0.01024489
next E = -292.411644 (d E = -0.00203)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) :-0.1281375E-04 (-0.5675691E-01)
number of electron 140.0000003 magnetization
augmentation part 5.9256209 magnetization
free energy = -0.292411134373E+03 energy without entropy= -0.292422746677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6795722E-03 (-0.1076564E-02)
number of electron 140.0000003 magnetization
augmentation part 5.9255479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
free energy = -0.292411813945E+03 energy without entropy= -0.292423425609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3704775E-04 (-0.3661774E-04)
number of electron 140.0000003 magnetization
augmentation part 5.9254343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
0.9613 2.1921
free energy = -0.292411776897E+03 energy without entropy= -0.292423388927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6949949E-04 (-0.1703246E-04)
number of electron 140.0000003 magnetization
augmentation part 5.9255883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
2.2573 0.9896 0.9896
free energy = -0.292411846397E+03 energy without entropy= -0.292423458737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3156644E-05 (-0.2449260E-05)
number of electron 140.0000003 magnetization
augmentation part 5.9255883 magnetization
free energy = -0.292411849553E+03 energy without entropy= -0.292423461679E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -62.3616 2 -60.4522 3 -60.4357 4 -62.3446 5 -60.3288
6 -60.4450 7 -60.4592 8 -60.3537 9 -62.3485 10 -62.3192
11 -60.3657 12 -59.2606 13 -59.1515 14 -60.5452 15 -59.1974
16 -59.2674 17 -60.4376 18 -59.0312 19 -59.0577 20 -58.9606
21 -59.0774 22 -59.1009 23 -75.6032 24 -75.8253 25 -81.5779
26 -80.9554 27 -80.9467 28 -81.0132 29 -80.9781 30 -43.1810
31 -43.1910 32 -42.3784 33 -42.4116 34 -42.5593 35 -42.3841
36 -42.3383 37 -42.2870 38 -42.3130 39 -42.5086 40 -45.4365
41 -42.2509
E-fermi : -5.6916 XC(G=0): -0.1224 alpha+bet : -0.0482
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4113 2.00000
2 -27.3503 2.00000
3 -26.9704 2.00000
4 -26.9287 2.00000
5 -26.8770 2.00000
6 -24.7332 2.00000
7 -24.5294 2.00000
8 -22.8441 2.00000
9 -21.7846 2.00000
10 -21.4073 2.00000
11 -20.6857 2.00000
12 -20.1127 2.00000
13 -19.2906 2.00000
14 -18.9579 2.00000
15 -18.7221 2.00000
16 -18.5237 2.00000
17 -17.6441 2.00000
18 -17.6078 2.00000
19 -16.8089 2.00000
20 -16.1308 2.00000
21 -15.9400 2.00000
22 -15.3839 2.00000
23 -15.2592 2.00000
24 -15.1341 2.00000
25 -14.9714 2.00000
26 -14.3916 2.00000
27 -13.7839 2.00000
28 -13.6887 2.00000
29 -13.2647 2.00000
30 -12.8787 2.00000
31 -12.5219 2.00000
32 -12.4127 2.00000
33 -12.2164 2.00000
34 -11.9380 2.00000
35 -11.8925 2.00000
36 -11.8164 2.00000
37 -11.7958 2.00000
38 -11.5025 2.00000
39 -11.4291 2.00000
40 -11.2142 2.00000
41 -11.1546 2.00000
42 -11.0067 2.00000
43 -10.9949 2.00000
44 -10.8132 2.00000
45 -10.6704 2.00000
46 -10.5758 2.00000
47 -10.4452 2.00000
48 -10.4058 2.00000
49 -10.3460 2.00000
50 -10.1372 2.00000
51 -10.0648 2.00000
52 -9.8619 2.00000
53 -9.4887 2.00000
54 -9.1449 2.00000
55 -9.0051 2.00000
56 -8.8534 2.00000
57 -8.5584 2.00000
58 -8.0036 2.00000
59 -7.8447 2.00000
60 -7.7561 2.00000
61 -7.6030 2.00000
62 -7.3962 2.00000
63 -7.2646 2.00000
64 -7.1514 2.00000
65 -6.7613 2.00000
66 -6.7085 2.00000
67 -6.6573 2.00000
68 -6.5714 2.00000
69 -6.3521 2.00003
70 -5.8600 1.99997
71 -4.2644 -0.00000
72 -3.2451 -0.00000
73 -2.9448 -0.00000
74 -1.7112 -0.00000
75 -1.5480 -0.00000
76 -1.4108 -0.00000
77 -1.3402 -0.00000
78 -0.7995 -0.00000
79 -0.6004 -0.00000
80 -0.4491 -0.00000
81 -0.2469 0.00000
82 -0.1803 0.00000
83 -0.1449 0.00000
84 -0.1016 0.00000
85 -0.0529 0.00000
86 -0.0260 0.00000
87 0.0119 0.00000
88 0.0444 0.00000
89 0.0795 0.00000
90 0.0993 0.00000
91 0.1066 0.00000
92 0.1134 0.00000
93 0.1199 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.461 13.917 -0.004 0.000 -0.002 0.011 -0.000 0.009
13.917 18.515 -0.005 0.000 -0.003 0.014 -0.000 0.011
-0.004 -0.005 -4.570 0.002 0.006 8.945 -0.004 -0.010
0.000 0.000 0.002 -4.572 -0.007 -0.004 8.951 0.010
-0.002 -0.003 0.006 -0.007 -4.581 -0.010 0.010 8.963
0.011 0.014 8.945 -0.004 -0.010 -19.659 0.005 0.019
-0.000 -0.000 -0.004 8.951 0.010 0.005 -19.675 -0.013
0.009 0.011 -0.010 0.010 8.963 0.019 -0.013 -19.686
total augmentation occupancy for first ion, spin component: 1
8.993 -4.283 -0.074 -0.192 -0.557 -0.013 -0.044 -0.125
-4.283 2.194 0.099 0.111 0.368 0.010 0.028 0.080
-0.074 0.099 1.593 -0.144 0.010 0.148 -0.027 -0.010
-0.192 0.111 -0.144 1.280 0.304 -0.027 0.103 0.051
-0.557 0.368 0.010 0.304 1.893 -0.010 0.051 0.196
-0.013 0.010 0.148 -0.027 -0.010 0.015 -0.004 -0.003
-0.044 0.028 -0.027 0.103 0.051 -0.004 0.010 0.008
-0.125 0.080 -0.010 0.051 0.196 -0.003 0.008 0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.39986 1.39986 1.39986
Ewald 10143.65608 11687.88777 283.96354 4941.98496 -3573.94362 804.51148
Hartree 11066.82828 12746.46058 3237.04678 4726.31098 -2685.07845 343.88904
E(xc) -555.07356 -556.24030 -564.10279 -0.22049 -4.12449 2.45448
Local -22709.31045-25977.22805 -5169.91673 -9698.69155 6181.88390 -1104.49900
n-local -260.67202 -259.13768 -247.53473 3.42666 6.48434 -8.23744
augment 27.57647 29.52694 27.17474 1.63929 0.59316 0.18240
Kinetic 2277.86270 2319.79616 2424.27319 25.12020 73.91745 -38.11605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7326426 -7.5347249 -7.6961567 -0.4299541 -0.2677204 0.1849076
in kB -0.1935791 -0.1886245 -0.1926657 -0.0107635 -0.0067021 0.0046290
external PRESSURE = -0.1916231 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 0.439E+02 0.331E+02 -.108E+03 -.403E+02 -.333E+02 -.253E+01 -.360E+01 0.158E+00 0.480E-03 -.515E-03 -.881E-03
0.120E+03 -.131E+01 0.543E+02 -.120E+03 0.230E+01 -.548E+02 0.280E+00 -.989E+00 0.513E+00 0.703E-04 0.585E-03 0.114E-02
-.404E+02 0.109E+03 -.526E+02 0.415E+02 -.108E+03 0.530E+02 -.100E+01 -.513E-01 -.422E+00 -.233E-02 0.815E-03 0.267E-02
0.561E+01 0.119E+03 -.357E+02 -.316E+01 -.115E+03 0.356E+02 -.248E+01 -.358E+01 0.393E-01 -.138E-02 -.323E-03 0.161E-02
-.139E+03 0.160E+03 -.118E+03 0.141E+03 -.161E+03 0.120E+03 -.235E+01 0.167E+01 -.160E+01 -.361E-02 0.857E-03 0.433E-02
-.483E+02 0.967E+02 -.627E+02 0.486E+02 -.978E+02 0.631E+02 -.296E+00 0.108E+01 -.491E+00 -.239E-02 0.280E-02 0.433E-02
0.115E+03 -.171E+02 0.537E+02 -.116E+03 0.169E+02 -.541E+02 0.111E+01 0.134E+00 0.460E+00 -.223E-02 0.358E-02 0.163E-02
0.203E+03 -.759E+02 0.114E+03 -.205E+03 0.775E+02 -.116E+03 0.238E+01 -.161E+01 0.156E+01 -.175E-02 0.182E-02 0.316E-03
0.989E+02 -.820E+01 0.424E+02 -.101E+03 0.436E+01 -.421E+02 0.210E+01 0.381E+01 -.267E+00 -.126E-02 0.295E-02 0.709E-03
-.329E+02 0.820E+02 -.610E+02 0.301E+02 -.853E+02 0.607E+02 0.280E+01 0.324E+01 0.299E+00 -.352E-02 0.362E-02 0.163E-02
-.227E+02 -.478E+02 -.172E+02 0.266E+02 0.531E+02 0.169E+02 -.393E+01 -.529E+01 0.286E+00 -.165E-02 0.131E-02 -.237E-03
0.161E+03 -.155E+03 -.192E+02 -.163E+03 0.156E+03 0.194E+02 0.216E+01 -.104E+01 -.178E+00 -.747E-03 -.400E-03 0.327E-02
0.131E+03 -.212E+03 -.112E+02 -.132E+03 0.213E+03 0.108E+02 0.764E+00 -.150E+01 0.376E+00 -.237E-03 -.769E-03 0.750E-03
-.581E+01 -.527E+02 -.454E+02 0.191E+01 0.471E+02 0.452E+02 0.390E+01 0.560E+01 0.216E+00 -.137E-02 -.195E-02 -.452E-02
-.202E+03 0.562E+02 -.469E+02 0.204E+03 -.566E+02 0.474E+02 -.146E+01 0.391E+00 -.471E+00 -.140E-02 0.263E-03 -.946E-02
-.174E+03 0.101E+03 -.226E+02 0.176E+03 -.103E+03 0.226E+02 -.164E+01 0.184E+01 -.227E-01 -.144E-02 0.177E-02 -.712E-02
-.741E+02 -.914E+02 0.120E+02 0.785E+02 0.923E+02 -.174E+02 -.447E+01 -.899E+00 0.538E+01 0.116E-02 0.199E-03 -.311E-02
0.862E+02 -.191E+03 0.888E+02 -.874E+02 0.192E+03 -.892E+02 0.122E+01 -.838E+00 0.397E+00 0.226E-03 -.147E-02 -.256E-02
-.126E+02 -.180E+03 0.183E+03 0.127E+02 0.181E+03 -.184E+03 -.133E+00 -.731E+00 0.889E+00 0.212E-03 -.720E-03 -.823E-04
-.177E+03 -.777E+02 0.175E+03 0.178E+03 0.779E+02 -.176E+03 -.717E+00 -.175E+00 0.895E+00 0.368E-03 0.282E-02 0.210E-02
-.244E+03 0.420E+02 0.429E+02 0.245E+03 -.422E+02 -.433E+02 -.108E+01 0.237E+00 0.363E+00 0.155E-02 0.372E-02 0.138E-02
-.189E+03 0.572E+02 -.755E+02 0.190E+03 -.579E+02 0.763E+02 -.875E+00 0.683E+00 -.821E+00 0.107E-02 0.205E-02 0.135E-04
0.207E+03 0.294E+03 -.749E+01 -.208E+03 -.296E+03 0.789E+01 0.156E+01 0.178E+01 -.413E+00 0.908E-03 -.270E-02 -.414E-04
-.217E+02 -.563E+02 -.195E+02 0.224E+02 0.584E+02 0.201E+02 -.616E+00 -.204E+01 -.591E+00 -.272E-02 0.392E-02 0.282E-02
-.247E+02 -.286E+03 -.226E+03 0.183E+02 0.317E+03 0.254E+03 0.636E+01 -.308E+02 -.283E+02 -.169E-02 -.133E-02 -.571E-02
0.468E+03 0.782E+01 0.183E+03 -.518E+03 0.290E+01 -.206E+03 0.502E+02 -.107E+02 0.230E+02 -.141E-02 -.145E-02 -.861E-02
-.159E+03 0.435E+03 -.195E+03 0.187E+03 -.478E+03 0.218E+03 -.285E+02 0.422E+02 -.239E+02 -.391E-02 0.552E-03 0.636E-02
0.318E+03 -.294E+03 0.282E+03 -.345E+03 0.333E+03 -.312E+03 0.264E+02 -.394E+02 0.300E+02 -.943E-04 -.681E-03 -.173E-02
-.373E+03 0.188E+03 -.306E+03 0.419E+03 -.199E+03 0.336E+03 -.459E+02 0.115E+02 -.296E+02 -.487E-02 0.299E-02 0.516E-02
-.660E+02 0.600E+02 -.508E+02 0.702E+02 -.629E+02 0.537E+02 -.423E+01 0.293E+01 -.291E+01 -.503E-03 0.229E-04 0.400E-03
0.803E+02 -.411E+02 0.492E+02 -.845E+02 0.440E+02 -.520E+02 0.423E+01 -.293E+01 0.288E+01 -.314E-03 0.606E-03 0.309E-04
0.821E+02 -.547E+02 -.478E+01 -.878E+02 0.554E+02 0.443E+01 0.585E+01 -.694E+00 0.370E+00 -.139E-03 -.989E-05 0.361E-03
0.519E+02 -.902E+02 0.204E+01 -.541E+02 0.954E+02 -.259E+01 0.222E+01 -.527E+01 0.583E+00 -.130E-03 0.130E-03 0.271E-04
-.904E+02 0.279E+02 -.187E+02 0.961E+02 -.286E+02 0.190E+02 -.572E+01 0.694E+00 -.365E+00 0.137E-03 0.212E-03 -.118E-02
-.733E+02 0.608E+02 -.624E+01 0.757E+02 -.662E+02 0.703E+01 -.240E+01 0.536E+01 -.822E+00 -.551E-04 0.547E-03 -.107E-02
0.618E+02 -.682E+02 0.185E+02 -.668E+02 0.708E+02 -.183E+02 0.508E+01 -.265E+01 -.201E+00 0.144E-03 -.268E-03 -.275E-03
0.988E+01 -.658E+02 0.685E+02 -.112E+02 0.696E+02 -.726E+02 0.135E+01 -.378E+01 0.410E+01 0.121E-03 -.391E-03 0.337E-03
-.897E+02 0.303E+02 0.800E+01 0.948E+02 -.329E+02 -.802E+01 -.510E+01 0.263E+01 0.675E-01 0.496E-04 0.423E-03 0.288E-03
-.611E+02 0.392E+02 -.547E+02 0.626E+02 -.428E+02 0.589E+02 -.146E+01 0.357E+01 -.426E+01 0.229E-03 0.164E-03 -.642E-04
0.717E+02 0.104E+03 -.932E+00 -.759E+02 -.110E+03 0.958E+00 0.419E+01 0.614E+01 -.133E-01 -.440E-04 -.414E-03 0.164E-04
-.642E+02 -.238E+02 0.667E+02 0.680E+02 0.249E+02 -.709E+02 -.380E+01 -.115E+01 0.417E+01 -.148E-03 0.179E-03 0.593E-03
-----------------------------------------------------------------------------------------------
-.336E+01 0.242E+02 0.187E+02 -.469E-12 0.341E-12 -.256E-12 0.344E+01 -.242E+02 -.186E+02 -.346E-01 0.255E-01 -.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
19.28349 5.51109 0.21229 -0.026081 -0.020773 -0.048267
20.44487 6.43992 0.38935 -0.016365 0.002632 0.046966
21.46265 5.74032 1.06001 0.016615 0.027309 -0.011880
21.00750 4.33487 1.28208 -0.024229 0.017931 0.026591
22.66491 6.33659 1.43209 -0.006220 0.036762 0.026175
22.78726 7.67693 1.07304 -0.003529 0.004311 -0.041484
21.79460 8.36430 0.36500 -0.030414 0.000764 0.014136
20.58028 7.77543 0.00989 0.039308 0.010095 -0.007013
22.28712 9.74563 0.09344 0.055238 -0.037917 0.023747
23.91233 8.61491 1.33651 0.044179 -0.050162 0.073882
24.41355 10.99498 0.67084 -0.015928 0.044486 -0.017222
23.85899 12.27992 0.55494 -0.024484 0.037772 -0.018564
24.69270 13.39430 0.46293 -0.056253 0.019623 0.016756
26.08204 13.24705 0.50082 0.000804 0.008876 -0.040852
26.63629 11.97310 0.64877 0.024899 -0.055922 0.007703
25.81029 10.85260 0.72847 -0.014928 -0.021808 -0.042019
27.78866 14.60295 39.44928 -0.013392 -0.022753 -0.033764
27.46905 15.53334 38.45602 -0.024571 0.029396 -0.034830
28.39186 15.81256 37.44549 -0.044333 -0.010508 0.021392
29.63049 15.16695 37.42624 -0.010875 0.002178 0.002644
29.94914 14.25213 38.43132 -0.040272 -0.006558 0.022442
29.03622 13.97350 39.45464 0.047021 -0.014985 -0.011593
19.70730 4.29175 0.76207 -0.017640 -0.075708 -0.007962
23.56530 9.84460 0.71640 0.090538 0.028106 -0.003200
26.84859 14.40561 0.46465 -0.040587 0.065387 0.036003
18.18899 5.72666 39.71530 0.025303 0.012336 0.000863
21.61047 3.40708 1.79809 -0.004493 -0.034552 0.023431
21.72777 10.61748 39.44894 -0.037510 0.043076 -0.028401
24.92835 8.38203 1.97561 -0.044636 0.004198 -0.031508
23.44665 5.79592 1.96908 -0.011904 0.021312 -0.013162
19.79610 8.31812 39.47664 0.042525 -0.023167 0.023769
22.77871 12.41097 0.50211 0.067605 -0.010229 0.015888
24.26617 14.39445 0.35213 0.032588 -0.061566 0.032571
27.71696 11.84662 0.71557 -0.038417 -0.014003 -0.022452
26.25492 9.86837 0.86222 -0.010182 0.027955 -0.039158
26.50023 16.03809 38.49054 0.037620 -0.061892 -0.002307
28.13454 16.53316 36.66589 0.014727 0.003596 0.023284
30.91925 13.75118 38.42196 0.001439 0.009946 0.042915
29.30534 13.29042 0.26083 -0.018493 0.001492 -0.008339
19.13191 3.45031 0.76378 0.024364 0.065254 0.011628
30.35051 15.38415 36.63655 0.010964 -0.002289 -0.028811
-----------------------------------------------------------------------------------
total drift: 0.045661 -0.002840 0.021717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.4118495534 eV
energy without entropy= -292.4234616788 energy(sigma->0) = -292.41572026
d Force = 0.6689993E-03[ 0.358E-03, 0.980E-03] d Energy = 0.7244832E-03-0.555E-04
d Force = 0.9718660E+00[ 0.987E+00, 0.957E+00] d Ewald = 0.9718664E+00-0.451E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 186
total energy-change (2. order) : 0.3167063E-02 (-0.2268192E+00)
number of electron 140.0000006 magnetization
augmentation part 5.9243533 magnetization
free energy = -0.292408679334E+03 energy without entropy= -0.292420289299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2710487E-02 (-0.4291171E-02)
number of electron 140.0000006 magnetization
augmentation part 5.9243230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
1.1864
free energy = -0.292411389821E+03 energy without entropy= -0.292422998675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1745246E-03 (-0.1471040E-03)
number of electron 140.0000006 magnetization
augmentation part 5.9239819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
0.9670 2.1731
free energy = -0.292411215297E+03 energy without entropy= -0.292422824732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 4) ---------------------------------------