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 2024.02.17 22:20:31
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Sn_DMA_(OH)3 + H2O
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 = 180
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 = 1.41 0.73 0.32 0.75 0.77
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
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
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 = 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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: Sn_DMA_(OH)3 + H2O
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 0.564 0.507 0.550- 4 2.14 3 2.14 2 2.14 17 2.16 5 2.53
2 0.432 0.561 0.538- 6 1.05 1 2.14
3 0.571 0.382 0.483- 7 1.05 1 2.14
4 0.657 0.598 0.492- 14 1.05 1 2.14
5 0.667 0.414 0.646- 15 1.05 16 1.05 17 1.68 1 2.53
6 0.385 0.510 0.546- 2 1.05
7 0.537 0.386 0.422- 3 1.05
8 0.607 0.631 0.699- 18 1.09
9 0.510 0.586 0.750- 18 1.09
10 0.615 0.574 0.803- 18 1.09
11 0.560 0.393 0.790- 19 1.09
12 0.523 0.366 0.681- 19 1.09
13 0.468 0.451 0.742- 19 1.09
14 0.623 0.653 0.466- 4 1.05
15 0.662 0.345 0.646- 5 1.05
16 0.727 0.433 0.677- 5 1.05
17 0.596 0.489 0.690- 18 1.52 19 1.52 5 1.68 1 2.16
18 0.581 0.576 0.739- 9 1.09 8 1.09 10 1.09 17 1.52
19 0.532 0.420 0.728- 13 1.09 11 1.09 12 1.09 17 1.52
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.563791620 0.507473430 0.550360160
0.432054770 0.561134330 0.538092240
0.570666840 0.381946020 0.482704820
0.657392170 0.597955930 0.491931120
0.667332460 0.414391110 0.646149890
0.385125010 0.509894830 0.546472180
0.536653870 0.386438840 0.421692070
0.607075440 0.630939540 0.698833210
0.509872970 0.585878850 0.749842420
0.615486990 0.574072850 0.802649960
0.559829320 0.393052140 0.790113220
0.522854770 0.365581710 0.680740020
0.467994920 0.450980000 0.742224750
0.623160450 0.653087520 0.465635380
0.661578110 0.344692360 0.646251440
0.727484870 0.432854190 0.676788760
0.595891510 0.488514860 0.689595480
0.580967900 0.576067020 0.738694860
0.532072130 0.419675090 0.728426240
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
----------------------------------------------------------------------------------------
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)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
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= 44
number of dos NEDOS = 301 number of ions NIONS = 19
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 4 11 1 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = Sn_DMA_(OH)3 + H2O
POSCAR = Sn_DMA_(OH)3 + H2O
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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; 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
ROPT = -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= -0.514E-26a.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 = 118.71 16.00 1.00 14.00 12.01
Ionic Valenz
ZVAL = 14.00 6.00 1.00 5.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32 0.75 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 62.0000 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 = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 177.63 1198.72
Fermi-wavevector in a.u.,A,eV,Ry = 0.431964 0.816293 2.538749 0.186593
Thomas-Fermi vector in A = 1.401450
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 13
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
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)
0.56379162 0.50747343 0.55036016
0.43205477 0.56113433 0.53809224
0.57066684 0.38194602 0.48270482
0.65739217 0.59795593 0.49193112
0.66733246 0.41439111 0.64614989
0.38512501 0.50989483 0.54647218
0.53665387 0.38643884 0.42169207
0.60707544 0.63093954 0.69883321
0.50987297 0.58587885 0.74984242
0.61548699 0.57407285 0.80264996
0.55982932 0.39305214 0.79011322
0.52285477 0.36558171 0.68074002
0.46799492 0.45098000 0.74222475
0.62316045 0.65308752 0.46563538
0.66157811 0.34469236 0.64625144
0.72748487 0.43285419 0.67678876
0.59589151 0.48851486 0.68959548
0.58096790 0.57606702 0.73869486
0.53207213 0.41967509 0.72842624
position of ions in cartesian coordinates (Angst):
8.45687430 7.61210145 8.25540240
6.48082155 8.41701495 8.07138360
8.56000260 5.72919030 7.24057230
9.86088255 8.96933895 7.37896680
10.00998690 6.21586665 9.69224835
5.77687515 7.64842245 8.19708270
8.04980805 5.79658260 6.32538105
9.10613160 9.46409310 10.48249815
7.64809455 8.78818275 11.24763630
9.23230485 8.61109275 12.03974940
8.39743980 5.89578210 11.85169830
7.84282155 5.48372565 10.21110030
7.01992380 6.76470000 11.13337125
9.34740675 9.79631280 6.98453070
9.92367165 5.17038540 9.69377160
10.91227305 6.49281285 10.15183140
8.93837265 7.32772290 10.34393220
8.71451850 8.64100530 11.08042290
7.98108195 6.29512635 10.92639360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 183925. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2624. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 295. kBytes
wavefun : 10838. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 62.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2761
Maximum index for augmentation-charges 1666 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.4588000E+03 (-0.1624377E+04)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7469.59504449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.18312365
PAW double counting = 3400.53107330 -3447.38424979
entropy T*S EENTRO = -0.02661169
eigenvalues EBANDS = -539.12474463
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.80004420 eV
energy without entropy = 458.82665588 energy(sigma->0) = 458.80891476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3673386E+03 (-0.3478151E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7469.59504449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.18312365
PAW double counting = 3400.53107330 -3447.38424979
entropy T*S EENTRO = 0.04972381
eigenvalues EBANDS = -906.53970073
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.46142359 eV
energy without entropy = 91.41169978 energy(sigma->0) = 91.44484899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1720253E+03 (-0.1699149E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7469.59504449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.18312365
PAW double counting = 3400.53107330 -3447.38424979
entropy T*S EENTRO = 0.01343949
eigenvalues EBANDS = -1078.52873478
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.56389478 eV
energy without entropy = -80.57733427 energy(sigma->0) = -80.56837461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2357871E+02 (-0.2327920E+02)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7469.59504449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.18312365
PAW double counting = 3400.53107330 -3447.38424979
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1102.10560230
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.14260598 eV
energy without entropy = -104.15420179 energy(sigma->0) = -104.14647125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5966319E+00 (-0.5950506E+00)
number of electron 61.9999954 magnetization
augmentation part 11.4211507 magnetization
Broyden mixing:
rms(total) = 0.19561E+01 rms(broyden)= 0.19534E+01
rms(prec ) = 0.23102E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7469.59504449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.18312365
PAW double counting = 3400.53107330 -3447.38424979
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1102.70223422
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.73923790 eV
energy without entropy = -104.75083371 energy(sigma->0) = -104.74310317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1153625E+02 (-0.4536097E+01)
number of electron 61.9999958 magnetization
augmentation part 10.4076296 magnetization
Broyden mixing:
rms(total) = 0.90056E+00 rms(broyden)= 0.89890E+00
rms(prec ) = 0.10291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7587.15695936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.03834275
PAW double counting = 4115.47720775 -4159.78555684
entropy T*S EENTRO = -0.09084014
eigenvalues EBANDS = -982.90167545
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.20298345 eV
energy without entropy = -93.11214330 energy(sigma->0) = -93.17270340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.8089364E-01 (-0.1174077E+01)
number of electron 61.9999965 magnetization
augmentation part 10.5447490 magnetization
Broyden mixing:
rms(total) = 0.75025E+00 rms(broyden)= 0.74900E+00
rms(prec ) = 0.84927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
0.9832 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7604.88278085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.72247463
PAW double counting = 4576.59880707 -4622.77636091
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -964.01232340
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.12208981 eV
energy without entropy = -93.13368562 energy(sigma->0) = -93.12595508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.8109463E+00 (-0.1668913E+00)
number of electron 61.9999962 magnetization
augmentation part 10.5687240 magnetization
Broyden mixing:
rms(total) = 0.47877E+00 rms(broyden)= 0.47863E+00
rms(prec ) = 0.53413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.8159 0.8185 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7616.59367432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.16441842
PAW double counting = 4778.43135654 -4824.64349334
entropy T*S EENTRO = 0.04582680
eigenvalues EBANDS = -951.93207540
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.31114347 eV
energy without entropy = -92.35697026 energy(sigma->0) = -92.32641906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4070610E+00 (-0.9172402E+00)
number of electron 61.9999952 magnetization
augmentation part 10.3177658 magnetization
Broyden mixing:
rms(total) = 0.98645E+00 rms(broyden)= 0.98286E+00
rms(prec ) = 0.12298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
2.1575 1.0108 0.4958 0.4958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7639.64998254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.33650932
PAW double counting = 5149.46154343 -5195.54009982
entropy T*S EENTRO = 0.03304736
eigenvalues EBANDS = -930.57572007
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.71820448 eV
energy without entropy = -92.75125183 energy(sigma->0) = -92.72922026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.7466403E+00 (-0.9282710E+00)
number of electron 61.9999962 magnetization
augmentation part 10.5452711 magnetization
Broyden mixing:
rms(total) = 0.19990E+00 rms(broyden)= 0.18812E+00
rms(prec ) = 0.23250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0451
2.3049 1.1080 0.8534 0.4795 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7645.83903422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.53320614
PAW double counting = 5243.16680516 -5290.22334321
entropy T*S EENTRO = 0.04719900
eigenvalues EBANDS = -922.87289493
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.97156422 eV
energy without entropy = -92.01876323 energy(sigma->0) = -91.98729722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9148584E-01 (-0.2177875E-01)
number of electron 61.9999963 magnetization
augmentation part 10.5398138 magnetization
Broyden mixing:
rms(total) = 0.20590E+00 rms(broyden)= 0.20540E+00
rms(prec ) = 0.25595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.2533 1.3859 0.8333 0.8333 0.4626 0.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7652.14531118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.67987968
PAW double counting = 5282.66525000 -5329.61909457
entropy T*S EENTRO = 0.04946943
eigenvalues EBANDS = -916.90974125
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.06305006 eV
energy without entropy = -92.11251949 energy(sigma->0) = -92.07953987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.5873436E-01 (-0.2833635E-02)
number of electron 61.9999962 magnetization
augmentation part 10.5248693 magnetization
Broyden mixing:
rms(total) = 0.12470E+00 rms(broyden)= 0.12469E+00
rms(prec ) = 0.15845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
2.0956 2.0114 1.0065 1.0065 0.6562 0.4872 0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7655.69790741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.74666371
PAW double counting = 5279.22921937 -5326.02942176
entropy T*S EENTRO = 0.01864569
eigenvalues EBANDS = -913.48801313
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00431570 eV
energy without entropy = -92.02296138 energy(sigma->0) = -92.01053093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.6402246E-02 (-0.5103688E-02)
number of electron 61.9999960 magnetization
augmentation part 10.4896410 magnetization
Broyden mixing:
rms(total) = 0.79158E-01 rms(broyden)= 0.77878E-01
rms(prec ) = 0.98359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.1298 2.1298 1.2458 0.9983 0.9983 0.7912 0.4864 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7660.42509478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.79685597
PAW double counting = 5269.68089784 -5316.29282905
entropy T*S EENTRO = -0.05602291
eigenvalues EBANDS = -908.91821836
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.99791345 eV
energy without entropy = -91.94189054 energy(sigma->0) = -91.97923915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8440564E-02 (-0.2901821E-02)
number of electron 61.9999961 magnetization
augmentation part 10.5147556 magnetization
Broyden mixing:
rms(total) = 0.58069E-01 rms(broyden)= 0.57661E-01
rms(prec ) = 0.74369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.5714 2.5714 1.2498 1.0312 1.0312 0.4878 0.4878 0.7631 0.6096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7664.63777356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.82766363
PAW double counting = 5257.12328498 -5303.72895360
entropy T*S EENTRO = -0.01058130
eigenvalues EBANDS = -904.79649200
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00635402 eV
energy without entropy = -91.99577272 energy(sigma->0) = -92.00282692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5120959E-03 (-0.8223771E-03)
number of electron 61.9999961 magnetization
augmentation part 10.4958589 magnetization
Broyden mixing:
rms(total) = 0.29761E-01 rms(broyden)= 0.29303E-01
rms(prec ) = 0.38169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
3.1028 2.5125 1.3090 1.3090 0.4878 0.4878 0.9042 0.9042 0.8237 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7667.54495729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.86568612
PAW double counting = 5251.19699452 -5297.70872257
entropy T*S EENTRO = -0.04390671
eigenvalues EBANDS = -901.98845802
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00686611 eV
energy without entropy = -91.96295940 energy(sigma->0) = -91.99223054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4337011E-02 (-0.1998630E-03)
number of electron 61.9999961 magnetization
augmentation part 10.4997684 magnetization
Broyden mixing:
rms(total) = 0.10490E-01 rms(broyden)= 0.10477E-01
rms(prec ) = 0.15080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
3.7304 2.5403 1.6982 1.6982 0.9523 0.9523 0.4879 0.4879 0.8666 0.8301
0.6007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7669.57878117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.87979624
PAW double counting = 5250.18969601 -5296.71581392
entropy T*S EENTRO = -0.03664319
eigenvalues EBANDS = -899.96595493
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.01120312 eV
energy without entropy = -91.97455993 energy(sigma->0) = -91.99898873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6881841E-02 (-0.1785505E-03)
number of electron 61.9999961 magnetization
augmentation part 10.4962001 magnetization
Broyden mixing:
rms(total) = 0.25492E-01 rms(broyden)= 0.25463E-01
rms(prec ) = 0.32070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
4.9673 2.5627 2.3255 1.2059 1.2059 0.4878 0.4878 0.9298 0.9298 0.9475
0.7984 0.6053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7671.32037218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.88416755
PAW double counting = 5249.89348008 -5296.42005572
entropy T*S EENTRO = -0.04228803
eigenvalues EBANDS = -898.22951450
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.01808496 eV
energy without entropy = -91.97579694 energy(sigma->0) = -92.00398895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2571386E-02 (-0.1695886E-03)
number of electron 61.9999961 magnetization
augmentation part 10.5052313 magnetization
Broyden mixing:
rms(total) = 0.19113E-01 rms(broyden)= 0.18875E-01
rms(prec ) = 0.23373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
5.2473 2.6743 2.3176 1.4542 1.4542 0.4878 0.4878 0.9507 0.9507 1.0154
0.7750 0.7750 0.5841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7671.99384018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.88092783
PAW double counting = 5249.87229227 -5296.41621622
entropy T*S EENTRO = -0.02628710
eigenvalues EBANDS = -897.55403078
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02065635 eV
energy without entropy = -91.99436925 energy(sigma->0) = -92.01189398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2825826E-02 (-0.6062971E-04)
number of electron 61.9999961 magnetization
augmentation part 10.5008989 magnetization
Broyden mixing:
rms(total) = 0.30458E-02 rms(broyden)= 0.28839E-02
rms(prec ) = 0.40608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
6.6293 2.9456 2.2400 2.2400 1.2303 1.2303 0.4878 0.4878 0.9845 0.9845
0.8522 0.8522 0.7685 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.24814374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.88023217
PAW double counting = 5250.77947801 -5297.30565608
entropy T*S EENTRO = -0.03419473
eigenvalues EBANDS = -897.31169565
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02348218 eV
energy without entropy = -91.98928745 energy(sigma->0) = -92.01208393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1877106E-02 (-0.2421394E-04)
number of electron 61.9999961 magnetization
augmentation part 10.5013017 magnetization
Broyden mixing:
rms(total) = 0.18782E-02 rms(broyden)= 0.18758E-02
rms(prec ) = 0.24596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
7.1893 3.4519 2.4495 2.4495 1.4328 1.4328 0.4878 0.4878 0.9528 0.9528
1.0569 0.8505 0.8505 0.7952 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.28865874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.87492120
PAW double counting = 5250.99303960 -5297.51723752
entropy T*S EENTRO = -0.03372913
eigenvalues EBANDS = -897.27019253
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02535928 eV
energy without entropy = -91.99163015 energy(sigma->0) = -92.01411624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.8830368E-03 (-0.9658186E-05)
number of electron 61.9999961 magnetization
augmentation part 10.5008685 magnetization
Broyden mixing:
rms(total) = 0.29573E-02 rms(broyden)= 0.29547E-02
rms(prec ) = 0.36309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
7.8404 4.1094 2.4063 2.2916 2.2916 1.2394 1.2394 0.4878 0.4878 0.9483
0.9483 1.0007 0.5862 0.8334 0.8334 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.25849460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.87310246
PAW double counting = 5251.15456061 -5297.67833771
entropy T*S EENTRO = -0.03422226
eigenvalues EBANDS = -897.29934865
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02624232 eV
energy without entropy = -91.99202006 energy(sigma->0) = -92.01483490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3909194E-03 (-0.5563754E-05)
number of electron 61.9999961 magnetization
augmentation part 10.5019574 magnetization
Broyden mixing:
rms(total) = 0.20688E-02 rms(broyden)= 0.20437E-02
rms(prec ) = 0.25720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7865
8.0282 4.5678 2.4870 2.4870 2.1921 1.3275 1.3275 0.4878 0.4878 0.9488
0.9488 1.0338 1.0338 0.8290 0.8290 0.7683 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.19184541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.87040032
PAW double counting = 5251.02451660 -5297.55245617
entropy T*S EENTRO = -0.03250731
eigenvalues EBANDS = -897.36123911
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02663324 eV
energy without entropy = -91.99412593 energy(sigma->0) = -92.01579747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1443984E-03 (-0.1126200E-05)
number of electron 61.9999961 magnetization
augmentation part 10.5015038 magnetization
Broyden mixing:
rms(total) = 0.37155E-03 rms(broyden)= 0.35656E-03
rms(prec ) = 0.48579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8292
8.2843 5.2040 2.6748 2.6748 1.9811 1.6920 1.2392 1.2392 0.4878 0.4878
1.1996 0.9672 0.9672 0.5862 0.8568 0.8568 0.7636 0.7636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.17626620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.87005078
PAW double counting = 5250.84454784 -5297.37119493
entropy T*S EENTRO = -0.03337737
eigenvalues EBANDS = -897.37703559
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02677764 eV
energy without entropy = -91.99340027 energy(sigma->0) = -92.01565185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1005387E-03 (-0.8370578E-06)
number of electron 61.9999961 magnetization
augmentation part 10.5016297 magnetization
Broyden mixing:
rms(total) = 0.50828E-03 rms(broyden)= 0.50735E-03
rms(prec ) = 0.62981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8105
8.2561 5.3143 2.6241 2.6241 2.2561 1.8910 1.3178 1.3178 0.4878 0.4878
0.9801 0.9801 0.9500 0.9500 0.9568 0.8289 0.8289 0.7609 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.15318653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.86941355
PAW double counting = 5250.79843111 -5297.32583154
entropy T*S EENTRO = -0.03315955
eigenvalues EBANDS = -897.39904306
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02687818 eV
energy without entropy = -91.99371862 energy(sigma->0) = -92.01582499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3075003E-04 (-0.1777349E-06)
number of electron 61.9999961 magnetization
augmentation part 10.5015329 magnetization
Broyden mixing:
rms(total) = 0.13637E-03 rms(broyden)= 0.13252E-03
rms(prec ) = 0.18819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
8.3285 5.9411 3.1095 2.6310 2.2154 2.0816 1.4318 1.4318 0.4878 0.4878
1.1203 1.1203 0.9588 0.9588 0.5862 0.9497 0.9497 0.7711 0.8188 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.15690450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.86951984
PAW double counting = 5250.88056336 -5297.40785122
entropy T*S EENTRO = -0.03331149
eigenvalues EBANDS = -897.39542276
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02690893 eV
energy without entropy = -91.99359744 energy(sigma->0) = -92.01580510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2342425E-04 (-0.1973535E-06)
number of electron 61.9999961 magnetization
augmentation part 10.5015457 magnetization
Broyden mixing:
rms(total) = 0.12363E-03 rms(broyden)= 0.12348E-03
rms(prec ) = 0.15244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
8.4098 5.9356 3.1914 2.4564 2.4564 2.2527 1.3692 1.3692 0.4878 0.4878
1.0780 1.0780 1.0210 1.0210 0.9377 0.9377 0.5862 0.8230 0.8230 0.7694
0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.15627542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.86945841
PAW double counting = 5250.88458702 -5297.41220741
entropy T*S EENTRO = -0.03325389
eigenvalues EBANDS = -897.39573889
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02693235 eV
energy without entropy = -91.99367846 energy(sigma->0) = -92.01584772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5331791E-05 (-0.2531365E-07)
number of electron 61.9999961 magnetization
augmentation part 10.5015457 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.81390216
Ewald energy TEWEN = 3953.25093529
-Hartree energ DENC = -7672.15632023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.86945017
PAW double counting = 5250.89062163 -5297.41808371
entropy T*S EENTRO = -0.03325266
eigenvalues EBANDS = -897.39585073
atomic energy EATOM = 4318.15166039
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02693768 eV
energy without entropy = -91.99368502 energy(sigma->0) = -92.01585346
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.4972 2 -79.5270 3 -79.6100 4 -79.6758 5 -81.5938
6 -43.0932 7 -43.1101 8 -41.8588 9 -41.6866 10 -41.8359
11 -42.2841 12 -42.3915 13 -42.1668 14 -43.1344 15 -43.8418
16 -44.5021 17 -73.5756 18 -58.7065 19 -59.3136
E-fermi : -3.2280 XC(G=0): -0.8358 alpha+bet : -0.3710
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2621 2.00000
2 -26.0471 2.00000
3 -26.0314 2.00000
4 -25.9093 2.00000
5 -25.8236 2.00000
6 -25.7083 2.00000
7 -22.9465 2.00000
8 -22.6206 2.00000
9 -22.5434 2.00000
10 -21.6419 2.00000
11 -17.4284 2.00000
12 -15.5979 2.00000
13 -13.6192 2.00000
14 -12.6500 2.00000
15 -11.9898 2.00000
16 -10.9544 2.00000
17 -10.7120 2.00000
18 -10.5062 2.00000
19 -10.2270 2.00000
20 -10.1201 2.00000
21 -9.6780 2.00000
22 -8.8974 2.00000
23 -8.8210 2.00000
24 -8.2587 2.00000
25 -7.4391 2.00000
26 -7.3293 2.00000
27 -6.7622 2.00000
28 -6.4014 2.00000
29 -6.2525 2.00000
30 -6.2045 2.00000
31 -3.3377 1.79119
32 -3.1183 0.20881
33 -1.1038 -0.00000
34 -0.6574 -0.00000
35 -0.4323 -0.00000
36 -0.2577 -0.00000
37 0.0456 -0.00000
38 0.1303 -0.00000
39 0.4423 -0.00000
40 0.5138 -0.00000
41 0.5907 -0.00000
42 0.7337 -0.00000
43 0.7496 -0.00000
44 0.8295 -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
-25.493 -0.010 -0.010 0.003 -0.007 7.806 0.005 0.005
-0.010 -25.470 0.002 0.009 -0.017 0.005 7.795 -0.001
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0.003 0.009 -0.000 -25.461 -0.003 -0.002 -0.004 0.000
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0.005 7.795 -0.001 -0.004 0.008 -0.001 2.310 0.001
0.005 -0.001 7.784 0.000 0.004 -0.002 0.001 2.314
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total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.003 -0.000 0.000 -0.003 -0.001 -0.004 0.002 0.001 0.053 0.011 -0.005 0.003 0.009 0.002
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0.004 0.047 0.021 0.015 -0.034 -0.029 0.067 0.022 0.024 -0.065 -0.001 0.002 -0.829 0.016 0.012 0.279
0.015 0.015 -0.076 -0.007 -0.018 0.022 0.031 -0.091 -0.047 -0.023 -0.032 -0.003 0.017 -0.870 -0.019 -0.009
-0.056 0.015 -0.040 0.010 0.059 -0.072 0.024 -0.035 0.023 0.043 0.024 -0.003 0.012 -0.018 -0.828 -0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4.81390 4.81390 4.81390
Ewald 891.40381 1294.69741 1767.14713 -202.05334 -123.31012 101.69506
Hartree 2182.68470 2472.21797 3017.24946 -187.05292 -97.40074 60.44123
E(xc) -274.56474 -274.00816 -274.89291 -0.03775 0.05648 0.12810
Local -3875.87114 -4548.58991 -5608.61056 393.76970 214.83243 -146.03553
n-local -84.24421 -81.74127 -83.01101 1.96874 -0.34047 0.06824
augment 208.99182 207.47885 209.97348 -0.55085 0.56528 -1.17690
Kinetic 943.18340 921.66947 961.14803 -17.76467 11.13429 -20.73802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6024583 -3.4617408 -6.1824786 -11.7210993 5.5371527 -5.6178302
in kB -1.7101562 -1.6433548 -2.9349413 -5.5642310 2.6285928 -2.6668919
external PRESSURE = -2.0961508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.847E+02 -.122E+03 0.283E+03 -.879E+02 0.123E+03 -.282E+03 0.290E+01 -.573E+00 -.226E+01 -.111E-02 0.112E-02 -.368E-02
0.345E+03 -.191E+03 0.931E+02 -.340E+03 0.223E+03 -.989E+02 -.595E+01 -.345E+02 0.616E+01 0.543E-03 -.936E-03 -.339E-03
-.967E+01 0.332E+03 0.235E+03 0.283E+02 -.352E+03 -.215E+03 -.200E+02 0.205E+02 -.215E+02 -.103E-02 0.111E-02 -.539E-03
-.264E+03 -.232E+03 0.194E+03 0.295E+03 0.218E+03 -.190E+03 -.325E+02 0.159E+02 -.440E+01 -.123E-02 -.702E-04 -.215E-03
-.328E+03 0.237E+03 -.426E+02 0.307E+03 -.219E+03 0.313E+02 0.292E+02 -.257E+02 0.929E+01 0.113E-03 0.352E-03 -.136E-02
0.102E+03 0.489E+02 0.462E+00 -.104E+03 -.513E+02 -.108E+00 0.426E+01 0.433E+01 -.696E+00 0.181E-04 -.124E-03 -.398E-04
0.440E+02 0.280E+02 0.105E+03 -.456E+02 -.278E+02 -.108E+03 0.291E+01 -.193E+00 0.541E+01 -.908E-04 0.840E-04 0.813E-05
-.279E+02 -.853E+02 -.411E+01 0.301E+02 0.899E+02 0.941E+00 -.204E+01 -.439E+01 0.307E+01 0.492E-04 0.139E-03 -.146E-03
0.675E+02 -.422E+02 -.461E+02 -.735E+02 0.435E+02 0.472E+02 0.552E+01 -.738E+00 -.808E+00 -.171E-03 -.114E-04 -.281E-04
-.335E+02 -.247E+02 -.842E+02 0.364E+02 0.245E+02 0.896E+02 -.267E+01 0.855E-01 -.498E+01 0.805E-04 0.199E-04 0.145E-03
-.767E+01 0.467E+02 -.851E+02 0.998E+01 -.489E+02 0.903E+02 -.214E+01 0.210E+01 -.485E+01 -.192E-04 -.670E-04 0.154E-03
0.382E+02 0.846E+02 0.343E+01 -.392E+02 -.892E+02 -.724E+01 0.822E+00 0.432E+01 0.372E+01 -.162E-03 -.842E-04 -.141E-03
0.827E+02 -.195E+01 -.458E+02 -.881E+02 0.445E+01 0.471E+02 0.507E+01 -.248E+01 -.109E+01 -.200E-03 0.341E-04 -.205E-04
0.185E+02 -.983E+02 0.561E+02 -.202E+02 0.101E+03 -.574E+02 0.281E+01 -.492E+01 0.238E+01 -.329E-04 -.130E-03 0.184E-04
-.246E+02 0.119E+03 -.904E+01 0.250E+02 -.125E+03 0.855E+01 0.868E+00 0.585E+01 0.161E-02 -.107E-03 -.814E-05 -.190E-04
-.116E+03 -.314E+01 -.479E+02 0.120E+03 0.390E+01 0.493E+02 -.535E+01 -.190E+01 -.275E+01 0.528E-04 0.545E-04 0.172E-04
-.623E+02 -.461E+02 -.218E+03 0.801E+02 0.469E+02 0.214E+03 -.243E+02 0.583E+01 0.714E+01 -.189E-02 0.250E-03 -.437E-03
-.630E+01 -.189E+03 -.190E+03 0.529E+01 0.190E+03 0.191E+03 0.582E+00 -.143E+01 -.852E+00 -.996E-04 0.141E-05 -.141E-03
0.136E+03 0.154E+03 -.188E+03 -.138E+03 -.155E+03 0.189E+03 0.220E+01 0.213E+01 -.158E+01 -.332E-03 0.168E-03 -.186E-03
-----------------------------------------------------------------------------------------------
0.378E+02 0.158E+02 0.858E+01 0.199E-12 -.171E-12 0.256E-12 -.378E+02 -.158E+02 -.856E+01 -.560E-02 0.190E-02 -.695E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.45687 7.61210 8.25540 -0.285018 0.317324 -1.392820
6.48082 8.41701 8.07138 -0.681143 -2.210153 0.347200
8.56000 5.72919 7.24057 -1.339140 1.283030 -1.505010
9.86088 8.96934 7.37897 -2.203481 1.108263 -0.267982
10.00999 6.21587 9.69225 7.758183 -7.450978 -1.946373
5.77688 7.64842 8.19708 1.905184 1.873592 -0.342370
8.04981 5.79658 6.32538 1.248297 0.008045 2.414040
9.10613 9.46409 10.48250 0.178064 0.224982 -0.101518
7.64809 8.78818 11.24764 -0.532495 0.498422 0.305844
9.23230 8.61109 12.03975 0.163364 -0.062809 0.343606
8.39744 5.89578 11.85170 0.175698 -0.096271 0.339676
7.84282 5.48373 10.21110 -0.126618 -0.268178 -0.087166
7.01992 6.76470 11.13337 -0.422100 0.017615 0.154576
9.34741 9.79631 6.98453 1.134934 -2.187639 1.064113
9.92367 5.17039 9.69377 1.305884 0.781765 -0.495925
10.91227 6.49281 10.15183 -2.033005 -1.134703 -1.284021
8.93837 7.32772 10.34393 -6.474167 6.564768 3.225629
8.71452 8.64101 11.08042 -0.436040 -0.399646 -0.241871
7.98108 6.29513 10.92639 0.663598 1.132570 -0.529628
-----------------------------------------------------------------------------------
total drift: 0.014592 -0.014992 0.008957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -92.0269376817 eV
energy without entropy= -91.9936850198 energy(sigma->0) = -92.01585346
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.2161844E+02 (-0.2130683E+03)
number of electron 62.0000091 magnetization
augmentation part 11.0649303 magnetization
free energy = -0.704084901531E+02 energy without entropy= -0.704346555139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1978371E+02 (-0.2040362E+02)
number of electron 62.0000097 magnetization
augmentation part 11.3260032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
0.6836
free energy = -0.901922023475E+02 energy without entropy= -0.902081058719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1959251E+01 (-0.7410837E+00)
number of electron 62.0000094 magnetization
augmentation part 11.1536551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
1.0535 1.0535
free energy = -0.882329517060E+02 energy without entropy= -0.882557389828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.6529875E+00 (-0.2949266E+00)
number of electron 62.0000091 magnetization
augmentation part 11.0300082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
1.2252 1.2252 0.7527
free energy = -0.875799642264E+02 energy without entropy= -0.875858585307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.6804429E-02 (-0.1781101E-01)
number of electron 62.0000090 magnetization
augmentation part 11.0245224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
1.4913 1.4913 0.9036 0.9036
free energy = -0.875731597976E+02 energy without entropy= -0.876038626335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2202776E-02 (-0.1638115E-01)
number of electron 62.0000090 magnetization
augmentation part 10.9643186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.1268 1.0887 1.0887 0.9750 0.3502
free energy = -0.875709570217E+02 energy without entropy= -0.875255100734E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1541584E-01 (-0.7710818E-02)
number of electron 62.0000090 magnetization
augmentation part 11.0011189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.4257 1.1830 1.1830 0.8779 0.8779 0.3097
free energy = -0.875555411775E+02 energy without entropy= -0.875825145503E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5091686E-02 (-0.9337526E-03)
number of electron 62.0000090 magnetization
augmentation part 10.9917539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.4708 1.3183 1.3183 0.9385 0.9385 0.7609 0.3135
free energy = -0.875606328635E+02 energy without entropy= -0.875766552637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1487560E-02 (-0.1550795E-03)
number of electron 62.0000090 magnetization
augmentation part 10.9902150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.5562 2.0146 1.0385 1.0385 1.1072 0.8538 0.8538 0.3143
free energy = -0.875621204233E+02 energy without entropy= -0.875720607461E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2207654E-02 (-0.6952337E-04)
number of electron 62.0000090 magnetization
augmentation part 10.9904901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
2.5714 2.1801 1.2743 1.0636 1.0636 0.9100 0.9100 0.8191 0.3140
free energy = -0.875643280768E+02 energy without entropy= -0.875735674301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1430807E-02 (-0.2238756E-04)
number of electron 62.0000090 magnetization
augmentation part 10.9907390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.4729 2.4729 1.9879 1.1113 1.1113 0.9165 0.9165 0.9980 0.8188 0.3141
free energy = -0.875657588837E+02 energy without entropy= -0.875755444695E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1843994E-02 (-0.3316025E-04)
number of electron 62.0000090 magnetization
augmentation part 10.9909449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
3.4426 2.6363 1.8139 1.3921 0.3141 1.0718 1.0718 0.9448 0.9448 0.7984
0.7984
free energy = -0.875676028776E+02 energy without entropy= -0.875780256764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9066268E-03 (-0.1406380E-04)
number of electron 62.0000090 magnetization
augmentation part 10.9908507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
4.2786 2.6170 1.8564 1.6646 1.1487 1.1487 0.9414 0.9414 0.8942 0.8942
0.8092 0.3141
free energy = -0.875685095044E+02 energy without entropy= -0.875783011413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4884780E-03 (-0.5026011E-05)
number of electron 62.0000090 magnetization
augmentation part 10.9905564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
5.5674 2.5914 2.3567 1.7052 0.3141 1.3038 1.0889 1.0889 0.9438 0.9438
0.9181 0.9181 0.8204
free energy = -0.875689979824E+02 energy without entropy= -0.875784541141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3083875E-03 (-0.2666458E-05)
number of electron 62.0000090 magnetization
augmentation part 10.9904307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
6.7624 2.7614 2.5518 1.8522 1.5825 0.3141 1.1700 1.1700 0.9747 0.9747
0.9287 0.9287 0.8835 0.8499
free energy = -0.875693063699E+02 energy without entropy= -0.875788123254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1553159E-03 (-0.1038754E-05)
number of electron 62.0000090 magnetization
augmentation part 10.9904259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
7.3511 2.8814 2.6481 1.9490 1.9490 0.3141 1.1050 1.1050 1.0863 1.0863
1.0042 1.0042 0.8305 0.9309 0.9309
free energy = -0.875694616858E+02 energy without entropy= -0.875789617770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6978586E-04 (-0.4160689E-06)
number of electron 62.0000090 magnetization
augmentation part 10.9905081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
7.8296 3.6715 2.5658 2.3232 1.9411 0.3141 1.2680 1.1822 1.1822 0.9922
0.9922 0.9475 0.9475 0.8333 0.9092 0.9092
free energy = -0.875695314717E+02 energy without entropy= -0.875790518035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2208833E-04 (-0.8826437E-07)
number of electron 62.0000090 magnetization
augmentation part 10.9905081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
8.4248 4.3314 2.5969 2.3789 2.0378 1.5655 0.3141 1.2023 1.2023 1.0421
1.0421 0.9964 0.9964 0.8368 0.9145 0.9351 0.9351
free energy = -0.875695535600E+02 energy without entropy= -0.875790650894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1424844E-04 (-0.9559886E-07)
number of electron 62.0000090 magnetization
augmentation part 10.9904872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
8.6078 4.7403 2.5450 2.5450 1.8894 1.8894 0.3141 1.2425 1.2425 1.0580
1.0580 0.8313 0.9262 0.9262 0.9753 0.9753 0.9853 0.9853
free energy = -0.875695678085E+02 energy without entropy= -0.875790731474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6624594E-05 (-0.1931395E-07)
number of electron 62.0000090 magnetization
augmentation part 10.9904872 magnetization
free energy = -0.875695744331E+02 energy without entropy= -0.875790848892E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0439 2 -79.7687 3 -80.1302 4 -80.2762 5 -81.0355
6 -47.5240 7 -47.6894 8 -41.8934 9 -41.0194 10 -41.5003
11 -41.8561 12 -42.3492 13 -41.6301 14 -47.7150 15 -50.7634
16 -46.6249 17 -73.5815 18 -59.2210 19 -59.5195
E-fermi : -3.6946 XC(G=0): -0.7951 alpha+bet : -0.3710
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8510 2.00000
2 -26.7258 2.00000
3 -26.6896 2.00000
4 -26.5075 2.00000
5 -26.4286 2.00000
6 -26.3299 2.00000
7 -24.9170 2.00000
8 -24.6119 2.00000
9 -24.4026 2.00000
10 -24.2692 2.00000
11 -18.1205 2.00000
12 -16.4607 2.00000
13 -14.2597 2.00000
14 -13.4677 2.00000
15 -12.2032 2.00000
16 -11.9582 2.00000
17 -11.6545 2.00000
18 -11.5309 2.00000
19 -11.4134 2.00000
20 -9.6490 2.00000
21 -9.4212 2.00000
22 -9.0088 2.00000
23 -8.4765 2.00000
24 -7.9520 2.00000
25 -7.6648 2.00000
26 -7.6024 2.00000
27 -7.1059 2.00000
28 -6.9453 2.00000
29 -6.7732 2.00000
30 -6.3158 2.00000
31 -3.8463 1.95714
32 -3.5430 0.04286
33 -0.6731 -0.00000
34 -0.5361 -0.00000
35 -0.4163 -0.00000
36 -0.0604 -0.00000
37 0.2150 -0.00000
38 0.3652 -0.00000
39 0.3997 -0.00000
40 0.5929 -0.00000
41 0.6677 -0.00000
42 0.7610 -0.00000
43 0.8758 -0.00000
44 0.9121 -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
-25.925 -0.020 -0.023 0.019 -0.008 8.040 0.009 0.011
-0.020 -25.921 0.013 0.020 -0.030 0.009 8.038 -0.006
-0.023 0.013 -25.902 -0.007 -0.009 0.011 -0.006 8.030
0.019 0.020 -0.007 -25.909 -0.013 -0.009 -0.009 0.004
-0.008 -0.030 -0.009 -0.013 -25.925 0.003 0.014 0.005
8.040 0.009 0.011 -0.009 0.003 2.198 -0.003 -0.005
0.009 8.038 -0.006 -0.009 0.014 -0.003 2.201 0.002
0.011 -0.006 8.030 0.004 0.005 -0.005 0.002 2.203
-0.009 -0.009 0.004 8.032 0.006 0.004 0.004 -0.001
0.003 0.014 0.005 0.006 8.040 -0.000 -0.005 -0.001
0.002 0.001 0.001 -0.001 -0.000 -0.002 -0.005 0.000
-0.005 -0.004 -0.002 0.003 -0.000 0.004 0.009 -0.000
0.007 -0.005 0.001 -0.000 0.002 -0.003 0.003 -0.000
-0.000 -0.002 -0.005 0.007 0.000 0.001 0.002 -0.006
-0.002 -0.000 -0.004 -0.005 0.007 -0.002 0.001 -0.001
0.012 -0.009 0.002 -0.000 0.004 -0.005 0.006 -0.000
-0.000 -0.003 -0.007 0.011 0.001 0.002 0.003 -0.010
-0.002 -0.000 -0.006 -0.008 0.010 -0.003 0.002 -0.002
total augmentation occupancy for first ion, spin component: 1
1.997 -0.000 -0.000 -0.000 -0.000 -0.001 -0.003 -0.001 -0.002 -0.003 0.004 0.004 -0.002 -0.029 0.095 0.002
-0.000 1.998 0.000 0.001 0.000 -0.003 0.002 0.001 0.002 -0.002 0.000 0.003 -0.070 -0.004 -0.029 0.044
-0.000 0.000 1.997 0.000 0.000 -0.001 0.001 0.001 0.001 -0.001 0.004 -0.000 -0.029 0.131 0.064 0.017
-0.000 0.001 0.000 1.996 0.000 -0.002 0.002 0.001 -0.004 0.001 0.000 -0.003 -0.030 -0.016 0.009 0.019
-0.000 0.000 0.000 0.000 1.997 -0.003 -0.002 -0.001 0.001 0.001 -0.001 0.000 0.051 0.039 -0.124 -0.034
-0.001 -0.003 -0.001 -0.002 -0.003 0.076 -0.021 -0.004 -0.014 -0.024 0.031 0.001 0.114 -0.074 0.262 -0.037
-0.003 0.002 0.001 0.002 -0.002 -0.021 0.067 0.003 0.009 -0.027 0.017 0.001 -0.309 -0.033 -0.072 0.095
-0.001 0.001 0.001 0.001 -0.001 -0.004 0.003 0.081 0.005 -0.010 0.018 -0.009 -0.081 0.215 0.114 0.021
-0.002 0.002 0.001 -0.004 0.001 -0.014 0.009 0.005 0.049 0.004 -0.015 -0.003 -0.086 0.074 -0.104 0.025
-0.003 -0.002 -0.001 0.001 0.001 -0.024 -0.027 -0.010 0.004 0.079 -0.010 -0.000 0.207 0.088 -0.214 -0.071
0.004 0.000 0.004 0.000 -0.001 0.031 0.017 0.018 -0.015 -0.010 1.627 0.057 0.058 -0.017 -0.119 -0.028
0.004 0.003 -0.000 -0.003 0.000 0.001 0.001 -0.009 -0.003 -0.000 0.057 0.010 0.007 -0.036 -0.004 -0.003
-0.002 -0.070 -0.029 -0.030 0.051 0.114 -0.309 -0.081 -0.086 0.207 0.058 0.007 2.841 0.194 0.247 -0.912
-0.029 -0.004 0.131 -0.016 0.039 -0.074 -0.033 0.215 0.074 0.088 -0.017 -0.036 0.194 2.461 -0.257 -0.065
0.095 -0.029 0.064 0.009 -0.124 0.262 -0.072 0.114 -0.104 -0.214 -0.119 -0.004 0.247 -0.257 2.759 -0.078
0.002 0.044 0.017 0.019 -0.034 -0.037 0.095 0.021 0.025 -0.071 -0.028 -0.003 -0.912 -0.065 -0.078 0.310
0.019 0.003 -0.083 0.009 -0.024 0.023 0.013 -0.061 -0.023 -0.028 0.034 0.009 -0.064 -0.700 0.102 0.022
-0.061 0.018 -0.040 -0.005 0.078 -0.091 0.024 -0.028 0.039 0.061 0.053 0.001 -0.078 0.104 -0.870 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 4.81390 4.81390 4.81390
Ewald 815.61362 1413.09168 1674.45628 -39.11270 10.34637 88.79212
Hartree 2175.47312 2463.19756 2941.38467 -165.52482 -25.16373 35.34665
E(xc) -280.43068 -279.34363 -280.42283 0.55405 0.21726 0.18137
Local -3802.54879 -4610.24749 -5424.18265 248.73835 19.06716 -98.21920
n-local -104.06391 -100.79431 -101.41269 2.57075 1.07597 -2.04997
augment 212.81847 209.22469 212.57348 -2.71583 0.14421 -1.25171
Kinetic 989.05147 936.13102 983.81968 -36.66598 3.16369 -18.70967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.7271983 36.0734257 11.0298437 7.8438155 8.8509376 4.0895793
in kB 5.0924071 17.1247481 5.2360787 3.7236099 4.2017101 1.9414018
external PRESSURE = 9.1510780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.947E+01 -.693E+02 0.216E+03 -.132E+02 0.701E+02 -.212E+03 0.328E+01 -.903E+00 -.334E+01 0.436E-04 0.387E-03 0.112E-02
0.340E+03 -.190E+03 0.890E+02 -.317E+03 0.239E+03 -.961E+02 -.111E+02 -.394E+02 0.533E+01 0.636E-04 0.230E-03 0.316E-03
-.168E+02 0.326E+03 0.207E+03 0.462E+02 -.346E+03 -.166E+03 -.229E+02 0.210E+02 -.289E+02 -.125E-03 -.291E-03 0.178E-03
-.269E+03 -.225E+03 0.178E+03 0.310E+03 0.192E+03 -.164E+03 -.359E+02 0.213E+02 -.826E+01 0.161E-03 0.343E-03 0.235E-03
-.271E+03 0.171E+03 -.260E+02 0.284E+03 -.144E+03 -.124E+02 -.371E+01 -.116E+02 0.301E+02 -.468E-03 0.181E-03 0.318E-03
0.126E+03 0.632E+02 -.200E+01 -.146E+03 -.827E+02 0.512E+01 0.103E+02 0.965E+01 -.158E+01 -.213E-04 -.342E-04 0.467E-04
0.540E+02 0.356E+02 0.129E+03 -.669E+02 -.355E+02 -.154E+03 0.649E+01 0.238E+00 0.125E+02 -.379E-05 -.338E-04 0.405E-04
-.322E+02 -.856E+02 -.366E+01 0.341E+02 0.897E+02 0.158E+01 -.192E+01 -.399E+01 0.269E+01 -.108E-04 -.234E-04 0.320E-04
0.693E+02 -.469E+02 -.487E+02 -.755E+02 0.499E+02 0.511E+02 0.502E+01 -.485E+00 -.572E+00 0.567E-04 -.183E-04 0.328E-05
-.367E+02 -.242E+02 -.834E+02 0.392E+02 0.245E+02 0.879E+02 -.229E+01 -.433E-02 -.428E+01 -.819E-05 -.176E-04 -.568E-05
-.853E+01 0.467E+02 -.784E+02 0.102E+02 -.481E+02 0.819E+02 -.158E+01 0.207E+01 -.423E+01 0.165E-04 0.142E-04 0.579E-04
0.327E+02 0.806E+02 0.171E+01 -.330E+02 -.834E+02 -.462E+01 0.101E+01 0.413E+01 0.288E+01 0.165E-05 -.140E-04 0.277E-04
0.812E+02 0.489E+01 -.455E+02 -.862E+02 -.373E+01 0.470E+02 0.460E+01 -.210E+01 -.103E+01 0.393E-04 0.315E-04 0.343E-04
0.219E+02 -.122E+03 0.687E+02 -.334E+02 0.145E+03 -.796E+02 0.566E+01 -.114E+02 0.570E+01 0.261E-04 0.202E-04 0.591E-04
0.263E+02 0.135E+03 -.179E+02 -.467E+02 -.169E+03 0.221E+02 0.900E+01 0.146E+02 -.775E+00 -.521E-04 -.783E-05 0.485E-04
-.960E+02 -.475E+02 -.680E+02 0.104E+03 0.589E+02 0.783E+02 -.595E+01 -.821E+01 -.612E+01 -.552E-04 0.466E-04 0.638E-04
-.353E+02 0.221E+02 -.130E+03 0.456E+02 -.474E+02 0.109E+03 -.799E+01 0.206E+01 0.508E+01 0.105E-03 0.199E-03 0.344E-03
-.389E+02 -.250E+03 -.226E+03 0.394E+02 0.269E+03 0.238E+03 -.117E+01 -.489E+00 -.936E+00 -.173E-05 -.132E-03 0.449E-04
0.931E+02 0.175E+03 -.164E+03 -.950E+02 -.177E+03 0.166E+03 0.452E+00 0.352E+01 -.678E+00 0.102E-03 0.181E-03 0.170E-03
-----------------------------------------------------------------------------------------------
0.487E+02 0.745E-01 -.362E+01 -.142E-13 0.853E-13 -.398E-12 -.488E+02 -.821E-01 0.361E+01 -.130E-03 0.106E-02 0.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.44312 7.62741 8.18821 -0.424857 -0.117556 0.465749
6.44796 8.31039 8.08813 11.113415 9.645317 -1.776487
8.49540 5.79109 7.16797 6.465111 1.016666 12.855458
9.75458 9.02280 7.36604 4.897952 -11.735807 5.902429
10.38426 5.85641 9.59835 9.631122 15.734552 -8.256782
5.86879 7.73881 8.18057 -9.693964 -9.884148 1.539644
8.11003 5.79697 6.44184 -6.425884 0.336209 -11.928079
9.11472 9.47495 10.47760 -0.036897 0.110047 0.607286
7.62241 8.81223 11.26239 -1.242753 2.550776 1.808646
9.24019 8.60806 12.05633 0.192920 0.238230 0.224226
8.40592 5.89114 11.86809 0.057439 0.708958 -0.756735
7.83671 5.47079 10.20690 0.659841 1.350592 -0.031475
6.99956 6.76555 11.14083 -0.403234 -0.935123 0.450303
9.40216 9.69078 7.03587 -5.871677 10.653883 -5.227486
9.98667 5.20810 9.66985 -11.480673 -19.380563 3.410577
10.81420 6.43807 10.08989 2.412655 3.209396 4.253097
8.62604 7.64442 10.49955 2.331615 -23.294360 -15.528922
8.69348 8.62173 11.06875 -0.736893 18.366529 10.606615
8.01310 6.34976 10.90084 -1.445239 1.426400 1.381936
-----------------------------------------------------------------------------------
total drift: -0.020594 -0.006538 -0.007498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.5695744331 eV
energy without entropy= -87.5790848892 energy(sigma->0) = -87.57274459
d Force =-0.5318587E+01[-0.236E+02, 0.130E+02] d Energy =-0.4457363E+01-0.861E+00
d Force = 0.6448857E+02[ 0.702E+01, 0.122E+03] d Ewald = 0.5008679E+02 0.144E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 4.457363 1 .order 5.318587 -13.005013 23.642186
(g-gl).g = 0.130E+02 g.g = 0.130E+02 gl.gl = 0.000E+00
g(Force) = 0.130E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.38836 (harmonic = 0.35487) maximal distance =0.14535503
next E = -94.602723 (d E = -2.57579)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2239956E+01 (-0.9867924E+02)
number of electron 61.9999913 magnetization
augmentation part 10.5737829 magnetization
free energy = -0.898095241058E+02 energy without entropy= -0.898211405613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5946336E+01 (-0.8465765E+01)
number of electron 61.9999907 magnetization
augmentation part 10.8448510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
0.6576
free energy = -0.957558600948E+02 energy without entropy= -0.957674559055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.7368979E+00 (-0.3267509E+00)
number of electron 61.9999909 magnetization
augmentation part 10.7894698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
0.9777 0.9777
free energy = -0.950189621925E+02 energy without entropy= -0.950305580136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2479789E+00 (-0.1327642E+00)
number of electron 61.9999910 magnetization
augmentation part 10.7141358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
1.0336 1.2955 1.2955
free energy = -0.947709833153E+02 energy without entropy= -0.947826369758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.9294652E-02 (-0.1898503E-01)
number of electron 61.9999910 magnetization
augmentation part 10.7102060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.1645 1.1276 1.0208 1.0208
free energy = -0.947616886635E+02 energy without entropy= -0.947736449367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2518256E-02 (-0.3044257E-02)
number of electron 61.9999910 magnetization
augmentation part 10.7110047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
2.1635 1.0582 1.0582 0.9625 1.2095
free energy = -0.947642069195E+02 energy without entropy= -0.947761794591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1072970E-03 (-0.4824234E-03)
number of electron 61.9999910 magnetization
augmentation part 10.7088514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
2.3969 2.0470 1.0275 1.0275 1.0963 0.8719
free energy = -0.947643142166E+02 energy without entropy= -0.947764055447E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6856956E-03 (-0.1016832E-03)
number of electron 61.9999910 magnetization
augmentation part 10.7084642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
2.5135 2.0237 1.0086 1.0086 1.1219 0.8785 0.9684
free energy = -0.947649999122E+02 energy without entropy= -0.947769930578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3892895E-03 (-0.1850807E-04)
number of electron 61.9999910 magnetization
augmentation part 10.7087012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.5277 2.0050 1.3166 1.0469 1.0469 0.9418 0.9418 0.8337
free energy = -0.947653892017E+02 energy without entropy= -0.947773641428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5993794E-03 (-0.1314730E-04)
number of electron 61.9999910 magnetization
augmentation part 10.7092500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
2.5951 2.3285 1.8608 1.0409 1.0409 1.0562 1.0076 1.0076 0.7297
free energy = -0.947659885811E+02 energy without entropy= -0.947779278200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1063616E-02 (-0.1446361E-04)
number of electron 61.9999910 magnetization
augmentation part 10.7091540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
3.4687 2.5561 1.8845 1.3088 1.0383 1.0383 0.9919 0.8084 0.8752 0.8752
free energy = -0.947670521976E+02 energy without entropy= -0.947789812130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5294824E-03 (-0.5387694E-05)
number of electron 61.9999910 magnetization
augmentation part 10.7091976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
4.3398 2.4649 2.0779 1.5872 1.0456 1.0456 0.9430 0.9430 1.0068 0.9442
0.7279
free energy = -0.947675816800E+02 energy without entropy= -0.947795003783E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4058887E-03 (-0.2806002E-05)
number of electron 61.9999910 magnetization
augmentation part 10.7092085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6784
5.5805 2.6550 2.3052 1.7912 1.0264 1.0264 0.9259 0.9259 1.0839 1.0441
1.0441 0.7319
free energy = -0.947679875687E+02 energy without entropy= -0.947799105363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2667487E-03 (-0.1581569E-05)
number of electron 61.9999910 magnetization
augmentation part 10.7091286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
6.4130 2.5613 2.5613 1.7857 1.4654 1.0388 1.0388 0.9386 0.9386 0.9479
0.9479 0.9172 0.7356
free energy = -0.947682543173E+02 energy without entropy= -0.947801799810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1119992E-03 (-0.5148334E-06)
number of electron 61.9999910 magnetization
augmentation part 10.7091065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
7.0455 2.9124 2.5275 1.8840 1.7904 1.0039 1.0039 1.1065 1.1065 0.9594
0.9594 0.9347 0.9347 0.7286
free energy = -0.947683663165E+02 energy without entropy= -0.947802938219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.9546291E-04 (-0.4080317E-06)
number of electron 61.9999910 magnetization
augmentation part 10.7091408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
7.7277 3.5475 2.5355 2.5355 1.7627 1.3634 1.0506 1.0506 0.9532 0.9532
0.9919 0.9919 0.9391 0.9391 0.7307
free energy = -0.947684617794E+02 energy without entropy= -0.947803895637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4376390E-04 (-0.2094253E-06)
number of electron 61.9999910 magnetization
augmentation part 10.7091643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
8.2871 4.2298 2.4624 2.4624 1.7809 1.6192 0.9919 0.9919 1.0343 1.0343
1.0396 1.0396 0.9500 0.9500 0.7320 0.9335
free energy = -0.947685055434E+02 energy without entropy= -0.947804323246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1313387E-04 (-0.5251875E-07)
number of electron 61.9999910 magnetization
augmentation part 10.7091527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9168
8.6349 4.5494 2.3917 2.3917 2.1599 1.6630 1.0363 1.0363 0.9888 0.9888
1.1666 0.9892 0.9892 1.0575 0.9051 0.9051 0.7325
free energy = -0.947685186772E+02 energy without entropy= -0.947804465945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9496643E-05 (-0.4070157E-07)
number of electron 61.9999910 magnetization
augmentation part 10.7091527 magnetization
free energy = -0.947685281739E+02 energy without entropy= -0.947804564029E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.6717 2 -79.5421 3 -79.7823 4 -79.9032 5 -80.5091
6 -44.0535 7 -44.1796 8 -41.7250 9 -41.2974 10 -41.6664
11 -41.8938 12 -42.1043 13 -41.6742 14 -44.2555 15 -45.5019
16 -45.0311 17 -72.8145 18 -58.7115 19 -59.0936
E-fermi : -3.6809 XC(G=0): -0.8047 alpha+bet : -0.3710
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2685 2.00000
2 -26.2415 2.00000
3 -26.1295 2.00000
4 -26.0599 2.00000
5 -25.9750 2.00000
6 -25.5686 2.00000
7 -23.6206 2.00000
8 -23.3161 2.00000
9 -23.1227 2.00000
10 -22.2103 2.00000
11 -17.4675 2.00000
12 -14.7387 2.00000
13 -14.3090 2.00000
14 -12.6869 2.00000
15 -11.3004 2.00000
16 -11.0996 2.00000
17 -10.9645 2.00000
18 -10.7745 2.00000
19 -10.6604 2.00000
20 -9.4691 2.00000
21 -9.1780 2.00000
22 -8.9041 2.00000
23 -8.8023 2.00000
24 -7.6534 2.00000
25 -7.4551 2.00000
26 -7.2823 2.00000
27 -6.8006 2.00000
28 -6.6271 2.00000
29 -6.4664 2.00000
30 -6.2532 2.00000
31 -3.8495 2.00043
32 -3.1117 -0.00043
33 -0.6788 -0.00000
34 -0.4653 -0.00000
35 -0.3489 -0.00000
36 -0.0791 -0.00000
37 0.3022 -0.00000
38 0.3334 -0.00000
39 0.4626 -0.00000
40 0.5941 -0.00000
41 0.7034 -0.00000
42 0.8044 -0.00000
43 0.8758 -0.00000
44 0.9262 -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
-25.638 -0.012 -0.013 0.007 -0.008 7.884 0.005 0.006
-0.012 -25.612 0.006 0.012 -0.020 0.005 7.872 -0.003
-0.013 0.006 -25.586 -0.002 -0.008 0.006 -0.003 7.860
0.007 0.012 -0.002 -25.602 -0.005 -0.004 -0.005 0.001
-0.008 -0.020 -0.008 -0.005 -25.641 0.003 0.009 0.004
7.884 0.005 0.006 -0.004 0.003 2.267 -0.002 -0.003
0.005 7.872 -0.003 -0.005 0.009 -0.002 2.274 0.001
0.006 -0.003 7.860 0.001 0.004 -0.003 0.001 2.278
-0.004 -0.005 0.001 7.866 0.002 0.002 0.003 -0.001
0.003 0.009 0.004 0.002 7.885 -0.000 -0.003 -0.001
0.001 0.000 0.002 -0.001 -0.000 -0.000 -0.003 -0.001
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0.006 -0.007 0.000 -0.000 0.001 -0.003 0.005 0.000
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0.010 -0.013 0.000 -0.000 0.002 -0.005 0.009 0.001
-0.000 -0.002 -0.011 0.010 0.001 0.002 0.003 -0.006
0.000 -0.000 -0.005 -0.011 0.009 -0.004 0.002 -0.002
total augmentation occupancy for first ion, spin component: 1
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-0.000 1.998 0.000 0.001 0.000 -0.002 0.002 -0.000 0.002 -0.002 0.001 0.002 -0.045 -0.020 -0.025 0.029
-0.000 0.000 1.998 0.000 0.000 -0.001 -0.000 0.004 0.001 -0.001 0.006 0.002 -0.029 0.166 0.067 0.017
-0.000 0.001 0.000 1.997 -0.000 -0.002 0.002 0.002 -0.003 0.001 -0.001 -0.001 -0.026 -0.006 0.020 0.017
0.000 0.000 0.000 -0.000 1.997 -0.002 -0.002 -0.001 0.001 0.000 -0.002 0.000 0.059 0.032 -0.111 -0.039
-0.001 -0.002 -0.001 -0.002 -0.002 0.074 -0.016 0.001 -0.016 -0.022 0.026 -0.001 0.098 -0.065 0.244 -0.031
-0.002 0.002 -0.000 0.002 -0.002 -0.016 0.064 -0.003 0.004 -0.026 0.007 -0.000 -0.267 -0.063 -0.071 0.080
-0.001 -0.000 0.004 0.002 -0.001 0.001 -0.003 0.090 0.010 -0.009 0.038 -0.007 -0.083 0.277 0.123 0.022
-0.002 0.002 0.001 -0.003 0.001 -0.016 0.004 0.010 0.053 0.006 -0.014 0.001 -0.080 0.109 -0.090 0.024
-0.002 -0.002 -0.001 0.001 0.000 -0.022 -0.026 -0.009 0.006 0.071 -0.011 0.001 0.203 0.075 -0.179 -0.067
0.004 0.001 0.006 -0.001 -0.002 0.026 0.007 0.038 -0.014 -0.011 1.638 0.057 0.031 0.092 -0.109 -0.012
0.002 0.002 0.002 -0.001 0.000 -0.001 -0.000 -0.007 0.001 0.001 0.057 0.009 0.002 -0.018 0.004 -0.001
-0.008 -0.045 -0.029 -0.026 0.059 0.098 -0.267 -0.083 -0.080 0.203 0.031 0.002 2.688 0.084 0.114 -0.852
-0.025 -0.020 0.166 -0.006 0.032 -0.065 -0.063 0.277 0.109 0.075 0.092 -0.018 0.084 2.759 -0.097 -0.024
0.086 -0.025 0.067 0.020 -0.111 0.244 -0.071 0.123 -0.090 -0.179 -0.109 0.004 0.114 -0.097 2.676 -0.027
0.004 0.029 0.017 0.017 -0.039 -0.031 0.080 0.022 0.024 -0.067 -0.012 -0.001 -0.852 -0.024 -0.027 0.288
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-0.055 0.017 -0.041 -0.012 0.069 -0.081 0.023 -0.032 0.032 0.050 0.039 -0.000 -0.028 0.040 -0.837 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4.81390 4.81390 4.81390
Ewald 855.43709 1335.82485 1728.51088 -135.87432 -78.43006 103.01827
Hartree 2181.90011 2465.94241 2990.22414 -182.30933 -70.86524 51.51462
E(xc) -276.79423 -276.03624 -276.95798 0.26215 0.07872 0.17680
Local -3846.64298 -4569.07957 -5537.31683 339.55078 143.81097 -130.57902
n-local -93.97707 -90.65419 -90.35334 2.93140 0.01485 -0.29363
augment 211.19629 208.81460 211.23559 -1.60166 0.53040 -1.34860
Kinetic 962.76968 922.10074 965.22636 -30.14306 9.71219 -24.98307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2972021 1.7265133 -4.6172791 -7.1840476 4.8518265 -2.4946264
in kB -0.6158067 0.8196090 -2.1919111 -3.4104054 2.3032552 -1.1842471
external PRESSURE = -0.6627029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.533E+02 -.100E+03 0.259E+03 -.570E+02 0.100E+03 -.254E+03 0.364E+01 -.483E+00 -.452E+01 0.191E-03 -.161E-03 0.238E-03
0.345E+03 -.190E+03 0.916E+02 -.335E+03 0.228E+03 -.975E+02 -.766E+01 -.367E+02 0.565E+01 0.974E-04 -.758E-05 -.896E-04
-.116E+02 0.330E+03 0.226E+03 0.332E+02 -.350E+03 -.200E+03 -.212E+02 0.212E+02 -.245E+02 0.174E-03 0.117E-03 0.160E-03
-.266E+03 -.230E+03 0.189E+03 0.300E+03 0.211E+03 -.182E+03 -.346E+02 0.176E+02 -.588E+01 -.211E-03 -.163E-03 0.271E-04
-.291E+03 0.203E+03 -.404E+02 0.268E+03 -.175E+03 0.197E+02 0.255E+02 -.278E+02 0.174E+02 -.335E-04 0.258E-03 -.318E-03
0.110E+03 0.544E+02 -.516E+00 -.117E+03 -.611E+02 0.156E+01 0.599E+01 0.596E+01 -.972E+00 0.428E-04 0.344E-04 -.168E-04
0.479E+02 0.303E+02 0.114E+03 -.523E+02 -.299E+02 -.122E+03 0.401E+01 -.146E+00 0.750E+01 0.740E-05 0.306E-04 0.180E-04
-.293E+02 -.855E+02 -.408E+01 0.314E+02 0.898E+02 0.132E+01 -.201E+01 -.425E+01 0.293E+01 -.149E-04 -.323E-04 -.218E-04
0.680E+02 -.438E+02 -.469E+02 -.739E+02 0.455E+02 0.483E+02 0.539E+01 -.670E+00 -.752E+00 0.109E-04 0.238E-06 -.481E-04
-.346E+02 -.247E+02 -.840E+02 0.372E+02 0.247E+02 0.889E+02 -.256E+01 0.437E-01 -.472E+01 -.143E-04 0.107E-04 -.734E-04
-.791E+01 0.469E+02 -.827E+02 0.996E+01 -.487E+02 0.871E+02 -.190E+01 0.209E+01 -.458E+01 0.386E-04 -.143E-04 -.408E-05
0.361E+02 0.831E+02 0.284E+01 -.368E+02 -.870E+02 -.622E+01 0.887E+00 0.422E+01 0.339E+01 0.116E-04 -.319E-04 -.976E-04
0.822E+02 0.490E+00 -.458E+02 -.876E+02 0.143E+01 0.471E+02 0.486E+01 -.233E+01 -.106E+01 -.739E-04 0.576E-04 -.394E-04
0.203E+02 -.107E+03 0.606E+02 -.246E+02 0.114E+03 -.641E+02 0.375E+01 -.685E+01 0.334E+01 -.645E-04 0.359E-04 -.309E-04
-.989E+01 0.132E+03 -.112E+02 0.772E+01 -.145E+03 0.116E+02 0.278E+01 0.977E+01 -.243E-01 0.668E-04 0.242E-03 -.545E-04
-.116E+03 -.198E+02 -.578E+02 0.124E+03 0.236E+02 0.629E+02 -.681E+01 -.426E+01 -.438E+01 -.177E-03 -.760E-04 -.159E-03
-.608E+02 -.206E+02 -.182E+03 0.851E+02 0.109E+02 0.171E+03 -.253E+02 0.875E+01 0.856E+01 0.368E-03 0.105E-03 -.429E-03
-.135E+02 -.209E+03 -.202E+03 0.120E+02 0.213E+03 0.204E+03 0.190E+00 -.229E+01 -.140E+01 -.256E-04 -.260E-04 -.234E-03
0.122E+03 0.165E+03 -.180E+03 -.123E+03 -.166E+03 0.182E+03 0.135E+01 0.239E+01 -.112E+01 0.967E-04 0.140E-03 -.286E-03
-----------------------------------------------------------------------------------------------
0.437E+02 0.138E+02 0.514E+01 -.568E-13 0.853E-13 0.284E-13 -.437E+02 -.138E+02 -.514E+01 0.490E-03 0.517E-03 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.45153 7.61805 8.22931 0.027588 -0.228355 0.060057
6.46806 8.37561 8.07789 1.729032 0.415187 -0.229120
8.53491 5.75323 7.21237 0.367793 1.222280 1.509237
9.81960 8.99010 7.37395 -0.608468 -1.682078 0.985629
10.15534 6.07627 9.65578 1.792215 0.361763 -3.284687
5.81257 7.68353 8.19067 -0.412979 -0.691923 0.067415
8.07320 5.79673 6.37061 -0.426064 0.214678 -0.625268
9.10947 9.46831 10.48060 0.054833 0.067391 0.168219
7.63812 8.79752 11.25337 -0.582690 1.091539 0.733048
9.23537 8.60992 12.04619 0.031651 -0.014835 0.181567
8.40073 5.89398 11.85806 0.135415 0.219988 -0.108222
7.84045 5.47870 10.20947 0.209273 0.375045 0.003975
7.01202 6.76503 11.13627 -0.470765 -0.404852 0.306936
9.36867 9.75533 7.00447 -0.532944 0.494303 -0.226121
9.94814 5.18503 9.68448 0.596767 -3.387167 0.399851
10.87418 6.47155 10.12777 0.750802 -0.436700 0.769521
8.81707 7.45072 10.40437 -1.033489 -0.956786 -1.942699
8.70635 8.63352 11.07589 -1.333314 1.990101 1.138059
7.99351 6.31635 10.91647 -0.294654 1.350420 0.092602
-----------------------------------------------------------------------------------
total drift: 0.010282 -0.021344 -0.009659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -94.7685281739 eV
energy without entropy= -94.7804564029 energy(sigma->0) = -94.77250425
d Force = 0.7240641E+01[ 0.209E-01, 0.145E+02] d Energy = 0.7198954E+01 0.417E-01
d Force =-0.1934039E+02[-0.344E+02,-0.429E+01] d Ewald =-0.1661123E+02-0.273E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3225342E+00 (-0.4996282E+02)
number of electron 61.9999928 magnetization
augmentation part 10.6692844 magnetization
free energy = -0.944459844488E+02 energy without entropy= -0.944575802595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1660092E+01 (-0.2083404E+01)
number of electron 61.9999927 magnetization
augmentation part 10.7468322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
0.6935
free energy = -0.961060766811E+02 energy without entropy= -0.961176724918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1288250E+00 (-0.5560561E-01)
number of electron 61.9999927 magnetization
augmentation part 10.7188759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.0368 1.5139
free energy = -0.959772516864E+02 energy without entropy= -0.959888474971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3393012E-01 (-0.5114002E-01)
number of electron 61.9999927 magnetization
augmentation part 10.6730859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
1.8627 0.9113 0.9113
free energy = -0.959433215700E+02 energy without entropy= -0.959549173807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6409990E-03 (-0.7420082E-02)
number of electron 61.9999927 magnetization
augmentation part 10.6836414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.1352 1.0201 1.0201 0.8702
free energy = -0.959426805710E+02 energy without entropy= -0.959542763817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1494576E-02 (-0.1429151E-02)
number of electron 61.9999927 magnetization
augmentation part 10.6899933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.2386 1.2097 1.0100 1.0105 1.0105
free energy = -0.959441751475E+02 energy without entropy= -0.959557709582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7367343E-03 (-0.9401588E-04)
number of electron 61.9999927 magnetization
augmentation part 10.6902694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
2.5743 1.5498 0.9959 0.9959 1.1482 0.8493
free energy = -0.959449118817E+02 energy without entropy= -0.959565076924E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6860616E-03 (-0.4619536E-04)
number of electron 61.9999927 magnetization
augmentation part 10.6893967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.5489 1.8133 0.9825 0.9825 0.9258 0.9994 0.9994
free energy = -0.959455979433E+02 energy without entropy= -0.959571937541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4320740E-03 (-0.1583096E-04)
number of electron 61.9999927 magnetization
augmentation part 10.6898545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
2.5599 2.0428 1.2451 1.2451 1.0182 1.0182 0.9135 0.9135
free energy = -0.959460300174E+02 energy without entropy= -0.959576258281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.8672818E-03 (-0.1532934E-04)
number of electron 61.9999927 magnetization
augmentation part 10.6898436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
3.1447 2.4796 1.6365 1.0108 1.0108 1.0628 1.0628 0.8325 0.9897
free energy = -0.959468972992E+02 energy without entropy= -0.959584931099E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4794892E-03 (-0.9098922E-05)
number of electron 61.9999927 magnetization
augmentation part 10.6897634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
3.8281 2.5224 1.6998 1.0306 1.0306 1.1206 1.1206 0.9507 0.8782 0.8782
free energy = -0.959473767884E+02 energy without entropy= -0.959589725991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2241177E-03 (-0.3850073E-05)
number of electron 61.9999927 magnetization
augmentation part 10.6896061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
4.5157 2.5893 1.6363 1.3180 1.3180 1.0178 1.0178 1.0937 1.0937 0.8980
0.9813
free energy = -0.959476009061E+02 energy without entropy= -0.959591967168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1887080E-03 (-0.2311940E-05)
number of electron 61.9999927 magnetization
augmentation part 10.6897166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7151
6.0178 2.6385 2.1841 1.7236 1.0626 1.0626 0.9235 0.9235 1.0331 1.0331
0.9894 0.9894
free energy = -0.959477896141E+02 energy without entropy= -0.959593854248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1240865E-03 (-0.1081953E-05)
number of electron 61.9999927 magnetization
augmentation part 10.6896281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
6.3380 2.6603 2.4952 1.6901 1.0716 1.0716 1.1630 1.1630 1.0059 0.9084
0.9084 0.9907 0.9907
free energy = -0.959479137006E+02 energy without entropy= -0.959595095113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6869758E-04 (-0.3426180E-06)
number of electron 61.9999927 magnetization
augmentation part 10.6896588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
6.8430 3.1135 2.4972 1.8253 1.8253 0.9965 0.9965 0.9910 0.9910 1.1262
1.0050 1.0050 0.8758 0.8298
free energy = -0.959479823981E+02 energy without entropy= -0.959595782089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3950768E-04 (-0.2505298E-06)
number of electron 61.9999927 magnetization
augmentation part 10.6896556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8394
7.5689 3.6217 2.6075 1.7891 1.7891 0.9912 0.9912 0.9961 0.9961 1.2268
1.2268 1.0208 1.0208 0.8722 0.8722
free energy = -0.959480219058E+02 energy without entropy= -0.959596177165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1644666E-04 (-0.7088987E-07)
number of electron 61.9999927 magnetization
augmentation part 10.6896418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8887
8.0591 4.1710 2.6283 2.1664 1.7597 1.3771 1.3771 0.9930 0.9930 1.0004
1.0004 0.9805 0.9805 0.9160 0.9081 0.9081
free energy = -0.959480383525E+02 energy without entropy= -0.959596341632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1000422E-04 (-0.3880920E-07)
number of electron 61.9999927 magnetization
augmentation part 10.6896481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
8.4178 4.5122 2.5886 2.5069 1.5066 1.5066 0.9932 0.9932 1.0007 1.0007
1.2839 1.2839 1.0172 1.0172 0.8903 0.8903 0.9691
free energy = -0.959480483567E+02 energy without entropy= -0.959596441674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4635697E-05 (-0.1500703E-07)
number of electron 61.9999927 magnetization
augmentation part 10.6896481 magnetization
free energy = -0.959480529924E+02 energy without entropy= -0.959596488031E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.5171 2 -79.5653 3 -79.9110 4 -79.9929 5 -80.3219
6 -43.5065 7 -43.7582 8 -41.7243 9 -41.7545 10 -41.5333
11 -41.3918 12 -41.5305 13 -41.5100 14 -43.8232 15 -43.8513
16 -44.4638 17 -72.4988 18 -58.6583 19 -58.9101
E-fermi : -3.8334 XC(G=0): -0.8003 alpha+bet : -0.3710
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2624 2.00000
2 -26.2435 2.00000
3 -26.0421 2.00000
4 -25.9292 2.00000
5 -25.8350 2.00000
6 -24.6842 2.00000
7 -23.5288 2.00000
8 -23.0855 2.00000
9 -22.8318 2.00000
10 -21.7614 2.00000
11 -17.1906 2.00000
12 -14.5076 2.00000
13 -13.2283 2.00000
14 -12.6609 2.00000
15 -11.0919 2.00000
16 -10.9804 2.00000
17 -10.9532 2.00000
18 -10.7078 2.00000
19 -10.4021 2.00000
20 -9.3126 2.00000
21 -8.9419 2.00000
22 -8.8484 2.00000
23 -8.6660 2.00000
24 -7.7143 2.00000
25 -7.6333 2.00000
26 -7.2329 2.00000
27 -6.8138 2.00000
28 -6.7493 2.00000
29 -6.5366 2.00000
30 -6.2966 2.00000
31 -4.0018 2.00000
32 -2.6643 -0.00000
33 -0.7993 -0.00000
34 -0.4680 -0.00000
35 -0.3273 -0.00000
36 -0.0449 -0.00000
37 0.2608 -0.00000
38 0.3468 -0.00000
39 0.4777 -0.00000
40 0.6054 -0.00000
41 0.7750 -0.00000
42 0.8397 -0.00000
43 0.9230 -0.00000
44 0.9733 -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
-25.511 -0.018 -0.014 0.011 -0.009 7.817 0.008 0.007
-0.018 -25.481 0.008 0.012 -0.024 0.008 7.803 -0.004
-0.014 0.008 -25.455 -0.007 -0.005 0.007 -0.004 7.791
0.011 0.012 -0.007 -25.474 -0.011 -0.006 -0.005 0.003
-0.009 -0.024 -0.005 -0.011 -25.514 0.004 0.011 0.003
7.817 0.008 0.007 -0.006 0.004 2.301 -0.003 -0.003
0.008 7.803 -0.004 -0.005 0.011 -0.003 2.309 0.002
0.007 -0.004 7.791 0.003 0.003 -0.003 0.002 2.312
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total augmentation occupancy for first ion, spin component: 1
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0.005 0.001 0.005 -0.002 -0.002 0.030 0.014 0.032 -0.021 -0.018 1.620 0.082 0.033 0.034 -0.104 -0.013
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-0.071 0.020 -0.045 -0.002 0.079 -0.110 0.029 -0.034 0.047 0.061 0.037 -0.001 -0.056 0.086 -1.051 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4.81390 4.81390 4.81390
Ewald 875.35907 1321.14635 1737.09823 -141.41080 -76.63355 63.73563
Hartree 2211.25847 2468.49502 2980.91198 -202.41285 -56.59231 28.04949
E(xc) -275.88716 -275.12714 -275.83011 0.35447 -0.01330 0.15110
Local -3900.78550 -4567.02542 -5530.78632 367.06316 124.81724 -72.70292
n-local -92.52837 -86.20138 -87.97339 3.22984 0.57989 -0.80779
augment 212.05434 209.25032 211.27065 -1.75262 0.52509 -1.12666
Kinetic 962.76831 915.92182 951.61805 -30.07034 9.69285 -20.84803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9469356 -8.7265225 -8.8770050 -4.9991306 2.3759226 -3.5491694
in kB -1.3989669 -4.1426478 -4.2140848 -2.3731833 1.1278961 -1.6848589
external PRESSURE = -3.2518999 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.487E+02 -.921E+02 0.236E+03 -.527E+02 0.927E+02 -.231E+03 0.397E+01 -.779E+00 -.332E+01 -.118E-03 0.167E-03 0.631E-05
0.365E+03 -.196E+03 0.955E+02 -.359E+03 0.230E+03 -.101E+03 -.632E+01 -.352E+02 0.514E+01 0.150E-03 0.107E-03 0.265E-04
-.525E+01 0.351E+03 0.242E+03 0.250E+02 -.372E+03 -.220E+03 -.204E+02 0.214E+02 -.227E+02 -.720E-04 0.363E-05 0.684E-05
-.278E+03 -.252E+03 0.199E+03 0.311E+03 0.237E+03 -.194E+03 -.336E+02 0.159E+02 -.538E+01 -.377E-04 0.104E-03 0.137E-04
-.287E+03 0.197E+03 -.283E+02 0.273E+03 -.181E+03 -.513E+01 0.141E+02 -.195E+02 0.319E+02 -.253E-03 -.206E-04 0.384E-03
0.109E+03 0.482E+02 0.202E+00 -.113E+03 -.519E+02 0.380E+00 0.515E+01 0.466E+01 -.797E+00 0.492E-04 0.229E-04 0.324E-05
0.446E+02 0.355E+02 0.110E+03 -.471E+02 -.355E+02 -.115E+03 0.320E+01 0.326E+00 0.629E+01 -.872E-05 0.108E-05 -.678E-05
-.332E+02 -.820E+02 -.281E+01 0.355E+02 0.864E+02 -.216E+00 -.249E+01 -.388E+01 0.329E+01 0.185E-04 0.115E-04 -.160E-04
0.687E+02 -.426E+02 -.469E+02 -.762E+02 0.444E+02 0.485E+02 0.609E+01 -.584E+00 -.798E+00 -.121E-04 -.160E-04 0.458E-05
-.375E+02 -.201E+02 -.812E+02 0.401E+02 0.197E+02 0.856E+02 -.288E+01 0.482E+00 -.446E+01 0.190E-04 -.151E-04 0.262E-04
-.942E+01 0.474E+02 -.794E+02 0.112E+02 -.488E+02 0.829E+02 -.171E+01 0.219E+01 -.407E+01 -.303E-05 0.961E-05 0.772E-05
0.329E+02 0.826E+02 -.166E+00 -.334E+02 -.854E+02 -.219E+01 0.681E+00 0.387E+01 0.289E+01 0.540E-05 0.883E-05 0.193E-04
0.826E+02 0.402E+01 -.468E+02 -.887E+02 -.231E+01 0.485E+02 0.515E+01 -.197E+01 -.115E+01 0.356E-04 0.504E-05 0.104E-04
0.131E+02 -.105E+03 0.601E+02 -.154E+02 0.110E+03 -.624E+02 0.267E+01 -.587E+01 0.293E+01 -.549E-05 0.121E-05 0.193E-04
-.555E+01 0.114E+03 -.231E+02 0.493E+01 -.117E+03 0.239E+02 0.217E+01 0.599E+01 -.895E+00 -.607E-04 -.897E-04 0.390E-04
-.993E+02 -.201E+02 -.713E+02 0.104E+03 0.235E+02 0.771E+02 -.507E+01 -.399E+01 -.539E+01 0.349E-04 0.695E-04 0.101E-03
-.592E+02 -.283E+02 -.183E+03 0.810E+02 0.253E+02 0.175E+03 -.210E+02 0.407E+01 0.751E+01 -.947E-04 0.131E-05 0.738E-04
-.142E+02 -.194E+03 -.196E+03 0.139E+02 0.196E+03 0.198E+03 0.111E+01 -.365E+01 -.250E+01 0.352E-04 -.145E-03 -.198E-04
0.112E+03 0.169E+03 -.190E+03 -.114E+03 -.172E+03 0.191E+03 0.114E+01 0.975E+00 -.168E+01 0.600E-04 0.764E-04 0.222E-04
-----------------------------------------------------------------------------------------------
0.481E+02 0.155E+02 -.676E+01 -.142E-13 0.000E+00 0.256E-12 -.481E+02 -.155E+02 0.676E+01 -.258E-03 0.303E-03 0.721E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.45006 7.61132 8.21895 -0.113966 -0.117003 0.892215
6.53496 8.37272 8.07140 -0.564057 -1.074039 -0.077552
8.53808 5.81686 7.26234 -0.709105 0.416428 -0.982760
9.77343 8.92915 7.41320 -0.972536 0.734402 -0.273586
10.30308 6.02258 9.49868 0.257837 -3.573732 -1.515411
5.81273 7.67158 8.19035 1.321438 1.016835 -0.214254
8.06672 5.80590 6.36649 0.662593 0.249753 1.454949
9.11344 9.47325 10.48678 -0.171522 0.484992 0.261020
7.60851 8.84835 11.28724 -1.433525 1.256322 0.872199
9.23822 8.60871 12.05706 -0.299756 0.066184 -0.086142
8.40809 5.90240 11.85663 0.056842 0.727787 -0.528170
7.84814 5.49210 10.20883 0.192625 1.071115 0.537486
6.98817 6.74805 11.15070 -0.890082 -0.259662 0.491254
9.35662 9.75599 7.00475 0.400439 -1.398960 0.711628
9.98550 5.04886 9.69682 1.542746 2.712807 -0.104966
10.88714 6.44255 10.14846 -0.317363 -0.604082 0.419263
8.71335 7.47101 10.35199 0.808748 1.021270 -0.847674
8.64586 8.71408 11.12184 0.874794 -1.244518 -0.932651
7.98718 6.38401 10.91549 -0.646148 -1.485898 -0.076849
-----------------------------------------------------------------------------------
total drift: 0.010249 -0.006544 -0.001728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -95.9480529924 eV
energy without entropy= -95.9596488031 energy(sigma->0) = -95.95191826
d Force = 0.1207819E+01[-0.446E-01, 0.246E+01] d Energy = 0.1179525E+01 0.283E-01
d Force =-0.1397012E+02[-0.177E+02,-0.103E+02] d Ewald =-0.1383088E+02-0.139E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.179525 1 .order -1.207819 -2.460237 0.044599
(g-gl).g = 0.284E+01 g.g = 0.281E+01 gl.gl = 0.130E+02
g(Force) = 0.281E+01 g(Stress)= 0.000E+00 ortho =-0.341E-01
gamma = 0.21874
trial = 0.87767
opt step = 0.86093 (harmonic = 0.86205) maximal distance =0.14492095
next E = -95.948479 (d E = -1.17995)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1207279E-03 (-0.1870135E-01)
number of electron 61.9999939 magnetization
augmentation part 10.6899596 magnetization
free energy = -0.959481690846E+02 energy without entropy= -0.959597648953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2611106E-03 (-0.4069615E-03)
number of electron 61.9999939 magnetization
augmentation part 10.6906424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
0.9213
free energy = -0.959484301952E+02 energy without entropy= -0.959600260059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7532740E-05 (-0.1179284E-04)
number of electron 61.9999939 magnetization
augmentation part 10.6903916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
1.0916 1.5921
free energy = -0.959484377279E+02 energy without entropy= -0.959600335386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3205321E-04 (-0.4050045E-05)
number of electron 61.9999939 magnetization
augmentation part 10.6903394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
2.2116 0.9915 0.9915
free energy = -0.959484697811E+02 energy without entropy= -0.959600655918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5606475E-05 (-0.9527340E-06)
number of electron 61.9999939 magnetization
augmentation part 10.6903394 magnetization
free energy = -0.959484753876E+02 energy without entropy= -0.959600711983E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.5210 2 -79.5649 3 -79.9087 4 -79.9913 5 -80.3227
6 -43.5151 7 -43.7646 8 -41.7240 9 -41.7441 10 -41.5348
11 -41.4004 12 -41.5400 13 -41.5129 14 -43.8299 15 -43.8734
16 -44.4786 17 -72.5027 18 -58.6576 19 -58.9122
E-fermi : -3.8309 XC(G=0): -0.7957 alpha+bet : -0.3710
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2625 2.00000
2 -26.2438 2.00000
3 -26.0441 2.00000
4 -25.9324 2.00000
5 -25.8384 2.00000
6 -24.7000 2.00000
7 -23.5303 2.00000
8 -23.0903 2.00000
9 -22.8374 2.00000
10 -21.7667 2.00000
11 -17.1946 2.00000
12 -14.5093 2.00000
13 -13.2526 2.00000
14 -12.6617 2.00000
15 -11.0934 2.00000
16 -10.9796 2.00000
17 -10.9539 2.00000
18 -10.7100 2.00000
19 -10.4070 2.00000
20 -9.3114 2.00000
21 -8.9433 2.00000
22 -8.8474 2.00000
23 -8.6733 2.00000
24 -7.7130 2.00000
25 -7.6311 2.00000
26 -7.2325 2.00000
27 -6.8138 2.00000
28 -6.7475 2.00000
29 -6.5357 2.00000
30 -6.2961 2.00000
31 -3.9992 2.00000
32 -2.6720 -0.00000
33 -0.7937 -0.00000
34 -0.4662 -0.00000
35 -0.3242 -0.00000
36 -0.0391 -0.00000
37 0.2659 -0.00000
38 0.3442 -0.00000
39 0.4788 -0.00000
40 0.6083 -0.00000
41 0.7762 -0.00000
42 0.8429 -0.00000
43 0.9285 -0.00000
44 0.9819 -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
-25.514 -0.018 -0.014 0.011 -0.009 7.819 0.008 0.007
-0.018 -25.484 0.008 0.012 -0.024 0.008 7.805 -0.004
-0.014 0.008 -25.458 -0.007 -0.005 0.007 -0.004 7.792
0.011 0.012 -0.007 -25.477 -0.011 -0.006 -0.005 0.003
-0.009 -0.024 -0.005 -0.011 -25.518 0.004 0.011 0.003
7.819 0.008 0.007 -0.006 0.004 2.300 -0.003 -0.003
0.008 7.805 -0.004 -0.005 0.011 -0.003 2.308 0.002
0.007 -0.004 7.792 0.003 0.003 -0.003 0.002 2.311
-0.006 -0.005 0.003 7.801 0.005 0.003 0.003 -0.001
0.004 0.011 0.003 0.005 7.820 -0.000 -0.004 -0.000
0.002 0.001 0.002 -0.001 -0.001 0.000 -0.003 -0.002
-0.004 -0.003 -0.005 0.003 0.001 0.000 0.005 0.005
0.007 -0.006 0.001 -0.000 0.002 -0.003 0.003 0.000
-0.000 -0.002 -0.006 0.007 0.000 0.001 0.002 -0.005
-0.001 -0.000 -0.004 -0.006 0.007 -0.002 0.001 -0.001
0.012 -0.011 0.001 -0.000 0.003 -0.005 0.006 0.001
-0.000 -0.003 -0.009 0.012 0.001 0.002 0.003 -0.010
-0.001 -0.000 -0.006 -0.010 0.010 -0.003 0.002 -0.002
total augmentation occupancy for first ion, spin component: 1
1.999 -0.000 -0.000 -0.000 -0.000 0.005 -0.004 -0.001 -0.003 -0.003 0.005 0.003 -0.003 -0.031 0.114 0.002
-0.000 2.000 -0.000 0.001 -0.000 -0.004 0.007 -0.000 0.003 -0.004 0.001 0.002 -0.080 -0.021 -0.031 0.048
-0.000 -0.000 2.000 0.000 0.000 -0.001 -0.000 0.010 0.002 -0.001 0.005 0.002 -0.036 0.181 0.072 0.022
-0.000 0.001 0.000 1.998 -0.000 -0.003 0.003 0.002 0.001 0.001 -0.002 -0.002 -0.032 -0.008 0.003 0.020
-0.000 -0.000 0.000 -0.000 1.999 -0.003 -0.004 -0.001 0.001 0.006 -0.002 -0.001 0.075 0.040 -0.128 -0.048
0.005 -0.004 -0.001 -0.003 -0.003 0.098 -0.023 -0.001 -0.019 -0.027 0.030 -0.000 0.128 -0.078 0.315 -0.043
-0.004 0.007 -0.000 0.003 -0.004 -0.023 0.083 -0.003 0.006 -0.034 0.013 0.001 -0.354 -0.075 -0.086 0.113
-0.001 -0.000 0.010 0.002 -0.001 -0.001 -0.003 0.114 0.009 -0.009 0.032 -0.008 -0.098 0.334 0.131 0.026
-0.003 0.003 0.002 0.001 0.001 -0.019 0.006 0.009 0.066 0.006 -0.021 -0.001 -0.097 0.116 -0.127 0.029
-0.003 -0.004 -0.001 0.001 0.006 -0.027 -0.034 -0.009 0.006 0.092 -0.017 -0.000 0.267 0.095 -0.210 -0.093
0.005 0.001 0.005 -0.002 -0.002 0.030 0.013 0.032 -0.021 -0.017 1.620 0.081 0.033 0.035 -0.104 -0.013
0.003 0.002 0.002 -0.002 -0.001 -0.000 0.001 -0.008 -0.001 -0.000 0.081 0.012 0.001 -0.024 0.006 -0.001
-0.003 -0.080 -0.036 -0.032 0.075 0.128 -0.354 -0.098 -0.097 0.267 0.033 0.001 3.401 0.156 0.180 -1.132
-0.031 -0.021 0.181 -0.008 0.040 -0.078 -0.075 0.334 0.116 0.095 0.035 -0.024 0.156 3.266 -0.211 -0.053
0.114 -0.031 0.072 0.003 -0.128 0.315 -0.086 0.131 -0.127 -0.210 -0.104 0.006 0.180 -0.211 3.214 -0.055
0.002 0.048 0.022 0.020 -0.048 -0.043 0.113 0.026 0.029 -0.093 -0.013 -0.001 -1.132 -0.053 -0.055 0.398
0.020 0.013 -0.112 0.004 -0.025 0.027 0.026 -0.100 -0.041 -0.032 0.001 0.007 -0.053 -0.992 0.084 0.019
-0.071 0.020 -0.045 -0.003 0.079 -0.109 0.029 -0.034 0.047 0.061 0.037 -0.001 -0.056 0.085 -1.047 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4.81390 4.81390 4.81390
Ewald 874.95736 1321.34103 1736.97008 -141.18914 -76.73012 64.66420
Hartree 2210.69206 2468.40466 2981.10002 -202.03818 -56.86615 28.55115
E(xc) -275.90491 -275.14472 -275.85208 0.35330 -0.01172 0.15213
Local -3899.73069 -4566.96325 -5530.94220 366.46386 125.22447 -74.00374
n-local -92.57250 -86.30140 -88.02969 3.21895 0.57077 -0.79528
augment 212.04281 209.24833 211.27248 -1.75026 0.52574 -1.13339
Kinetic 962.77373 915.99687 951.87409 -30.08777 9.69623 -20.95018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9282344 -8.6045702 -8.7934014 -5.0292443 2.4092077 -3.5151054
in kB -1.3900891 -4.0847548 -4.1743966 -2.3874789 1.1436972 -1.6686880
external PRESSURE = -3.2164135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+02 -.922E+02 0.236E+03 -.528E+02 0.929E+02 -.232E+03 0.396E+01 -.775E+00 -.335E+01 0.280E-02 -.296E-02 0.559E-02
0.364E+03 -.196E+03 0.954E+02 -.359E+03 0.230E+03 -.101E+03 -.634E+01 -.352E+02 0.515E+01 -.487E-02 -.142E-02 0.118E-02
-.536E+01 0.351E+03 0.241E+03 0.251E+02 -.372E+03 -.220E+03 -.204E+02 0.214E+02 -.227E+02 0.160E-03 -.365E-02 -.227E-02
-.278E+03 -.252E+03 0.199E+03 0.311E+03 0.236E+03 -.194E+03 -.336E+02 0.160E+02 -.539E+01 0.233E-02 0.380E-02 -.117E-02
-.287E+03 0.197E+03 -.284E+02 0.273E+03 -.181E+03 -.482E+01 0.143E+02 -.196E+02 0.317E+02 -.300E-02 0.497E-03 0.655E-02
0.110E+03 0.483E+02 0.188E+00 -.113E+03 -.520E+02 0.402E+00 0.517E+01 0.468E+01 -.800E+00 0.104E-03 0.172E-03 0.103E-03
0.446E+02 0.354E+02 0.110E+03 -.472E+02 -.354E+02 -.115E+03 0.321E+01 0.319E+00 0.631E+01 0.198E-03 -.175E-03 0.286E-03
-.331E+02 -.821E+02 -.283E+01 0.354E+02 0.865E+02 -.193E+00 -.248E+01 -.389E+01 0.328E+01 0.225E-03 -.226E-03 0.314E-04
0.687E+02 -.426E+02 -.469E+02 -.762E+02 0.445E+02 0.485E+02 0.608E+01 -.586E+00 -.797E+00 0.272E-04 -.191E-03 0.130E-03
-.374E+02 -.202E+02 -.813E+02 0.400E+02 0.198E+02 0.857E+02 -.288E+01 0.474E+00 -.447E+01 0.134E-03 -.399E-03 -.717E-04
-.940E+01 0.474E+02 -.794E+02 0.112E+02 -.488E+02 0.830E+02 -.172E+01 0.219E+01 -.408E+01 0.193E-04 -.778E-06 -.210E-03
0.329E+02 0.826E+02 -.111E+00 -.334E+02 -.854E+02 -.226E+01 0.685E+00 0.388E+01 0.290E+01 0.215E-03 0.298E-04 0.364E-03
0.826E+02 0.395E+01 -.468E+02 -.887E+02 -.224E+01 0.484E+02 0.514E+01 -.198E+01 -.115E+01 0.153E-03 -.442E-03 0.185E-03
0.133E+02 -.105E+03 0.602E+02 -.156E+02 0.110E+03 -.624E+02 0.269E+01 -.589E+01 0.294E+01 0.251E-03 -.193E-03 0.196E-03
-.559E+01 0.114E+03 -.229E+02 0.493E+01 -.117E+03 0.237E+02 0.218E+01 0.605E+01 -.889E+00 0.297E-04 -.852E-04 0.294E-03
-.997E+02 -.202E+02 -.711E+02 0.104E+03 0.236E+02 0.769E+02 -.511E+01 -.401E+01 -.539E+01 0.296E-04 -.101E-03 0.229E-03
-.592E+02 -.282E+02 -.183E+03 0.811E+02 0.250E+02 0.175E+03 -.211E+02 0.415E+01 0.751E+01 0.463E-02 -.176E-02 0.294E-02
-.142E+02 -.194E+03 -.197E+03 0.139E+02 0.196E+03 0.198E+03 0.109E+01 -.363E+01 -.248E+01 0.154E-02 -.181E-02 0.112E-03
0.113E+03 0.169E+03 -.190E+03 -.114E+03 -.172E+03 0.191E+03 0.115E+01 0.100E+01 -.167E+01 0.116E-02 -.187E-02 0.889E-03
-----------------------------------------------------------------------------------------------
0.481E+02 0.155E+02 -.656E+01 0.142E-13 -.284E-13 -.568E-13 -.481E+02 -.155E+02 0.654E+01 0.614E-02 -.108E-01 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.45009 7.61145 8.21915 -0.107551 -0.119647 0.878046
6.53368 8.37277 8.07153 -0.522080 -1.053175 -0.079540
8.53802 5.81565 7.26139 -0.692392 0.439017 -0.937679
9.77431 8.93031 7.41245 -0.973913 0.689277 -0.249128
10.30026 6.02360 9.50167 0.267700 -3.537364 -1.581847
5.81273 7.67181 8.19036 1.292552 0.990861 -0.209663
8.06684 5.80572 6.36657 0.645030 0.247250 1.420456
9.11336 9.47315 10.48666 -0.166774 0.478941 0.258575
7.60908 8.84738 11.28659 -1.413754 1.253835 0.869601
9.23816 8.60873 12.05685 -0.291693 0.064363 -0.079724
8.40795 5.90224 11.85665 0.057701 0.718562 -0.521044
7.84799 5.49184 10.20884 0.193183 1.059885 0.529021
6.98863 6.74838 11.15042 -0.883999 -0.261555 0.488062
9.35685 9.75598 7.00474 0.386726 -1.366468 0.695362
9.98479 5.05145 9.69658 1.527410 2.639940 -0.081451
10.88690 6.44311 10.14807 -0.289112 -0.593170 0.447123
8.71533 7.47062 10.35298 0.777283 0.980703 -0.865727
8.64701 8.71254 11.12096 0.829372 -1.199845 -0.901551
7.98731 6.38272 10.91551 -0.635687 -1.431409 -0.078890
-----------------------------------------------------------------------------------
total drift: 0.012847 -0.009885 -0.004017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -95.9484753876 eV
energy without entropy= -95.9600711983 energy(sigma->0) = -95.95234066
d Force = 0.4211881E-03[-0.828E-05, 0.851E-03] d Energy = 0.4223952E-03-0.121E-05
d Force = 0.3351740E+00[ 0.334E+00, 0.337E+00] d Ewald = 0.3351729E+00 0.107E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1808327E+00 (-0.2489785E+02)
number of electron 61.9999874 magnetization
augmentation part 10.7213122 magnetization
free energy = -0.957676370380E+02 energy without entropy= -0.957792328487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9005668E+00 (-0.1080605E+01)
number of electron 61.9999871 magnetization
augmentation part 10.7584230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
0.7036
free energy = -0.966682038283E+02 energy without entropy= -0.966797996390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6862048E-01 (-0.2917834E-01)
number of electron 61.9999872 magnetization
augmentation part 10.7313767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
1.1760 1.1760
free energy = -0.965995833475E+02 energy without entropy= -0.966111791582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9662417E-02 (-0.2141602E-01)
number of electron 61.9999873 magnetization
augmentation part 10.7088377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
1.8218 0.8883 0.8883
free energy = -0.965899209309E+02 energy without entropy= -0.966015167416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2618553E-02 (-0.2805615E-02)
number of electron 61.9999873 magnetization
augmentation part 10.7098001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
2.2853 1.0269 1.0269 0.8013
free energy = -0.965925394842E+02 energy without entropy= -0.966041352949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1088011E-02 (-0.9153758E-03)
number of electron 61.9999873 magnetization
augmentation part 10.7134976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.2833 1.1306 0.9669 0.9846 0.9846
free energy = -0.965936274952E+02 energy without entropy= -0.966052233059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5390817E-04 (-0.9836280E-04)
number of electron 61.9999873 magnetization
augmentation part 10.7139251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.5091 1.4911 1.0022 1.0022 1.0580 0.8193
free energy = -0.965936814033E+02 energy without entropy= -0.966052772141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2453779E-03 (-0.5082945E-04)
number of electron 61.9999873 magnetization
augmentation part 10.7134311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.5097 1.7222 0.9712 0.9712 1.0857 0.9783 0.9051
free energy = -0.965939267812E+02 energy without entropy= -0.966055225920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------