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 2024.01.31 21:01:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 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 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
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 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
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 = 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
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 = 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
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 N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
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 0.535 0.491 0.491- 2 2.02 4 2.04 3 2.10
2 0.555 0.612 0.434- 6 1.44 7 1.45 1 2.02
3 0.581 0.486 0.623- 9 1.44 8 1.46 1 2.10
4 0.608 0.391 0.435- 11 1.45 10 1.45 1 2.04
5 0.295 0.460 0.518- 12 1.43 13 1.44
6 0.642 0.654 0.436- 15 1.09 14 1.10 16 1.12 2 1.44
7 0.505 0.634 0.355- 18 1.09 17 1.10 19 1.11 2 1.45
8 0.677 0.488 0.643- 22 1.09 24 1.11 23 1.11 3 1.46
9 0.531 0.530 0.692- 26 1.10 25 1.10 27 1.11 3 1.44
10 0.612 0.390 0.339- 28 1.10 30 1.10 29 1.11 4 1.45
11 0.606 0.302 0.474- 32 1.10 33 1.11 31 1.11 4 1.45
12 0.269 0.550 0.533- 36 1.08 35 1.09 34 1.13 5 1.43
13 0.301 0.408 0.598- 37 1.08 38 1.13 39 1.14 5 1.44
14 0.635 0.727 0.432- 6 1.10
15 0.677 0.636 0.497- 6 1.09
16 0.684 0.633 0.378- 6 1.12
17 0.494 0.707 0.352- 7 1.10
18 0.442 0.599 0.355- 7 1.09
19 0.542 0.616 0.293- 7 1.11
20 0.374 0.427 0.437- 40 0.99
21 0.225 0.410 0.429-
22 0.713 0.455 0.589- 8 1.09
23 0.703 0.557 0.649- 8 1.11
24 0.689 0.453 0.706- 8 1.11
25 0.542 0.497 0.757- 9 1.10
26 0.460 0.527 0.676- 9 1.10
27 0.549 0.602 0.700- 9 1.11
28 0.615 0.458 0.312- 10 1.10
29 0.674 0.356 0.317- 10 1.11
30 0.555 0.356 0.306- 10 1.10
31 0.550 0.261 0.450- 11 1.11
32 0.602 0.306 0.547- 11 1.10
33 0.668 0.267 0.457- 11 1.11
34 0.323 0.590 0.497- 12 1.13
35 0.210 0.553 0.491- 12 1.09
36 0.263 0.578 0.599- 12 1.08
37 0.298 0.434 0.666- 13 1.08
38 0.361 0.366 0.581- 13 1.13
39 0.242 0.359 0.594- 13 1.14
40 0.394 0.462 0.384- 20 0.99
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)
0.535102570 0.491420640 0.491195490
0.555165060 0.611920650 0.434459920
0.581341610 0.485922720 0.623365730
0.607842800 0.390839480 0.435394980
0.294744790 0.459566850 0.517663370
0.641628810 0.653504680 0.435686250
0.505338830 0.634190420 0.355070090
0.676510770 0.488021560 0.642530120
0.531087470 0.530425140 0.692315990
0.611982600 0.390214350 0.338507400
0.605661190 0.302286430 0.474263490
0.269273130 0.550161600 0.532600190
0.300581680 0.407755470 0.598495370
0.635313760 0.726732360 0.431682950
0.676777240 0.636143010 0.497155500
0.684074400 0.633262510 0.378034760
0.494337050 0.706842680 0.352053750
0.441540820 0.599011440 0.355454800
0.541802120 0.615938860 0.293076290
0.373592640 0.427254400 0.436600540
0.224525780 0.409581700 0.428580860
0.713197940 0.454789400 0.589055320
0.703010900 0.556927800 0.649423170
0.689492610 0.452966820 0.706070620
0.541670930 0.497104310 0.756958060
0.459928110 0.527264180 0.675778600
0.549368520 0.601671420 0.700344790
0.614573970 0.458495530 0.312054090
0.673996050 0.356035630 0.317391720
0.555414080 0.355738290 0.306301600
0.549503700 0.260986720 0.449811720
0.601640670 0.306249490 0.547263130
0.667834110 0.266794650 0.456781090
0.322889560 0.589661150 0.496815570
0.209604200 0.553205400 0.491216920
0.262619050 0.578164120 0.598842950
0.298045860 0.434183210 0.665761520
0.361065270 0.366126850 0.581066900
0.241984770 0.359117920 0.594078520
0.394312930 0.462300820 0.384469810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
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= 72
number of dos NEDOS = 301 number of ions NIONS = 40
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 8 26 1
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 = No title
POSCAR = No title
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 = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 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 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 84.38 569.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 23
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 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)
0.53510257 0.49142064 0.49119549
0.55516506 0.61192065 0.43445992
0.58134161 0.48592272 0.62336573
0.60784280 0.39083948 0.43539498
0.29474479 0.45956685 0.51766337
0.64162881 0.65350468 0.43568625
0.50533883 0.63419042 0.35507009
0.67651077 0.48802156 0.64253012
0.53108747 0.53042514 0.69231599
0.61198260 0.39021435 0.33850740
0.60566119 0.30228643 0.47426349
0.26927313 0.55016160 0.53260019
0.30058168 0.40775547 0.59849537
0.63531376 0.72673236 0.43168295
0.67677724 0.63614301 0.49715550
0.68407440 0.63326251 0.37803476
0.49433705 0.70684268 0.35205375
0.44154082 0.59901144 0.35545480
0.54180212 0.61593886 0.29307629
0.37359264 0.42725440 0.43660054
0.22452578 0.40958170 0.42858086
0.71319794 0.45478940 0.58905532
0.70301090 0.55692780 0.64942317
0.68949261 0.45296682 0.70607062
0.54167093 0.49710431 0.75695806
0.45992811 0.52726418 0.67577860
0.54936852 0.60167142 0.70034479
0.61457397 0.45849553 0.31205409
0.67399605 0.35603563 0.31739172
0.55541408 0.35573829 0.30630160
0.54950370 0.26098672 0.44981172
0.60164067 0.30624949 0.54726313
0.66783411 0.26679465 0.45678109
0.32288956 0.58966115 0.49681557
0.20960420 0.55320540 0.49121692
0.26261905 0.57816412 0.59884295
0.29804586 0.43418321 0.66576152
0.36106527 0.36612685 0.58106690
0.24198477 0.35911792 0.59407852
0.39431293 0.46230082 0.38446981
position of ions in cartesian coordinates (Angst):
8.02653855 7.37130960 7.36793235
8.32747590 9.17880975 6.51689880
8.72012415 7.28884080 9.35048595
9.11764200 5.86259220 6.53092470
4.42117185 6.89350275 7.76495055
9.62443215 9.80257020 6.53529375
7.58008245 9.51285630 5.32605135
10.14766155 7.32032340 9.63795180
7.96631205 7.95637710 10.38473985
9.17973900 5.85321525 5.07761100
9.08491785 4.53429645 7.11395235
4.03909695 8.25242400 7.98900285
4.50872520 6.11633205 8.97743055
9.52970640 10.90098540 6.47524425
10.15165860 9.54214515 7.45733250
10.26111600 9.49893765 5.67052140
7.41505575 10.60264020 5.28080625
6.62311230 8.98517160 5.33182200
8.12703180 9.23908290 4.39614435
5.60388960 6.40881600 6.54900810
3.36788670 6.14372550 6.42871290
10.69796910 6.82184100 8.83582980
10.54516350 8.35391700 9.74134755
10.34238915 6.79450230 10.59105930
8.12506395 7.45656465 11.35437090
6.89892165 7.90896270 10.13667900
8.24052780 9.02507130 10.50517185
9.21860955 6.87743295 4.68081135
10.10994075 5.34053445 4.76087580
8.33121120 5.33607435 4.59452400
8.24255550 3.91480080 6.74717580
9.02461005 4.59374235 8.20894695
10.01751165 4.00191975 6.85171635
4.84334340 8.84491725 7.45223355
3.14406300 8.29808100 7.36825380
3.93928575 8.67246180 8.98264425
4.47068790 6.51274815 9.98642280
5.41597905 5.49190275 8.71600350
3.62977155 5.38676880 8.91117780
5.91469395 6.93451230 5.76704715
--------------------------------------------------------------------------------------------------------
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 240738. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5284. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 622. kBytes
wavefun : 23692. 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 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2765
Maximum index for augmentation-charges 2223 (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 : 180
total energy-change (2. order) : 0.6969469E+03 (-0.2679479E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10703.08814740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.87348243
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = -0.01897896
eigenvalues EBANDS = -732.95259603
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.94691669 eV
energy without entropy = 696.96589564 energy(sigma->0) = 696.95324301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6616927E+03 (-0.6283392E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10703.08814740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.87348243
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = 0.01226914
eigenvalues EBANDS = -1394.67656674
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.25419407 eV
energy without entropy = 35.24192494 energy(sigma->0) = 35.25010436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2416653E+03 (-0.2382502E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10703.08814740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.87348243
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1636.34122055
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.41113307 eV
energy without entropy = -206.42272888 energy(sigma->0) = -206.41499834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2136724E+02 (-0.2124942E+02)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10703.08814740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.87348243
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1657.70845777
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.77837028 eV
energy without entropy = -227.78996609 energy(sigma->0) = -227.78223555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7433717E+00 (-0.7424120E+00)
number of electron 98.0000033 magnetization
augmentation part 11.1468949 magnetization
Broyden mixing:
rms(total) = 0.26165E+01 rms(broyden)= 0.26141E+01
rms(prec ) = 0.31107E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10703.08814740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.87348243
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1658.45182943
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.52174194 eV
energy without entropy = -228.53333775 energy(sigma->0) = -228.52560721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2101900E+02 (-0.6296407E+01)
number of electron 98.0000042 magnetization
augmentation part 10.2441269 magnetization
Broyden mixing:
rms(total) = 0.14702E+01 rms(broyden)= 0.14677E+01
rms(prec ) = 0.16464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9466
0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10892.26437716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34836486
PAW double counting = 5137.39541941 -5184.41666469
entropy T*S EENTRO = 0.01191938
eigenvalues EBANDS = -1460.29027576
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.50273894 eV
energy without entropy = -207.51465832 energy(sigma->0) = -207.50671206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2143972E+01 (-0.2247412E+01)
number of electron 98.0000037 magnetization
augmentation part 10.4012567 magnetization
Broyden mixing:
rms(total) = 0.92829E+00 rms(broyden)= 0.92656E+00
rms(prec ) = 0.10681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
1.4909 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10939.97644499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21358141
PAW double counting = 6195.02269368 -6244.08746789
entropy T*S EENTRO = 0.02970080
eigenvalues EBANDS = -1411.27370452
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.35876649 eV
energy without entropy = -205.38846729 energy(sigma->0) = -205.36866675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1468899E+01 (-0.6006280E+00)
number of electron 98.0000041 magnetization
augmentation part 10.2697177 magnetization
Broyden mixing:
rms(total) = 0.49010E+00 rms(broyden)= 0.48907E+00
rms(prec ) = 0.54677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
2.2187 1.1298 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -10994.57585945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30491366
PAW double counting = 7122.09833808 -7172.89687922
entropy T*S EENTRO = 0.01226418
eigenvalues EBANDS = -1356.54552022
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.88986795 eV
energy without entropy = -203.90213213 energy(sigma->0) = -203.89395601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4630327E+00 (-0.8848602E-01)
number of electron 98.0000040 magnetization
augmentation part 10.2574183 magnetization
Broyden mixing:
rms(total) = 0.11555E+00 rms(broyden)= 0.11546E+00
rms(prec ) = 0.16291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.2469 1.3213 0.8757 0.5617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11036.54742255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60255265
PAW double counting = 7972.30037184 -8024.18779236
entropy T*S EENTRO = 0.01400192
eigenvalues EBANDS = -1315.32142181
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.42683528 eV
energy without entropy = -203.44083721 energy(sigma->0) = -203.43150259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5796133E-01 (-0.1607173E-01)
number of electron 98.0000040 magnetization
augmentation part 10.2645661 magnetization
Broyden mixing:
rms(total) = 0.57491E-01 rms(broyden)= 0.57325E-01
rms(prec ) = 0.10310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
2.1539 1.5754 0.5617 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11050.11228865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.95845508
PAW double counting = 8066.08135521 -8118.04307296
entropy T*S EENTRO = 0.01247058
eigenvalues EBANDS = -1301.97866824
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.36887395 eV
energy without entropy = -203.38134454 energy(sigma->0) = -203.37303082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2695046E-01 (-0.5771355E-02)
number of electron 98.0000040 magnetization
augmentation part 10.2565254 magnetization
Broyden mixing:
rms(total) = 0.44219E-01 rms(broyden)= 0.44132E-01
rms(prec ) = 0.78781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.0322 2.0322 0.5677 0.8198 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11062.11820907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13461921
PAW double counting = 8044.00976219 -8095.91265337
entropy T*S EENTRO = 0.01274003
eigenvalues EBANDS = -1290.18105750
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.34192350 eV
energy without entropy = -203.35466353 energy(sigma->0) = -203.34617017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1324851E-01 (-0.2001314E-02)
number of electron 98.0000040 magnetization
augmentation part 10.2620861 magnetization
Broyden mixing:
rms(total) = 0.27575E-01 rms(broyden)= 0.27500E-01
rms(prec ) = 0.56996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.2207 2.2207 1.1043 1.1043 0.8791 0.5645 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11071.45735016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.25081743
PAW double counting = 8026.89781459 -8078.74932447
entropy T*S EENTRO = 0.01238510
eigenvalues EBANDS = -1280.99589251
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.32867499 eV
energy without entropy = -203.34106009 energy(sigma->0) = -203.33280336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6276115E-02 (-0.1370381E-02)
number of electron 98.0000040 magnetization
augmentation part 10.2626135 magnetization
Broyden mixing:
rms(total) = 0.16984E-01 rms(broyden)= 0.16932E-01
rms(prec ) = 0.38647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.6092 2.6092 1.2038 0.9817 0.9817 1.0133 0.5657 0.5372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11080.81995680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39357631
PAW double counting = 8016.67507870 -8068.45469362
entropy T*S EENTRO = 0.01244147
eigenvalues EBANDS = -1271.84171996
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.32239887 eV
energy without entropy = -203.33484035 energy(sigma->0) = -203.32654603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6057371E-03 (-0.1072861E-02)
number of electron 98.0000040 magnetization
augmentation part 10.2596211 magnetization
Broyden mixing:
rms(total) = 0.13139E-01 rms(broyden)= 0.13106E-01
rms(prec ) = 0.24389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
3.3382 2.4978 1.4121 1.4121 0.9582 0.9582 0.9190 0.5711 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11091.12915278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52935111
PAW double counting = 8004.56165220 -8056.26612529
entropy T*S EENTRO = 0.01270317
eigenvalues EBANDS = -1261.74430805
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.32300461 eV
energy without entropy = -203.33570778 energy(sigma->0) = -203.32723900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1010083E-01 (-0.5211783E-03)
number of electron 98.0000040 magnetization
augmentation part 10.2620106 magnetization
Broyden mixing:
rms(total) = 0.10862E-01 rms(broyden)= 0.10834E-01
rms(prec ) = 0.16703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
4.3333 2.4894 1.9620 1.3506 0.9380 0.9380 0.9950 0.8174 0.5747 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11096.65068232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55588505
PAW double counting = 7994.89134989 -8046.54819967
entropy T*S EENTRO = 0.01260021
eigenvalues EBANDS = -1256.30693363
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.33310544 eV
energy without entropy = -203.34570565 energy(sigma->0) = -203.33730551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7262612E-02 (-0.1807550E-03)
number of electron 98.0000040 magnetization
augmentation part 10.2596908 magnetization
Broyden mixing:
rms(total) = 0.47978E-02 rms(broyden)= 0.47759E-02
rms(prec ) = 0.86824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
5.2416 2.6032 2.3203 1.3675 1.0836 1.0836 0.8922 0.8922 0.7911 0.5746
0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11099.38246584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.57038317
PAW double counting = 7994.39499093 -8046.02691400
entropy T*S EENTRO = 0.01276077
eigenvalues EBANDS = -1253.62199812
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.34036805 eV
energy without entropy = -203.35312883 energy(sigma->0) = -203.34462165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7557067E-02 (-0.9027415E-04)
number of electron 98.0000040 magnetization
augmentation part 10.2604432 magnetization
Broyden mixing:
rms(total) = 0.33525E-02 rms(broyden)= 0.33499E-02
rms(prec ) = 0.55964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
5.9555 2.9336 2.2801 1.8339 1.3142 0.9668 0.9668 0.9133 0.9133 0.8189
0.5741 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11100.37469820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55747177
PAW double counting = 7998.37548967 -8050.01520392
entropy T*S EENTRO = 0.01274938
eigenvalues EBANDS = -1252.61660884
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.34792512 eV
energy without entropy = -203.36067450 energy(sigma->0) = -203.35217491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4953677E-02 (-0.5690057E-04)
number of electron 98.0000040 magnetization
augmentation part 10.2604989 magnetization
Broyden mixing:
rms(total) = 0.20655E-02 rms(broyden)= 0.20602E-02
rms(prec ) = 0.33734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
6.5864 3.0987 2.1787 2.1787 1.2538 1.0271 1.0271 0.9313 0.9313 0.8462
0.8462 0.5741 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11100.87385299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54741668
PAW double counting = 7999.86780352 -8051.51261284
entropy T*S EENTRO = 0.01274640
eigenvalues EBANDS = -1252.10725458
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35287880 eV
energy without entropy = -203.36562520 energy(sigma->0) = -203.35712760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1736945E-02 (-0.1331414E-04)
number of electron 98.0000040 magnetization
augmentation part 10.2601741 magnetization
Broyden mixing:
rms(total) = 0.12179E-02 rms(broyden)= 0.12171E-02
rms(prec ) = 0.21864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
7.0311 3.2573 2.2338 2.2338 1.3559 1.3559 1.0261 1.0261 0.9371 0.9371
0.8600 0.8600 0.5740 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11100.93692249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54261443
PAW double counting = 7999.28480657 -8050.93130054
entropy T*S EENTRO = 0.01275073
eigenvalues EBANDS = -1252.03943946
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35461574 eV
energy without entropy = -203.36736647 energy(sigma->0) = -203.35886598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1604686E-02 (-0.1204922E-04)
number of electron 98.0000040 magnetization
augmentation part 10.2600150 magnetization
Broyden mixing:
rms(total) = 0.83883E-03 rms(broyden)= 0.83832E-03
rms(prec ) = 0.14061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
7.6120 4.0016 2.3556 2.3556 1.8366 1.1378 1.1378 1.0361 1.0361 0.5353
0.5741 0.9608 0.9608 0.8654 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11100.98873319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54074367
PAW double counting = 7999.89007625 -8051.54175746
entropy T*S EENTRO = 0.01276001
eigenvalues EBANDS = -1251.98218474
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35622043 eV
energy without entropy = -203.36898044 energy(sigma->0) = -203.36047377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8059070E-03 (-0.5263404E-05)
number of electron 98.0000040 magnetization
augmentation part 10.2602213 magnetization
Broyden mixing:
rms(total) = 0.49004E-03 rms(broyden)= 0.48809E-03
rms(prec ) = 0.81277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8797
7.8606 4.6794 2.5788 2.5788 1.6335 1.6335 1.0234 1.0234 1.1549 1.1549
0.5353 0.5741 0.9316 0.9316 0.9713 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11101.00501533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53904053
PAW double counting = 7999.69417249 -8051.34651325
entropy T*S EENTRO = 0.01274866
eigenvalues EBANDS = -1251.96433445
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35702634 eV
energy without entropy = -203.36977499 energy(sigma->0) = -203.36127589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3866510E-03 (-0.2059832E-05)
number of electron 98.0000040 magnetization
augmentation part 10.2601696 magnetization
Broyden mixing:
rms(total) = 0.26817E-03 rms(broyden)= 0.26788E-03
rms(prec ) = 0.43633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
7.9813 5.2426 2.8373 2.4885 2.0353 1.7502 1.2362 1.2362 1.0221 1.0221
1.1209 0.5741 0.5353 0.9250 0.9250 0.8627 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11101.01813912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53845922
PAW double counting = 7999.24341548 -8050.89417630
entropy T*S EENTRO = 0.01275478
eigenvalues EBANDS = -1251.95260207
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35741299 eV
energy without entropy = -203.37016776 energy(sigma->0) = -203.36166458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1344832E-03 (-0.6223569E-06)
number of electron 98.0000040 magnetization
augmentation part 10.2600833 magnetization
Broyden mixing:
rms(total) = 0.17927E-03 rms(broyden)= 0.17868E-03
rms(prec ) = 0.28386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9536
8.0698 5.7029 3.1058 2.5835 2.2620 1.6008 1.6008 1.1944 1.1944 1.1756
1.0207 1.0207 0.5353 0.5741 0.9270 0.9270 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11101.03009658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53877578
PAW double counting = 7999.35792757 -8051.00850662
entropy T*S EENTRO = 0.01275934
eigenvalues EBANDS = -1251.94128198
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35754747 eV
energy without entropy = -203.37030681 energy(sigma->0) = -203.36180058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6467140E-04 (-0.4143430E-06)
number of electron 98.0000040 magnetization
augmentation part 10.2601033 magnetization
Broyden mixing:
rms(total) = 0.11360E-03 rms(broyden)= 0.11336E-03
rms(prec ) = 0.16955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9918
8.1009 6.2739 3.6031 2.5379 2.3683 2.0485 1.5928 1.2608 1.2608 1.0191
1.0191 0.5353 0.5741 1.0972 0.9306 0.9306 0.9930 0.8616 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11101.03592128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53858658
PAW double counting = 7999.32588985 -8050.97632953
entropy T*S EENTRO = 0.01275797
eigenvalues EBANDS = -1251.93547075
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35761214 eV
energy without entropy = -203.37037011 energy(sigma->0) = -203.36186480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1979797E-04 (-0.1688598E-06)
number of electron 98.0000040 magnetization
augmentation part 10.2601218 magnetization
Broyden mixing:
rms(total) = 0.49140E-04 rms(broyden)= 0.48951E-04
rms(prec ) = 0.88359E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
8.1508 6.6143 3.9647 2.7846 2.3639 2.1723 1.4434 1.4434 1.3625 1.0236
1.0236 1.1504 1.1504 0.5353 0.5741 0.9277 0.9277 0.9446 0.8439 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11101.04949693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53861867
PAW double counting = 7999.34216926 -8050.99269271
entropy T*S EENTRO = 0.01275702
eigenvalues EBANDS = -1251.92186228
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35763194 eV
energy without entropy = -203.37038896 energy(sigma->0) = -203.36188428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8533020E-05 (-0.7910516E-07)
number of electron 98.0000040 magnetization
augmentation part 10.2601218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6955.87509743
-Hartree energ DENC = -11101.05500876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53859779
PAW double counting = 7999.34653626 -8050.99704660
entropy T*S EENTRO = 0.01275752
eigenvalues EBANDS = -1251.91635171
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.35764047 eV
energy without entropy = -203.37039799 energy(sigma->0) = -203.36189298
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9731 2 -72.5133 3 -72.6862 4 -72.8947 5 -73.3082
6 -58.5529 7 -58.0256 8 -58.6897 9 -58.6799 10 -58.5188
11 -58.6461 12 -58.5565 13 -58.9055 14 -41.1940 15 -41.5353
16 -41.0634 17 -40.8579 18 -40.6750 19 -40.7241 20 -41.5902
21 -40.4655 22 -41.5738 23 -41.2473 24 -41.4223 25 -41.4079
26 -41.6690 27 -41.2104 28 -41.3935 29 -41.3076 30 -41.0243
31 -41.2481 32 -41.5013 33 -41.3882 34 -40.9574 35 -41.6789
36 -41.8421 37 -42.1643 38 -41.4162 39 -41.4901 40 -77.8348
E-fermi : -3.8342 XC(G=0): -1.3250 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6025 2.00000
2 -25.5023 2.00000
3 -25.4811 2.00000
4 -25.3909 2.00000
5 -25.2859 2.00000
6 -22.1553 2.00000
7 -21.8804 2.00000
8 -21.5891 2.00000
9 -21.4812 2.00000
10 -21.0434 2.00000
11 -17.2483 2.00000
12 -17.0401 2.00000
13 -16.9798 2.00000
14 -16.7070 2.00000
15 -14.8638 2.00000
16 -14.3588 2.00000
17 -14.2350 2.00000
18 -14.1696 2.00000
19 -12.2298 2.00000
20 -11.1292 2.00000
21 -11.0277 2.00000
22 -10.9787 2.00000
23 -10.9363 2.00000
24 -10.5954 2.00000
25 -10.5147 2.00000
26 -10.4736 2.00000
27 -10.4494 2.00000
28 -10.3382 2.00000
29 -10.2706 2.00000
30 -10.1770 2.00000
31 -9.1261 2.00000
32 -9.0803 2.00000
33 -8.9937 2.00000
34 -8.9169 2.00000
35 -8.6738 2.00000
36 -8.5354 2.00000
37 -8.4478 2.00000
38 -8.4109 2.00000
39 -8.0071 2.00000
40 -7.8843 2.00000
41 -7.3890 2.00000
42 -7.2623 2.00000
43 -6.8470 2.00000
44 -5.9158 2.00000
45 -4.8318 2.00000
46 -4.5834 2.00000
47 -4.5081 2.00002
48 -4.4058 2.00040
49 -4.0030 2.00090
50 -3.3101 -0.00133
51 -2.8754 -0.00000
52 -0.3954 -0.00000
53 -0.0978 -0.00000
54 0.0362 -0.00000
55 0.2405 -0.00000
56 0.3488 -0.00000
57 0.4450 -0.00000
58 0.4583 -0.00000
59 0.5958 -0.00000
60 0.7199 -0.00000
61 0.7946 -0.00000
62 0.8676 -0.00000
63 0.9418 -0.00000
64 1.0202 -0.00000
65 1.0921 -0.00000
66 1.1214 -0.00000
67 1.2219 -0.00000
68 1.3302 -0.00000
69 1.3404 -0.00000
70 1.3702 -0.00000
71 1.3864 -0.00000
72 1.4561 -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
-25.068 0.020 0.026 0.003 -0.000 7.583 -0.011 -0.012
0.020 -24.964 -0.006 -0.013 0.004 -0.011 7.533 0.002
0.026 -0.006 -25.018 0.025 0.076 -0.012 0.002 7.559
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2922.68625 1608.18085 2425.00173 -100.78606 -279.44884 -1.51639
Hartree 4393.96249 3014.43527 3692.66076 -54.17928 -180.66922 -10.65597
E(xc) -386.25563 -385.69609 -384.95552 -0.08824 -0.27966 0.01030
Local -8399.11636 -5709.34490 -7178.21807 159.04224 445.96026 17.17691
n-local -117.89588 -112.10297 -112.18808 -0.79654 -1.79319 4.15084
augment 193.06228 192.44064 191.98507 -0.60834 0.67458 -0.22725
Kinetic 1375.21962 1379.59355 1345.05271 -6.23281 11.00821 -15.28952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2293581 -0.3857793 -8.5535297 -3.6490354 -4.5478618 -6.3510847
in kB -2.9571960 -0.1831369 -4.0605248 -1.7322672 -2.1589573 -3.0149819
external PRESSURE = -2.4002859 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
-----------------------------------------------------------------------------------------------
0.105E+03 0.117E+02 -.806E+02 -.105E+03 -.123E+02 0.763E+02 -.141E+01 0.251E+00 0.328E+01 -.752E-03 0.136E-04 -.174E-04
-.142E+02 -.253E+03 0.352E+02 0.604E+01 0.253E+03 -.232E+02 0.815E+01 -.302E+00 -.122E+02 0.896E-04 0.300E-03 -.204E-03
-.560E+02 0.653E+02 -.212E+03 0.501E+02 -.811E+02 0.207E+03 0.574E+01 0.155E+02 0.503E+01 0.879E-04 0.129E-03 0.498E-03
-.192E+03 0.160E+03 0.762E+02 0.203E+03 -.148E+03 -.680E+02 -.102E+02 -.120E+02 -.824E+01 -.466E-04 -.599E-03 -.226E-03
0.195E+03 0.807E+02 0.482E+02 -.177E+03 -.878E+02 -.722E+02 -.191E+02 0.622E+01 0.241E+02 0.121E-03 0.366E-03 0.947E-03
-.210E+03 -.203E+03 0.329E+02 0.213E+03 0.205E+03 -.333E+02 -.270E+01 -.178E+01 0.446E+00 -.658E-04 0.553E-04 -.545E-04
0.859E+02 -.177E+03 0.217E+03 -.891E+02 0.177E+03 -.220E+03 0.314E+01 -.293E+00 0.310E+01 -.369E-04 0.589E-04 0.296E-05
-.242E+03 0.787E+01 -.149E+03 0.245E+03 -.768E+01 0.150E+03 -.335E+01 -.346E-01 -.102E+01 -.131E-03 0.101E-04 0.100E-03
0.679E+02 -.901E+02 -.255E+03 -.692E+02 0.918E+02 0.257E+03 0.992E+00 -.156E+01 -.270E+01 0.122E-04 0.118E-04 -.144E-04
-.941E+02 0.936E+02 0.259E+03 0.937E+02 -.941E+02 -.263E+03 0.611E+00 0.368E+00 0.378E+01 -.326E-04 -.130E-03 0.409E-04
-.644E+02 0.278E+03 -.428E+02 0.642E+02 -.282E+03 0.440E+02 0.311E+00 0.334E+01 -.130E+01 -.717E-04 -.537E-04 -.451E-04
0.169E+03 -.174E+03 -.471E+02 -.170E+03 0.179E+03 0.467E+02 0.123E+01 -.345E+01 -.204E+01 0.114E-03 0.171E-04 0.224E-03
0.104E+03 0.134E+03 -.173E+03 -.103E+03 -.137E+03 0.175E+03 -.116E+01 -.847E+00 -.390E+01 0.568E-04 0.125E-03 0.918E-04
-.228E+02 -.951E+02 0.682E+01 0.223E+02 0.101E+03 -.701E+01 0.445E+00 -.543E+01 0.304E+00 -.187E-04 -.466E-04 0.484E-05
-.701E+02 -.312E+02 -.446E+02 0.731E+02 0.300E+02 0.495E+02 -.275E+01 0.128E+01 -.474E+01 -.379E-04 0.254E-04 -.290E-04
-.724E+02 -.167E+02 0.602E+02 0.754E+02 0.152E+02 -.641E+02 -.301E+01 0.139E+01 0.406E+01 -.432E-04 0.190E-04 0.211E-04
0.232E+02 -.917E+02 0.321E+02 -.241E+02 0.972E+02 -.323E+02 0.866E+00 -.535E+01 0.262E+00 -.152E-04 -.186E-04 0.197E-04
0.688E+02 -.183E+02 0.462E+02 -.741E+02 0.153E+02 -.464E+02 0.512E+01 0.292E+01 0.817E-02 -.195E-04 0.345E-05 0.175E-04
-.215E+02 -.146E+02 0.934E+02 0.240E+02 0.133E+02 -.979E+02 -.251E+01 0.129E+01 0.443E+01 -.972E-05 0.789E-05 0.328E-04
0.486E+02 0.718E+02 -.206E+02 -.516E+02 -.752E+02 0.261E+02 0.243E+01 0.390E+01 -.588E+01 0.462E-04 0.213E-04 0.122E-04
0.505E+02 0.275E+02 0.341E+02 -.494E+02 -.267E+02 -.325E+02 0.192E+00 0.231E+00 0.579E+00 0.486E-04 0.114E-04 0.101E-04
-.816E+02 0.316E+02 0.117E+02 0.847E+02 -.343E+02 -.159E+02 -.289E+01 0.261E+01 0.418E+01 -.423E-04 0.753E-05 0.475E-04
-.624E+02 -.620E+02 -.341E+02 0.644E+02 0.669E+02 0.346E+02 -.192E+01 -.491E+01 -.498E+00 -.449E-04 -.298E-04 0.748E-05
-.459E+02 0.348E+02 -.786E+02 0.469E+02 -.375E+02 0.833E+02 -.990E+00 0.259E+01 -.467E+01 -.391E-04 0.609E-05 -.388E-04
-.557E+00 0.197E+02 -.941E+02 0.130E+01 -.223E+02 0.990E+02 -.755E+00 0.248E+01 -.483E+01 -.998E-05 0.104E-04 -.678E-04
0.672E+02 -.142E+02 -.417E+02 -.728E+02 0.140E+02 0.407E+02 0.543E+01 0.229E+00 0.119E+01 0.205E-04 0.106E-04 0.402E-06
-.798E+01 -.808E+02 -.499E+02 0.926E+01 0.860E+02 0.506E+02 -.130E+01 -.515E+01 -.581E+00 -.248E-04 -.260E-04 -.164E-04
-.284E+02 -.354E+02 0.764E+02 0.286E+02 0.406E+02 -.785E+02 -.193E+00 -.517E+01 0.213E+01 -.106E-04 -.851E-05 0.661E-05
-.706E+02 0.432E+02 0.554E+02 0.751E+02 -.457E+02 -.569E+02 -.451E+01 0.246E+01 0.159E+01 -.271E-04 -.843E-05 0.121E-04
0.344E+02 0.524E+02 0.726E+02 -.388E+02 -.549E+02 -.750E+02 0.427E+01 0.250E+01 0.244E+01 0.387E-05 -.318E-05 0.347E-04
0.389E+02 0.838E+02 0.176E+02 -.431E+02 -.868E+02 -.193E+02 0.410E+01 0.304E+01 0.177E+01 0.212E-04 0.343E-04 0.220E-04
-.122E+02 0.553E+02 -.698E+02 0.119E+02 -.551E+02 0.754E+02 0.285E+00 -.246E+00 -.562E+01 -.197E-04 -.220E-04 -.201E-04
-.675E+02 0.707E+02 0.991E+01 0.721E+02 -.734E+02 -.112E+02 -.458E+01 0.263E+01 0.126E+01 -.679E-04 0.291E-04 0.965E-05
0.399E+01 -.677E+02 0.183E+02 -.103E+01 0.703E+02 -.206E+02 -.360E+01 -.252E+01 0.251E+01 -.280E-04 -.485E-05 0.475E-04
0.818E+02 -.273E+02 0.323E+02 -.868E+02 0.284E+02 -.354E+02 0.463E+01 0.124E-01 0.340E+01 0.825E-04 0.444E-04 0.685E-04
0.358E+02 -.502E+02 -.656E+02 -.367E+02 0.523E+02 0.715E+02 0.485E+00 -.246E+01 -.520E+01 0.298E-04 -.136E-04 -.546E-04
0.254E+02 -.234E+01 -.843E+02 -.255E+02 0.506E+01 0.899E+02 0.260E+00 -.187E+01 -.546E+01 0.156E-04 -.341E-04 -.115E-03
-.163E+02 0.682E+02 -.185E+02 0.199E+02 -.710E+02 0.183E+02 -.400E+01 0.276E+01 0.142E+01 -.616E-04 0.418E-04 0.487E-04
0.649E+02 0.603E+02 -.186E+02 -.677E+02 -.630E+02 0.187E+02 0.380E+01 0.308E+01 0.418E+00 0.104E-03 0.452E-04 0.478E-04
0.203E+03 0.620E+02 0.311E+03 -.199E+03 -.454E+02 -.341E+03 -.223E+01 -.164E+02 0.303E+02 0.107E-03 0.145E-04 0.195E-03
-----------------------------------------------------------------------------------------------
0.207E+02 0.870E+01 -.331E+02 0.227E-12 -.782E-13 -.568E-13 -.207E+02 -.869E+01 0.331E+02 -.696E-03 0.421E-03 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.02654 7.37131 7.36793 -0.936397 -0.382381 -1.027031
8.32748 9.17881 6.51690 -0.035363 0.213832 -0.269691
8.72012 7.28884 9.35049 -0.166157 -0.247045 -0.220366
9.11764 5.86259 6.53092 0.220226 -0.056872 -0.009933
4.42117 6.89350 7.76495 -1.036574 -0.953896 0.091780
9.62443 9.80257 6.53529 0.309577 -0.015307 0.013806
7.58008 9.51286 5.32605 -0.007396 0.048479 -0.242914
10.14766 7.32032 9.63795 -0.151267 0.155493 -0.361491
7.96631 7.95638 10.38474 -0.274074 0.210100 -0.225639
9.17974 5.85322 5.07761 0.117103 -0.074914 -0.087026
9.08492 4.53430 7.11395 0.060621 -0.074563 -0.036250
4.03910 8.25242 7.98900 0.485057 0.768885 -2.456518
4.50873 6.11633 8.97743 -0.820219 -3.279204 -1.895605
9.52971 10.90099 6.47524 -0.012231 0.109295 0.112584
10.15166 9.54215 7.45733 0.245628 0.079198 0.175645
10.26112 9.49894 5.67052 -0.033940 -0.022943 0.107122
7.41506 10.60264 5.28081 -0.093101 0.126580 0.041463
6.62311 8.98517 5.33182 -0.200719 -0.060830 -0.127014
8.12703 9.23908 4.39614 -0.052073 -0.033303 0.016894
5.60389 6.40882 6.54901 -0.551639 0.476733 -0.456598
3.36789 6.14373 6.42871 1.222742 1.024336 2.197453
10.69797 6.82184 8.83583 0.214462 -0.134782 -0.061778
10.54516 8.35392 9.74135 0.019932 -0.022886 0.027285
10.34239 6.79450 10.59106 0.015641 -0.054071 0.001352
8.12506 7.45656 11.35437 -0.011494 -0.051297 0.127579
6.89892 7.90896 10.13668 -0.187422 0.055355 0.194203
8.24053 9.02507 10.50517 -0.014612 0.049936 0.076871
9.21861 6.87743 4.68081 -0.029109 0.028908 0.024389
10.10994 5.34053 4.76088 -0.021036 0.006365 0.031171
8.33121 5.33607 4.59452 -0.085180 -0.010156 0.066027
8.24256 3.91480 6.74718 -0.022522 0.005407 -0.016991
9.02461 4.59374 8.20895 -0.010116 0.018052 0.050449
10.01751 4.00192 6.85172 0.032035 -0.054679 0.007381
4.84334 8.84492 7.45223 -0.645041 -0.006973 0.257789
3.14406 8.29808 7.36825 -0.380733 1.205051 0.284507
3.93929 8.67246 8.98264 -0.384495 -0.372508 0.696546
4.47069 6.51275 9.98642 0.191339 0.840623 0.182448
5.41598 5.49190 8.71600 -0.436324 0.015375 1.262901
3.62977 5.38677 8.91118 0.994062 0.391993 0.550814
5.91469 6.93451 5.76705 2.470812 0.078613 0.896386
-----------------------------------------------------------------------------------
total drift: -0.002941 0.005283 0.006233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.3576404717 eV
energy without entropy= -203.3703979938 energy(sigma->0) = -203.36189298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.237E+01 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1376494E-01 (-0.2678809E+02)
number of electron 97.9999968 magnetization
augmentation part 10.2836355 magnetization
free energy = -0.203371396881E+03 energy without entropy= -0.203405389164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6997094E+00 (-0.9416164E+00)
number of electron 97.9999966 magnetization
augmentation part 10.3304839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
0.7040
free energy = -0.204071106322E+03 energy without entropy= -0.204107556627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1092315E+00 (-0.1069849E+00)
number of electron 97.9999966 magnetization
augmentation part 10.2881756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
0.7934 0.7934
free energy = -0.203961874855E+03 energy without entropy= -0.203978208152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3699446E-01 (-0.1580497E-01)
number of electron 97.9999966 magnetization
augmentation part 10.2974522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
1.2075 1.2075 0.6378
free energy = -0.203924880392E+03 energy without entropy= -0.203966005566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1835962E-01 (-0.4966934E-01)
number of electron 97.9999966 magnetization
augmentation part 10.3040368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
1.6209 1.2159 0.5507 0.5507
free energy = -0.203943240014E+03 energy without entropy= -0.203976452007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3067804E-01 (-0.1064011E-01)
number of electron 97.9999966 magnetization
augmentation part 10.2985984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8770
1.7631 1.1697 0.5428 0.4548 0.4548
free energy = -0.203912561974E+03 energy without entropy= -0.203953206563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3523992E-02 (-0.1134187E-01)
number of electron 97.9999966 magnetization
augmentation part 10.2937001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
1.7995 1.2225 0.7554 0.6583 0.6583 0.2500
free energy = -0.203909037982E+03 energy without entropy= -0.203951472769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4464318E-03 (-0.7854732E-02)
number of electron 97.9999967 magnetization
augmentation part 10.2875436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9262
2.0727 1.3375 1.0177 0.6664 0.5669 0.5669 0.2553
free energy = -0.203909484414E+03 energy without entropy= -0.203954711383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3145238E-02 (-0.9361273E-03)
number of electron 97.9999966 magnetization
augmentation part 10.2917004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
2.2906 1.3732 0.9941 0.9941 0.5830 0.5830 0.5147 0.2586
free energy = -0.203906339176E+03 energy without entropy= -0.203947948378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8448433E-03 (-0.4945062E-03)
number of electron 97.9999966 magnetization
augmentation part 10.2928638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
2.4130 1.3029 1.3029 0.9541 0.9541 0.5587 0.5587 0.6089 0.2567
free energy = -0.203907184020E+03 energy without entropy= -0.203947817892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2760266E-03 (-0.5409411E-03)
number of electron 97.9999966 magnetization
augmentation part 10.2915620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
2.4514 1.7652 1.2781 1.1792 0.8777 0.8777 0.5624 0.5624 0.5852 0.2566
free energy = -0.203907460046E+03 energy without entropy= -0.203949844717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7567848E-03 (-0.1750107E-03)
number of electron 97.9999966 magnetization
augmentation part 10.2902419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.7465 2.1045 1.2935 0.9908 0.9908 0.5624 0.5624 0.8028 0.8028 0.5839
0.2566
free energy = -0.203908216831E+03 energy without entropy= -0.203951030182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5296204E-03 (-0.1423083E-03)
number of electron 97.9999966 magnetization
augmentation part 10.2918887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.8777 2.1892 1.2799 1.0941 1.0941 0.5623 0.5623 0.9695 0.8912 0.8912
0.5776 0.2566
free energy = -0.203908746451E+03 energy without entropy= -0.203950940894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5722238E-03 (-0.1700502E-04)
number of electron 97.9999966 magnetization
augmentation part 10.2914477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
3.3878 2.3929 1.4643 1.4643 0.5621 0.5621 1.0718 1.0718 0.7902 0.7902
0.8562 0.5807 0.2566
free energy = -0.203909318675E+03 energy without entropy= -0.203951689254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5618464E-03 (-0.1969414E-04)
number of electron 97.9999966 magnetization
augmentation part 10.2918364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
4.9640 2.6527 1.8094 1.5080 1.1288 1.1288 0.5622 0.5622 0.8522 0.8522
0.8548 0.8548 0.5771 0.2566
free energy = -0.203909880522E+03 energy without entropy= -0.203952137755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3851780E-03 (-0.2407637E-04)
number of electron 97.9999966 magnetization
augmentation part 10.2912815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
5.4113 2.5748 1.6578 1.6578 1.1602 1.1602 0.5622 0.5622 0.2566 0.8550
0.8550 0.9113 0.8350 0.5784 0.6651
free energy = -0.203910265700E+03 energy without entropy= -0.203952886569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8589999E-04 (-0.2368958E-05)
number of electron 97.9999966 magnetization
augmentation part 10.2914098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
5.6404 2.5782 1.7087 1.7087 1.0856 1.0856 1.0938 1.0938 0.5622 0.5622
0.2566 0.8216 0.8216 0.9379 0.5769 0.7512
free energy = -0.203910351600E+03 energy without entropy= -0.203952950651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1592256E-03 (-0.1082910E-05)
number of electron 97.9999966 magnetization
augmentation part 10.2913420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
6.3877 2.9339 2.3862 1.5139 1.5139 1.2344 1.2344 0.5622 0.5622 0.2566
1.1115 0.8312 0.8312 0.9193 0.9193 0.5768 0.6778
free energy = -0.203910510825E+03 energy without entropy= -0.203953122804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9673665E-04 (-0.7046730E-06)
number of electron 97.9999966 magnetization
augmentation part 10.2913615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
6.9365 2.9209 2.3815 1.8064 1.2110 1.2110 1.3255 1.1953 1.1953 0.5622
0.5622 0.2566 0.8357 0.8357 1.0322 0.8908 0.5769 0.7036
free energy = -0.203910607562E+03 energy without entropy= -0.203953199569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3283006E-04 (-0.2485327E-06)
number of electron 97.9999966 magnetization
augmentation part 10.2913869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
7.4626 2.7263 2.7263 2.5696 1.4831 1.4831 1.2571 1.2571 0.5622 0.5622
0.2566 1.0916 1.0916 0.8346 0.8346 0.9063 0.9063 0.5769 0.6987
free energy = -0.203910640392E+03 energy without entropy= -0.203953223735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2978693E-04 (-0.2112518E-06)
number of electron 97.9999966 magnetization
augmentation part 10.2914089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
7.7193 3.9617 2.6402 1.8633 1.8633 1.3240 1.3240 1.2586 1.2586 0.5622
0.5622 0.2566 0.8356 0.8356 1.0569 1.0569 0.9450 0.9450 0.5769 0.6955
free energy = -0.203910670179E+03 energy without entropy= -0.203953250840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7847602E-05 (-0.8180224E-07)
number of electron 97.9999966 magnetization
augmentation part 10.2914089 magnetization
free energy = -0.203910678027E+03 energy without entropy= -0.203953260741E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8201 2 -72.3782 3 -72.4521 4 -72.5999 5 -73.3799
6 -58.4703 7 -57.9892 8 -58.5333 9 -58.5281 10 -58.3733
11 -58.4785 12 -58.7746 13 -58.9548 14 -41.0614 15 -41.4124
16 -41.1180 17 -40.7735 18 -40.6107 19 -40.7789 20 -41.7959
21 -41.2606 22 -41.3407 23 -41.1017 24 -41.0704 25 -41.0463
26 -41.5942 27 -41.0881 28 -41.2669 29 -41.2400 30 -40.8661
31 -41.0810 32 -41.2925 33 -41.2363 34 -42.2238 35 -41.9985
36 -40.9540 37 -40.9532 38 -42.2317 39 -43.3526 40 -78.0363
E-fermi : -4.1143 XC(G=0): -1.3136 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4437 2.00000
2 -25.3236 2.00000
3 -25.3035 2.00000
4 -25.2436 2.00000
5 -25.1175 2.00000
6 -21.9832 2.00000
7 -21.6455 2.00000
8 -21.3491 2.00000
9 -21.3293 2.00000
10 -21.2073 2.00000
11 -17.6164 2.00000
12 -16.8314 2.00000
13 -16.7745 2.00000
14 -16.6426 2.00000
15 -14.6468 2.00000
16 -14.4415 2.00000
17 -14.1663 2.00000
18 -14.0356 2.00000
19 -12.0408 2.00000
20 -11.5534 2.00000
21 -10.8399 2.00000
22 -10.8033 2.00000
23 -10.7514 2.00000
24 -10.4070 2.00000
25 -10.3600 2.00000
26 -10.2969 2.00000
27 -10.2628 2.00000
28 -10.1838 2.00000
29 -10.1411 2.00000
30 -10.1170 2.00000
31 -10.0815 2.00000
32 -8.9164 2.00000
33 -8.8624 2.00000
34 -8.7407 2.00000
35 -8.6753 2.00000
36 -8.5459 2.00000
37 -8.3265 2.00000
38 -8.2543 2.00000
39 -8.2460 2.00000
40 -7.9022 2.00000
41 -7.2371 2.00000
42 -7.1276 2.00000
43 -7.0005 2.00000
44 -6.2336 2.00000
45 -5.0275 2.00000
46 -4.4811 2.02633
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65 1.1035 -0.00000
66 1.1197 -0.00000
67 1.2646 0.00000
68 1.3284 0.00000
69 1.3467 0.00000
70 1.3785 0.00000
71 1.4110 0.00000
72 1.4969 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3008.87640 1658.92413 2299.29791 -66.75746 -306.96149 5.21399
Hartree 4422.22380 3066.79670 3629.53596 -45.19756 -195.99060 -10.38154
E(xc) -386.37521 -385.99556 -385.45258 -0.01231 -0.30832 0.07744
Local -8503.22021 -5811.30854 -6997.93609 121.01206 485.98030 8.16282
n-local -121.47192 -113.27385 -113.59279 -1.59469 -1.14238 4.42401
augment 193.25550 192.56885 192.39270 -0.58220 0.56447 0.03984
Kinetic 1375.49186 1378.09152 1348.37264 -6.95561 10.56485 -16.68915
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.8880820 -2.0888957 -15.2743952 -0.0877675 -7.2931677 -9.1525880
in kB 0.4215896 -0.9916389 -7.2510488 -0.0416649 -3.4622068 -4.3449093
external PRESSURE = -2.6070327 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
-----------------------------------------------------------------------------------------------
0.100E+03 0.751E+01 -.972E+02 -.984E+02 -.838E+01 0.931E+02 -.265E+01 0.681E+00 0.326E+01 -.533E-03 -.462E-04 -.237E-02
-.205E+02 -.255E+03 0.287E+02 0.127E+02 0.255E+03 -.160E+02 0.797E+01 -.505E+00 -.126E+02 0.962E-04 0.123E-03 -.818E-04
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0.202E+03 0.677E+02 0.401E+02 -.186E+03 -.700E+02 -.565E+02 -.176E+02 0.182E+01 0.137E+02 0.260E-03 -.638E-04 -.561E-03
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0.691E+02 -.197E+02 0.467E+02 -.739E+02 0.170E+02 -.469E+02 0.497E+01 0.283E+01 -.192E-01 0.388E-04 -.312E-04 0.646E-04
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0.675E+02 -.138E+02 -.418E+02 -.735E+02 0.136E+02 0.408E+02 0.558E+01 0.286E+00 0.111E+01 -.168E-03 0.173E-04 -.232E-04
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-.714E+02 0.436E+02 0.556E+02 0.762E+02 -.462E+02 -.572E+02 -.463E+01 0.252E+01 0.159E+01 -.621E-05 0.900E-04 0.102E-03
0.343E+02 0.527E+02 0.729E+02 -.386E+02 -.552E+02 -.752E+02 0.427E+01 0.245E+01 0.235E+01 0.521E-04 0.850E-04 0.118E-03
0.388E+02 0.840E+02 0.173E+02 -.429E+02 -.870E+02 -.191E+02 0.410E+01 0.300E+01 0.176E+01 0.579E-04 0.107E-03 0.180E-04
-.124E+02 0.549E+02 -.700E+02 0.121E+02 -.546E+02 0.754E+02 0.296E+00 -.282E+00 -.555E+01 0.304E-04 -.190E-04 -.140E-03
-.678E+02 0.708E+02 0.965E+01 0.724E+02 -.735E+02 -.109E+02 -.461E+01 0.263E+01 0.126E+01 -.228E-04 0.109E-03 0.723E-05
-.718E+00 -.705E+02 0.167E+02 0.821E+01 0.761E+02 -.211E+02 -.524E+01 -.385E+01 0.284E+01 0.611E-04 -.177E-04 -.576E-04
0.840E+02 -.285E+02 0.274E+02 -.907E+02 0.298E+02 -.309E+02 0.558E+01 -.180E+00 0.289E+01 0.955E-05 -.250E-04 -.569E-04
0.356E+02 -.434E+02 -.621E+02 -.360E+02 0.438E+02 0.638E+02 0.488E+00 -.132E+01 -.385E+01 0.369E-04 -.191E-04 -.431E-04
0.235E+02 -.528E+01 -.761E+02 -.235E+02 0.580E+01 0.766E+02 -.174E-01 -.162E+01 -.322E+01 0.192E-04 -.856E-05 -.180E-05
-.242E+02 0.644E+02 -.245E+02 0.317E+02 -.688E+02 0.240E+02 -.587E+01 0.279E+01 0.770E+00 0.394E-04 -.677E-05 -.519E-04
0.736E+02 0.624E+02 -.253E+02 -.849E+02 -.710E+02 0.263E+02 0.673E+01 0.447E+01 -.426E+00 -.132E-04 -.282E-04 -.337E-04
0.216E+03 0.683E+02 0.315E+03 -.208E+03 -.525E+02 -.344E+03 -.572E+01 -.156E+02 0.302E+02 -.242E-06 -.240E-04 0.219E-03
-----------------------------------------------------------------------------------------------
0.244E+02 0.549E+01 -.323E+02 0.284E-13 0.924E-13 -.568E-13 -.244E+02 -.548E+01 0.323E+02 0.164E-02 0.660E-03 -.338E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.98136 7.35286 7.31839 -0.637744 -0.188804 -0.822885
8.32577 9.18913 6.50389 0.143901 -0.192555 0.111535
8.71211 7.27692 9.33985 -0.560856 -0.070382 -0.271342
9.12827 5.85985 6.53045 0.200795 0.014958 -0.050722
4.37116 6.84748 7.76938 -1.541372 -0.449930 -2.692570
9.63937 9.80183 6.53596 -0.291805 0.207769 0.230671
7.57973 9.51520 5.31433 -0.368801 0.244476 -0.004712
10.14036 7.32782 9.62051 -0.015563 -0.334563 0.091556
7.95309 7.96651 10.37385 0.357958 -0.400202 0.253946
9.18539 5.84960 5.07341 -0.176952 0.017131 0.064098
9.08784 4.53070 7.11220 -0.000986 0.016241 0.090947
4.06250 8.28952 7.87049 -2.127553 -2.410502 4.048106
4.46916 5.95813 8.88598 2.506124 5.864358 2.465921
9.52912 10.90626 6.48068 0.102190 -0.087688 0.090280
10.16351 9.54597 7.46581 0.111649 0.043279 0.035183
10.25948 9.49783 5.67569 0.205531 -0.079626 -0.123664
7.41056 10.60875 5.28281 -0.094207 0.027897 -0.087392
6.61343 8.98224 5.32569 0.125401 0.130115 -0.139994
8.12452 9.23748 4.39696 0.056352 -0.039909 -0.280928
5.57728 6.43181 6.52698 -0.377126 0.460113 -0.152301
3.42688 6.19314 6.53472 1.957496 1.499357 3.188282
10.70832 6.81534 8.83285 0.056328 -0.006589 -0.019148
10.54613 8.35281 9.74266 -0.013513 0.098303 -0.054048
10.34314 6.79189 10.59112 -0.132673 0.202024 -0.442687
8.12451 7.45409 11.36053 -0.107362 0.229079 -0.390984
6.88988 7.91163 10.14605 -0.400895 0.074639 0.066770
8.23982 9.02748 10.50888 -0.033535 0.115103 -0.012305
9.21721 6.87883 4.68199 0.005168 -0.047628 0.014446
10.10893 5.34084 4.76238 0.179688 -0.105093 -0.104952
8.32710 5.33558 4.59771 0.014120 0.004828 0.048738
8.24147 3.91506 6.74636 -0.009037 -0.018512 -0.018680
9.02412 4.59461 8.21138 0.012519 -0.001572 -0.084333
10.01906 3.99928 6.85207 0.072327 -0.118639 0.006378
4.81222 8.84458 7.46467 2.250694 1.742486 -1.574397
3.12570 8.35622 7.38198 -1.061270 1.100150 -0.567223
3.92074 8.65449 9.01625 0.175855 -0.922935 -2.150481
4.47992 6.55330 9.99522 0.028998 -1.101115 -2.652161
5.39493 5.49264 8.77693 1.636537 -1.616929 0.287202
3.67773 5.40568 8.93775 -4.581102 -4.089935 0.545654
6.03389 6.93830 5.81029 2.332717 0.190802 1.058196
-----------------------------------------------------------------------------------
total drift: 0.004448 0.008435 -0.007224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.9106780265 eV
energy without entropy= -203.9532607410 energy(sigma->0) = -203.92487226
d Force = 0.5414145E+00[-0.129E+01, 0.237E+01] d Energy = 0.5530376E+00-0.116E-01
d Force =-0.1126487E+02[-0.120E+02,-0.105E+02] d Ewald =-0.1122960E+02-0.353E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.871E+01 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.2682
eigenvalue spectrum of G is 0.2682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1266110E+01 (-0.5312442E+01)
number of electron 97.9999964 magnetization
augmentation part 10.2789924 magnetization
free energy = -0.205176780034E+03 energy without entropy= -0.205220332834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8491463E-01 (-0.1330765E+00)
number of electron 97.9999964 magnetization
augmentation part 10.2914103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
0.7381
free energy = -0.205261694660E+03 energy without entropy= -0.205306148014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8384844E-02 (-0.1970926E-01)
number of electron 97.9999964 magnetization
augmentation part 10.2738095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
0.6529 0.6529
free energy = -0.205253309816E+03 energy without entropy= -0.205301645743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1081819E-01 (-0.1920233E-01)
number of electron 97.9999964 magnetization
augmentation part 10.2890673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
1.4634 1.4634 0.2928
free energy = -0.205242491624E+03 energy without entropy= -0.205286962060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5969927E-02 (-0.4370778E-02)
number of electron 97.9999964 magnetization
augmentation part 10.2849354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
1.8228 1.3354 0.5268 0.2994
free energy = -0.205236521698E+03 energy without entropy= -0.205281244893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2370649E-03 (-0.3964299E-02)
number of electron 97.9999964 magnetization
augmentation part 10.2837961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9821
2.2514 1.0549 1.0549 0.2922 0.2572
free energy = -0.205236758762E+03 energy without entropy= -0.205282959801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7563702E-03 (-0.1047155E-02)
number of electron 97.9999964 magnetization
augmentation part 10.2822810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
2.2755 1.0803 1.0803 0.6376 0.3020 0.2608
free energy = -0.205236002392E+03 energy without entropy= -0.205281961922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1368207E-03 (-0.9551516E-04)
number of electron 97.9999964 magnetization
augmentation part 10.2827513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
2.3634 1.3450 1.3450 0.7495 0.7495 0.3003 0.2602
free energy = -0.205236139213E+03 energy without entropy= -0.205281766762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1298625E-03 (-0.1442277E-04)
number of electron 97.9999964 magnetization
augmentation part 10.2830973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.4752 1.6633 1.4166 0.8434 0.8434 0.7795 0.3005 0.2602
free energy = -0.205236269075E+03 energy without entropy= -0.205281980830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1065576E-03 (-0.3694835E-05)
number of electron 97.9999964 magnetization
augmentation part 10.2830849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.5347 1.7854 1.7854 1.2752 0.9258 0.7693 0.7693 0.3005 0.2602
free energy = -0.205236375633E+03 energy without entropy= -0.205282196645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1250520E-03 (-0.1554160E-05)
number of electron 97.9999964 magnetization
augmentation part 10.2829949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.6873 2.2791 1.5483 1.4378 0.9631 0.9631 0.7513 0.7513 0.3005 0.2602
free energy = -0.205236500685E+03 energy without entropy= -0.205282377828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1057774E-03 (-0.1082216E-05)
number of electron 97.9999964 magnetization
augmentation part 10.2830700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
3.0184 2.5194 1.6026 1.6026 1.1361 1.1361 0.9120 0.7538 0.7538 0.3005
0.2602
free energy = -0.205236606462E+03 energy without entropy= -0.205282518645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8778640E-04 (-0.1002916E-05)
number of electron 97.9999964 magnetization
augmentation part 10.2830115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
3.7488 2.5479 1.7302 1.7302 0.3005 0.2602 1.1894 1.1894 0.7618 0.7618
0.9157 0.9157
free energy = -0.205236694249E+03 energy without entropy= -0.205282652464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5361784E-04 (-0.7238925E-06)
number of electron 97.9999964 magnetization
augmentation part 10.2830497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
4.5356 2.6413 2.1694 1.4738 1.4738 0.3005 0.2602 1.2800 0.7675 0.7675
0.8765 0.8765 0.8585
free energy = -0.205236747867E+03 energy without entropy= -0.205282700967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3373942E-04 (-0.3338264E-06)
number of electron 97.9999964 magnetization
augmentation part 10.2830165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
6.0067 2.7112 2.2135 1.6004 1.6004 1.4179 0.3005 0.2602 0.9678 0.9678
0.7593 0.7593 0.8934 0.7680
free energy = -0.205236781606E+03 energy without entropy= -0.205282750165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1661750E-04 (-0.1413781E-06)
number of electron 97.9999964 magnetization
augmentation part 10.2830134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
6.6045 2.8015 2.1966 2.1966 1.4590 1.4590 0.3005 0.2602 1.0368 1.0368
0.7720 0.7720 0.8514 0.8514 0.7670
free energy = -0.205236798224E+03 energy without entropy= -0.205282766689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1221493E-04 (-0.8496409E-07)
number of electron 97.9999964 magnetization
augmentation part 10.2830254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
7.0334 3.1785 2.5963 2.0133 1.4332 1.4332 1.3961 0.2602 0.3005 1.0362
1.0362 0.9588 0.7702 0.7702 0.7902 0.7902
free energy = -0.205236810439E+03 energy without entropy= -0.205282772711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6746557E-05 (-0.4567711E-07)
number of electron 97.9999964 magnetization
augmentation part 10.2830254 magnetization
free energy = -0.205236817185E+03 energy without entropy= -0.205282777064E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.7958 2 -72.3811 3 -72.4408 4 -72.5219 5 -73.3624
6 -58.4661 7 -57.9945 8 -58.5178 9 -58.5226 10 -58.3333
11 -58.4324 12 -58.7254 13 -58.9646 14 -41.0932 15 -41.3894
16 -41.0314 17 -40.8115 18 -40.6565 19 -40.7274 20 -41.8041
21 -41.4114 22 -41.3234 23 -41.0592 24 -41.1475 25 -41.1470
26 -41.4948 27 -41.0381 28 -41.2376 29 -41.1445 30 -40.8362
31 -41.0248 32 -41.2706 33 -41.1686 34 -41.0998 35 -41.7406
36 -41.4345 37 -41.5435 38 -41.7665 39 -41.5945 40 -78.0807
E-fermi : -4.1082 XC(G=0): -1.3134 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4219 2.00000
2 -25.2986 2.00000
3 -25.2786 2.00000
4 -25.2234 2.00000
5 -25.0912 2.00000
6 -22.0248 2.00000
7 -21.6186 2.00000
8 -21.3522 2.00000
9 -21.2916 2.00000
10 -21.2047 2.00000
11 -17.2550 2.00000
12 -16.7909 2.00000
13 -16.7406 2.00000
14 -16.6288 2.00000
15 -14.6254 2.00000
16 -14.3524 2.00000
17 -14.1428 2.00000
18 -14.0303 2.00000
19 -12.0071 2.00000
20 -11.1136 2.00000
21 -10.9054 2.00000
22 -10.7904 2.00000
23 -10.7654 2.00000
24 -10.5602 2.00000
25 -10.3247 2.00000
26 -10.2720 2.00000
27 -10.2336 2.00000
28 -10.1173 2.00000
29 -10.0954 2.00000
30 -10.0555 2.00000
31 -9.4412 2.00000
32 -8.9133 2.00000
33 -8.8995 2.00000
34 -8.7383 2.00000
35 -8.7044 2.00000
36 -8.5507 2.00000
37 -8.2690 2.00000
38 -8.2149 2.00000
39 -8.1906 2.00000
40 -8.0258 2.00000
41 -7.4879 2.00000
42 -7.1658 2.00000
43 -6.9770 2.00000
44 -6.3077 2.00000
45 -5.0225 2.00000
46 -4.4368 2.04217
47 -4.2947 2.03328
48 -4.2799 2.00721
49 -4.2475 1.91735
50 -2.9202 -0.00000
51 -2.4248 -0.00000
52 -0.3566 -0.00000
53 0.0234 -0.00000
54 0.0956 -0.00000
55 0.2990 -0.00000
56 0.3716 -0.00000
57 0.4789 -0.00000
58 0.5502 -0.00000
59 0.6693 -0.00000
60 0.7578 -0.00000
61 0.8083 -0.00000
62 0.8907 -0.00000
63 0.9734 -0.00000
64 1.0384 -0.00000
65 1.1125 -0.00000
66 1.1319 -0.00000
67 1.2827 0.00000
68 1.3135 0.00000
69 1.3710 0.00000
70 1.3980 0.00000
71 1.4266 0.00000
72 1.5103 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
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0.026 -24.839 -0.002 -0.012 -0.002 -0.013 7.463 0.001
0.024 -0.002 -24.890 0.029 0.069 -0.011 0.001 7.488
0.008 -0.012 0.029 -24.954 0.041 -0.004 0.006 -0.014
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3007.97632 1646.73801 2319.29086 -80.73678 -284.89457 11.35072
Hartree 4435.33251 3061.92458 3632.45567 -50.02289 -189.93971 -11.39358
E(xc) -385.96087 -385.63037 -385.04623 -0.00359 -0.24927 0.09490
Local -8522.96903 -5795.11724 -7016.05794 135.72690 461.33332 3.99555
n-local -120.11523 -112.56042 -113.26321 -1.33685 -1.22915 4.24530
augment 193.41287 192.62495 192.43711 -0.51806 0.52184 0.09157
Kinetic 1372.86706 1376.28177 1343.61090 -7.04990 8.26708 -16.71626
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3485152 -3.6308564 -14.4649752 -3.9411658 -6.1904545 -8.3318114
in kB -3.4884813 -1.7236373 -6.8668016 -1.8709471 -2.9387277 -3.9552709
external PRESSURE = -4.0263067 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
-----------------------------------------------------------------------------------------------
0.974E+02 0.724E+01 -.101E+03 -.952E+02 -.843E+01 0.964E+02 -.286E+01 0.924E+00 0.346E+01 0.136E-02 -.341E-04 0.830E-03
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0.245E+02 -.503E+01 -.804E+02 -.245E+02 0.679E+01 0.832E+02 0.120E+00 -.187E+01 -.434E+01 0.180E-04 -.713E-05 0.842E-04
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0.661E+02 0.594E+02 -.226E+02 -.698E+02 -.628E+02 0.230E+02 0.428E+01 0.315E+01 -.556E-01 -.182E-04 -.435E-04 0.448E-04
0.220E+03 0.701E+02 0.316E+03 -.211E+03 -.547E+02 -.345E+03 -.630E+01 -.152E+02 0.302E+02 0.402E-03 -.193E-04 -.284E-03
-----------------------------------------------------------------------------------------------
0.272E+02 0.805E+01 -.287E+02 0.199E-12 -.711E-14 0.000E+00 -.272E+02 -.804E+01 0.287E+02 0.333E-02 -.541E-03 0.856E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.97311 7.35042 7.30774 -0.623155 -0.263955 -0.770016
8.32763 9.18663 6.50533 -0.010598 -0.106162 -0.046374
8.70485 7.27601 9.33634 -0.282441 -0.097106 -0.228028
9.13086 5.86004 6.52979 0.181774 0.041850 0.029079
4.35122 6.84166 7.73454 -1.535521 -0.645026 -1.787396
9.63559 9.80452 6.53894 -0.047239 -0.001935 0.067660
7.57495 9.51836 5.31427 -0.021302 0.124082 -0.060078
10.14016 7.32350 9.62170 -0.152875 -0.081872 -0.170783
7.95772 7.96133 10.37714 -0.112759 -0.072808 -0.090556
9.18310 5.84982 5.07424 0.024976 -0.071229 0.004743
9.08783 4.53091 7.11338 0.038639 -0.009448 -0.030731
4.03497 8.25833 7.92288 0.187243 0.110305 -0.123065
4.50158 6.03402 8.91789 -1.778473 -0.551950 0.837404
9.53044 10.90512 6.48184 0.061565 0.022273 0.089495
10.16495 9.54653 7.46626 0.083378 0.053070 0.024424
10.26214 9.49680 5.67409 0.076574 -0.006037 0.041944
7.40935 10.60911 5.28168 -0.108941 0.102104 -0.073403
6.61505 8.98392 5.32388 -0.005630 0.080620 -0.122993
8.12525 9.23696 4.39332 -0.037972 0.021949 -0.123498
5.57240 6.43777 6.52501 -0.281558 0.554509 -0.205717
3.45221 6.21254 6.57598 2.047544 1.638635 3.510846
10.70904 6.81525 8.83260 0.049381 -0.023351 -0.029632
10.54595 8.35408 9.74196 -0.076547 -0.029869 -0.066583
10.34143 6.79451 10.58540 -0.113350 0.079554 -0.244108
8.12312 7.45705 11.35547 -0.030545 0.066017 -0.129474
6.88469 7.91260 10.14691 -0.114080 0.080683 0.147891
8.23939 9.02897 10.50872 -0.033947 -0.007567 -0.017674
9.21727 6.87821 4.68217 0.000591 -0.029633 0.006824
10.11125 5.33948 4.76102 0.052479 -0.037652 -0.073308
8.32728 5.33565 4.59834 -0.028058 -0.018293 0.027607
8.24135 3.91482 6.74611 0.001084 -0.007909 -0.005128
9.02428 4.59459 8.21029 0.007649 0.006354 -0.018181
10.01999 3.99775 6.85215 0.028744 -0.094531 0.023006
4.84135 8.86713 7.44430 -0.364653 -0.145676 0.046191
3.11196 8.37045 7.37464 -0.508491 1.009629 -0.064665
3.92301 8.64255 8.98842 -0.062540 -0.830170 -0.816662
4.48029 6.53905 9.96091 0.138493 -0.114393 -1.617738
5.41611 5.47172 8.78065 0.490003 -0.644580 0.456165
3.61845 5.35276 8.94481 0.611633 -0.224303 0.408415
6.06408 6.94077 5.82398 2.248926 0.123823 1.194098
-----------------------------------------------------------------------------------
total drift: 0.001838 0.006697 0.005564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.2368171851 eV
energy without entropy= -205.2827770644 energy(sigma->0) = -205.25213714
d Force = 0.1393104E+01[ 0.451E+00, 0.233E+01] d Energy = 0.1326139E+01 0.670E-01
d Force =-0.6851505E+01[-0.784E+01,-0.586E+01] d Ewald =-0.6906805E+01 0.553E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.216E+01 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.9671
eigenvalue spectrum of G is 0.2706 13.6636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6832561E-01 (-0.1975466E-01)
number of electron 97.9999968 magnetization
augmentation part 10.2816988 magnetization
free energy = -0.205168484824E+03 energy without entropy= -0.205214556386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5155620E-03 (-0.6970056E-03)
number of electron 97.9999968 magnetization
augmentation part 10.2837950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3973
0.3973
free energy = -0.205169000386E+03 energy without entropy= -0.205214616296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1943376E-03 (-0.2250139E-03)
number of electron 97.9999968 magnetization
augmentation part 10.2819623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5380
0.8374 0.2385
free energy = -0.205168806049E+03 energy without entropy= -0.205214845544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6642616E-05 (-0.3198065E-04)
number of electron 97.9999968 magnetization
augmentation part 10.2824905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
1.8033 0.8939 0.2398
free energy = -0.205168812691E+03 energy without entropy= -0.205214679079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2669349E-04 (-0.1371071E-04)
number of electron 97.9999968 magnetization
augmentation part 10.2822844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8813
2.0324 0.9176 0.2389 0.3365
free energy = -0.205168839385E+03 energy without entropy= -0.205214609655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1207442E-04 (-0.1156821E-04)
number of electron 97.9999968 magnetization
augmentation part 10.2823668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
2.0495 1.0054 0.7183 0.2388 0.2601
free energy = -0.205168827311E+03 energy without entropy= -0.205214630480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3731077E-05 (-0.1062578E-05)
number of electron 97.9999968 magnetization
augmentation part 10.2823668 magnetization
free energy = -0.205168831042E+03 energy without entropy= -0.205214631808E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.7978 2 -72.3807 3 -72.4406 4 -72.5288 5 -73.3735
6 -58.4663 7 -57.9938 8 -58.5182 9 -58.5228 10 -58.3363
11 -58.4358 12 -58.7310 13 -58.9741 14 -41.0937 15 -41.3907
16 -41.0329 17 -40.8111 18 -40.6559 19 -40.7275 20 -41.8019
21 -41.3979 22 -41.3244 23 -41.0600 24 -41.1463 25 -41.1461
26 -41.4941 27 -41.0389 28 -41.2401 29 -41.1482 30 -40.8392
31 -41.0283 32 -41.2737 33 -41.1724 34 -41.0948 35 -41.7554
36 -41.4273 37 -41.5292 38 -41.8009 39 -41.5757 40 -78.0769
E-fermi : -4.1083 XC(G=0): -1.3119 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4236 2.00000
2 -25.3007 2.00000
3 -25.2808 2.00000
4 -25.2249 2.00000
5 -25.0934 2.00000
6 -22.0416 2.00000
7 -21.6221 2.00000
8 -21.3529 2.00000
9 -21.2944 2.00000
10 -21.2060 2.00000
11 -17.2654 2.00000
12 -16.7937 2.00000
13 -16.7425 2.00000
14 -16.6294 2.00000
15 -14.6271 2.00000
16 -14.3415 2.00000
17 -14.1441 2.00000
18 -14.0309 2.00000
19 -12.0088 2.00000
20 -11.1129 2.00000
21 -10.9163 2.00000
22 -10.7931 2.00000
23 -10.7691 2.00000
24 -10.5686 2.00000
25 -10.3269 2.00000
26 -10.2732 2.00000
27 -10.2358 2.00000
28 -10.1187 2.00000
29 -10.0969 2.00000
30 -10.0577 2.00000
31 -9.4407 2.00000
32 -8.9079 2.00000
33 -8.9006 2.00000
34 -8.7398 2.00000
35 -8.7042 2.00000
36 -8.5500 2.00000
37 -8.2711 2.00000
38 -8.2182 2.00000
39 -8.1967 2.00000
40 -8.0173 2.00000
41 -7.4661 2.00000
42 -7.1657 2.00000
43 -6.9795 2.00000
44 -6.3000 2.00000
45 -5.0188 2.00000
46 -4.4394 2.04104
47 -4.2952 2.03395
48 -4.2804 2.00791
49 -4.2475 1.91710
50 -2.9351 -0.00000
51 -2.4611 -0.00000
52 -0.3569 -0.00000
53 0.0210 -0.00000
54 0.0945 -0.00000
55 0.2971 -0.00000
56 0.3735 -0.00000
57 0.4805 -0.00000
58 0.5466 -0.00000
59 0.6688 -0.00000
60 0.7528 -0.00000
61 0.8079 -0.00000
62 0.8926 -0.00000
63 0.9708 -0.00000
64 1.0437 -0.00000
65 1.1183 -0.00000
66 1.1375 -0.00000
67 1.2803 0.00000
68 1.3250 0.00000
69 1.3755 0.00000
70 1.3946 0.00000
71 1.4235 0.00000
72 1.5152 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
-24.914 0.025 0.025 0.008 -0.001 7.499 -0.013 -0.011
0.025 -24.841 -0.002 -0.012 -0.002 -0.013 7.464 0.001
0.025 -0.002 -24.892 0.029 0.069 -0.011 0.001 7.488
0.008 -0.012 0.029 -24.955 0.041 -0.004 0.006 -0.014
-0.001 -0.002 0.069 0.041 -24.908 0.000 0.001 -0.033
7.499 -0.013 -0.011 -0.004 0.000 2.443 0.004 0.004
-0.013 7.464 0.001 0.006 0.001 0.004 2.457 0.000
-0.011 0.001 7.488 -0.014 -0.033 0.004 0.000 2.445
-0.004 0.006 -0.014 7.519 -0.020 0.001 -0.004 0.003
0.000 0.001 -0.033 -0.020 7.496 0.000 -0.000 0.015
-0.001 0.000 -0.000 -0.000 -0.004 0.001 -0.001 -0.003
0.003 -0.000 -0.001 -0.004 0.012 -0.003 0.001 0.005
-0.009 0.008 -0.001 0.000 -0.001 0.006 0.001 -0.000
0.000 0.001 0.010 -0.009 0.000 0.000 0.002 -0.004
0.001 0.000 0.006 0.008 -0.010 0.003 0.000 -0.005
-0.014 0.012 -0.001 0.000 -0.002 0.009 0.003 -0.001
0.000 0.002 0.017 -0.014 0.000 0.001 0.003 -0.007
0.001 0.000 0.009 0.013 -0.016 0.005 0.001 -0.008
total augmentation occupancy for first ion, spin component: 1
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-0.002 2.001 0.000 -0.001 0.001 -0.009 0.013 -0.000 -0.002 0.004 -0.001 -0.001 -0.183 0.001 0.012 0.112
0.000 0.000 2.000 -0.001 0.001 0.002 -0.000 0.009 0.003 0.005 -0.003 0.000 0.004 0.058 -0.019 -0.002
0.000 -0.001 -0.001 2.000 -0.001 0.002 -0.002 0.003 0.006 0.000 -0.007 0.002 0.014 0.113 -0.086 -0.007
0.000 0.001 0.001 -0.001 2.001 -0.000 0.004 0.005 0.000 0.011 -0.007 -0.010 -0.056 0.048 -0.004 0.034
0.011 -0.009 0.002 0.002 -0.000 0.072 -0.039 0.026 0.022 -0.001 -0.024 -0.006 0.337 0.038 -0.156 -0.105
-0.009 0.013 -0.000 -0.002 0.004 -0.039 0.093 -0.010 -0.005 0.020 0.004 -0.005 -0.378 0.033 0.015 0.117
0.002 -0.000 0.009 0.003 0.005 0.026 -0.010 0.082 0.038 0.034 -0.000 -0.001 -0.027 0.322 -0.029 0.011
0.002 -0.002 0.003 0.006 0.000 0.022 -0.005 0.038 0.053 0.032 -0.003 -0.002 0.055 0.251 -0.147 -0.016
-0.000 0.004 0.005 0.000 0.011 -0.001 0.020 0.034 0.032 0.082 -0.074 -0.007 -0.196 0.145 -0.066 0.068
-0.001 -0.001 -0.003 -0.007 -0.007 -0.024 0.004 -0.000 -0.003 -0.074 1.703 0.074 0.032 -0.115 0.334 -0.023
-0.004 -0.001 0.000 0.002 -0.010 -0.006 -0.005 -0.001 -0.002 -0.007 0.074 0.010 0.016 -0.012 0.070 -0.004
0.151 -0.183 0.004 0.014 -0.056 0.337 -0.378 -0.027 0.055 -0.196 0.032 0.016 4.016 -0.130 -0.411 -1.251
0.012 0.001 0.058 0.113 0.048 0.038 0.033 0.322 0.251 0.145 -0.115 -0.012 -0.130 3.165 0.029 0.057
-0.065 0.012 -0.019 -0.086 -0.004 -0.156 0.015 -0.029 -0.147 -0.066 0.334 0.070 -0.411 0.029 2.191 0.172
-0.090 0.112 -0.002 -0.007 0.034 -0.105 0.117 0.011 -0.016 0.068 -0.023 -0.004 -1.251 0.057 0.172 0.418
-0.007 0.002 -0.034 -0.068 -0.027 -0.017 -0.000 -0.099 -0.072 -0.044 0.060 0.006 0.056 -0.960 -0.014 -0.023
0.040 -0.007 0.012 0.059 0.002 0.049 -0.015 0.010 0.038 0.022 -0.177 -0.025 0.173 -0.015 -0.600 -0.065
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3006.14137 1646.24509 2320.79059 -81.74515 -285.68058 11.21985
Hartree 4434.10044 3060.96175 3633.57196 -50.14750 -189.89840 -11.23832
E(xc) -385.95209 -385.61515 -385.02948 -0.00645 -0.25278 0.09347
Local -8519.87119 -5793.62691 -7018.72278 136.68521 461.91718 4.01413
n-local -120.03880 -112.52137 -113.22430 -1.31873 -1.22699 4.24602
augment 193.40157 192.61776 192.42732 -0.51844 0.52377 0.08613
Kinetic 1372.79285 1376.23019 1343.66702 -6.98134 8.40443 -16.69436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3179806 -3.6007815 -14.4118123 -4.0323939 -6.2133648 -8.2730770
in kB -3.4739860 -1.7093602 -6.8415641 -1.9142549 -2.9496036 -3.9273885
external PRESSURE = -4.0083034 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
-----------------------------------------------------------------------------------------------
0.977E+02 0.728E+01 -.100E+03 -.955E+02 -.845E+01 0.959E+02 -.284E+01 0.907E+00 0.343E+01 0.893E-02 -.141E-02 -.114E-02
-.216E+02 -.256E+03 0.290E+02 0.138E+02 0.256E+03 -.167E+02 0.783E+01 -.204E+00 -.124E+02 0.170E-02 0.109E-02 -.663E-03
-.531E+02 0.643E+02 -.204E+03 0.467E+02 -.810E+02 0.199E+03 0.612E+01 0.166E+02 0.541E+01 0.103E-02 -.719E-03 -.120E-02
-.203E+03 0.160E+03 0.697E+02 0.215E+03 -.147E+03 -.610E+02 -.115E+02 -.122E+02 -.869E+01 0.140E-02 -.735E-03 0.106E-03
0.205E+03 0.781E+02 0.511E+02 -.189E+03 -.809E+02 -.685E+02 -.182E+02 0.218E+01 0.156E+02 0.587E-02 0.803E-03 0.254E-02
-.210E+03 -.201E+03 0.287E+02 0.213E+03 0.202E+03 -.289E+02 -.292E+01 -.163E+01 0.313E+00 -.184E-02 -.141E-02 -.574E-03
0.856E+02 -.181E+03 0.218E+03 -.886E+02 0.181E+03 -.221E+03 0.301E+01 -.292E+00 0.310E+01 0.311E-02 -.209E-03 0.218E-02
-.238E+03 0.551E+01 -.146E+03 0.241E+03 -.538E+01 0.147E+03 -.312E+01 -.215E+00 -.680E+00 -.595E-05 -.468E-03 -.112E-02
0.660E+02 -.907E+02 -.251E+03 -.670E+02 0.922E+02 0.253E+03 0.894E+00 -.166E+01 -.233E+01 0.454E-03 -.368E-03 -.558E-03
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0.162E+03 -.169E+03 -.409E+02 -.162E+03 0.173E+03 0.412E+02 0.558E+00 -.403E+01 -.345E+00 0.671E-03 -.404E-05 0.131E-02
0.102E+03 0.139E+03 -.167E+03 -.102E+03 -.141E+03 0.171E+03 -.189E+01 0.157E+01 -.260E+01 0.488E-02 0.780E-03 -.567E-03
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0.231E+02 -.920E+02 0.314E+02 -.241E+02 0.975E+02 -.316E+02 0.853E+00 -.535E+01 0.167E+00 0.484E-03 -.333E-03 0.259E-03
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-.293E+02 -.354E+02 0.768E+02 0.295E+02 0.406E+02 -.789E+02 -.174E+00 -.514E+01 0.208E+01 0.295E-03 -.194E-03 0.255E-03
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0.343E+02 0.530E+02 0.731E+02 -.386E+02 -.555E+02 -.754E+02 0.428E+01 0.247E+01 0.237E+01 0.587E-03 -.647E-04 0.322E-03
0.387E+02 0.840E+02 0.173E+02 -.428E+02 -.870E+02 -.191E+02 0.408E+01 0.299E+01 0.176E+01 0.386E-03 0.149E-03 0.950E-04
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-.677E+02 0.707E+02 0.964E+01 0.723E+02 -.735E+02 -.109E+02 -.458E+01 0.262E+01 0.126E+01 -.188E-03 0.159E-03 -.657E-04
0.351E+01 -.680E+02 0.162E+02 -.704E-01 0.706E+02 -.185E+02 -.384E+01 -.284E+01 0.234E+01 0.332E-03 0.900E-04 0.176E-03
0.816E+02 -.303E+02 0.292E+02 -.872E+02 0.317E+02 -.323E+02 0.506E+01 -.437E+00 0.307E+01 -.176E-03 0.321E-03 0.257E-03
0.354E+02 -.464E+02 -.643E+02 -.360E+02 0.474E+02 0.681E+02 0.473E+00 -.186E+01 -.459E+01 0.780E-04 -.826E-04 0.182E-03
0.246E+02 -.490E+01 -.803E+02 -.246E+02 0.661E+01 0.830E+02 0.134E+00 -.185E+01 -.431E+01 0.552E-03 0.309E-03 0.675E-04
-.201E+02 0.667E+02 -.234E+02 0.257E+02 -.704E+02 0.230E+02 -.497E+01 0.305E+01 0.844E+00 0.908E-03 -.134E-04 -.173E-03
0.660E+02 0.593E+02 -.226E+02 -.696E+02 -.625E+02 0.230E+02 0.424E+01 0.311E+01 -.569E-01 0.160E-03 -.398E-03 0.171E-03
0.219E+03 0.698E+02 0.316E+03 -.211E+03 -.544E+02 -.345E+03 -.624E+01 -.153E+02 0.302E+02 -.350E-02 -.306E-02 -.225E-02
-----------------------------------------------------------------------------------------------
0.272E+02 0.808E+01 -.290E+02 0.114E-12 0.213E-12 -.568E-13 -.272E+02 -.806E+01 0.290E+02 0.284E-01 -.759E-02 0.380E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.97404 7.35082 7.30889 -0.626312 -0.260040 -0.776971
8.32765 9.18679 6.50541 -0.011300 -0.110033 -0.043324
8.70526 7.27616 9.33668 -0.285233 -0.100205 -0.227865
9.13059 5.85998 6.52974 0.180297 0.044273 0.030266
4.35352 6.84264 7.73718 -1.516477 -0.596620 -1.826465
9.63565 9.80453 6.53885 -0.049743 -0.000595 0.070210
7.57497 9.51818 5.31436 -0.020917 0.125566 -0.059131
10.14040 7.32361 9.62196 -0.149354 -0.086374 -0.167475
7.95791 7.96143 10.37729 -0.115603 -0.076170 -0.088288
9.18305 5.84993 5.07424 0.023249 -0.071657 0.005712
9.08777 4.53092 7.11343 0.038227 -0.010354 -0.031921
4.03459 8.25806 7.92323 0.247365 0.142749 -0.076784
4.50443 6.03511 8.91670 -1.954288 -0.563906 0.967372
9.53035 10.90509 6.48171 0.062959 0.023703 0.089953
10.16483 9.54645 7.46623 0.085254 0.053934 0.024750
10.26203 9.49681 5.67402 0.078854 -0.007172 0.039904
7.40951 10.60895 5.28179 -0.110129 0.102370 -0.073723
6.61507 8.98380 5.32407 -0.006604 0.079316 -0.123162
8.12531 9.23692 4.39350 -0.037134 0.020202 -0.125559
5.57281 6.43693 6.52532 -0.286094 0.551999 -0.214721
3.44914 6.21008 6.57071 2.023752 1.614867 3.467158
10.70897 6.81529 8.83265 0.051017 -0.022919 -0.027419
10.54607 8.35414 9.74206 -0.073646 -0.027818 -0.065026
10.34160 6.79439 10.58575 -0.112338 0.082279 -0.248257
8.12316 7.45696 11.35565 -0.031244 0.068204 -0.131449
6.88485 7.91248 10.14669 -0.110741 0.081267 0.149854
8.23944 9.02899 10.50875 -0.033510 -0.004675 -0.015867
9.21727 6.87825 4.68216 0.000358 -0.028224 0.007202
10.11118 5.33954 4.76113 0.053376 -0.037907 -0.072959
8.32733 5.33568 4.59830 -0.028623 -0.018064 0.027585
8.24135 3.91483 6.74612 0.001207 -0.008419 -0.005066
9.02427 4.59458 8.21031 0.007676 0.006767 -0.017426
10.01995 3.99789 6.85212 0.029306 -0.094763 0.023106
4.84200 8.86742 7.44416 -0.391250 -0.161406 0.057800
3.11270 8.36894 7.37472 -0.534111 1.009502 -0.079476
3.92312 8.64379 8.98959 -0.065278 -0.837254 -0.842291
4.48008 6.53918 9.96329 0.151418 -0.138417 -1.664735
5.41542 5.47265 8.77996 0.574995 -0.697074 0.446473
3.61732 5.35293 8.94421 0.690626 -0.169516 0.405134
6.06071 6.94059 5.82219 2.249990 0.122585 1.192882
-----------------------------------------------------------------------------------
total drift: -0.003337 0.009042 0.001456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.1688310416 eV
energy without entropy= -205.2146318081 energy(sigma->0) = -205.18409796
d Force =-0.6797923E-01[-0.683E-01,-0.676E-01] d Energy =-0.6798614E-01 0.691E-05
d Force = 0.8281476E+00[ 0.824E+00, 0.832E+00] d Ewald = 0.8281392E+00 0.842E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.221E+01 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.6095
eigenvalue spectrum of G is 31.2732 0.2777 0.2777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1613291E+01 (-0.1291281E+02)
number of electron 98.0000049 magnetization
augmentation part 10.2058448 magnetization
free energy = -0.203555536810E+03 energy without entropy= -0.203604134937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4440701E+00 (-0.7504235E+00)
number of electron 98.0000048 magnetization
augmentation part 10.3258914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5204
0.5204
free energy = -0.203999606915E+03 energy without entropy= -0.204030855902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2671561E+00 (-0.7727398E-01)
number of electron 98.0000047 magnetization
augmentation part 10.2683863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
0.5991 0.5991
free energy = -0.203732450827E+03 energy without entropy= -0.203776105019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4992028E-02 (-0.1142026E-01)
number of electron 98.0000047 magnetization
augmentation part 10.2640371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
0.8632 0.8632 0.4997
free energy = -0.203737442855E+03 energy without entropy= -0.203778969824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4331826E-02 (-0.7851651E-02)
number of electron 98.0000047 magnetization
augmentation part 10.2490611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
1.1638 1.1638 0.5522 0.3291
free energy = -0.203741774681E+03 energy without entropy= -0.203785444056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5284365E-02 (-0.1413732E-01)
number of electron 98.0000047 magnetization
augmentation part 10.2644240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
1.7085 1.0115 0.5258 0.3784 0.2419
free energy = -0.203747059045E+03 energy without entropy= -0.203790377296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9261766E-02 (-0.7831051E-02)
number of electron 98.0000047 magnetization
augmentation part 10.2549098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8262
2.0255 0.9629 0.6899 0.6342 0.4377 0.2071
free energy = -0.203737797279E+03 energy without entropy= -0.203779865496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1910416E-02 (-0.5509639E-03)
number of electron 98.0000047 magnetization
augmentation part 10.2546405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
2.1412 1.0180 0.7756 0.7756 0.4839 0.4839 0.2090
free energy = -0.203739707695E+03 energy without entropy= -0.203779832988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5306920E-03 (-0.1134019E-03)
number of electron 98.0000047 magnetization
augmentation part 10.2548075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
2.3176 1.2945 1.2945 0.7096 0.7096 0.4760 0.4760 0.2085
free energy = -0.203740238387E+03 energy without entropy= -0.203780632757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6419152E-03 (-0.6558654E-04)
number of electron 98.0000047 magnetization
augmentation part 10.2557388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.4148 1.7950 0.9813 0.9813 0.7170 0.7170 0.4756 0.4756 0.2085
free energy = -0.203740880303E+03 energy without entropy= -0.203780875729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4073481E-03 (-0.2458888E-04)
number of electron 98.0000047 magnetization
augmentation part 10.2555063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.5760 1.6500 1.2185 1.2185 0.9678 0.7015 0.7015 0.4797 0.4797 0.2085
free energy = -0.203741287651E+03 energy without entropy= -0.203781071806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5333384E-03 (-0.1240410E-04)
number of electron 98.0000047 magnetization
augmentation part 10.2553727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.8880 2.2990 1.3188 1.3188 0.9420 0.9420 0.6957 0.6957 0.4788 0.4788
0.2085
free energy = -0.203741820989E+03 energy without entropy= -0.203781634823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4966835E-03 (-0.1015454E-04)
number of electron 98.0000047 magnetization
augmentation part 10.2554233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
3.7068 2.4340 1.4573 1.4573 1.0735 1.0735 0.9435 0.7042 0.7042 0.4790
0.4790 0.2085
free energy = -0.203742317673E+03 energy without entropy= -0.203782048869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3622712E-03 (-0.7535129E-05)
number of electron 98.0000047 magnetization
augmentation part 10.2554184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
4.8956 2.5267 1.7378 1.7378 1.0829 1.0829 0.8867 0.8867 0.6999 0.6999
0.4790 0.4790 0.2085
free energy = -0.203742679944E+03 energy without entropy= -0.203782376489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1252767E-03 (-0.1934490E-05)
number of electron 98.0000047 magnetization
augmentation part 10.2555166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
5.6450 2.6520 1.7235 1.7235 1.2621 1.2621 0.2085 0.9941 0.9941 0.4790
0.4790 0.6994 0.6994 0.8254
free energy = -0.203742805220E+03 energy without entropy= -0.203782447989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7088850E-04 (-0.7201570E-06)
number of electron 98.0000047 magnetization
augmentation part 10.2554460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
6.3690 2.7195 2.2796 1.7696 1.2865 1.2865 0.2085 0.4790 0.4790 0.6988
0.6988 1.0704 0.9570 0.9570 0.8829
free energy = -0.203742876109E+03 energy without entropy= -0.203782565818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4754916E-04 (-0.3580477E-06)
number of electron 98.0000047 magnetization
augmentation part 10.2554686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
7.1019 2.8734 2.4046 1.4823 1.4823 1.3141 1.3141 0.2085 0.4791 0.4791
1.0020 1.0020 1.0166 0.6994 0.6994 0.7796
free energy = -0.203742923658E+03 energy without entropy= -0.203782598336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2148200E-04 (-0.1310602E-06)
number of electron 98.0000047 magnetization
augmentation part 10.2554746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
7.7300 3.1967 2.4750 2.4046 1.2860 1.2860 1.4055 1.4055 0.2085 0.4791
0.4791 0.9800 0.9800 0.6990 0.6990 0.9576 0.8327
free energy = -0.203742945140E+03 energy without entropy= -0.203782623592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1996651E-04 (-0.1733200E-06)
number of electron 98.0000047 magnetization
augmentation part 10.2554628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
8.0582 4.1345 2.6657 2.0612 1.6103 1.2884 1.2884 0.2085 1.2220 1.2220
0.4791 0.4791 0.9777 0.9777 0.6991 0.6991 0.8439 0.8439
free energy = -0.203742965107E+03 energy without entropy= -0.203782654212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3516897E-05 (-0.4353288E-07)
number of electron 98.0000047 magnetization
augmentation part 10.2554628 magnetization
free energy = -0.203742968624E+03 energy without entropy= -0.203782656556E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8843 2 -72.4047 3 -72.4563 4 -72.7870 5 -73.5651
6 -58.5008 7 -58.0031 8 -58.5601 9 -58.5564 10 -58.4724
11 -58.5816 12 -58.8228 13 -59.1045 14 -41.1267 15 -41.4396
16 -41.0551 17 -40.8218 18 -40.6552 19 -40.7333 20 -41.6938
21 -40.7968 22 -41.3913 23 -41.0850 24 -41.1863 25 -41.1794
26 -41.5320 27 -41.0555 28 -41.3561 29 -41.2909 30 -40.9892
31 -41.1941 32 -41.4043 33 -41.3353 34 -41.2377 35 -41.7400
36 -41.5169 37 -41.6374 38 -41.5956 39 -41.8963 40 -78.0230
E-fermi : -4.1345 XC(G=0): -1.3216 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5062 2.00000
2 -25.3936 2.00000
3 -25.3755 2.00000
4 -25.3005 2.00000
5 -25.1875 2.00000
6 -22.2941 2.00000
7 -21.7378 2.00000
8 -21.3994 2.00000
9 -21.3471 2.00000
10 -21.1876 2.00000
11 -17.4160 2.00000
12 -16.9352 2.00000
13 -16.8080 2.00000
14 -16.6564 2.00000
15 -14.7184 2.00000
16 -14.2334 2.00000
17 -14.2062 2.00000
18 -14.0669 2.00000
19 -12.0943 2.00000
20 -11.1530 2.00000
21 -10.9523 2.00000
22 -10.8844 2.00000
23 -10.8585 2.00000
24 -10.6893 2.00000
25 -10.4409 2.00000
26 -10.3676 2.00000
27 -10.3097 2.00000
28 -10.1821 2.00000
29 -10.1417 2.00000
30 -10.1315 2.00000
31 -9.4719 2.00000
32 -8.9725 2.00000
33 -8.9125 2.00000
34 -8.8161 2.00000
35 -8.7080 2.00000
36 -8.5472 2.00000
37 -8.3830 2.00000
38 -8.3170 2.00000
39 -8.2687 2.00000
40 -7.9318 2.00000
41 -7.2527 2.00000
42 -7.0830 2.00000
43 -6.8147 2.00000
44 -6.1023 2.00000
45 -4.9938 2.00000
46 -4.5734 2.00812
47 -4.3346 2.05029
48 -4.3154 2.02435
49 -4.2739 1.91746
50 -3.5423 -0.00023
51 -2.9326 -0.00000
52 -0.3820 -0.00000
53 -0.0424 -0.00000
54 0.0453 -0.00000
55 0.2683 -0.00000
56 0.3465 -0.00000
57 0.4554 -0.00000
58 0.4895 -0.00000
59 0.6208 -0.00000
60 0.7316 -0.00000
61 0.7877 -0.00000
62 0.8652 -0.00000
63 0.9430 -0.00000
64 1.0183 -0.00000
65 1.0884 -0.00000
66 1.1215 -0.00000
67 1.2483 0.00000
68 1.3276 0.00000
69 1.3476 0.00000
70 1.3617 0.00000
71 1.3944 0.00000
72 1.4721 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
-24.992 0.021 0.025 0.004 -0.000 7.541 -0.011 -0.012
0.021 -24.899 -0.004 -0.012 0.002 -0.011 7.497 0.002
0.025 -0.004 -24.953 0.026 0.074 -0.012 0.002 7.522
0.004 -0.012 0.026 -25.025 0.036 -0.002 0.006 -0.012
-0.000 0.002 0.074 0.036 -24.987 0.000 -0.001 -0.035
7.541 -0.011 -0.012 -0.002 0.000 2.425 0.003 0.004
-0.011 7.497 0.002 0.006 -0.001 0.003 2.442 -0.000
-0.012 0.002 7.522 -0.012 -0.035 0.004 -0.000 2.431
-0.002 0.006 -0.012 7.557 -0.017 0.000 -0.004 0.003
0.000 -0.001 -0.035 -0.017 7.539 0.000 0.000 0.016
-0.001 -0.000 0.000 -0.000 -0.004 0.002 0.000 -0.004
0.003 0.000 -0.002 -0.003 0.013 -0.004 -0.000 0.007
-0.009 0.007 0.000 0.000 0.000 0.006 0.001 -0.000
0.000 -0.000 0.009 -0.009 0.000 0.000 0.001 -0.004
-0.001 0.000 0.005 0.007 -0.009 0.003 0.000 -0.005
-0.013 0.010 0.000 0.000 -0.000 0.010 0.003 -0.001
0.000 -0.000 0.015 -0.013 0.001 0.001 0.002 -0.006
-0.001 0.000 0.008 0.011 -0.015 0.004 0.001 -0.009
total augmentation occupancy for first ion, spin component: 1
2.002 -0.002 -0.000 0.000 0.000 0.011 -0.009 0.002 0.002 0.000 -0.001 -0.004 0.140 0.013 -0.053 -0.083
-0.002 2.001 0.000 -0.001 0.001 -0.009 0.014 -0.000 -0.002 0.004 -0.001 -0.001 -0.181 0.011 0.013 0.110
-0.000 0.000 2.001 -0.000 0.001 0.002 -0.000 0.009 0.004 0.005 -0.002 0.001 -0.001 0.070 -0.010 0.001
0.000 -0.001 -0.000 2.000 -0.001 0.002 -0.002 0.003 0.006 0.000 -0.006 0.002 0.015 0.116 -0.071 -0.008
0.000 0.001 0.001 -0.001 2.001 0.000 0.004 0.005 0.000 0.011 -0.007 -0.011 -0.062 0.055 -0.005 0.038
0.011 -0.009 0.002 0.002 0.000 0.068 -0.039 0.026 0.020 0.001 -0.023 -0.007 0.328 0.043 -0.144 -0.103
-0.009 0.014 -0.000 -0.002 0.004 -0.039 0.099 -0.012 -0.006 0.021 0.001 -0.005 -0.390 0.033 0.020 0.121
0.002 -0.000 0.009 0.003 0.005 0.026 -0.012 0.083 0.037 0.035 0.008 -0.000 -0.027 0.339 -0.014 0.011
0.002 -0.002 0.004 0.006 0.000 0.020 -0.006 0.037 0.049 0.029 -0.003 -0.002 0.059 0.275 -0.117 -0.018
0.000 0.004 0.005 0.000 0.011 0.001 0.021 0.035 0.029 0.076 -0.077 -0.008 -0.187 0.165 -0.042 0.065
-0.001 -0.001 -0.002 -0.006 -0.007 -0.023 0.001 0.008 -0.003 -0.077 1.714 0.072 0.048 -0.089 0.335 -0.029
-0.004 -0.001 0.001 0.002 -0.011 -0.007 -0.005 -0.000 -0.002 -0.008 0.072 0.010 0.015 -0.007 0.075 -0.004
0.140 -0.181 -0.001 0.015 -0.062 0.328 -0.390 -0.027 0.059 -0.187 0.048 0.015 4.027 -0.159 -0.431 -1.256
0.013 0.011 0.070 0.116 0.055 0.043 0.033 0.339 0.275 0.165 -0.089 -0.007 -0.159 3.267 -0.008 0.066
-0.053 0.013 -0.010 -0.071 -0.005 -0.144 0.020 -0.014 -0.117 -0.042 0.335 0.075 -0.431 -0.008 2.044 0.182
-0.083 0.110 0.001 -0.008 0.038 -0.103 0.121 0.011 -0.018 0.065 -0.029 -0.004 -1.256 0.066 0.182 0.420
-0.008 -0.004 -0.041 -0.069 -0.031 -0.019 0.000 -0.105 -0.080 -0.051 0.046 0.004 0.066 -0.991 0.001 -0.026
0.032 -0.007 0.006 0.049 0.003 0.045 -0.017 0.007 0.029 0.015 -0.182 -0.026 0.183 0.001 -0.545 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2944.34336 1629.01120 2363.62487 -92.80884 -290.48730 -3.51552
Hartree 4392.78530 3030.43212 3662.93197 -52.30112 -185.38013 -11.44772
E(xc) -385.68014 -385.17099 -384.56450 -0.06502 -0.30206 0.01948
Local -8416.63934 -5745.35529 -7091.71678 149.87924 460.40759 18.69850
n-local -117.42357 -111.64266 -112.04372 -0.98410 -1.61646 4.10515
augment 193.05894 192.46086 192.17950 -0.56511 0.60540 -0.03665
Kinetic 1369.45802 1375.62988 1344.86567 -6.24893 11.73373 -14.92712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9895761 -2.5270096 -12.6151253 -3.0938856 -5.0392328 -7.1038762
in kB -3.7928052 -1.1996200 -5.9886423 -1.4687269 -2.3922206 -3.3723465
external PRESSURE = -3.6603558 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
-----------------------------------------------------------------------------------------------
0.104E+03 0.989E+01 -.872E+02 -.102E+03 -.103E+02 0.835E+02 -.224E+01 0.192E+00 0.294E+01 -.802E-03 -.606E-03 -.785E-03
-.184E+02 -.254E+03 0.317E+02 0.104E+02 0.255E+03 -.193E+02 0.797E+01 -.606E+00 -.124E+02 -.273E-03 0.656E-04 -.158E-03
-.548E+02 0.654E+02 -.207E+03 0.485E+02 -.824E+02 0.202E+03 0.602E+01 0.167E+02 0.491E+01 -.124E-03 0.791E-04 0.781E-04
-.197E+03 0.160E+03 0.726E+02 0.207E+03 -.148E+03 -.640E+02 -.107E+02 -.122E+02 -.856E+01 -.246E-03 0.104E-03 -.874E-04
0.194E+03 0.746E+02 0.436E+02 -.177E+03 -.806E+02 -.661E+02 -.180E+02 0.516E+01 0.215E+02 0.113E-03 0.136E-03 -.724E-04
-.210E+03 -.201E+03 0.302E+02 0.213E+03 0.203E+03 -.305E+02 -.293E+01 -.170E+01 0.357E+00 -.547E-04 0.163E-03 -.104E-03
0.863E+02 -.178E+03 0.218E+03 -.894E+02 0.178E+03 -.221E+03 0.307E+01 -.262E+00 0.316E+01 -.125E-03 0.781E-04 -.373E-04
-.239E+03 0.611E+01 -.147E+03 0.242E+03 -.593E+01 0.148E+03 -.317E+01 -.225E+00 -.806E+00 0.146E-03 -.565E-04 0.757E-04
0.663E+02 -.907E+02 -.252E+03 -.673E+02 0.923E+02 0.254E+03 0.898E+00 -.167E+01 -.244E+01 -.195E-03 0.199E-04 0.974E-04
-.957E+02 0.939E+02 0.260E+03 0.952E+02 -.943E+02 -.264E+03 0.545E+00 0.378E+00 0.374E+01 -.218E-03 0.174E-04 0.197E-04
-.650E+02 0.278E+03 -.440E+02 0.648E+02 -.281E+03 0.453E+02 0.288E+00 0.332E+01 -.136E+01 -.177E-03 0.332E-05 -.446E-04
0.168E+03 -.174E+03 -.421E+02 -.169E+03 0.179E+03 0.424E+02 0.658E+00 -.388E+01 -.722E+00 -.119E-04 -.135E-03 -.440E-04
0.105E+03 0.142E+03 -.170E+03 -.105E+03 -.144E+03 0.173E+03 -.688E+00 0.124E+01 -.282E+01 -.834E-04 0.973E-04 -.246E-03
-.223E+02 -.949E+02 0.653E+01 0.219E+02 0.100E+03 -.672E+01 0.528E+00 -.540E+01 0.293E+00 -.195E-04 0.776E-04 -.339E-04
-.695E+02 -.308E+02 -.447E+02 0.723E+02 0.296E+02 0.494E+02 -.271E+01 0.127E+01 -.471E+01 0.620E-05 0.235E-04 0.128E-05
-.723E+02 -.163E+02 0.603E+02 0.754E+02 0.148E+02 -.644E+02 -.298E+01 0.145E+01 0.414E+01 -.852E-05 0.343E-04 -.359E-04
0.231E+02 -.920E+02 0.315E+02 -.240E+02 0.974E+02 -.318E+02 0.834E+00 -.536E+01 0.169E+00 -.125E-04 0.355E-04 -.617E-05
0.688E+02 -.190E+02 0.464E+02 -.738E+02 0.162E+02 -.465E+02 0.502E+01 0.289E+01 -.175E-01 -.415E-04 -.101E-04 0.693E-05
-.221E+02 -.145E+02 0.936E+02 0.246E+02 0.132E+02 -.982E+02 -.259E+01 0.134E+01 0.444E+01 -.204E-04 0.201E-04 -.986E-05
0.554E+02 0.706E+02 -.175E+02 -.587E+02 -.738E+02 0.225E+02 0.294E+01 0.378E+01 -.553E+01 0.390E-05 0.741E-04 -.372E-04
0.493E+02 0.266E+02 0.335E+02 -.482E+02 -.258E+02 -.319E+02 0.202E+00 0.214E+00 0.545E+00 0.714E-06 0.255E-04 0.440E-04
-.810E+02 0.315E+02 0.113E+02 0.840E+02 -.342E+02 -.153E+02 -.289E+01 0.263E+01 0.407E+01 0.110E-04 -.636E-05 0.882E-05
-.619E+02 -.615E+02 -.343E+02 0.638E+02 0.663E+02 0.348E+02 -.194E+01 -.487E+01 -.561E+00 0.229E-04 -.717E-05 0.112E-04
-.455E+02 0.344E+02 -.778E+02 0.464E+02 -.368E+02 0.820E+02 -.964E+00 0.251E+01 -.451E+01 0.207E-04 -.187E-04 0.336E-04
-.722E+00 0.196E+02 -.931E+02 0.143E+01 -.219E+02 0.977E+02 -.748E+00 0.243E+01 -.469E+01 -.212E-04 -.493E-05 -.122E-05
0.667E+02 -.140E+02 -.417E+02 -.722E+02 0.138E+02 0.408E+02 0.539E+01 0.262E+00 0.114E+01 -.368E-04 0.509E-05 -.284E-05
-.830E+01 -.802E+02 -.497E+02 0.957E+01 0.853E+02 0.503E+02 -.132E+01 -.511E+01 -.619E+00 -.423E-04 -.191E-04 -.212E-05
-.288E+02 -.354E+02 0.764E+02 0.290E+02 0.406E+02 -.785E+02 -.181E+00 -.516E+01 0.210E+01 -.500E-04 -.274E-05 0.112E-04
-.711E+02 0.434E+02 0.553E+02 0.757E+02 -.459E+02 -.569E+02 -.456E+01 0.249E+01 0.156E+01 -.616E-04 0.729E-06 0.525E-05
0.344E+02 0.527E+02 0.727E+02 -.387E+02 -.552E+02 -.751E+02 0.429E+01 0.249E+01 0.239E+01 -.348E-04 0.560E-05 0.137E-04
0.389E+02 0.838E+02 0.175E+02 -.430E+02 -.868E+02 -.193E+02 0.410E+01 0.301E+01 0.178E+01 -.483E-04 -.121E-05 -.161E-04
-.123E+02 0.549E+02 -.698E+02 0.120E+02 -.547E+02 0.754E+02 0.291E+00 -.279E+00 -.559E+01 -.357E-04 -.400E-05 0.415E-05
-.677E+02 0.706E+02 0.983E+01 0.723E+02 -.733E+02 -.111E+02 -.460E+01 0.262E+01 0.126E+01 -.292E-04 -.827E-05 -.806E-05
0.411E+01 -.681E+02 0.177E+02 -.872E+00 0.708E+02 -.201E+02 -.374E+01 -.275E+01 0.248E+01 -.312E-04 -.154E-04 0.266E-05
0.811E+02 -.273E+02 0.301E+02 -.856E+02 0.284E+02 -.327E+02 0.465E+01 -.119E+00 0.305E+01 0.408E-05 -.449E-05 0.214E-04
0.362E+02 -.475E+02 -.638E+02 -.369E+02 0.487E+02 0.677E+02 0.547E+00 -.197E+01 -.460E+01 -.283E-04 0.619E-05 -.129E-04
0.246E+02 -.333E+01 -.807E+02 -.245E+02 0.498E+01 0.836E+02 0.109E+00 -.176E+01 -.442E+01 -.324E-04 0.152E-04 -.235E-04
-.178E+02 0.667E+02 -.213E+02 0.215E+02 -.695E+02 0.211E+02 -.433E+01 0.267E+01 0.103E+01 -.306E-04 0.633E-05 -.306E-04
0.668E+02 0.597E+02 -.201E+02 -.706E+02 -.631E+02 0.202E+02 0.432E+01 0.325E+01 0.185E+00 -.284E-04 0.240E-05 -.163E-04
0.210E+03 0.658E+02 0.312E+03 -.204E+03 -.498E+02 -.341E+03 -.411E+01 -.160E+02 0.303E+02 -.700E-04 0.151E-04 0.211E-03
-----------------------------------------------------------------------------------------------
0.228E+02 0.706E+01 -.332E+02 0.000E+00 -.711E-14 -.568E-13 -.228E+02 -.705E+01 0.332E+02 -.266E-02 0.211E-03 -.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.99786 7.36356 7.33680 -0.631316 -0.194946 -0.766739
8.32800 9.18911 6.50901 -0.026775 -0.119116 -0.036405
8.71496 7.27866 9.34597 -0.289251 -0.182910 -0.219715
9.12252 5.85940 6.52900 0.139644 0.022432 0.028037
4.42513 6.89244 7.78968 -1.003140 -0.834330 -0.953173
9.63598 9.80559 6.53758 -0.031081 -0.018167 0.061270
7.57546 9.51404 5.31735 -0.019814 0.118613 -0.059330
10.14853 7.32437 9.63093 -0.163612 -0.045607 -0.185942
7.96189 7.96225 10.38262 -0.121214 -0.042757 -0.117305
9.18088 5.85277 5.07461 0.046847 -0.074903 0.002368
9.08594 4.53092 7.11431 0.040613 0.002227 -0.018691
4.05210 8.26507 7.95720 -0.294058 0.726078 -0.435362
4.49930 6.06220 8.94767 -0.252040 -0.974460 0.700850
9.52858 10.90469 6.47829 0.081515 0.059272 0.103261
10.16238 9.54469 7.46541 0.124611 0.083241 0.028564
10.26022 9.49639 5.67107 0.078385 -0.005899 0.058363
7.41340 10.60480 5.28460 -0.139903 0.116288 -0.077304
6.61504 8.97998 5.32896 -0.007434 0.067827 -0.135766
8.12741 9.23509 4.39728 -0.044522 -0.006711 -0.134169
5.58194 6.41301 6.52945 -0.352392 0.580419 -0.553389
3.35425 6.13177 6.40635 1.286304 1.001217 2.158639
10.70776 6.81647 8.83493 0.109003 -0.031981 0.004123
10.55068 8.35654 9.74554 -0.030358 -0.045491 -0.035473
10.34666 6.79266 10.59337 -0.072921 0.089501 -0.251991
8.12395 7.45559 11.35955 -0.042623 0.081601 -0.113672
6.89063 7.90947 10.14148 -0.101238 0.089622 0.184477
8.24103 9.03088 10.51034 -0.046697 -0.010688 0.017149
9.21714 6.88011 4.68208 -0.012933 -0.015634 0.020503
10.10968 5.34084 4.76423 0.041917 -0.030219 -0.055921
8.32827 5.33657 4.59720 -0.052826 -0.015491 0.026182
8.24135 3.91489 6.74634 -0.007088 -0.020257 -0.011442
9.02398 4.59451 8.21131 0.002387 0.013020 -0.027602
10.01912 4.00158 6.85120 0.036630 -0.094857 0.016326
4.84830 8.86885 7.44524 -0.502496 -0.055361 0.124544
3.12020 8.32795 7.36942 0.110106 0.965148 0.373947
3.92473 8.67402 9.00836 -0.102321 -0.724889 -0.717297
4.48048 6.53071 10.00487 0.147478 -0.116926 -1.461253
5.43815 5.47210 8.75647 -0.556867 -0.136525 0.840926
3.62197 5.38212 8.92623 0.447612 -0.195178 0.351378
5.96985 6.93507 5.77280 2.211867 -0.023201 1.267033
-----------------------------------------------------------------------------------
total drift: -0.010806 0.013180 0.005142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.7429686235 eV
energy without entropy= -203.7826565564 energy(sigma->0) = -203.75619793
d Force =-0.1431746E+01[-0.126E+01,-0.160E+01] d Energy =-0.1425862E+01-0.588E-02
d Force = 0.3635534E+02[ 0.353E+02, 0.374E+02] d Ewald = 0.3619757E+02 0.158E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.131E+01 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.1982
eigenvalue spectrum of G is 46.3349 1.8715 0.2931 0.2931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6337568E+00 (-0.5230253E+01)
number of electron 98.0000069 magnetization
augmentation part 10.2119031 magnetization
free energy = -0.203109208296E+03 energy without entropy= -0.203187026914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4308169E+00 (-0.5486177E+00)
number of electron 98.0000069 magnetization
augmentation part 10.3297172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
0.3694
free energy = -0.203540025224E+03 energy without entropy= -0.203582576698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4511197E+00 (-0.8969132E-01)
number of electron 98.0000068 magnetization
augmentation part 10.2565415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4737
0.4737 0.4737
free energy = -0.203088905489E+03 energy without entropy= -0.203149870941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1014281E-01 (-0.6926634E-02)
number of electron 98.0000068 magnetization
augmentation part 10.2474573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
0.6910 0.6910 0.4059
free energy = -0.203099048302E+03 energy without entropy= -0.203172259890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1370380E-02 (-0.9467531E-02)
number of electron 98.0000069 magnetization
augmentation part 10.2619182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
0.8684 0.8684 0.3741 0.2995
free energy = -0.203100418682E+03 energy without entropy= -0.203175675688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5026230E-02 (-0.4768303E-02)
number of electron 98.0000068 magnetization
augmentation part 10.2498258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
1.5365 0.8051 0.5923 0.4123 0.2963
free energy = -0.203095392453E+03 energy without entropy= -0.203171296043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2867319E-02 (-0.1847296E-02)
number of electron 98.0000069 magnetization
augmentation part 10.2484374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
1.9445 0.7117 0.7117 0.5730 0.4322 0.2629
free energy = -0.203098259772E+03 energy without entropy= -0.203172608939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7725940E-03 (-0.6827124E-03)
number of electron 98.0000069 magnetization
augmentation part 10.2499907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
2.2632 0.8935 0.8935 0.7276 0.4251 0.4251 0.2673
free energy = -0.203097487178E+03 energy without entropy= -0.203173264011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2504970E-03 (-0.3444257E-03)
number of electron 98.0000069 magnetization
augmentation part 10.2470159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
2.1960 1.0988 0.8214 0.8214 0.7138 0.2690 0.4033 0.4033
free energy = -0.203097737675E+03 energy without entropy= -0.203174126347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1961994E-03 (-0.7278180E-04)
number of electron 98.0000068 magnetization
augmentation part 10.2472987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
2.3950 1.1329 1.1329 0.7863 0.7863 0.6383 0.2689 0.4019 0.4019
free energy = -0.203097933874E+03 energy without entropy= -0.203173990312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2183492E-03 (-0.1133543E-04)
number of electron 98.0000068 magnetization
augmentation part 10.2478598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
2.5018 1.3640 1.3640 1.1220 0.7853 0.7853 0.6214 0.2689 0.4030 0.4030
free energy = -0.203098152223E+03 energy without entropy= -0.203174114600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3025807E-03 (-0.9094070E-05)
number of electron 98.0000069 magnetization
augmentation part 10.2477308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
2.6910 1.8611 1.2346 0.9793 0.9793 0.7843 0.7843 0.6169 0.2689 0.4033
0.4033
free energy = -0.203098454804E+03 energy without entropy= -0.203174438779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2069578E-03 (-0.5167545E-05)
number of electron 98.0000068 magnetization
augmentation part 10.2478324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
2.7026 1.8756 1.3112 1.0862 0.9549 0.9549 0.7857 0.7857 0.6110 0.2689
0.4034 0.4034
free energy = -0.203098661762E+03 energy without entropy= -0.203174635485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2065504E-03 (-0.2314987E-05)
number of electron 98.0000068 magnetization
augmentation part 10.2477690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
3.2659 2.0610 2.0161 0.7871 0.7871 1.0636 1.0636 0.9714 0.9714 0.6112
0.2689 0.4034 0.4034
free energy = -0.203098868312E+03 energy without entropy= -0.203174827003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2110681E-03 (-0.3375927E-05)
number of electron 98.0000068 magnetization
augmentation part 10.2478385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
5.0276 2.5992 1.6437 1.4240 1.1078 1.1078 0.7856 0.7856 0.9150 0.9150
0.6095 0.2689 0.4034 0.4034
free energy = -0.203099079380E+03 energy without entropy= -0.203175038531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6899300E-04 (-0.7193773E-06)
number of electron 98.0000068 magnetization
augmentation part 10.2477966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
6.1046 2.6695 1.9889 1.6603 1.2503 1.0361 1.0361 0.7856 0.7856 1.0193
0.2689 0.4034 0.4034 0.6088 0.8377
free energy = -0.203099148373E+03 energy without entropy= -0.203175100023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5057773E-04 (-0.4548350E-06)
number of electron 98.0000068 magnetization
augmentation part 10.2478168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
7.0024 2.9154 2.4592 1.5040 1.4488 0.7856 0.7856 1.1162 1.1162 1.0129
1.0129 0.2689 0.4034 0.4034 0.6087 0.7956
free energy = -0.203099198951E+03 energy without entropy= -0.203175159599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1905940E-04 (-0.1201142E-06)
number of electron 98.0000068 magnetization
augmentation part 10.2478183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
7.7419 3.1881 2.5378 1.6859 1.6859 1.3816 0.7855 0.7855 0.2689 0.4034
0.4034 1.0438 1.0438 0.9935 0.9935 0.6088 0.8313
free energy = -0.203099218010E+03 energy without entropy= -0.203175181903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9426926E-05 (-0.6610560E-07)
number of electron 98.0000068 magnetization
augmentation part 10.2478183 magnetization
free energy = -0.203099227437E+03 energy without entropy= -0.203175188131E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9054 2 -72.4156 3 -72.4681 4 -72.8700 5 -73.6126
6 -58.5193 7 -58.0201 8 -58.5756 9 -58.5779 10 -58.5143
11 -58.6293 12 -58.8285 13 -59.1100 14 -41.1231 15 -41.4506
16 -41.0441 17 -40.8304 18 -40.6647 19 -40.7211 20 -41.8165
21 -40.4602 22 -41.4097 23 -41.0904 24 -41.2296 25 -41.2137
26 -41.5742 27 -41.0626 28 -41.3842 29 -41.3367 30 -41.0230
31 -41.2374 32 -41.4529 33 -41.3811 34 -41.4695 35 -42.0427
36 -41.7788 37 -41.9942 38 -42.0458 39 -41.9841 40 -77.9833
E-fermi : -4.1517 XC(G=0): -1.3257 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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31 -9.6056 2.00000
32 -8.9996 2.00000
33 -8.9404 2.00000
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37 -8.5300 2.00000
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46 -4.5933 2.00772
47 -4.3668 2.06256
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52 -0.3870 -0.00000
53 -0.0576 -0.00000
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55 0.2582 -0.00000
56 0.3404 -0.00000
57 0.4474 -0.00000
58 0.4745 -0.00000
59 0.6125 -0.00000
60 0.7167 -0.00000
61 0.7890 -0.00000
62 0.8534 -0.00000
63 0.9361 -0.00000
64 1.0103 -0.00000
65 1.0788 -0.00000
66 1.1211 -0.00000
67 1.2272 0.00000
68 1.3254 0.00000
69 1.3354 0.00000
70 1.3604 0.00000
71 1.3855 0.00000
72 1.4576 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2914.72934 1618.86609 2385.53879 -100.77796 -293.93266 -12.16610
Hartree 4366.57066 3020.89498 3677.80101 -55.62331 -185.09895 -12.91127
E(xc) -385.77763 -385.21982 -384.60269 -0.09444 -0.33010 -0.02217
Local -8358.32230 -5727.21590 -7128.30394 161.07010 463.33768 28.10701
n-local -116.49741 -111.43694 -112.48195 -0.72741 -1.95810 3.97012
augment 192.89235 192.40706 192.16626 -0.60486 0.67585 -0.03603
Kinetic 1367.54623 1376.38042 1348.37551 -6.08292 13.41214 -13.54085
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7509007 -3.2162478 -9.3991463 -2.8407939 -3.8941266 -6.5992803
in kB -3.2047823 -1.5268146 -4.4619553 -1.3485794 -1.8486167 -3.1328051
external PRESSURE = -3.0645174 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
-----------------------------------------------------------------------------------------------
0.105E+03 0.105E+02 -.824E+02 -.103E+03 -.107E+02 0.789E+02 -.201E+01 -.142E+00 0.274E+01 0.715E-03 0.978E-03 0.251E-03
-.178E+02 -.255E+03 0.335E+02 0.979E+01 0.256E+03 -.213E+02 0.796E+01 -.727E+00 -.123E+02 -.377E-04 0.313E-03 0.124E-03
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0.188E+03 0.673E+02 0.334E+02 -.173E+03 -.740E+02 -.583E+02 -.166E+02 0.639E+01 0.244E+02 -.642E-04 0.305E-03 0.417E-03
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0.865E+02 -.177E+03 0.218E+03 -.896E+02 0.177E+03 -.221E+03 0.307E+01 -.302E+00 0.316E+01 0.262E-03 0.123E-03 0.211E-03
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0.108E+03 0.142E+03 -.169E+03 -.108E+03 -.143E+03 0.172E+03 -.129E+01 0.142E+01 -.334E+01 -.197E-04 0.774E-04 0.330E-04
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0.231E+02 -.919E+02 0.316E+02 -.240E+02 0.973E+02 -.319E+02 0.834E+00 -.536E+01 0.175E+00 0.502E-04 -.771E-05 0.285E-04
0.687E+02 -.186E+02 0.462E+02 -.737E+02 0.157E+02 -.464E+02 0.502E+01 0.289E+01 -.983E-02 0.697E-04 0.743E-04 0.105E-04
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0.553E+02 0.721E+02 -.194E+02 -.588E+02 -.760E+02 0.253E+02 0.294E+01 0.406E+01 -.597E+01 -.152E-04 -.651E-04 0.122E-03
0.445E+02 0.238E+02 0.292E+02 -.437E+02 -.232E+02 -.281E+02 0.692E-01 0.105E+00 0.317E+00 -.335E-04 0.666E-05 0.201E-04
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-.457E+02 0.345E+02 -.779E+02 0.466E+02 -.370E+02 0.822E+02 -.979E+00 0.254E+01 -.455E+01 0.301E-05 -.407E-05 0.135E-04
-.741E+00 0.195E+02 -.933E+02 0.145E+01 -.219E+02 0.980E+02 -.745E+00 0.244E+01 -.471E+01 0.331E-04 -.179E-04 -.237E-04
0.666E+02 -.140E+02 -.418E+02 -.721E+02 0.139E+02 0.408E+02 0.540E+01 0.264E+00 0.115E+01 0.280E-04 0.110E-05 -.267E-04
-.832E+01 -.802E+02 -.497E+02 0.958E+01 0.852E+02 0.504E+02 -.131E+01 -.509E+01 -.623E+00 0.149E-04 -.221E-04 -.407E-04
-.287E+02 -.354E+02 0.763E+02 0.288E+02 0.405E+02 -.783E+02 -.179E+00 -.516E+01 0.209E+01 -.235E-04 0.261E-04 0.302E-04
-.710E+02 0.434E+02 0.552E+02 0.756E+02 -.459E+02 -.568E+02 -.457E+01 0.249E+01 0.156E+01 -.632E-04 0.206E-04 0.193E-04
0.344E+02 0.525E+02 0.726E+02 -.387E+02 -.550E+02 -.749E+02 0.428E+01 0.249E+01 0.239E+01 0.158E-04 0.107E-04 0.674E-05
0.389E+02 0.837E+02 0.175E+02 -.430E+02 -.867E+02 -.193E+02 0.409E+01 0.301E+01 0.178E+01 0.154E-04 0.159E-04 0.114E-05
-.123E+02 0.549E+02 -.697E+02 0.120E+02 -.546E+02 0.753E+02 0.290E+00 -.280E+00 -.561E+01 -.185E-05 0.291E-04 -.128E-04
-.676E+02 0.704E+02 0.992E+01 0.722E+02 -.731E+02 -.112E+02 -.459E+01 0.261E+01 0.127E+01 -.515E-04 0.260E-04 0.100E-04
0.369E+01 -.675E+02 0.193E+02 -.206E+00 0.703E+02 -.219E+02 -.389E+01 -.267E+01 0.266E+01 0.225E-04 0.489E-04 0.131E-04
0.821E+02 -.246E+02 0.315E+02 -.875E+02 0.254E+02 -.349E+02 0.489E+01 0.152E+00 0.337E+01 -.183E-04 0.257E-04 0.201E-04
0.367E+02 -.474E+02 -.649E+02 -.375E+02 0.491E+02 0.697E+02 0.577E+00 -.200E+01 -.500E+01 -.269E-05 0.226E-04 0.107E-04
0.260E+02 -.391E+01 -.823E+02 -.260E+02 0.610E+01 0.868E+02 0.283E+00 -.206E+01 -.491E+01 -.634E-05 0.303E-04 0.149E-04
-.184E+02 0.686E+02 -.191E+02 0.233E+02 -.723E+02 0.185E+02 -.466E+01 0.300E+01 0.141E+01 0.371E-04 -.177E-04 0.571E-05
0.676E+02 0.584E+02 -.174E+02 -.711E+02 -.614E+02 0.173E+02 0.424E+01 0.301E+01 0.470E+00 -.466E-04 -.215E-04 0.830E-05
0.209E+03 0.646E+02 0.311E+03 -.202E+03 -.478E+02 -.341E+03 -.392E+01 -.165E+02 0.308E+02 0.199E-03 0.290E-03 -.361E-04
-----------------------------------------------------------------------------------------------
0.205E+02 0.625E+01 -.356E+02 -.853E-13 0.711E-13 0.568E-13 -.206E+02 -.625E+01 0.356E+02 0.572E-03 0.266E-02 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.00484 7.37282 7.34454 -0.652335 -0.320018 -0.735791
8.32748 9.18791 6.51208 -0.001853 0.009933 -0.125139
8.71652 7.27442 9.34959 -0.220787 -0.160081 -0.165707
9.11719 5.85889 6.52885 0.131984 0.049960 0.040569
4.48245 6.91555 7.83563 -1.059805 -0.270212 -0.431002
9.63554 9.80607 6.53799 0.019010 0.000679 0.039419
7.57497 9.51305 5.31886 0.017794 0.074776 -0.091116
10.15225 7.32447 9.63495 -0.187584 0.012653 -0.268361
7.96317 7.96222 10.38469 -0.078597 0.003657 -0.144680
9.18019 5.85367 5.07505 0.008371 -0.064723 -0.017231
9.08517 4.53128 7.11515 0.027443 -0.024399 -0.063681
4.04675 8.30173 7.97770 0.762604 -0.653764 -0.257555
4.53096 6.06278 8.99478 -1.377562 -0.324304 -0.458106
9.52947 10.90655 6.47791 0.075393 0.016679 0.106851
10.16420 9.54580 7.46545 0.116580 0.089855 0.016115
10.26067 9.49573 5.66983 0.037995 0.009143 0.104640
7.41290 10.60395 5.28526 -0.136249 0.104384 -0.072761
6.61497 8.97772 5.32995 -0.010866 0.065158 -0.139712
8.12830 9.23235 4.39708 -0.084380 0.011241 -0.068293
5.58003 6.40491 6.51106 -0.589675 0.197671 -0.127652
3.27573 6.06511 6.26753 0.886559 0.686181 1.460382
10.71080 6.81663 8.83810 0.110509 -0.028403 0.010137
10.55562 8.35754 9.74881 -0.056958 -0.076995 -0.041635
10.35071 6.79367 10.59393 -0.061097 0.050769 -0.174150
8.12322 7.45694 11.36047 -0.033737 0.060411 -0.067957
6.89361 7.90901 10.14186 -0.145403 0.090854 0.177551
8.24109 9.03256 10.51319 -0.050107 -0.052381 0.000098
9.21637 6.88183 4.68286 -0.014071 -0.036970 0.031856
10.10921 5.34142 4.76621 0.043326 -0.029707 -0.051095
8.32730 5.33714 4.59679 -0.027851 -0.002979 0.030991
8.24095 3.91412 6.74609 0.014225 -0.012821 0.001227
9.02364 4.59492 8.21126 -0.000166 0.016467 -0.003332
10.01950 4.00274 6.85054 0.014336 -0.073935 0.020967
4.84205 8.87372 7.44904 -0.410843 0.187670 0.065662
3.14452 8.31152 7.38368 -0.541788 0.896645 -0.024397
3.92308 8.68751 9.00893 -0.217197 -0.283576 -0.133171
4.48468 6.51798 10.01061 0.240897 0.129657 -0.396303
5.42245 5.47900 8.76401 0.284896 -0.696235 0.820694
3.62652 5.40085 8.91644 0.703532 0.018786 0.402418
5.93662 6.92561 5.75838 2.463455 0.328275 0.729251
-----------------------------------------------------------------------------------
total drift: -0.013165 0.006078 -0.000188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.0992274371 eV
energy without entropy= -203.1751881312 energy(sigma->0) = -203.12454767
d Force =-0.6537453E+00[-0.650E+00,-0.657E+00] d Energy =-0.6437412E+00-0.100E-01
d Force = 0.1788039E+02[ 0.175E+02, 0.183E+02] d Ewald = 0.1784523E+02 0.352E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.984E+00 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 23.0988
eigenvalue spectrum of G is112.8762 1.4716 0.5996 0.2734 0.2734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9811490E-01 (-0.7219513E+01)
number of electron 97.9999993 magnetization
augmentation part 10.1697360 magnetization
free energy = -0.203001103112E+03 energy without entropy= -0.202895878465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1362940E+01 (-0.3177065E+01)
number of electron 97.9999992 magnetization
augmentation part 10.2693628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4158
0.4158
free energy = -0.204364042896E+03 energy without entropy= -0.204368182960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1334481E+01 (-0.1758553E+01)
number of electron 97.9999993 magnetization
augmentation part 10.3192591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4582
0.4582 0.4582
free energy = -0.203029561667E+03 energy without entropy= -0.203075916548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4633268E-01 (-0.1305006E+00)
number of electron 97.9999990 magnetization
augmentation part 10.2470408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3970
0.4494 0.4494 0.2921
free energy = -0.202983228983E+03 energy without entropy= -0.203031773907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4681725E-01 (-0.6821812E-01)
number of electron 97.9999992 magnetization
augmentation part 10.2913521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
0.7766 0.7766 0.4561 0.1753
free energy = -0.202936411729E+03 energy without entropy= -0.202984796205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3702682E-01 (-0.1749450E-01)
number of electron 97.9999991 magnetization
augmentation part 10.2694579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
1.1670 1.1670 0.5394 0.5394 0.1729
free energy = -0.202899384911E+03 energy without entropy= -0.202939295239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1798568E-01 (-0.5672130E-02)
number of electron 97.9999991 magnetization
augmentation part 10.2495271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
1.2548 1.2548 0.5743 0.5743 0.1735 0.4001
free energy = -0.202881399231E+03 energy without entropy= -0.202902704715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4221107E-02 (-0.2394692E-02)
number of electron 97.9999992 magnetization
augmentation part 10.2525211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
1.5389 1.5389 0.7930 0.7930 0.1733 0.4760 0.4760
free energy = -0.202877178125E+03 energy without entropy= -0.202906188843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5341401E-02 (-0.8479133E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2524456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
1.6487 1.6487 0.8096 0.8096 0.1733 0.5069 0.5069 0.3595
free energy = -0.202871836724E+03 energy without entropy= -0.202918826432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1988267E-02 (-0.2377626E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2529886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
1.5521 1.5521 0.7760 0.9569 0.9569 0.1733 0.5516 0.5516 0.4382
free energy = -0.202869848456E+03 energy without entropy= -0.202925257484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3697134E-02 (-0.1750018E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2504038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
2.7617 1.9985 1.2978 1.2978 0.7678 0.7678 0.1733 0.5247 0.4843 0.4843
free energy = -0.202873545590E+03 energy without entropy= -0.202911446933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1108002E-01 (-0.6327776E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2509589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
3.1798 2.0255 1.2744 1.2744 0.7606 0.7606 0.5241 0.4656 0.4656 0.1733
0.2198
free energy = -0.202884625615E+03 energy without entropy= -0.202902823497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1445801E-02 (-0.3361913E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2509438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9269
3.1807 2.0256 1.2743 1.2743 0.7611 0.7611 0.5251 0.4670 0.4670 0.1733
0.2122 0.0013
free energy = -0.202886071416E+03 energy without entropy= -0.202904238969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2722563E-03 (-0.8306812E-05)
number of electron 97.9999992 magnetization
augmentation part 10.2508881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
3.2712 2.0613 1.2666 1.2666 0.7644 0.7644 0.5407 0.4773 0.4773 0.1733
0.2327 0.2327 0.0382
free energy = -0.202886343672E+03 energy without entropy= -0.202904471029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4695814E-03 (-0.1850884E-05)
number of electron 97.9999992 magnetization
augmentation part 10.2509148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
2.1559 2.1559 2.1036 1.2473 1.2473 0.9752 0.7571 0.7571 0.1733 0.7899
0.6431 0.4800 0.4800 0.0461
free energy = -0.202886813253E+03 energy without entropy= -0.202904762992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1896349E-01 (-0.3731329E-02)
number of electron 97.9999992 magnetization
augmentation part 10.2478962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
1.9705 1.9705 2.1048 1.2305 1.2305 0.9986 0.7488 0.7488 0.8177 0.1733
0.6354 0.4803 0.4803 0.1765 0.0461
free energy = -0.202867849764E+03 energy without entropy= -0.202926292732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4385496E-03 (-0.9154029E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2475352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
1.9873 1.9873 2.1202 1.2379 1.2379 0.9618 0.7431 0.7431 0.8306 0.6366
0.4802 0.4802 0.1733 0.1223 0.1223 0.0461
free energy = -0.202868288313E+03 energy without entropy= -0.202924374348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9245915E-04 (-0.2593354E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2475285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
1.9885 1.9885 2.1200 1.2378 1.2378 0.9614 0.7431 0.7431 0.8312 0.6366
0.4802 0.4802 0.1733 0.1369 0.1369 0.0461 0.0165
free energy = -0.202868195854E+03 energy without entropy= -0.202923757371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2369629E-03 (-0.1599459E-05)
number of electron 97.9999992 magnetization
augmentation part 10.2474923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
2.0534 1.9521 1.9521 2.1832 1.3375 1.3375 0.8683 0.8683 0.8027 0.8027
0.6284 0.1733 0.4220 0.4220 0.4814 0.4814 0.3920 0.0461
free energy = -0.202867958891E+03 energy without entropy= -0.202924334249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4870479E-02 (-0.1656088E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2479562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
3.0309 1.9290 1.9290 2.1711 1.3387 1.3387 0.8287 0.8287 0.8358 0.8358
0.6349 0.1733 0.4811 0.4811 0.4753 0.4753 0.3000 0.3000 0.0461
free energy = -0.202863088412E+03 energy without entropy= -0.202923099841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4348203E-02 (-0.3958191E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2492499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
3.5906 2.0465 2.0465 2.2265 1.3770 1.3770 0.8281 0.8281 0.8040 0.8040
0.5410 0.5410 0.6455 0.1733 0.4797 0.4797 0.3898 0.3898 0.2546 0.0461
free energy = -0.202867436616E+03 energy without entropy= -0.202919161435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2932896E-02 (-0.4678863E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2511415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
3.7241 2.1436 2.1436 2.2104 1.3582 1.3582 0.7496 0.7496 0.7935 0.7935
0.7945 0.7945 0.6669 0.1733 0.4783 0.4783 0.4935 0.4307 0.4307 0.2511
0.0461
free energy = -0.202870369511E+03 energy without entropy= -0.202915684119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4446495E-03 (-0.5007200E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2512953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
4.5082 2.3553 2.3553 2.2827 1.1796 1.1796 1.2506 1.2506 0.8844 0.7741
0.7741 0.6794 0.6794 0.1733 0.4784 0.4784 0.5145 0.5145 0.4645 0.4645
0.2504 0.0461
free energy = -0.202869924862E+03 energy without entropy= -0.202917590800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5578808E-02 (-0.3245242E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2521926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
5.0519 2.2078 2.2078 2.1843 1.9489 1.4903 1.4903 1.0658 1.0658 0.8552
0.8552 0.1733 0.6336 0.6218 0.6218 0.4795 0.4795 0.5434 0.5434 0.4821
0.4821 0.2498 0.0461
free energy = -0.202875503670E+03 energy without entropy= -0.202908362694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1409197E-01 (-0.2209484E-02)
number of electron 97.9999992 magnetization
augmentation part 10.2540809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
4.9822 2.2457 2.2457 2.3678 1.6777 1.4559 1.4559 1.1011 1.1011 0.8609
0.8609 0.1733 0.6307 0.6065 0.6065 0.5841 0.5841 0.4794 0.4794 0.4731
0.4731 0.2649 0.2502 0.0461
free energy = -0.202889595642E+03 energy without entropy= -0.202907137116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9054463E-03 (-0.3321851E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2543892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
4.9781 2.2434 2.2434 2.3684 1.6664 1.4566 1.4566 1.1034 1.1034 0.8617
0.8617 0.6305 0.6046 0.6046 0.5838 0.5838 0.4794 0.4794 0.1733 0.4730
0.4730 0.2502 0.2379 0.0461 0.0320
free energy = -0.202888690195E+03 energy without entropy= -0.202907295510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 27) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.5123101E-03 (-0.1470290E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2544991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
5.0019 2.2450 2.2450 2.3622 1.6818 1.4670 1.4670 1.0939 1.0939 0.8596
0.8596 0.6314 0.6094 0.6094 0.5836 0.5836 0.4794 0.4794 0.4723 0.4723
0.1733 0.3099 0.3099 0.2501 0.0461 0.1543
free energy = -0.202888177885E+03 energy without entropy= -0.202907437108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7701428E-03 (-0.4433043E-05)
number of electron 97.9999992 magnetization
augmentation part 10.2545141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
4.9943 2.2476 2.2476 2.3663 1.6661 1.4656 1.4656 1.0926 1.0926 0.8616
0.8616 0.6319 0.6097 0.6097 0.5831 0.5831 0.4794 0.4794 0.4720 0.4720
0.3989 0.1733 0.2765 0.2765 0.2497 0.0461 0.2176
free energy = -0.202888948028E+03 energy without entropy= -0.202907645307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5555312E-03 (-0.6282365E-05)
number of electron 97.9999992 magnetization
augmentation part 10.2545601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
5.0321 2.3138 2.3138 2.3700 1.4494 1.4494 1.5899 1.0288 1.0288 1.1103
1.1103 0.8662 0.8662 0.6335 0.5997 0.5997 0.5928 0.5928 0.1733 0.4793
0.4793 0.4681 0.4681 0.4378 0.4378 0.3876 0.2505 0.0461
free energy = -0.202889503559E+03 energy without entropy= -0.202907956417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6305980E-03 (-0.1087081E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2545219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
4.7927 2.0478 2.2240 2.2240 2.3521 1.6901 1.4898 1.4898 1.1114 1.1114
0.8407 0.8407 0.8582 0.8582 0.1733 0.5134 0.5134 0.6357 0.6019 0.6019
0.5784 0.5784 0.4622 0.4622 0.4792 0.4792 0.4580 0.2505 0.0461
free energy = -0.202890134157E+03 energy without entropy= -0.202908475353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5067454E-03 (-0.6125594E-05)
number of electron 97.9999992 magnetization
augmentation part 10.2546427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0431
4.7092 2.3679 2.2208 2.2208 2.3644 1.6679 1.4828 1.4828 0.8979 0.8979
1.1180 1.1180 0.8606 0.8606 0.5134 0.5134 0.6352 0.5982 0.5982 0.5832
0.5832 0.1733 0.4636 0.4636 0.4791 0.4791 0.4444 0.2505 0.0461 0.1980
free energy = -0.202890640903E+03 energy without entropy= -0.202908911394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 32) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1430054E-04 (-0.2339870E-06)
number of electron 97.9999992 magnetization
augmentation part 10.2546587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
4.7531 2.4846 2.1920 2.1920 2.3376 1.5171 1.5171 1.6248 0.9218 0.9218
1.1255 1.1255 0.8503 0.8503 0.5317 0.5317 0.6331 0.5894 0.5894 0.5947
0.5947 0.4628 0.4628 0.4791 0.4791 0.4444 0.1733 0.2505 0.0461 0.0505
0.1882
free energy = -0.202890626602E+03 energy without entropy= -0.202908897874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1374465E-02 (-0.1390796E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2544788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
5.1831 2.4955 2.4955 2.0053 2.0053 2.3629 1.4945 1.4945 1.5516 1.0664
1.0664 0.6735 0.6735 0.8768 0.8768 0.6280 0.6280 0.6125 0.5878 0.5878
0.5253 0.4795 0.4795 0.5179 0.5179 0.4523 0.4523 0.1733 0.0461 0.2505
0.1872 0.1872
free energy = -0.202892001067E+03 energy without entropy= -0.202908729556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4728968E-03 (-0.1532093E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2550650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
5.2421 2.5275 2.5275 2.2168 2.2168 2.3593 1.5242 1.5242 1.5455 1.0645
1.0645 0.7193 0.7193 0.8592 0.8592 0.6239 0.6239 0.5774 0.5774 0.6231
0.5923 0.5923 0.4580 0.4580 0.4797 0.4797 0.4910 0.0461 0.1733 0.2505
0.2090 0.2090 0.1747
free energy = -0.202892473964E+03 energy without entropy= -0.202912449509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 35) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3620251E-03 (-0.3607569E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2554182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
5.2424 2.5303 2.5303 2.2044 2.2044 2.3601 1.5229 1.5229 1.5442 1.0638
1.0638 0.7153 0.7153 0.8592 0.8592 0.6261 0.6261 0.5759 0.5759 0.6227
0.5925 0.5925 0.4579 0.4579 0.4798 0.4798 0.4921 0.0461 0.0306 0.2505
0.1733 0.2136 0.2136 0.1731
free energy = -0.202892835989E+03 energy without entropy= -0.202913232916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1317509E-02 (-0.1055653E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2554312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
5.4739 3.4263 3.4263 2.3752 2.3752 2.4372 1.5751 1.5751 1.1191 1.1191
1.1100 1.1100 1.0962 0.9877 0.9877 0.6117 0.6117 0.6260 0.6260 0.4592
0.4592 0.5918 0.5918 0.5971 0.5971 0.5195 0.5195 0.4797 0.4797 0.1733
0.0461 0.2505 0.1659 0.2619 0.2619
free energy = -0.202891518480E+03 energy without entropy= -0.202913041994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 37) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2790673E-02 (-0.1131262E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2561231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
5.5239 4.0456 4.0456 2.2613 2.2613 2.4300 1.5792 1.5792 1.2070 1.2070
1.1329 1.1329 1.0894 0.9833 0.9833 0.6196 0.6196 0.6412 0.6412 0.4589
0.4589 0.5572 0.5572 0.5664 0.5664 0.5920 0.5920 0.4798 0.4798 0.1733
0.0461 0.2587 0.2587 0.1660 0.2505 0.2642
free energy = -0.202894309153E+03 energy without entropy= -0.202916532287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 38) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8536499E-03 (-0.1057029E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2565115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
5.5922 4.6902 4.6902 2.4265 2.1720 2.1720 1.5514 1.5514 1.4259 1.4259
1.1188 1.1188 1.0129 0.9636 0.9636 0.7732 0.7732 0.6398 0.6398 0.6199
0.6199 0.6183 0.5913 0.5913 0.4598 0.4598 0.5643 0.4797 0.4797 0.4974
0.4974 0.0461 0.1733 0.2505 0.2648 0.2648 0.1660
free energy = -0.202893455503E+03 energy without entropy= -0.202920152787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 39) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9621994E-03 (-0.6596044E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2565336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
5.6069 4.9865 4.9865 2.4175 2.1161 2.1161 1.6742 1.6742 1.5717 1.5717
1.1266 1.1266 0.9008 0.9008 1.0480 0.9512 0.9512 0.6312 0.6312 0.6184
0.6184 0.6259 0.6063 0.6063 0.4596 0.4596 0.5366 0.5366 0.5307 0.4801
0.4801 0.3996 0.1733 0.0461 0.2505 0.2645 0.2645 0.1660
free energy = -0.202894417703E+03 energy without entropy= -0.202922803684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 40) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1188050E-02 (-0.1210074E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2562207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
6.0952 6.0952 5.6534 2.1165 2.1165 2.4773 1.9840 1.9840 1.5265 1.5265
1.3080 1.3080 1.0350 1.0350 0.9195 0.9195 0.8891 0.6294 0.6294 0.7605
0.7605 0.6107 0.6107 0.6433 0.4595 0.4595 0.5849 0.5849 0.5199 0.5199
0.4797 0.4797 0.5029 0.0461 0.1733 0.2505 0.2646 0.2646 0.1660
free energy = -0.202895605753E+03 energy without entropy= -0.202920802400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 41) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1608236E-02 (-0.1149104E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2553191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
6.6552 6.6552 5.6626 2.4938 2.1385 2.1385 2.1459 2.1459 1.4535 1.4535
1.5232 1.5232 1.0607 1.0607 0.9761 0.9761 0.8069 0.8069 0.6305 0.6305
0.8385 0.6135 0.6135 0.6552 0.6105 0.6105 0.4595 0.4595 0.1733 0.5443
0.5443 0.4861 0.4861 0.4777 0.4777 0.0461 0.2505 0.1660 0.2646 0.2646
free energy = -0.202893997517E+03 energy without entropy= -0.202919056829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 42) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5095659E-03 (-0.2415630E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2539499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
6.7068 6.7068 5.6648 2.4893 2.3882 2.3882 2.1495 2.1495 1.4734 1.4734
1.5890 1.5890 1.0626 1.0626 0.8864 0.8864 0.9145 0.9145 0.6305 0.6305
0.9103 0.0461 0.6374 0.6374 0.6023 0.6023 0.4595 0.4595 0.6441 0.1733
0.5542 0.5542 0.4795 0.4795 0.4833 0.4833 0.4545 0.2505 0.1660 0.2646
0.2646
free energy = -0.202893487951E+03 energy without entropy= -0.202915515505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 43) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3129210E-02 (-0.1746794E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2535996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
6.8518 6.8518 5.6713 2.4455 2.4455 2.4791 2.1546 2.1546 1.6726 1.6726
1.4651 1.4651 1.0626 1.0626 0.8861 0.8861 0.9675 0.9035 0.9035 0.6304
0.6304 0.6064 0.6064 0.6185 0.6185 0.6461 0.4595 0.4595 0.5777 0.5777
0.1733 0.5284 0.5284 0.4775 0.4775 0.4813 0.4813 0.0461 0.2505 0.1660
0.2646 0.2646
free energy = -0.202896617161E+03 energy without entropy= -0.202915038162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 44) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2341962E-02 (-0.8557295E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2531536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
6.8940 6.8940 5.6733 2.4530 2.4530 2.4705 2.1568 2.1568 1.6533 1.6533
1.4392 1.4392 1.0939 1.0939 0.9630 0.9159 0.9159 0.8210 0.8210 0.7734
0.7734 0.6299 0.6299 0.6161 0.6161 0.6468 0.6002 0.6002 0.4595 0.4595
0.0461 0.5420 0.5420 0.4787 0.4787 0.4746 0.4746 0.4091 0.1733 0.2505
0.2646 0.2646 0.1660
free energy = -0.202898959123E+03 energy without entropy= -0.202916343299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 45) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7802273E-03 (-0.1580240E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2531803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
6.8714 6.8714 5.6770 2.6912 2.6912 2.1619 2.1619 2.4886 1.7537 1.7537
1.4199 1.4199 1.1840 1.1840 1.0800 1.0800 0.9526 0.9526 0.6302 0.6302
0.8096 0.8096 0.8317 0.0461 0.6392 0.6392 0.6506 0.5886 0.5886 0.4595
0.4595 0.1733 0.5617 0.5617 0.5217 0.5217 0.4805 0.4805 0.4946 0.4946
0.2505 0.1660 0.2646 0.2646
free energy = -0.202898178896E+03 energy without entropy= -0.202916101401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 46) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7188075E-03 (-0.1807330E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2527600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
4.3366 4.2169 4.2169 3.6437 3.6437 2.7962 2.7962 2.2233 2.2233 1.6391
1.6391 1.4116 1.4116 0.4953 0.4953 0.8563 0.8563 0.6849 0.6849 0.8710
0.8710 0.8572 0.8572 0.0516 0.7440 0.7440 0.7043 0.1201 0.1201 0.2266
0.2266 0.6144 0.6144 0.5468 0.5468 0.2975 0.4879 0.4623 0.4218 0.4276
free energy = -0.202897460088E+03 energy without entropy= -0.202915831363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 47) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4242138E-02 (-0.8199957E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2525598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
4.6877 4.3034 4.3034 3.5083 3.5083 2.6026 2.6026 2.0517 2.0517 1.8691
1.8691 1.4149 1.4149 0.7207 0.7207 1.0831 1.0831 0.9346 0.9346 0.0918
0.9304 0.0437 0.5132 0.5132 0.7305 0.7305 0.1267 0.2274 0.2274 0.7462
0.7462 0.2935 0.5545 0.5545 0.6414 0.6414 0.5700 0.5700 0.4348 0.4348
0.5299
free energy = -0.202901702227E+03 energy without entropy= -0.202919117830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 48) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2372674E-03 (-0.2692406E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2522977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
4.4850 4.0520 4.0520 3.4897 3.4897 2.3664 2.3664 2.7549 2.7549 2.3657
2.3657 1.4292 1.4292 0.6490 0.6490 1.0620 1.0620 0.9179 0.9179 0.0596
0.9319 0.5363 0.5363 0.7514 0.7514 0.1041 0.1041 0.7474 0.7474 0.2318
0.2318 0.6447 0.6447 0.6007 0.6007 0.5793 0.5793 0.2970 0.3514 0.5065
0.4340 0.4340
free energy = -0.202901939494E+03 energy without entropy= -0.202919450789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 49) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1827927E-02 (-0.1977251E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2521803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
4.4751 4.0431 4.0431 3.3456 3.3456 2.4542 2.4542 2.9337 2.9337 2.6863
2.6863 1.4334 1.4334 0.6433 0.6433 1.0792 1.0792 0.9214 0.9214 0.0568
0.5413 0.5413 0.9070 0.7494 0.7494 0.7871 0.1031 0.1031 0.2249 0.2249
0.6332 0.6332 0.6769 0.6769 0.3012 0.5061 0.5061 0.5678 0.5678 0.4341
0.4341 0.5852 0.5286
free energy = -0.202900111567E+03 energy without entropy= -0.202918596390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 50) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1746404E-02 (-0.3883933E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2518379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
4.1311 4.6671 4.6671 3.7557 3.7557 2.9030 2.9030 2.7728 2.7728 2.0510
2.0510 1.4313 1.4313 0.6609 0.6609 1.0851 1.0851 0.9212 0.9212 0.9904
0.0153 0.3502 0.3502 0.5811 0.5811 0.7750 0.7750 0.1235 0.2471 0.2471
0.4540 0.4540 0.2586 0.6821 0.6821 0.6193 0.6193 0.6682 0.6682 0.5693
0.5693 0.4154 0.4620 0.4806
free energy = -0.202898365163E+03 energy without entropy= -0.202917759788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 51) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2068327E-02 (-0.2581296E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2518604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
8.8427 5.8443 5.8443 2.3908 2.3908 2.6456 2.6456 2.1434 2.1434 2.1121
1.8268 1.8268 1.3610 0.9128 0.9128 1.0720 1.0720 0.9453 0.9453 0.2273
0.7612 0.7612 0.0483 0.6183 0.6183 0.2118 0.2118 0.1149 0.2304 0.2304
0.6937 0.6546 0.5311 0.5311 0.2679 0.5867 0.5402 0.3872 0.3872 0.4467
free energy = -0.202896296836E+03 energy without entropy= -0.202917798579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 52) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4351587E-02 (-0.6523208E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2516229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
7.2715 6.0207 6.0207 2.6276 2.6276 2.6912 2.6912 2.0719 2.0719 1.9960
1.8742 1.8742 1.0818 1.0818 0.5462 1.3947 1.0350 1.0350 0.9238 0.9238
0.7555 0.7555 0.7725 0.6225 0.6225 0.0398 0.0398 0.2586 0.2586 0.1141
0.2402 0.2402 0.6441 0.5313 0.5313 0.2919 0.5784 0.4300 0.4300 0.5164
0.4436
free energy = -0.202900648423E+03 energy without entropy= -0.202920246978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 53) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3766642E-03 (-0.1708375E-04)
number of electron 97.9999992 magnetization
augmentation part 10.2516937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
6.2772 6.2772 6.5405 2.6716 2.6716 2.6144 2.6144 2.2004 2.0789 2.0789
1.8779 1.8779 1.0904 1.0904 0.5480 1.3933 1.0033 1.0033 0.8899 0.8899
0.1128 0.7557 0.7557 0.7728 0.6367 0.6367 0.0091 0.3226 0.3226 0.1226
0.1226 0.2311 0.2311 0.2901 0.6444 0.5134 0.5134 0.5819 0.4853 0.4853
0.4322 0.4895
free energy = -0.202901025087E+03 energy without entropy= -0.202920322776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 54) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1241018E-04 (-0.4354305E-06)
number of electron 97.9999992 magnetization
augmentation part 10.2516973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
6.3135 6.3135 6.5828 2.5626 2.5626 2.4857 2.4857 2.1249 2.1249 2.1387
1.8941 1.8941 0.7480 1.1135 1.1135 1.3931 1.0012 1.0012 0.8874 0.8874
0.7494 0.7494 0.8014 0.3440 0.3440 0.0036 0.1926 0.1926 0.6412 0.6412
0.1177 0.1177 0.2651 0.2651 0.6582 0.2905 0.5085 0.5085 0.4852 0.4852
0.4302 0.5055 0.5617
free energy = -0.202901037497E+03 energy without entropy= -0.202920316397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 55) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.4242364E-03 (-0.7821078E-06)
number of electron 97.9999992 magnetization
augmentation part 10.2516524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
6.8760 6.8760 6.4815 2.0759 2.0759 2.4593 2.4593 2.1392 2.1392 2.1457
1.9066 1.9066 1.1994 1.1994 1.1213 1.1213 1.3694 0.9329 0.9329 0.9087
0.9087 0.4758 0.4758 0.0061 0.8573 0.7524 0.7524 0.3742 0.3742 0.1269
0.1269 0.2154 0.2154 0.6497 0.6497 0.2890 0.5135 0.5135 0.6044 0.6044
0.4293 0.4977 0.4977 0.4945
free energy = -0.202900613261E+03 energy without entropy= -0.202919990268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 56) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7361290E-03 (-0.3867948E-05)
number of electron 97.9999992 magnetization
augmentation part 10.2515771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
8.6268 3.6505 3.6505 2.6347 2.6347 2.5566 2.0862 2.0862 2.1393 1.0632
1.0632 1.4010 0.7818 0.7818 1.1652 1.1652 0.3078 0.3078 0.8702 0.8702
0.9717 0.9717 0.6703 0.6703 0.1269 0.1269 0.8439 0.1700 0.3487 0.3487
0.6110 0.6110 0.4811 0.4811 0.6792 0.6792 0.6428 0.3630 0.4129 0.5605
free energy = -0.202899877132E+03 energy without entropy= -0.202919544203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 57) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3549130E-01 (-0.5666495E-02)
number of electron 97.9999992 magnetization
augmentation part 10.2505678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
9.0278 7.1624 2.5654 2.5654 2.6029 2.6029 2.5245 2.1365 2.0298 2.0298
1.5847 1.1789 1.1789 0.7200 0.7200 0.9347 0.9347 0.9518 0.9518 0.6381
0.6381 0.6935 0.6935 0.0772 0.0772 0.2053 0.2053 0.1699 0.7905 0.7905
0.4090 0.4090 0.5155 0.5155 0.5674 0.5674 0.7004 0.7004 0.3630 0.4137
0.5867
free energy = -0.202864385831E+03 energy without entropy= -0.202925385653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 58) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3144277E-03 (-0.1571282E-02)
number of electron 97.9999992 magnetization
augmentation part 10.2499280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
12.2715 6.5880 2.7255 2.7255 2.4922 2.4922 2.5294 1.9802 1.9802 2.1277
1.7022 1.2696 1.2696 0.7502 0.7502 1.0794 1.0794 0.8528 0.8528 0.7167
0.7167 0.0401 0.0401 0.0173 0.2274 0.2274 0.1709 0.5599 0.5599 0.7606
0.7606 0.5906 0.5906 0.4077 0.4077 0.7025 0.7025 0.5614 0.5614 0.5716
0.3838 0.4158
free energy = -0.202864071403E+03 energy without entropy= -0.202925658133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 59) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3723232E-02 (-0.1782641E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2497516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
11.4860 8.4471 3.3181 3.3181 2.4185 2.4185 2.5204 2.0272 2.0272 2.1271
1.6862 1.2937 1.2937 0.9032 0.9032 1.0209 1.0209 0.8460 0.8460 0.7753
0.7753 0.0672 0.2096 0.2096 0.0311 0.0978 0.1543 0.1543 0.4950 0.4950
0.7533 0.7533 0.7570 0.7570 0.5765 0.5765 0.5527 0.5527 0.4170 0.4170
0.5646 0.4019 0.4141
free energy = -0.202860348171E+03 energy without entropy= -0.202920662342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 60) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3724842E-02 (-0.2688170E-03)
number of electron 97.9999992 magnetization
augmentation part 10.2497516 magnetization
free energy = -0.202856623329E+03 energy without entropy= -0.202917149564E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9722 2 -72.6024 3 -72.6300 4 -72.8287 5 -73.4673
6 -58.6740 7 -58.1831 8 -58.7042 9 -58.6954 10 -58.5430
11 -58.6385 12 -58.8311 13 -59.0563 14 -41.1892 15 -41.5083
16 -41.1154 17 -40.8792 18 -40.7082 19 -40.8150 20 -41.5368
21 -39.9661 22 -41.5100 23 -41.2620 24 -41.3341 25 -41.3456
26 -41.6460 27 -41.2396 28 -41.4079 29 -41.3017 30 -41.0122
31 -41.2305 32 -41.4416 33 -41.3563 34 -41.6035 35 -41.8644
36 -41.8034 37 -42.0404 38 -41.9244 39 -42.1498 40 -78.0345
E-fermi : -4.2687 XC(G=0): -1.3546 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5940 2.00000
2 -25.4779 2.00000
3 -25.4622 2.00000
4 -25.3906 2.00000
5 -25.2781 2.00000
6 -22.3653 2.00000
7 -21.8052 2.00000
8 -21.4908 2.00000
9 -21.4553 2.00000
10 -21.1519 2.00000
11 -17.6923 2.00000
12 -16.9825 2.00000
13 -16.9317 2.00000
14 -16.7532 2.00000
15 -14.8159 2.00000
16 -14.3468 2.00000
17 -14.3274 2.00000
18 -14.1750 2.00000
19 -12.1822 2.00000
20 -11.2469 2.00000
21 -11.0881 2.00000
22 -10.9706 2.00000
23 -10.9573 2.00000
24 -10.8562 2.00000
25 -10.5148 2.00000
26 -10.4426 2.00000
27 -10.4108 2.00000
28 -10.2928 2.00000
29 -10.2430 2.00000
30 -10.2123 2.00000
31 -9.5282 2.00000
32 -9.0462 2.00000
33 -8.9636 2.00000
34 -8.9178 2.00000
35 -8.7656 2.00000
36 -8.7438 2.00000
37 -8.5788 2.00000
38 -8.4280 2.00000
39 -8.3862 2.00000
40 -7.9517 2.00000
41 -7.3447 2.00000
42 -7.1781 2.00000
43 -6.1991 2.00000
44 -5.9006 2.00000
45 -4.8996 2.00008
46 -4.5573 2.06021
47 -4.5234 2.07024
48 -4.4367 1.99918
49 -4.3936 1.86155
50 -4.1041 0.00875
51 -3.0180 -0.00000
52 -0.4245 -0.00000
53 -0.0830 -0.00000
54 0.0138 -0.00000
55 0.2180 -0.00000
56 0.3123 -0.00000
57 0.4016 -0.00000
58 0.4437 -0.00000
59 0.5859 -0.00000
60 0.6950 -0.00000
61 0.7650 -0.00000
62 0.8239 -0.00000
63 0.9190 -0.00000
64 0.9966 -0.00000
65 1.0679 0.00000
66 1.0956 0.00000
67 1.1880 0.00000
68 1.2810 0.00000
69 1.3152 0.00000
70 1.3330 0.00000
71 1.3685 0.00000
72 1.4457 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
-25.058 0.020 0.023 0.003 -0.000 7.577 -0.010 -0.011
0.020 -24.975 -0.005 -0.011 0.003 -0.010 7.537 0.002
0.023 -0.005 -25.028 0.026 0.074 -0.011 0.002 7.563
0.003 -0.011 0.026 -25.098 0.034 -0.001 0.006 -0.012
-0.000 0.003 0.074 0.034 -25.052 0.000 -0.001 -0.035
7.577 -0.010 -0.011 -0.001 0.000 2.409 0.003 0.004
-0.010 7.537 0.002 0.006 -0.001 0.003 2.425 -0.000
-0.011 0.002 7.563 -0.012 -0.035 0.004 -0.000 2.413
-0.001 0.006 -0.012 7.596 -0.016 0.000 -0.003 0.003
0.000 -0.001 -0.035 -0.016 7.575 0.000 0.001 0.015
-0.001 -0.000 0.000 -0.000 -0.004 0.002 0.000 -0.003
0.003 0.001 -0.002 -0.003 0.013 -0.003 -0.000 0.005
-0.008 0.007 -0.000 0.000 -0.001 0.006 0.001 -0.001
0.000 0.001 0.010 -0.008 0.000 0.000 0.002 -0.004
0.000 0.000 0.005 0.008 -0.008 0.003 0.000 -0.005
-0.011 0.011 -0.000 0.000 -0.002 0.010 0.003 -0.001
0.000 0.001 0.016 -0.012 0.001 0.001 0.003 -0.006
0.000 0.000 0.008 0.012 -0.013 0.005 0.001 -0.009
total augmentation occupancy for first ion, spin component: 1
2.002 -0.002 -0.000 0.000 -0.000 0.011 -0.009 0.002 0.002 0.000 -0.001 -0.004 0.131 0.011 -0.058 -0.077
-0.002 2.002 0.000 -0.000 0.001 -0.009 0.014 -0.000 -0.002 0.005 -0.001 -0.002 -0.188 0.005 0.010 0.114
-0.000 0.000 2.000 -0.000 0.001 0.002 -0.000 0.009 0.003 0.005 -0.002 0.001 0.001 0.061 -0.006 -0.000
0.000 -0.000 -0.000 2.000 -0.001 0.002 -0.002 0.003 0.005 0.000 -0.007 0.001 0.013 0.103 -0.076 -0.007
-0.000 0.001 0.001 -0.001 2.001 -0.000 0.005 0.005 0.000 0.011 -0.007 -0.011 -0.058 0.056 -0.016 0.035
0.011 -0.009 0.002 0.002 -0.000 0.069 -0.040 0.025 0.019 0.000 -0.021 -0.007 0.334 0.037 -0.141 -0.105
-0.009 0.014 -0.000 -0.002 0.005 -0.040 0.098 -0.012 -0.006 0.021 -0.001 -0.006 -0.396 0.035 0.012 0.123
0.002 -0.000 0.009 0.003 0.005 0.025 -0.012 0.082 0.037 0.036 0.004 -0.001 -0.032 0.330 -0.017 0.013
0.002 -0.002 0.003 0.005 0.000 0.019 -0.006 0.037 0.049 0.029 -0.004 -0.002 0.054 0.270 -0.116 -0.016
0.000 0.005 0.005 0.000 0.011 0.000 0.021 0.036 0.029 0.078 -0.080 -0.008 -0.195 0.166 -0.046 0.068
-0.001 -0.001 -0.002 -0.007 -0.007 -0.021 -0.001 0.004 -0.004 -0.080 1.715 0.072 0.056 -0.104 0.326 -0.032
-0.004 -0.002 0.001 0.001 -0.011 -0.007 -0.006 -0.001 -0.002 -0.008 0.072 0.010 0.018 -0.010 0.076 -0.005
0.131 -0.188 0.001 0.013 -0.058 0.334 -0.396 -0.032 0.054 -0.195 0.056 0.018 4.079 -0.199 -0.413 -1.278
0.011 0.005 0.061 0.103 0.056 0.037 0.035 0.330 0.270 0.166 -0.104 -0.010 -0.199 3.218 -0.024 0.082
-0.058 0.010 -0.006 -0.076 -0.016 -0.141 0.012 -0.017 -0.116 -0.046 0.326 0.076 -0.413 -0.024 2.042 0.176
-0.077 0.114 -0.000 -0.007 0.035 -0.105 0.123 0.013 -0.016 0.068 -0.032 -0.005 -1.278 0.082 0.176 0.428
-0.006 -0.000 -0.035 -0.061 -0.031 -0.017 -0.001 -0.103 -0.079 -0.051 0.054 0.005 0.082 -0.975 0.006 -0.032
0.036 -0.006 0.004 0.052 0.010 0.044 -0.015 0.008 0.028 0.016 -0.177 -0.026 0.177 0.006 -0.540 -0.066
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2899.24110 1641.87905 2383.20790 -107.22881 -299.19241 -23.62996
Hartree 4349.92657 3028.35724 3689.02100 -61.60238 -184.90764 -18.22130
E(xc) -385.71356 -385.10037 -384.63588 -0.11286 -0.36634 -0.04943
Local -8326.83089 -5755.30935 -7139.48092 173.11424 468.60712 42.31052
n-local -116.25624 -111.38855 -112.73917 -0.94086 -2.00317 3.39269
augment 192.81925 192.22849 192.11680 -0.55638 0.58678 0.15718
Kinetic 1367.08113 1374.71964 1351.25434 -4.95732 14.26007 -10.20353
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6247722 -2.5059864 -9.1480618 -2.2843615 -3.0155956 -6.2438316
in kB -3.6196258 -1.1896399 -4.3427607 -1.0844303 -1.4315612 -2.9640668
external PRESSURE = -3.0506754 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
-----------------------------------------------------------------------------------------------
0.104E+03 0.889E+01 -.841E+02 -.101E+03 -.101E+02 0.825E+02 -.177E+01 0.410E+00 0.304E+01 -.186E+01 0.293E+00 -.215E+01
-.195E+02 -.257E+03 0.324E+02 0.121E+02 0.257E+03 -.204E+02 0.790E+01 -.486E+00 -.122E+02 -.449E+00 0.142E+00 0.238E-01
-.555E+02 0.698E+02 -.206E+03 0.491E+02 -.884E+02 0.201E+03 0.648E+01 0.182E+02 0.492E+01 -.139E+00 0.365E+00 -.135E+00
-.194E+03 0.161E+03 0.721E+02 0.205E+03 -.148E+03 -.632E+02 -.105E+02 -.122E+02 -.857E+01 -.381E+00 -.177E+00 -.380E+00
0.176E+03 0.633E+02 0.315E+02 -.163E+03 -.713E+02 -.568E+02 -.137E+02 0.762E+01 0.247E+02 0.161E+00 0.196E-01 -.342E+00
-.210E+03 -.201E+03 0.302E+02 0.213E+03 0.202E+03 -.303E+02 -.296E+01 -.173E+01 0.385E+00 -.342E-01 0.147E+00 -.157E+00
0.862E+02 -.179E+03 0.218E+03 -.891E+02 0.179E+03 -.221E+03 0.309E+01 -.302E+00 0.325E+01 -.226E+00 -.354E-01 -.103E-01
-.238E+03 0.436E+01 -.145E+03 0.241E+03 -.412E+01 0.146E+03 -.308E+01 -.277E+00 -.651E+00 0.614E+00 -.185E-01 0.645E-01
0.640E+02 -.921E+02 -.251E+03 -.644E+02 0.935E+02 0.253E+03 0.832E+00 -.171E+01 -.233E+01 -.513E+00 0.275E+00 0.332E+00
-.963E+02 0.943E+02 0.260E+03 0.960E+02 -.948E+02 -.264E+03 0.521E+00 0.454E+00 0.378E+01 -.171E+00 -.538E-01 -.232E+00
-.654E+02 0.278E+03 -.436E+02 0.652E+02 -.281E+03 0.451E+02 0.246E+00 0.336E+01 -.131E+01 -.866E-01 -.220E+00 -.139E+00
0.174E+03 -.172E+03 -.371E+02 -.175E+03 0.176E+03 0.375E+02 0.936E+00 -.392E+01 -.809E+00 0.127E+00 -.458E+00 -.183E+00
0.111E+03 0.146E+03 -.168E+03 -.111E+03 -.148E+03 0.172E+03 -.325E+00 0.143E+01 -.338E+01 -.159E+00 0.234E+00 -.496E+00
-.225E+02 -.948E+02 0.652E+01 0.220E+02 0.100E+03 -.669E+01 0.498E+00 -.539E+01 0.287E+00 -.255E-01 0.534E-01 -.294E-01
-.697E+02 -.308E+02 -.445E+02 0.725E+02 0.296E+02 0.491E+02 -.275E+01 0.123E+01 -.467E+01 0.266E-01 0.423E-01 -.197E-01
-.723E+02 -.162E+02 0.603E+02 0.753E+02 0.147E+02 -.642E+02 -.298E+01 0.146E+01 0.412E+01 0.138E-01 0.120E-01 -.629E-01
0.233E+02 -.918E+02 0.316E+02 -.242E+02 0.971E+02 -.318E+02 0.861E+00 -.533E+01 0.168E+00 -.212E-01 0.275E-01 0.629E-02
0.691E+02 -.189E+02 0.465E+02 -.740E+02 0.162E+02 -.467E+02 0.501E+01 0.289E+01 0.972E-02 -.894E-01 -.820E-01 0.234E-01
-.220E+02 -.144E+02 0.936E+02 0.245E+02 0.131E+02 -.981E+02 -.257E+01 0.137E+01 0.443E+01 -.512E-02 -.126E-01 -.354E-01
0.608E+02 0.708E+02 -.142E+02 -.641E+02 -.740E+02 0.187E+02 0.313E+01 0.370E+01 -.513E+01 0.850E-02 0.150E+00 -.137E+00
0.389E+02 0.208E+02 0.256E+02 -.384E+02 -.205E+02 -.249E+02 0.179E-01 0.370E-01 0.170E+00 0.525E-01 0.269E-01 0.186E-01
-.813E+02 0.316E+02 0.112E+02 0.842E+02 -.342E+02 -.153E+02 -.296E+01 0.265E+01 0.403E+01 0.126E+00 -.343E-01 -.491E-01
-.621E+02 -.613E+02 -.344E+02 0.638E+02 0.659E+02 0.349E+02 -.200E+01 -.484E+01 -.612E+00 0.106E+00 0.815E-01 0.133E-01
-.461E+02 0.343E+02 -.778E+02 0.469E+02 -.367E+02 0.820E+02 -.101E+01 0.252E+01 -.453E+01 0.998E-01 -.414E-01 0.873E-01
-.771E+00 0.193E+02 -.935E+02 0.154E+01 -.217E+02 0.981E+02 -.721E+00 0.243E+01 -.474E+01 -.554E-01 0.277E-02 0.120E+00
0.661E+02 -.143E+02 -.422E+02 -.715E+02 0.141E+02 0.412E+02 0.540E+01 0.253E+00 0.109E+01 -.147E+00 0.269E-01 0.523E-02
-.841E+01 -.802E+02 -.499E+02 0.973E+01 0.851E+02 0.504E+02 -.129E+01 -.512E+01 -.677E+00 -.458E-01 0.106E+00 0.456E-01
-.290E+02 -.354E+02 0.764E+02 0.292E+02 0.405E+02 -.784E+02 -.182E+00 -.516E+01 0.208E+01 -.392E-01 0.377E-01 -.508E-01
-.712E+02 0.434E+02 0.551E+02 0.757E+02 -.458E+02 -.566E+02 -.455E+01 0.248E+01 0.154E+01 0.134E-01 -.189E-01 -.412E-01
0.344E+02 0.527E+02 0.727E+02 -.387E+02 -.552E+02 -.751E+02 0.430E+01 0.249E+01 0.239E+01 -.749E-01 0.350E-02 -.212E-01
0.389E+02 0.838E+02 0.175E+02 -.430E+02 -.868E+02 -.192E+02 0.410E+01 0.302E+01 0.178E+01 -.525E-01 -.213E-01 -.341E-01
-.124E+02 0.549E+02 -.696E+02 0.121E+02 -.546E+02 0.751E+02 0.288E+00 -.289E+00 -.558E+01 -.147E-01 -.806E-01 -.208E-01
-.677E+02 0.704E+02 0.986E+01 0.723E+02 -.730E+02 -.111E+02 -.459E+01 0.260E+01 0.126E+01 0.191E-01 -.423E-01 -.255E-01
0.554E+01 -.684E+02 0.214E+02 -.200E+01 0.716E+02 -.242E+02 -.370E+01 -.287E+01 0.285E+01 -.328E-01 -.105E+00 -.226E-01
0.807E+02 -.239E+02 0.311E+02 -.851E+02 0.245E+02 -.338E+02 0.447E+01 0.577E-01 0.308E+01 0.828E-01 -.573E-01 0.934E-02
0.390E+02 -.485E+02 -.640E+02 -.399E+02 0.506E+02 0.691E+02 0.847E+00 -.214E+01 -.496E+01 0.430E-02 -.617E-01 -.915E-01
0.257E+02 -.292E+01 -.835E+02 -.257E+02 0.523E+01 0.888E+02 0.195E+00 -.205E+01 -.510E+01 -.397E-01 -.120E-01 -.987E-01
-.170E+02 0.697E+02 -.195E+02 0.215E+02 -.732E+02 0.191E+02 -.438E+01 0.304E+01 0.122E+01 -.108E+00 0.596E-01 -.689E-01
0.687E+02 0.593E+02 -.157E+02 -.730E+02 -.628E+02 0.155E+02 0.438E+01 0.321E+01 0.603E+00 0.401E-01 0.668E-01 -.518E-01
0.216E+03 0.686E+02 0.309E+03 -.209E+03 -.525E+02 -.337E+03 -.516E+01 -.160E+02 0.295E+02 -.298E+00 -.147E+00 0.401E-01
-----------------------------------------------------------------------------------------------
0.213E+02 0.235E+01 -.312E+02 -.199E-12 0.284E-13 0.284E-12 -.177E+02 -.281E+01 0.354E+02 -.357E+01 0.493E+00 -.430E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.99181 7.37298 7.33113 -0.717364 -0.505010 -0.672814
8.32747 9.18940 6.51044 0.111263 0.071379 -0.184048
8.71214 7.26246 9.35041 -0.136271 0.006012 -0.204525
9.11346 5.86023 6.53012 0.237952 0.036739 0.007326
4.53294 6.95096 7.90789 -0.668518 -0.348224 -0.945912
9.63646 9.80754 6.53966 0.013856 0.014844 0.046849
7.57501 9.51332 5.31723 -0.035557 0.162147 -0.070764
10.15070 7.32637 9.62988 -0.168029 -0.054839 -0.100254
7.96440 7.96307 10.38247 -0.152809 -0.069917 -0.076348
9.17835 5.85316 5.07472 0.049518 -0.045788 0.041287
9.08462 4.53053 7.11351 0.009885 0.025586 0.017078
4.07942 8.29871 8.00827 -0.277706 -0.006560 -0.589811
4.53176 6.07889 9.01865 -0.155591 -0.539087 -0.249276
9.53350 10.90890 6.48129 0.062237 -0.043116 0.090550
10.17116 9.55098 7.46583 0.038736 0.067591 -0.023414
10.26193 9.49531 5.67262 0.004913 0.028025 0.126875
7.40728 10.60601 5.28375 -0.092345 -0.011576 -0.085588
6.61471 8.97665 5.32629 0.037872 0.086591 -0.118498
8.12584 9.22878 4.39559 -0.083478 0.043896 -0.030777
5.55015 6.39075 6.48689 -0.142279 0.682448 -0.756523
3.17470 5.97765 6.08497 0.555877 0.348347 0.834185
10.71971 6.81590 8.84355 0.048177 -0.017124 -0.045453
10.56075 8.35564 9.75229 -0.145117 -0.074254 -0.099228
10.35513 6.79627 10.59014 -0.108058 0.077490 -0.216543
8.12093 7.46097 11.36018 -0.011473 0.053125 -0.079322
6.89121 7.91160 10.14856 -0.080657 0.084891 0.145898
8.23921 9.03236 10.51726 -0.011829 -0.058633 -0.070190
9.21459 6.88262 4.68554 -0.007685 -0.062775 0.019639
10.11022 5.34118 4.76754 -0.020215 0.005063 -0.034774
8.32538 5.33827 4.59741 -0.035237 -0.013055 0.012207
8.24128 3.91259 6.74597 0.002083 -0.021369 0.002953
9.02303 4.59622 8.21139 0.002187 -0.007364 -0.059703
10.02017 4.00231 6.85030 -0.004243 -0.048910 0.022364
4.82613 8.89891 7.45224 -0.197059 0.241525 0.061570
3.15106 8.31676 7.39767 0.162682 0.575871 0.374498
3.91054 8.70914 9.01794 -0.102243 -0.137046 0.122666
4.50098 6.50819 10.03151 0.138526 0.252857 0.118721
5.41973 5.45554 8.80683 -0.037010 -0.438864 0.765923
3.64829 5.42414 8.91716 0.072082 -0.229121 0.284231
5.97956 6.93044 5.75003 1.842926 -0.131798 1.618945
-----------------------------------------------------------------------------------
total drift: 0.021835 0.034456 -0.077365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -202.8566233291 eV
energy without entropy= -202.9171495645 energy(sigma->0) = -202.87679874
d Force =-0.2621532E+00[-0.235E+00,-0.290E+00] d Energy =-0.2426041E+00-0.195E-01
d Force =-0.5152940E+01[-0.558E+01,-0.473E+01] d Ewald =-0.5193803E+01 0.409E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.671E+00 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 20.8058
eigenvalue spectrum of G is117.1658 3.4355 3.4355 0.2792 0.2595 0.2595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3393265E-01 (-0.4474989E+01)
number of electron 97.9999968 magnetization
augmentation part 10.2398209 magnetization
free energy = -0.202894280817E+03 energy without entropy= -0.202851619828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5631666E+00 (-0.1299799E+01)
number of electron 97.9999967 magnetization
augmentation part 10.3543263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3378
0.3378
free energy = -0.203457447459E+03 energy without entropy= -0.203507640268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3888784E-01 (-0.9083154E+00)
number of electron 97.9999971 magnetization
augmentation part 10.2050646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3367
0.4839 0.1895
free energy = -0.203418559616E+03 energy without entropy= -0.203465154770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4276748E+00 (-0.1671759E+00)
number of electron 97.9999969 magnetization
augmentation part 10.2797565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4344
0.5617 0.5617 0.1798
free energy = -0.202990884835E+03 energy without entropy= -0.203007153482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1528748E-01 (-0.1674822E-01)
number of electron 97.9999969 magnetization
augmentation part 10.2727858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
0.8734 0.8734 0.1840 0.4681
free energy = -0.202975597354E+03 energy without entropy= -0.202980544708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3374375E-01 (-0.7978816E-02)
number of electron 97.9999969 magnetization
augmentation part 10.2726376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6123
0.9879 0.9879 0.1838 0.4509 0.4509
free energy = -0.202941853604E+03 energy without entropy= -0.202985351108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1265818E-01 (-0.2000566E-02)
number of electron 97.9999970 magnetization
augmentation part 10.2682324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5359
0.9800 0.9800 0.4054 0.4054 0.1840 0.2603
free energy = -0.202929195423E+03 energy without entropy= -0.202988538413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3404296E-02 (-0.1884036E-03)
number of electron 97.9999970 magnetization
augmentation part 10.2685021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5406
0.9510 0.9510 0.4358 0.4358 0.1838 0.4132 0.4132
free energy = -0.202925791127E+03 energy without entropy= -0.202985423550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.4519070E-02 (-0.9767607E-04)
number of electron 97.9999970 magnetization
augmentation part 10.2684306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
1.3619 1.3619 0.8972 0.8972 0.1838 0.5599 0.5599 0.4400
free energy = -0.202921272057E+03 energy without entropy= -0.202980925479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1174821E-04 (-0.1741061E-01)
number of electron 97.9999969 magnetization
augmentation part 10.2716598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
1.3809 1.3809 0.9960 0.6843 0.6843 0.4898 0.4898 0.1838 0.2911
free energy = -0.202921260309E+03 energy without entropy= -0.202934012487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3595126E-02 (-0.1646826E-02)
number of electron 97.9999969 magnetization
augmentation part 10.2704295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7370
1.5621 1.2784 1.2784 0.6848 0.6848 0.1838 0.4775 0.4775 0.3713 0.3713
free energy = -0.202917665183E+03 energy without entropy= -0.202928292086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3485895E-03 (-0.4390000E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2671051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
1.7909 1.1712 1.1712 0.7616 0.7616 0.1838 0.6209 0.5383 0.5383 0.3798
0.3798
free energy = -0.202918013773E+03 energy without entropy= -0.202922866269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4898280E-02 (-0.6132182E-02)
number of electron 97.9999969 magnetization
augmentation part 10.2689859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
2.0425 1.1672 1.1672 1.1034 0.7443 0.7443 0.1838 0.4783 0.4783 0.4607
0.4607 0.3452
free energy = -0.202913115493E+03 energy without entropy= -0.202952528677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2164760E-02 (-0.2223141E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2677154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
2.2362 1.1693 1.1693 1.2566 1.0637 0.7349 0.7349 0.1838 0.4740 0.4740
0.4249 0.4249 0.3602
free energy = -0.202915280252E+03 energy without entropy= -0.202948366736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3015842E-03 (-0.1269197E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2677329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
2.3855 1.1954 1.1954 1.2491 1.2491 0.7410 0.7410 0.6463 0.1838 0.4805
0.4805 0.4336 0.4336 0.3677
free energy = -0.202915581837E+03 energy without entropy= -0.202941604714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1927775E-03 (-0.8195567E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2683049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
2.3862 1.7203 1.1880 1.1880 1.0607 1.0607 0.7391 0.7391 0.1838 0.5709
0.4788 0.4788 0.4381 0.4381 0.3699
free energy = -0.202915389059E+03 energy without entropy= -0.202948439384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4030642E-03 (-0.2295750E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2683113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
2.4610 1.1910 1.1910 1.3725 1.3725 0.9857 0.9857 0.7369 0.7369 0.6791
0.1838 0.4859 0.4859 0.4319 0.4319 0.3658
free energy = -0.202915792123E+03 energy without entropy= -0.202952257737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1256426E-03 (-0.5253774E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2684207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
2.6216 2.2188 1.1921 1.1921 1.2803 1.2803 0.7368 0.7368 0.7348 0.7348
0.7492 0.1838 0.4870 0.4870 0.4306 0.4306 0.3655
free energy = -0.202915666481E+03 energy without entropy= -0.202946157317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3227023E-03 (-0.1508480E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2680669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
2.7277 2.3309 1.1898 1.1898 1.3384 1.3384 1.0563 0.7343 0.7343 0.7928
0.7928 0.1838 0.5953 0.4856 0.4856 0.4317 0.4317 0.3658
free energy = -0.202915989183E+03 energy without entropy= -0.202944078042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.7768341E-04 (-0.1243948E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2683728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
3.0786 2.1827 1.1894 1.1894 1.6390 1.6390 1.1719 0.7351 0.7351 0.8852
0.8195 0.8195 0.1838 0.5836 0.4854 0.4854 0.4315 0.4315 0.3658
free energy = -0.202915911500E+03 energy without entropy= -0.202946638740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1248075E-03 (-0.2040400E-05)
number of electron 97.9999969 magnetization
augmentation part 10.2681186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0554
4.0059 2.4639 1.1898 1.1898 1.5891 1.5891 1.1226 1.1226 0.7350 0.7350
0.7873 0.7873 0.8319 0.1838 0.4855 0.4855 0.5754 0.4316 0.4316 0.3658
free energy = -0.202916036307E+03 energy without entropy= -0.202946190602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2484426E-04 (-0.4235798E-05)
number of electron 97.9999969 magnetization
augmentation part 10.2682680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
4.9349 2.5016 1.1896 1.1896 1.6878 1.5896 1.5896 1.1468 0.7351 0.7351
0.7749 0.7749 0.8497 0.8497 0.1838 0.4855 0.4855 0.5744 0.4316 0.4316
0.3658
free energy = -0.202916061151E+03 energy without entropy= -0.202947816137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3424973E-04 (-0.8429233E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2682755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
5.2437 2.5050 1.9187 1.7245 1.7245 1.1897 1.1897 1.0601 1.0347 1.0347
0.7350 0.7350 0.7792 0.7792 0.1838 0.7622 0.4855 0.4855 0.5728 0.4316
0.4316 0.3658
free energy = -0.202916095401E+03 energy without entropy= -0.202947399738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1497860E-04 (-0.2414120E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2683283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
6.5650 2.7009 2.3809 1.1897 1.1897 1.5525 1.5525 1.2230 1.2230 0.7351
0.7351 0.9548 0.7752 0.7752 0.8236 0.8236 0.1838 0.4855 0.4855 0.5728
0.4316 0.4316 0.3658
free energy = -0.202916110380E+03 energy without entropy= -0.202947417074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4706267E-05 (-0.3182177E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2683283 magnetization
free energy = -0.202916115086E+03 energy without entropy= -0.202947690912E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9958 2 -72.6442 3 -72.6791 4 -72.7928 5 -73.4742
6 -58.6513 7 -58.1876 8 -58.6697 9 -58.6765 10 -58.5037
11 -58.6036 12 -58.9069 13 -59.0991 14 -41.2909 15 -41.5743
16 -41.2034 17 -41.0242 18 -40.8321 19 -40.9156 20 -42.0155
21 -39.8465 22 -41.4634 23 -41.2280 24 -41.3727 25 -41.3480
26 -41.6587 27 -41.1988 28 -41.4047 29 -41.3082 30 -41.0023
31 -41.2016 32 -41.4402 33 -41.3308 34 -41.6244 35 -42.0145
36 -41.7120 37 -41.9677 38 -41.8384 39 -42.1748 40 -78.1822
E-fermi : -4.3457 XC(G=0): -1.3407 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6173 2.00000
2 -25.4897 2.00000
3 -25.4728 2.00000
4 -25.4184 2.00000
5 -25.2955 2.00000
6 -22.3249 2.00000
7 -21.8282 2.00000
8 -21.5373 2.00000
9 -21.5068 2.00000
10 -21.4042 2.00000
11 -17.6948 2.00000
12 -16.9662 2.00000
13 -16.9126 2.00000
14 -16.8392 2.00000
15 -14.8131 2.00000
16 -14.3679 2.00000
17 -14.3358 2.00000
18 -14.2232 2.00000
19 -12.1994 2.00000
20 -11.1633 2.00000
21 -11.0666 2.00000
22 -10.9845 2.00000
23 -10.9666 2.00000
24 -10.8426 2.00000
25 -10.5049 2.00000
26 -10.4399 2.00000
27 -10.4155 2.00000
28 -10.3131 2.00000
29 -10.2790 2.00000
30 -10.2358 2.00000
31 -9.5446 2.00000
32 -9.0536 2.00000
33 -9.0089 2.00000
34 -8.9030 2.00000
35 -8.8287 2.00000
36 -8.8110 2.00000
37 -8.6926 2.00000
38 -8.4152 2.00000
39 -8.3657 2.00000
40 -8.0476 2.00000
41 -7.3565 2.00000
42 -7.1520 2.00000
43 -6.4081 2.00000
44 -5.8340 2.00000
45 -4.9229 2.00035
46 -4.5716 2.06773
47 -4.5274 2.02567
48 -4.4936 1.94583
49 -4.4701 1.85930
50 -4.2115 0.10112
51 -2.9862 -0.00000
52 -0.4109 -0.00000
53 -0.0729 -0.00000
54 0.0231 -0.00000
55 0.2260 -0.00000
56 0.3264 -0.00000
57 0.4180 -0.00000
58 0.4721 -0.00000
59 0.5929 -0.00000
60 0.7115 -0.00000
61 0.7775 -0.00000
62 0.8393 -0.00000
63 0.9160 -0.00000
64 0.9991 0.00000
65 1.0694 0.00000
66 1.0984 0.00000
67 1.2238 0.00000
68 1.3134 0.00000
69 1.3199 0.00000
70 1.3444 0.00000
71 1.3750 0.00000
72 1.4490 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
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0.022 -25.003 -0.002 -0.011 -0.001 -0.012 7.552 0.001
0.023 -0.002 -25.053 0.027 0.068 -0.011 0.001 7.575
0.007 -0.011 0.027 -25.114 0.037 -0.003 0.005 -0.013
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2925.36943 1649.07053 2363.70831 -111.07051 -292.37616 -33.45493
Hartree 4365.57993 3034.25746 3677.09522 -66.16794 -180.52596 -28.56296
E(xc) -385.75169 -385.19148 -384.81551 -0.11062 -0.35597 -0.05445
Local -8366.57025 -5767.29998 -7108.74612 182.94443 456.80757 61.98654
n-local -117.12945 -112.52376 -114.31113 -1.02580 -1.86767 3.47512
augment 192.99653 192.41394 192.45894 -0.58464 0.59658 0.24611
Kinetic 1366.28172 1374.18195 1354.53504 -5.78479 14.66758 -9.73416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1159276 -2.9834763 -7.9673713 -1.7998698 -3.0540257 -6.0987333
in kB -3.3780675 -1.4163135 -3.7822642 -0.8544328 -1.4498046 -2.8951858
external PRESSURE = -2.8588817 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
-----------------------------------------------------------------------------------------------
0.987E+02 0.604E+01 -.914E+02 -.972E+02 -.738E+01 0.877E+02 -.225E+01 0.888E+00 0.309E+01 0.176E-01 0.210E-01 -.349E-02
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0.817E+02 -.237E+02 0.314E+02 -.866E+02 0.241E+02 -.345E+02 0.466E+01 0.245E-01 0.319E+01 -.544E-03 0.118E-02 0.231E-05
0.395E+02 -.485E+02 -.634E+02 -.404E+02 0.504E+02 0.681E+02 0.887E+00 -.211E+01 -.482E+01 0.421E-04 0.922E-03 0.683E-03
0.255E+02 -.267E+01 -.833E+02 -.256E+02 0.484E+01 0.883E+02 0.149E+00 -.201E+01 -.506E+01 0.302E-03 0.403E-04 0.107E-02
-.160E+02 0.702E+02 -.204E+02 0.200E+02 -.735E+02 0.200E+02 -.424E+01 0.311E+01 0.107E+01 0.100E-02 -.680E-03 0.663E-03
0.691E+02 0.589E+02 -.146E+02 -.737E+02 -.624E+02 0.141E+02 0.442E+01 0.323E+01 0.702E+00 -.244E-03 -.739E-03 0.883E-03
0.222E+03 0.709E+02 0.312E+03 -.212E+03 -.535E+02 -.341E+03 -.749E+01 -.168E+02 0.300E+02 0.910E-02 0.384E-02 -.160E-02
-----------------------------------------------------------------------------------------------
0.186E+02 0.157E+01 -.365E+02 0.568E-13 0.782E-13 -.284E-12 -.187E+02 -.161E+01 0.365E+02 0.400E-01 0.421E-01 0.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.96948 7.36072 7.31187 -0.786366 -0.429610 -0.651751
8.33177 9.19314 6.50496 -0.089816 -0.170822 -0.026415
8.70867 7.25772 9.34707 -0.204939 0.088583 -0.163477
9.11686 5.86177 6.53053 0.232795 -0.036686 0.008366
4.56592 6.97412 7.93035 -0.521252 -0.662045 -0.255163
9.63715 9.80935 6.54188 0.082765 -0.006148 -0.005965
7.57340 9.51794 5.31533 0.007477 0.026293 -0.088053
10.14750 7.32521 9.62824 -0.103588 -0.056027 -0.330964
7.96136 7.96082 10.38131 -0.096262 -0.010120 -0.124992
9.17837 5.85251 5.07639 0.033158 -0.064041 -0.009219
9.08394 4.53129 7.11411 0.071331 0.004268 -0.066510
4.08389 8.30516 8.01850 0.201345 0.171880 0.021761
4.53888 6.08123 9.04022 0.195695 -0.163468 -0.454350
9.53709 10.90843 6.48479 0.042769 0.072794 0.066181
10.17505 9.55526 7.46485 0.038621 0.020295 0.053763
10.26221 9.49583 5.67706 0.065334 0.027555 0.052579
7.40277 10.60475 5.28104 -0.103881 0.177581 -0.104950
6.61613 8.97769 5.32225 -0.009989 0.072800 -0.088500
8.12272 9.22766 4.39493 -0.055539 0.068205 -0.089486
5.53523 6.40034 6.44615 -0.604904 0.072138 0.187988
3.10405 5.91314 5.95394 0.393530 0.229907 0.573164
10.72543 6.81541 8.84557 -0.005025 -0.003576 -0.055767
10.56018 8.35324 9.75195 -0.174586 -0.021104 -0.107902
10.35553 6.79995 10.58310 -0.118234 -0.021859 -0.029077
8.11959 7.46458 11.35841 0.022226 -0.015741 0.002087
6.88954 7.91468 10.15495 -0.172551 0.061145 0.088202
8.23854 9.03120 10.51750 0.001937 -0.083797 -0.102821
9.21337 6.88159 4.68752 0.004167 -0.025196 -0.011658
10.10938 5.34179 4.76826 0.011080 -0.019163 -0.060381
8.32343 5.33869 4.59768 -0.013372 -0.010148 0.033771
8.24139 3.91101 6.74603 -0.000868 0.006635 0.001248
9.02268 4.59653 8.20946 -0.003848 -0.002206 0.025516
10.02013 4.00181 6.85056 -0.026136 -0.034664 0.027413
4.81594 8.92193 7.45531 -0.237200 0.179337 0.119401
3.16782 8.32279 7.41859 -0.290616 0.437825 0.050819
3.90204 8.72623 9.03170 -0.015034 -0.217537 -0.125864
4.51361 6.50715 10.05950 0.081099 0.161923 -0.017380
5.42107 5.43087 8.84668 -0.233761 -0.169225 0.667311
3.65614 5.43467 8.91987 -0.087533 -0.206507 0.243291
6.02741 6.92352 5.78673 2.469968 0.550525 0.747785
-----------------------------------------------------------------------------------
total drift: -0.002020 -0.003448 0.006399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -202.9161150860 eV
energy without entropy= -202.9476909116 energy(sigma->0) = -202.92664036
d Force = 0.5883934E-01[ 0.511E-01, 0.666E-01] d Energy = 0.5949176E-01-0.652E-03
d Force =-0.1380549E+02[-0.142E+02,-0.135E+02] d Ewald =-0.1382019E+02 0.147E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.577E+00 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.9546
eigenvalue spectrum of G is117.4547 10.7535 3.6531 0.2175 0.1544 0.1544 0.2947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5984022E-02 (-0.1010800E+02)
number of electron 98.0000017 magnetization
augmentation part 10.2207226 magnetization
free energy = -0.202922094402E+03 energy without entropy= -0.202857045504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9596707E+00 (-0.1270809E+01)
number of electron 98.0000014 magnetization
augmentation part 10.4003228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2995
0.2995
free energy = -0.203881765064E+03 energy without entropy= -0.203896860550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3156025E+00 (-0.8504737E+00)
number of electron 98.0000022 magnetization
augmentation part 10.2339434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3429
0.5191 0.1667
free energy = -0.203566162540E+03 energy without entropy= -0.203615692369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3453827E+00 (-0.1979229E+00)
number of electron 98.0000017 magnetization
augmentation part 10.3061196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
0.6149 0.6149 0.1507
free energy = -0.203220779829E+03 energy without entropy= -0.203214731191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3796500E-01 (-0.2766869E-01)
number of electron 98.0000019 magnetization
augmentation part 10.2790421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
0.8835 0.8835 0.5345 0.1500
free energy = -0.203182814830E+03 energy without entropy= -0.203203254330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3465595E-01 (-0.1540701E-01)
number of electron 98.0000018 magnetization
augmentation part 10.2703757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
0.9204 0.9204 0.5426 0.1502 0.2151
free energy = -0.203148158876E+03 energy without entropy= -0.203142364714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1067757E-01 (-0.9114973E-02)
number of electron 98.0000017 magnetization
augmentation part 10.2681641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5146
0.8091 0.8091 0.7121 0.1501 0.3035 0.3035
free energy = -0.203137481305E+03 energy without entropy= -0.203120501261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3755517E-03 (-0.5683549E-02)
number of electron 98.0000019 magnetization
augmentation part 10.2675347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
1.2297 0.7425 0.7425 0.7495 0.1501 0.2684 0.2684
free energy = -0.203137856857E+03 energy without entropy= -0.203145429468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3244178E-03 (-0.2894421E-02)
number of electron 98.0000019 magnetization
augmentation part 10.2720589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
1.6101 1.0163 0.7605 0.7605 0.1501 0.2954 0.2954 0.3094
free energy = -0.203137532439E+03 energy without entropy= -0.203154468106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3063842E-04 (-0.3040062E-02)
number of electron 98.0000018 magnetization
augmentation part 10.2718662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
1.8783 1.1996 0.7662 0.7662 0.6139 0.1501 0.2606 0.2606 0.2624
free energy = -0.203137501801E+03 energy without entropy= -0.203141266557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2365120E-03 (-0.1542226E-02)
number of electron 98.0000018 magnetization
augmentation part 10.2712764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.1386 0.8884 0.8884 0.7699 0.7699 0.5523 0.1501 0.2745 0.2745 0.2567
free energy = -0.203137265289E+03 energy without entropy= -0.203128772267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6756022E-03 (-0.7062856E-03)
number of electron 98.0000018 magnetization
augmentation part 10.2736072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
2.2322 1.1701 1.1701 0.7691 0.7691 0.7819 0.4510 0.1501 0.2754 0.2754
0.2657
free energy = -0.203136589687E+03 energy without entropy= -0.203142611423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5952394E-03 (-0.1563326E-03)
number of electron 98.0000018 magnetization
augmentation part 10.2716597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
2.2516 1.2585 1.2585 0.7707 0.7707 0.6765 0.6765 0.4573 0.1501 0.2749
0.2749 0.2673
free energy = -0.203137184926E+03 energy without entropy= -0.203141049752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1366925E-04 (-0.2469222E-04)
number of electron 98.0000018 magnetization
augmentation part 10.2723559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
2.3576 1.4139 1.4139 0.7750 0.7750 0.8420 0.7708 0.7708 0.4663 0.1501
0.2749 0.2749 0.2667
free energy = -0.203137171257E+03 energy without entropy= -0.203139129949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1420752E-03 (-0.8295931E-05)
number of electron 98.0000018 magnetization
augmentation part 10.2719266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
2.5531 1.8536 1.2323 1.2323 0.7763 0.7763 0.8288 0.8288 0.7570 0.4659
0.1501 0.2749 0.2749 0.2668
free energy = -0.203137313332E+03 energy without entropy= -0.203139443269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1037994E-03 (-0.1070467E-04)
number of electron 98.0000018 magnetization
augmentation part 10.2726274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
2.8341 2.0121 1.2947 1.2947 0.7767 0.7767 0.8015 0.8015 0.9117 0.7920
0.4656 0.1501 0.2749 0.2749 0.2667
free energy = -0.203137417131E+03 energy without entropy= -0.203139411683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1012738E-03 (-0.8213579E-05)
number of electron 98.0000018 magnetization
augmentation part 10.2719353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
3.1926 2.4204 1.5048 1.1885 1.1885 1.1805 0.7753 0.7753 0.7627 0.7627
0.6448 0.4642 0.1501 0.2749 0.2749 0.2667
free energy = -0.203137518405E+03 energy without entropy= -0.203138608732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9012775E-04 (-0.5763795E-05)
number of electron 98.0000018 magnetization
augmentation part 10.2724420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
3.5729 2.5168 1.6032 1.6032 1.1054 1.1054 0.7753 0.7753 0.8999 0.7377
0.7377 0.6645 0.4638 0.1501 0.2749 0.2749 0.2667
free energy = -0.203137608533E+03 energy without entropy= -0.203139789951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4117543E-04 (-0.4920656E-06)
number of electron 98.0000018 magnetization
augmentation part 10.2723922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
4.0200 2.6138 1.9241 1.9241 1.1393 1.1393 0.7750 0.7750 0.9574 0.9574
0.7557 0.7557 0.6598 0.4640 0.1501 0.2749 0.2749 0.2667
free energy = -0.203137649708E+03 energy without entropy= -0.203139850967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4494040E-04 (-0.1513917E-05)
number of electron 98.0000018 magnetization
augmentation part 10.2724287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
5.1794 2.7175 2.3158 1.8228 1.3084 1.0964 1.0964 0.7751 0.7751 0.8646
0.8646 0.7534 0.7534 0.6361 0.4640 0.1501 0.2749 0.2749 0.2667
free energy = -0.203137694649E+03 energy without entropy= -0.203139288982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1445188E-04 (-0.2454446E-06)
number of electron 98.0000018 magnetization
augmentation part 10.2724370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
6.2368 2.6840 2.1963 2.1963 1.3932 1.1059 1.1059 0.7750 0.7750 0.9880
0.8806 0.8806 0.7667 0.7667 0.6568 0.4640 0.1501 0.2749 0.2749 0.2667
free energy = -0.203137709101E+03 energy without entropy= -0.203139489836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7937127E-05 (-0.1602043E-06)
number of electron 98.0000018 magnetization
augmentation part 10.2724370 magnetization
free energy = -0.203137717038E+03 energy without entropy= -0.203139443054E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0141 2 -72.6748 3 -72.7414 4 -72.7347 5 -73.3848
6 -58.6672 7 -58.2229 8 -58.6976 9 -58.7000 10 -58.4874
11 -58.5827 12 -58.9196 13 -59.0890 14 -41.3091 15 -41.5717
16 -41.2500 17 -41.0310 18 -40.8834 19 -40.9690 20 -41.6943
21 -39.6789 22 -41.5214 23 -41.2534 24 -41.3744 25 -41.3597
26 -41.6753 27 -41.2325 28 -41.3904 29 -41.2893 30 -40.9916
31 -41.1729 32 -41.4040 33 -41.3240 34 -41.7408 35 -41.9029
36 -41.8371 37 -41.9049 38 -41.8441 39 -42.1360 40 -78.3819
E-fermi : -4.3714 XC(G=0): -1.3439 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6377 2.00000
2 -25.5034 2.00000
3 -25.4744 2.00000
4 -25.4465 2.00000
5 -25.3063 2.00000
6 -22.2301 2.00000
7 -21.8326 2.00000
8 -21.5341 2.00000
9 -21.4931 2.00000
10 -21.3697 2.00000
11 -17.6736 2.00000
12 -16.9627 2.00000
13 -16.9116 2.00000
14 -16.8520 2.00000
15 -14.8025 2.00000
16 -14.4145 2.00000
17 -14.3511 2.00000
18 -14.2333 2.00000
19 -12.2000 2.00000
20 -11.1231 2.00000
21 -11.0193 2.00000
22 -11.0039 2.00000
23 -10.9737 2.00000
24 -10.8104 2.00000
25 -10.5048 2.00000
26 -10.4470 2.00000
27 -10.4181 2.00000
28 -10.3092 2.00000
29 -10.2761 2.00000
30 -10.2262 2.00000
31 -9.4677 2.00000
32 -9.1327 2.00000
33 -9.0432 2.00000
34 -8.9110 2.00000
35 -8.8914 2.00000
36 -8.8414 2.00000
37 -8.7443 2.00000
38 -8.4367 2.00000
39 -8.3609 2.00000
40 -8.1136 2.00000
41 -7.3532 2.00000
42 -7.1194 2.00000
43 -6.6706 2.00000
44 -5.7592 2.00000
45 -5.0136 2.00005
46 -4.5998 2.06855
47 -4.5384 1.99693
48 -4.5065 1.90199
49 -4.4866 1.81787
50 -4.2629 0.21460
51 -2.8969 -0.00000
52 -0.4144 -0.00000
53 -0.0445 -0.00000
54 0.0253 -0.00000
55 0.2229 -0.00000
56 0.3305 -0.00000
57 0.4159 -0.00000
58 0.5021 -0.00000
59 0.5973 -0.00000
60 0.7158 -0.00000
61 0.7665 -0.00000
62 0.8370 -0.00000
63 0.9159 -0.00000
64 0.9994 0.00000
65 1.0726 0.00000
66 1.0911 0.00000
67 1.2373 0.00000
68 1.3160 0.00000
69 1.3217 0.00000
70 1.3486 0.00000
71 1.3790 0.00000
72 1.4801 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
-25.079 0.028 0.020 0.011 -0.001 7.588 -0.014 -0.009
0.028 -25.033 0.000 -0.008 -0.004 -0.014 7.566 -0.000
0.020 0.000 -25.077 0.031 0.058 -0.009 -0.000 7.588
0.011 -0.008 0.031 -25.125 0.043 -0.005 0.004 -0.015
-0.001 -0.004 0.058 0.043 -25.073 0.000 0.002 -0.027
7.588 -0.014 -0.009 -0.005 0.000 2.403 0.004 0.004
-0.014 7.566 -0.000 0.004 0.002 0.004 2.412 0.000
-0.009 -0.000 7.588 -0.015 -0.027 0.004 0.000 2.401
-0.005 0.004 -0.015 7.610 -0.021 0.002 -0.003 0.003
0.000 0.002 -0.027 -0.021 7.586 -0.000 -0.001 0.012
-0.001 0.000 -0.001 -0.000 -0.004 0.000 -0.001 -0.002
0.003 -0.001 0.001 -0.004 0.011 -0.001 0.002 0.002
-0.009 0.008 -0.001 0.000 -0.002 0.005 0.000 -0.000
0.000 0.002 0.011 -0.009 0.000 0.001 0.002 -0.005
0.001 0.000 0.005 0.009 -0.009 0.003 0.001 -0.005
-0.013 0.012 -0.001 -0.000 -0.003 0.008 0.001 -0.001
-0.000 0.002 0.018 -0.013 0.000 0.001 0.003 -0.009
0.002 -0.000 0.008 0.013 -0.015 0.005 0.001 -0.008
total augmentation occupancy for first ion, spin component: 1
2.001 -0.002 0.000 0.000 0.000 0.011 -0.009 0.003 0.002 -0.000 -0.002 -0.003 0.155 0.008 -0.072 -0.092
-0.002 2.001 0.000 -0.001 0.001 -0.009 0.011 -0.000 -0.002 0.004 -0.000 -0.000 -0.176 -0.005 0.008 0.107
0.000 0.000 2.000 -0.001 0.001 0.003 -0.000 0.007 0.003 0.005 -0.003 -0.001 0.006 0.048 -0.026 -0.003
0.000 -0.001 -0.001 1.999 -0.001 0.002 -0.002 0.003 0.005 0.000 -0.008 0.002 0.010 0.099 -0.095 -0.004
0.000 0.001 0.001 -0.001 2.001 -0.000 0.004 0.005 0.000 0.010 -0.007 -0.009 -0.054 0.041 -0.010 0.033
0.011 -0.009 0.003 0.002 -0.000 0.076 -0.038 0.025 0.022 -0.003 -0.023 -0.006 0.346 0.026 -0.166 -0.107
-0.009 0.011 -0.000 -0.002 0.004 -0.038 0.083 -0.009 -0.004 0.020 0.006 -0.005 -0.362 0.028 0.004 0.112
0.003 -0.000 0.007 0.003 0.005 0.025 -0.009 0.078 0.038 0.032 -0.010 -0.001 -0.029 0.283 -0.049 0.011
0.002 -0.002 0.003 0.005 0.000 0.022 -0.004 0.038 0.057 0.033 -0.002 -0.001 0.043 0.215 -0.179 -0.012
-0.000 0.004 0.005 0.000 0.010 -0.003 0.020 0.032 0.033 0.082 -0.067 -0.006 -0.202 0.123 -0.091 0.070
-0.002 -0.000 -0.003 -0.008 -0.007 -0.023 0.006 -0.010 -0.002 -0.067 1.693 0.072 0.022 -0.148 0.323 -0.018
-0.003 -0.000 -0.001 0.002 -0.009 -0.006 -0.005 -0.001 -0.001 -0.006 0.072 0.010 0.015 -0.021 0.064 -0.004
0.155 -0.176 0.006 0.010 -0.054 0.346 -0.362 -0.029 0.043 -0.202 0.022 0.015 3.935 -0.098 -0.371 -1.225
0.008 -0.005 0.048 0.099 0.041 0.026 0.028 0.283 0.215 0.123 -0.148 -0.021 -0.098 2.971 0.057 0.045
-0.072 0.008 -0.026 -0.095 -0.010 -0.166 0.004 -0.049 -0.179 -0.091 0.323 0.064 -0.371 0.057 2.319 0.155
-0.092 0.107 -0.003 -0.004 0.033 -0.107 0.112 0.011 -0.012 0.070 -0.018 -0.004 -1.225 0.045 0.155 0.409
-0.004 0.006 -0.028 -0.059 -0.022 -0.013 0.001 -0.086 -0.060 -0.036 0.078 0.009 0.045 -0.894 -0.028 -0.018
0.045 -0.004 0.015 0.063 0.007 0.052 -0.011 0.016 0.048 0.028 -0.167 -0.023 0.155 -0.028 -0.649 -0.059
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2956.80719 1660.55854 2345.29318 -117.03144 -284.58638 -40.77175
Hartree 4378.68703 3050.11478 3671.99311 -74.24850 -178.74337 -39.81053
E(xc) -385.47982 -385.02157 -384.72436 -0.09299 -0.33576 -0.04268
Local -8409.41495 -5794.94198 -7086.82916 196.88123 448.63836 80.15397
n-local -116.79780 -112.87467 -114.93229 -0.93897 -1.99066 3.49061
augment 192.99956 192.59965 192.76163 -0.53253 0.56334 0.31364
Kinetic 1362.66902 1372.82840 1355.97051 -6.21849 14.37266 -9.39384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4219156 -4.6289919 -8.3595151 -2.1816851 -2.0818173 -6.0605795
in kB -3.9980451 -2.1974714 -3.9684224 -1.0356878 -0.9882787 -2.8770735
external PRESSURE = -3.3879796 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
-----------------------------------------------------------------------------------------------
0.904E+02 0.618E+01 -.105E+03 -.883E+02 -.770E+01 0.101E+03 -.287E+01 0.125E+01 0.343E+01 0.176E-01 0.711E-02 0.143E-01
-.279E+02 -.256E+03 0.270E+02 0.205E+02 0.256E+03 -.149E+02 0.735E+01 0.235E+00 -.121E+02 0.179E-02 0.526E-04 0.285E-02
-.560E+02 0.683E+02 -.198E+03 0.494E+02 -.858E+02 0.192E+03 0.650E+01 0.176E+02 0.583E+01 0.147E-02 -.214E-02 0.140E-02
-.207E+03 0.159E+03 0.661E+02 0.219E+03 -.146E+03 -.572E+02 -.114E+02 -.124E+02 -.891E+01 0.105E-02 0.178E-02 0.266E-02
0.172E+03 0.586E+02 0.249E+02 -.160E+03 -.668E+02 -.503E+02 -.125E+02 0.810E+01 0.251E+02 0.392E-03 -.109E-03 0.272E-03
-.208E+03 -.199E+03 0.269E+02 0.211E+03 0.201E+03 -.271E+02 -.303E+01 -.170E+01 0.259E+00 -.125E-02 -.127E-02 0.107E-02
0.846E+02 -.183E+03 0.218E+03 -.876E+02 0.184E+03 -.221E+03 0.302E+01 -.398E+00 0.316E+01 0.276E-02 0.377E-03 0.154E-02
-.235E+03 0.331E+01 -.142E+03 0.237E+03 -.306E+01 0.142E+03 -.311E+01 -.223E+00 -.447E+00 -.629E-02 0.290E-03 -.534E-03
0.603E+02 -.916E+02 -.248E+03 -.613E+02 0.932E+02 0.250E+03 0.949E+00 -.165E+01 -.221E+01 0.559E-02 -.268E-02 -.376E-02
-.100E+03 0.963E+02 0.262E+03 0.995E+02 -.969E+02 -.266E+03 0.513E+00 0.586E+00 0.363E+01 0.790E-03 0.701E-03 0.322E-03
-.671E+02 0.279E+03 -.448E+02 0.668E+02 -.282E+03 0.461E+02 0.249E+00 0.328E+01 -.125E+01 0.716E-03 0.734E-03 0.169E-02
0.175E+03 -.168E+03 -.365E+02 -.176E+03 0.171E+03 0.370E+02 0.863E+00 -.375E+01 -.931E+00 -.105E-02 0.661E-02 0.167E-02
0.116E+03 0.145E+03 -.165E+03 -.115E+03 -.146E+03 0.168E+03 -.713E-01 0.143E+01 -.315E+01 0.173E-02 -.347E-02 0.626E-02
-.226E+02 -.945E+02 0.598E+01 0.222E+02 0.999E+02 -.619E+01 0.465E+00 -.540E+01 0.257E+00 -.106E-03 -.418E-03 0.168E-03
-.693E+02 -.302E+02 -.448E+02 0.721E+02 0.290E+02 0.495E+02 -.280E+01 0.121E+01 -.468E+01 -.400E-03 -.343E-03 0.234E-03
-.726E+02 -.160E+02 0.598E+02 0.757E+02 0.145E+02 -.639E+02 -.302E+01 0.150E+01 0.415E+01 -.297E-03 -.647E-04 0.359E-03
0.236E+02 -.919E+02 0.315E+02 -.246E+02 0.973E+02 -.318E+02 0.920E+00 -.535E+01 0.183E+00 0.448E-03 -.119E-03 0.200E-03
0.701E+02 -.199E+02 0.478E+02 -.751E+02 0.171E+02 -.479E+02 0.501E+01 0.292E+01 0.415E-01 0.836E-03 0.452E-03 0.103E-04
-.220E+02 -.146E+02 0.939E+02 0.246E+02 0.132E+02 -.985E+02 -.255E+01 0.142E+01 0.444E+01 0.310E-03 0.135E-03 0.326E-03
0.784E+02 0.692E+02 -.204E+01 -.821E+02 -.717E+02 0.531E+01 0.433E+01 0.353E+01 -.395E+01 0.797E-03 -.545E-03 -.707E-03
0.323E+02 0.175E+02 0.222E+02 -.320E+02 -.174E+02 -.219E+02 0.360E-02 0.847E-02 0.754E-01 -.379E-03 -.294E-03 -.538E-03
-.812E+02 0.311E+02 0.109E+02 0.843E+02 -.338E+02 -.151E+02 -.311E+01 0.267E+01 0.399E+01 -.107E-02 0.412E-03 0.492E-03
-.616E+02 -.609E+02 -.344E+02 0.634E+02 0.656E+02 0.349E+02 -.200E+01 -.479E+01 -.662E+00 -.931E-03 -.538E-03 -.185E-03
-.462E+02 0.337E+02 -.776E+02 0.471E+02 -.362E+02 0.821E+02 -.106E+01 0.249E+01 -.456E+01 -.908E-03 0.351E-03 -.710E-03
-.150E+01 0.187E+02 -.934E+02 0.227E+01 -.211E+02 0.981E+02 -.742E+00 0.237E+01 -.476E+01 0.607E-03 -.287E-04 -.105E-02
0.652E+02 -.151E+02 -.428E+02 -.708E+02 0.149E+02 0.419E+02 0.548E+01 0.192E+00 0.101E+01 0.176E-02 -.990E-04 0.909E-04
-.909E+01 -.798E+02 -.496E+02 0.104E+02 0.848E+02 0.502E+02 -.130E+01 -.507E+01 -.697E+00 0.523E-03 -.881E-03 -.510E-03
-.300E+02 -.355E+02 0.769E+02 0.301E+02 0.406E+02 -.789E+02 -.177E+00 -.514E+01 0.206E+01 0.165E-03 0.230E-03 0.189E-03
-.716E+02 0.434E+02 0.553E+02 0.762E+02 -.459E+02 -.570E+02 -.458E+01 0.248E+01 0.155E+01 -.174E-04 0.120E-03 0.894E-04
0.340E+02 0.532E+02 0.735E+02 -.383E+02 -.557E+02 -.758E+02 0.428E+01 0.245E+01 0.238E+01 0.335E-03 0.382E-04 -.986E-05
0.385E+02 0.844E+02 0.172E+02 -.425E+02 -.873E+02 -.190E+02 0.406E+01 0.302E+01 0.175E+01 0.333E-03 0.303E-04 0.220E-03
-.127E+02 0.548E+02 -.700E+02 0.124E+02 -.546E+02 0.755E+02 0.295E+00 -.291E+00 -.558E+01 0.173E-03 0.579E-03 0.451E-03
-.679E+02 0.706E+02 0.961E+01 0.725E+02 -.733E+02 -.108E+02 -.459E+01 0.262E+01 0.125E+01 -.309E-04 0.142E-03 0.256E-03
0.765E+01 -.694E+02 0.234E+02 -.411E+01 0.728E+02 -.264E+02 -.352E+01 -.307E+01 0.304E+01 0.640E-03 0.133E-02 -.226E-03
0.810E+02 -.227E+02 0.311E+02 -.855E+02 0.229E+02 -.340E+02 0.448E+01 0.431E-01 0.306E+01 -.886E-03 0.875E-03 -.310E-03
0.409E+02 -.485E+02 -.635E+02 -.420E+02 0.506E+02 0.687E+02 0.109E+01 -.217E+01 -.498E+01 -.106E-03 0.949E-03 0.913E-03
0.257E+02 -.234E+01 -.833E+02 -.258E+02 0.443E+01 0.883E+02 0.136E+00 -.197E+01 -.503E+01 0.381E-03 0.222E-04 0.138E-02
-.152E+02 0.713E+02 -.216E+02 0.192E+02 -.747E+02 0.212E+02 -.418E+01 0.331E+01 0.888E+00 0.121E-02 -.911E-03 0.694E-03
0.696E+02 0.583E+02 -.136E+02 -.741E+02 -.616E+02 0.131E+02 0.437E+01 0.316E+01 0.763E+00 -.500E-03 -.967E-03 0.655E-03
0.241E+03 0.786E+02 0.315E+03 -.231E+03 -.639E+02 -.342E+03 -.860E+01 -.152E+02 0.282E+02 0.573E-02 0.929E-03 -.238E-02
-----------------------------------------------------------------------------------------------
0.209E+02 0.729E+00 -.367E+02 0.369E-12 -.263E-12 -.171E-12 -.209E+02 -.734E+00 0.366E+02 0.339E-01 0.938E-02 0.298E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93168 7.34262 7.28129 -0.738910 -0.269649 -0.572476
8.33099 9.18936 6.50202 -0.001269 -0.160546 -0.039984
8.70034 7.25558 9.34172 -0.175743 0.073989 -0.269049
9.12401 5.86141 6.53113 0.215488 -0.047286 -0.018561
4.59931 6.98404 7.96326 -0.315302 -0.112255 -0.276756
9.64045 9.81080 6.54323 -0.078556 -0.059976 0.044726
7.57259 9.52077 5.31169 -0.008287 0.131833 -0.039257
10.14399 7.32277 9.61715 -0.238679 0.023584 -0.053732
7.95740 7.95921 10.37732 -0.058819 -0.017311 -0.036255
9.17864 5.85043 5.07717 0.062945 -0.026181 -0.042257
9.08552 4.53182 7.11214 0.007149 -0.015033 0.041220
4.10137 8.32389 8.04304 -0.192647 -0.552586 -0.423635
4.55322 6.08588 9.06003 0.051713 -0.142880 -0.195500
9.54131 10.91150 6.48911 0.012189 0.012987 0.047414
10.17989 9.55928 7.46617 0.001867 -0.010865 0.051106
10.26485 9.49676 5.68107 0.086264 0.022393 0.007010
7.39603 10.60985 5.27606 -0.052750 0.081124 -0.091614
6.61654 8.97958 5.31716 -0.018846 0.085784 -0.083556
8.11914 9.22789 4.39155 -0.029061 0.086443 -0.107480
5.50099 6.40036 6.42185 0.555613 1.111697 -0.674006
3.02757 5.84184 5.81061 0.270762 0.141236 0.375964
10.73054 6.81513 8.84677 0.003769 -0.072393 -0.212112
10.55640 8.35152 9.74980 -0.213319 -0.043118 -0.152475
10.35400 6.80178 10.57855 -0.167461 0.004419 -0.118005
8.11916 7.46695 11.35809 0.028180 -0.018151 -0.047312
6.88359 7.91849 10.16215 -0.169819 0.042080 0.045612
8.23820 9.02831 10.51557 0.007491 -0.071188 -0.125600
9.21232 6.88095 4.68885 0.012506 -0.050097 -0.012378
10.10919 5.34171 4.76767 0.026234 -0.037907 -0.089428
8.32145 5.33905 4.59888 0.001415 -0.020593 0.042994
8.24138 3.90991 6.74607 0.017145 0.031646 -0.003246
9.02213 4.59693 8.20944 0.007682 -0.008411 -0.028367
10.01927 4.00104 6.85134 0.025693 -0.073321 0.013763
4.79884 8.94726 7.46261 0.026622 0.274838 0.065779
3.17388 8.33257 7.43648 -0.042717 0.276484 0.211182
3.89448 8.73940 9.03843 0.028366 -0.039531 0.244268
4.52775 6.50547 10.08452 0.019290 0.115194 -0.052445
5.41585 5.40651 8.89805 -0.137239 -0.107321 0.492624
3.66308 5.44606 8.92514 -0.114740 -0.132263 0.254302
6.12836 6.93704 5.82193 1.285781 -0.426870 1.827521
-----------------------------------------------------------------------------------
total drift: 0.013706 0.004097 -0.016294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.1377170376 eV
energy without entropy= -203.1394430540 energy(sigma->0) = -203.13829238
d Force = 0.2099218E+00[ 0.157E+00, 0.263E+00] d Energy = 0.2216020E+00-0.117E-01
d Force =-0.2461417E+02[-0.260E+02,-0.233E+02] d Ewald =-0.2451064E+02-0.104E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.501E+00 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.4160
eigenvalue spectrum of G is126.8281 11.1243 4.0531 4.0531 0.4303 0.2904 0.2904 0.2582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6417146E-01 (-0.1439720E+02)
number of electron 97.9999971 magnetization
augmentation part 10.2639425 magnetization
free energy = -0.203073537645E+03 energy without entropy= -0.202980168369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9120119E+00 (-0.1617028E+01)
number of electron 97.9999970 magnetization
augmentation part 10.3125219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4740
0.4740
free energy = -0.203985549587E+03 energy without entropy= -0.203945936154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9010567E-01 (-0.6980414E+00)
number of electron 97.9999971 magnetization
augmentation part 10.4210378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3271
0.5093 0.1448
free energy = -0.204075655253E+03 energy without entropy= -0.204096085473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5243850E+00 (-0.1345996E+00)
number of electron 97.9999970 magnetization
augmentation part 10.3257025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5647
0.7688 0.7688 0.1565
free energy = -0.203551270224E+03 energy without entropy= -0.203499705125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1097202E+00 (-0.3308641E-01)
number of electron 97.9999970 magnetization
augmentation part 10.2871001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
1.0220 1.0220 0.5619 0.1615
free energy = -0.203441549982E+03 energy without entropy= -0.203443078491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4161120E-02 (-0.7043523E-01)
number of electron 97.9999970 magnetization
augmentation part 10.2879777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
0.9807 0.9807 0.5979 0.1606 0.0995
free energy = -0.203445711102E+03 energy without entropy= -0.203355412257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3823262E-01 (-0.1448893E-01)
number of electron 97.9999970 magnetization
augmentation part 10.2975562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
0.9343 0.9343 0.7599 0.1605 0.2118 0.2118
free energy = -0.203407478482E+03 energy without entropy= -0.203344597059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6331669E-03 (-0.1118700E-01)
number of electron 97.9999971 magnetization
augmentation part 10.2991558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5886
1.1711 1.1711 0.5306 0.5306 0.4114 0.1631 0.1421
free energy = -0.203406845315E+03 energy without entropy= -0.203372489093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7820276E-02 (-0.7367794E-02)
number of electron 97.9999970 magnetization
augmentation part 10.2870548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
1.2390 1.2390 0.7903 0.7903 0.4333 0.1964 0.1699 0.1572
free energy = -0.203414665591E+03 energy without entropy= -0.203348692996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6019730E-02 (-0.6879811E-02)
number of electron 97.9999970 magnetization
augmentation part 10.2952167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
1.9508 0.9010 0.9010 0.9224 0.5618 0.2416 0.1542 0.1644 0.1970
free energy = -0.203408645862E+03 energy without entropy= -0.203369894554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8366263E-03 (-0.1722949E-02)
number of electron 97.9999970 magnetization
augmentation part 10.2998764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.0798 0.9184 0.9184 0.9919 0.5835 0.5835 0.2808 0.1552 0.1671 0.1868
free energy = -0.203409482488E+03 energy without entropy= -0.203368985330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3401403E-03 (-0.7341431E-03)
number of electron 97.9999970 magnetization
augmentation part 10.2927653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.1421 1.2259 1.2259 0.9119 0.9119 0.6310 0.4676 0.2691 0.1548 0.1666
0.1901
free energy = -0.203409822628E+03 energy without entropy= -0.203365005068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6465445E-03 (-0.9828273E-03)
number of electron 97.9999970 magnetization
augmentation part 10.2968976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
2.2569 1.3760 1.3063 0.9717 0.9717 0.6850 0.6850 0.4838 0.2657 0.1548
0.1666 0.1905
free energy = -0.203410469173E+03 energy without entropy= -0.203381008735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4958475E-03 (-0.2035791E-03)
number of electron 97.9999970 magnetization
augmentation part 10.2968031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
2.2763 2.2763 0.9780 0.9780 1.0106 0.8188 0.8188 0.6401 0.4746 0.2659
0.1548 0.1666 0.1905
free energy = -0.203409973325E+03 energy without entropy= -0.203377262670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1585915E-03 (-0.1888524E-03)
number of electron 97.9999970 magnetization
augmentation part 10.2959863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8661
2.3002 2.3002 0.9552 0.9552 1.0316 1.0316 0.8279 0.8279 0.6425 0.4751
0.2660 0.1548 0.1666 0.1905
free energy = -0.203410131917E+03 energy without entropy= -0.203370240753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2280463E-03 (-0.4872200E-04)
number of electron 97.9999970 magnetization
augmentation part 10.2958916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9021
2.2936 2.2936 1.3498 1.3498 0.9754 0.9754 0.7865 0.7865 0.8125 0.6549
0.4754 0.2660 0.1548 0.1666 0.1905
free energy = -0.203410359963E+03 energy without entropy= -0.203371939287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1356075E-03 (-0.5964878E-05)
number of electron 97.9999970 magnetization
augmentation part 10.2960018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
2.5711 2.5711 1.5068 1.5068 0.9456 0.9456 0.9392 0.9392 0.8349 0.8349
0.6509 0.4755 0.2660 0.1548 0.1666 0.1905
free energy = -0.203410495570E+03 energy without entropy= -0.203373081134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1548175E-03 (-0.2432024E-05)
number of electron 97.9999970 magnetization
augmentation part 10.2959475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
3.5006 2.5218 1.4659 1.4659 0.9713 0.9713 1.1818 1.1818 0.8252 0.8252
0.8526 0.6565 0.4755 0.2660 0.1548 0.1666 0.1905
free energy = -0.203410650388E+03 energy without entropy= -0.203373544533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1035039E-03 (-0.9699621E-05)
number of electron 97.9999970 magnetization
augmentation part 10.2960348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
4.2643 2.4503 1.6847 1.6847 1.5002 0.9664 0.9664 1.1110 0.8363 0.8363
0.8668 0.8668 0.6544 0.4754 0.2660 0.1548 0.1666 0.1905
free energy = -0.203410753892E+03 energy without entropy= -0.203372558194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7197918E-04 (-0.1350906E-05)
number of electron 97.9999970 magnetization
augmentation part 10.2958903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
4.7779 2.3617 1.9823 1.9823 1.3065 1.3065 0.9719 0.9719 1.0975 0.8297
0.8297 0.8416 0.8416 0.6561 0.4754 0.2660 0.1548 0.1666 0.1905
free energy = -0.203410825871E+03 energy without entropy= -0.203372497547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2915726E-04 (-0.4427056E-05)
number of electron 97.9999970 magnetization
augmentation part 10.2961022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
5.6384 2.5746 1.8975 1.8975 1.5271 1.5271 0.9756 0.9756 1.0868 1.0106
1.0106 0.8340 0.8340 0.8105 0.6563 0.4754 0.2660 0.1548 0.1666 0.1905
free energy = -0.203410855028E+03 energy without entropy= -0.203373591325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1600094E-04 (-0.8055278E-06)
number of electron 97.9999970 magnetization
augmentation part 10.2960040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
6.9181 2.9369 2.3248 1.7538 1.7538 1.2918 1.2918 0.9736 0.9736 1.0048
1.0048 0.8354 0.8354 0.8173 0.8173 0.6562 0.4754 0.2660 0.1548 0.1666
0.1905
free energy = -0.203410871029E+03 energy without entropy= -0.203373238266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1096963E-04 (-0.1968874E-06)
number of electron 97.9999970 magnetization
augmentation part 10.2959921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
7.3945 3.0840 2.4961 1.8195 1.8195 1.3119 1.3119 0.9745 0.9745 1.0186
1.0186 0.8289 0.8289 0.9148 0.9148 0.7864 0.6566 0.4754 0.2660 0.1548
0.1666 0.1905
free energy = -0.203410881999E+03 energy without entropy= -0.203373098724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4392205E-05 (-0.7004179E-07)
number of electron 97.9999970 magnetization
augmentation part 10.2959921 magnetization
free energy = -0.203410886391E+03 energy without entropy= -0.203373165922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0373 2 -72.6815 3 -72.7823 4 -72.6634 5 -73.2727
6 -58.6788 7 -58.2843 8 -58.7161 9 -58.7106 10 -58.4855
11 -58.5602 12 -58.9643 13 -59.0606 14 -41.2794 15 -41.5265
16 -41.2232 17 -41.0412 18 -40.9654 19 -40.9981 20 -42.0815
21 -39.5388 22 -41.4549 23 -41.2835 24 -41.3656 25 -41.3625
26 -41.6217 27 -41.2772 28 -41.4056 29 -41.2781 30 -41.0189
31 -41.1669 32 -41.3793 33 -41.3062 34 -41.7216 35 -41.8165
36 -41.7295 37 -41.8815 38 -41.7974 39 -42.0784 40 -78.7635
E-fermi : -4.3739 XC(G=0): -1.3487 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6659 2.00000
2 -25.5833 2.00000
3 -25.4936 2.00000
4 -25.4782 2.00000
5 -25.3274 2.00000
6 -22.3491 2.00000
7 -22.0241 2.00000
8 -21.6472 2.00000
9 -21.4607 2.00000
10 -21.3996 2.00000
11 -17.6673 2.00000
12 -16.9436 2.00000
13 -16.8894 2.00000
14 -16.8333 2.00000
15 -14.7814 2.00000
16 -14.4244 2.00000
17 -14.3532 2.00000
18 -14.2344 2.00000
19 -12.2340 2.00000
20 -11.1300 2.00000
21 -11.0419 2.00000
22 -10.9941 2.00000
23 -10.9597 2.00000
24 -10.7663 2.00000
25 -10.5028 2.00000
26 -10.4425 2.00000
27 -10.4185 2.00000
28 -10.2832 2.00000
29 -10.2551 2.00000
30 -10.2050 2.00000
31 -9.5218 2.00000
32 -9.3729 2.00000
33 -9.0564 2.00000
34 -8.9582 2.00000
35 -8.8826 2.00000
36 -8.8599 2.00000
37 -8.7814 2.00000
38 -8.4122 2.00000
39 -8.3479 2.00000
40 -8.2193 2.00000
41 -7.3582 2.00000
42 -7.0998 2.00000
43 -6.9349 2.00000
44 -5.8456 2.00000
45 -5.2805 2.00000
46 -4.6207 2.07089
47 -4.5238 1.95176
48 -4.5015 1.87245
49 -4.4676 1.70418
50 -4.2972 0.40072
51 -2.7619 -0.00000
52 -0.4176 -0.00000
53 -0.0079 -0.00000
54 0.0284 -0.00000
55 0.2132 -0.00000
56 0.3338 -0.00000
57 0.4147 -0.00000
58 0.5426 -0.00000
59 0.6094 -0.00000
60 0.7258 -0.00000
61 0.7536 -0.00000
62 0.8331 -0.00000
63 0.9177 -0.00000
64 0.9979 0.00000
65 1.0726 0.00000
66 1.0837 0.00000
67 1.2357 0.00000
68 1.3095 0.00000
69 1.3305 0.00000
70 1.3526 0.00000
71 1.3774 0.00000
72 1.4600 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
-25.085 0.036 0.014 0.014 -0.001 7.592 -0.018 -0.006
0.036 -25.071 0.003 -0.002 -0.008 -0.018 7.586 -0.002
0.014 0.003 -25.108 0.036 0.044 -0.006 -0.002 7.603
0.014 -0.002 0.036 -25.136 0.053 -0.007 0.001 -0.017
-0.001 -0.008 0.044 0.053 -25.080 0.001 0.004 -0.021
7.592 -0.018 -0.006 -0.007 0.001 2.401 0.006 0.003
-0.018 7.586 -0.002 0.001 0.004 0.006 2.404 0.001
-0.006 -0.002 7.603 -0.017 -0.021 0.003 0.001 2.395
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0.001 0.004 -0.021 -0.025 7.590 -0.000 -0.001 0.009
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0.002 -0.000 0.009 0.014 -0.016 0.005 0.001 -0.006
total augmentation occupancy for first ion, spin component: 1
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0.168 -0.172 0.004 0.002 -0.061 0.339 -0.345 -0.036 0.017 -0.223 0.017 0.014 3.886 -0.044 -0.243 -1.208
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0.049 0.001 0.023 0.079 0.009 0.059 -0.002 0.022 0.075 0.047 -0.133 -0.016 0.101 -0.121 -0.807 -0.039
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3017.36081 1676.01711 2322.40368 -116.77481 -280.43898 -47.21723
Hartree 4412.79658 3071.48939 3666.93211 -79.57284 -177.72972 -57.98397
E(xc) -385.37516 -385.07150 -384.85480 -0.06969 -0.32311 0.01045
Local -8501.84205 -5831.09975 -7061.35013 202.02821 443.98663 105.01341
n-local -116.49797 -113.84268 -116.04757 -0.59070 -1.98460 4.06274
augment 193.07640 193.03708 193.30188 -0.53001 0.54397 0.26513
Kinetic 1359.14486 1372.23572 1359.26330 -6.70678 14.20427 -9.85898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2286578 -5.1267738 -8.2436810 -2.2166186 -1.7415397 -5.7084460
in kB -4.3810211 -2.4337780 -3.9134337 -1.0522714 -0.8267424 -2.7099090
external PRESSURE = -3.5760776 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
-----------------------------------------------------------------------------------------------
0.716E+02 0.573E+01 -.124E+03 -.682E+02 -.733E+01 0.120E+03 -.363E+01 0.141E+01 0.388E+01 0.727E-02 0.210E-02 -.363E-02
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0.170E+03 0.571E+02 0.221E+02 -.158E+03 -.654E+02 -.469E+02 -.123E+02 0.820E+01 0.244E+02 0.120E-02 0.264E-03 0.258E-03
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0.384E+02 0.848E+02 0.171E+02 -.424E+02 -.878E+02 -.189E+02 0.405E+01 0.301E+01 0.175E+01 0.236E-03 0.209E-03 -.190E-04
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0.964E+01 -.703E+02 0.239E+02 -.636E+01 0.736E+02 -.267E+02 -.326E+01 -.321E+01 0.300E+01 0.327E-03 0.485E-03 -.147E-03
0.806E+02 -.225E+02 0.306E+02 -.847E+02 0.227E+02 -.332E+02 0.433E+01 -.590E-01 0.289E+01 -.261E-03 0.390E-03 -.749E-04
0.419E+02 -.489E+02 -.625E+02 -.430E+02 0.509E+02 0.673E+02 0.117E+01 -.219E+01 -.479E+01 -.318E-04 0.362E-03 0.315E-03
0.259E+02 -.194E+01 -.839E+02 -.261E+02 0.405E+01 0.891E+02 0.117E+00 -.195E+01 -.509E+01 0.106E-03 -.107E-04 0.472E-03
-.142E+02 0.724E+02 -.231E+02 0.182E+02 -.759E+02 0.228E+02 -.409E+01 0.347E+01 0.686E+00 0.397E-03 -.320E-03 0.205E-03
0.702E+02 0.578E+02 -.127E+02 -.747E+02 -.610E+02 0.122E+02 0.434E+01 0.310E+01 0.803E+00 -.113E-03 -.318E-03 0.296E-03
0.267E+03 0.905E+02 0.326E+03 -.256E+03 -.774E+02 -.353E+03 -.992E+01 -.136E+02 0.280E+02 0.362E-02 0.650E-03 -.842E-03
-----------------------------------------------------------------------------------------------
0.232E+02 -.471E+00 -.367E+02 0.171E-12 -.568E-13 0.284E-12 -.232E+02 0.459E+00 0.367E+02 0.178E-01 0.743E-02 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.88106 7.32517 7.24297 -0.182279 -0.189175 -0.069301
8.32844 9.17863 6.50097 0.043595 0.006415 -0.190081
8.68843 7.25563 9.33013 -0.165440 0.067105 -0.217321
9.13419 5.85874 6.53088 0.113512 0.070254 -0.027416
4.63514 7.00062 8.00388 0.031069 -0.085243 -0.442221
9.63996 9.80954 6.54556 -0.078257 -0.097180 0.060905
7.57226 9.52575 5.30817 -0.048584 0.138465 -0.038034
10.13442 7.32265 9.60722 -0.158102 -0.147667 -0.137534
7.95419 7.95835 10.37375 -0.239701 -0.115533 -0.069196
9.18036 5.84841 5.07549 0.129474 -0.060786 0.018999
9.08685 4.53118 7.11172 0.034646 -0.013856 0.051621
4.11859 8.32007 8.06105 -0.539395 -0.019312 -0.305017
4.56466 6.09334 9.08057 0.031993 -0.299357 -0.070505
9.54471 10.91562 6.49338 -0.045602 -0.153582 0.042880
10.18400 9.56158 7.46973 -0.069162 -0.026988 -0.012633
10.27057 9.49795 5.68281 0.004976 0.040070 0.077431
7.38929 10.61765 5.26949 0.006596 -0.044095 -0.043616
6.61545 8.98291 5.31127 0.018717 0.149663 -0.101643
8.11615 9.23041 4.38485 -0.037458 0.124182 -0.050062
5.49433 6.43192 6.38345 0.830057 1.058120 -0.246134
2.94905 5.76800 5.66292 0.187669 0.079288 0.228199
10.73505 6.81224 8.84062 -0.157403 0.020547 -0.112006
10.54765 8.34949 9.74393 -0.230701 -0.005097 -0.166798
10.34835 6.80247 10.57336 -0.235376 0.045322 -0.215294
8.11996 7.46770 11.35738 0.039845 -0.012485 -0.118501
6.87323 7.92217 10.16819 -0.009268 0.040537 0.053876
8.23834 9.02405 10.51047 0.026468 0.000496 -0.124280
9.21188 6.87961 4.68941 0.027759 -0.037851 -0.023788
10.11040 5.34010 4.76442 0.017369 -0.043332 -0.126895
8.32021 5.33887 4.60143 0.001678 -0.046160 0.017486
8.24206 3.91044 6.74592 -0.002212 0.013370 -0.016388
9.02185 4.59718 8.20932 0.016179 -0.007977 -0.040300
10.01966 3.99837 6.85215 0.027197 -0.099643 0.022094
4.78592 8.97751 7.47166 0.014212 0.088949 0.154147
3.17560 8.34095 7.45525 0.164324 0.074347 0.308072
3.88968 8.75463 9.05348 0.121261 -0.136067 0.074377
4.54022 6.50281 10.10485 -0.055722 0.167485 0.095440
5.40902 5.38536 8.95196 -0.090015 -0.017171 0.330667
3.66878 5.46033 8.93425 -0.187054 -0.084565 0.235588
6.23567 6.93330 5.89679 0.643135 -0.441490 1.193185
-----------------------------------------------------------------------------------
total drift: 0.013778 -0.004417 -0.012395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.4108863910 eV
energy without entropy= -203.3731659224 energy(sigma->0) = -203.39831290
d Force = 0.2584475E+00[ 0.170E+00, 0.347E+00] d Energy = 0.2731694E+00-0.147E-01
d Force =-0.5327897E+02[-0.557E+02,-0.509E+02] d Ewald =-0.5312267E+02-0.156E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.287E+00 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.2460
eigenvalue spectrum of G is131.6253 14.7464 2.5403 2.3844 2.3844 0.3375 0.3375 0.4288 0.4288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6488254E-01 (-0.2183827E+01)
number of electron 97.9999951 magnetization
augmentation part 10.3249767 magnetization
free energy = -0.203475764544E+03 energy without entropy= -0.203411489332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4666386E+00 (-0.4090624E+00)
number of electron 97.9999950 magnetization
augmentation part 10.2578234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1873
0.1873
free energy = -0.203942403101E+03 energy without entropy= -0.203994263818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3656388E+00 (-0.2280178E+00)
number of electron 97.9999951 magnetization
augmentation part 10.3712635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2233
0.3322 0.1145
free energy = -0.203576764340E+03 energy without entropy= -0.203572985953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5941821E-01 (-0.5862706E-01)
number of electron 97.9999951 magnetization
augmentation part 10.3033181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2449
0.3155 0.3155 0.1035
free energy = -0.203517346131E+03 energy without entropy= -0.203482485514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9946282E-02 (-0.1305623E-01)
number of electron 97.9999951 magnetization
augmentation part 10.3132232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4068
0.6615 0.6615 0.1042 0.2002
free energy = -0.203507399850E+03 energy without entropy= -0.203476939823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1444847E-01 (-0.2203976E-01)
number of electron 97.9999951 magnetization
augmentation part 10.3118171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4007
1.1362 0.3036 0.3036 0.1043 0.1557
free energy = -0.203521848320E+03 energy without entropy= -0.203445432530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1465830E-01 (-0.1052861E-01)
number of electron 97.9999951 magnetization
augmentation part 10.3150823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4620
1.3061 0.5079 0.5079 0.2000 0.1040 0.1462
free energy = -0.203507190018E+03 energy without entropy= -0.203437786835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4552683E-02 (-0.1292659E-01)
number of electron 97.9999951 magnetization
augmentation part 10.3142487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5499
1.6172 1.0619 0.3708 0.3708 0.1040 0.1783 0.1463
free energy = -0.203511742702E+03 energy without entropy= -0.203490045409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5757809E-02 (-0.1899913E-02)
number of electron 97.9999951 magnetization
augmentation part 10.3123394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
2.2218 0.9645 0.9645 0.3713 0.3713 0.1040 0.1770 0.1470
free energy = -0.203505984893E+03 energy without entropy= -0.203456797613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1829984E-02 (-0.3567844E-03)
number of electron 97.9999951 magnetization
augmentation part 10.3125337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
2.1712 1.1088 1.1088 0.8572 0.3695 0.3695 0.1040 0.1771 0.1469
free energy = -0.203507814877E+03 energy without entropy= -0.203453152113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3022473E-04 (-0.1048248E-03)
number of electron 97.9999951 magnetization
augmentation part 10.3133290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
2.4139 1.3133 1.3133 0.7525 0.7525 0.3690 0.3690 0.1040 0.1771 0.1469
free energy = -0.203507845101E+03 energy without entropy= -0.203458045124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1108382E-03 (-0.9378968E-05)
number of electron 97.9999951 magnetization
augmentation part 10.3129566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
2.4543 1.4502 1.4502 0.9680 0.8314 0.8314 0.3691 0.3691 0.1040 0.1771
0.1469
free energy = -0.203507955939E+03 energy without entropy= -0.203458199343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3272132E-04 (-0.1233678E-04)
number of electron 97.9999951 magnetization
augmentation part 10.3133762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
2.6098 2.0345 1.1972 1.1972 1.0429 0.7857 0.7857 0.3690 0.3690 0.1040
0.1771 0.1469
free energy = -0.203507988661E+03 energy without entropy= -0.203457030665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2358655E-04 (-0.6208720E-05)
number of electron 97.9999951 magnetization
augmentation part 10.3130022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9268
2.6576 2.3209 1.3345 1.3345 0.7934 0.7934 0.8240 0.8240 0.3690 0.3690
0.1040 0.1771 0.1469
free energy = -0.203508012247E+03 energy without entropy= -0.203457659772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2773867E-04 (-0.8797487E-06)
number of electron 97.9999951 magnetization
augmentation part 10.3131807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
2.6894 2.3233 1.5928 1.5928 1.0175 1.0175 0.8398 0.8398 0.7647 0.3690
0.3690 0.1040 0.1771 0.1469
free energy = -0.203508039986E+03 energy without entropy= -0.203457691641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3287827E-04 (-0.8845734E-06)
number of electron 97.9999951 magnetization
augmentation part 10.3130317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
3.4036 2.6308 1.7513 1.5623 1.1707 1.1707 0.8862 0.8244 0.8244 0.7276
0.3690 0.3690 0.1040 0.1771 0.1469
free energy = -0.203508072864E+03 energy without entropy= -0.203457830000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2160145E-04 (-0.6389369E-06)
number of electron 97.9999951 magnetization
augmentation part 10.3131741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
3.5822 2.5965 1.6914 1.6914 1.3762 0.3690 0.3690 0.1040 0.1469 0.1771
1.0767 1.0767 1.0354 0.8183 0.8183 0.6942
free energy = -0.203508094466E+03 energy without entropy= -0.203457846433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 18) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1062517E-04 (-0.2017638E-06)
number of electron 97.9999951 magnetization
augmentation part 10.3131216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
5.4279 2.7590 2.4822 1.6460 1.6460 0.3690 0.3690 0.1040 0.1771 0.1469
1.1515 1.1515 0.8180 0.8180 0.9433 0.9433 0.6899
free energy = -0.203508105091E+03 energy without entropy= -0.203457896898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 19) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.8579845E-05 (-0.1358047E-06)
number of electron 97.9999951 magnetization
augmentation part 10.3131216 magnetization
free energy = -0.203508113671E+03 energy without entropy= -0.203457827519E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0547 2 -72.7145 3 -72.8092 4 -72.6597 5 -73.1860
6 -58.6882 7 -58.3056 8 -58.7376 9 -58.7266 10 -58.4907
11 -58.5711 12 -58.9026 13 -59.0216 14 -41.3091 15 -41.5779
16 -41.2462 17 -41.1145 18 -41.0277 19 -41.0210 20 -42.5828
21 -39.5402 22 -41.6148 23 -41.2284 24 -41.4031 25 -41.3774
26 -41.7701 27 -41.1972 28 -41.3707 29 -41.3025 30 -40.9872
31 -41.1677 32 -41.4037 33 -41.3159 34 -41.6069 35 -41.8524
36 -41.8068 37 -41.7277 38 -41.7343 39 -42.0158 40 -78.8331
E-fermi : -4.3820 XC(G=0): -1.3471 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6867 2.00000
2 -25.6308 2.00000
3 -25.5143 2.00000
4 -25.4990 2.00000
5 -25.3457 2.00000
6 -22.5228 2.00000
7 -22.0021 2.00000
8 -21.6882 2.00000
9 -21.4839 2.00000
10 -21.4182 2.00000
11 -17.5764 2.00000
12 -16.9703 2.00000
13 -16.9006 2.00000
14 -16.8829 2.00000
15 -14.8132 2.00000
16 -14.3929 2.00000
17 -14.3669 2.00000
18 -14.2549 2.00000
19 -12.2889 2.00000
20 -11.1112 2.00000
21 -10.9941 2.00000
22 -10.9798 2.00000
23 -10.9610 2.00000
24 -10.7306 2.00000
25 -10.5103 2.00000
26 -10.4551 2.00000
27 -10.4314 2.00000
28 -10.2972 2.00000
29 -10.2685 2.00000
30 -10.2082 2.00000
31 -9.6836 2.00000
32 -9.3796 2.00000
33 -9.0876 2.00000
34 -8.8856 2.00000
35 -8.8624 2.00000
36 -8.8566 2.00000
37 -8.7940 2.00000
38 -8.5231 2.00000
39 -8.3384 2.00000
40 -8.2957 2.00000
41 -7.3880 2.00000
42 -7.1471 2.00000
43 -6.9953 2.00000
44 -5.9060 2.00000
45 -5.3095 2.00000
46 -4.6332 2.07062
47 -4.5224 1.92142
48 -4.5071 1.86225
49 -4.4716 1.68049
50 -4.3147 0.46522
51 -2.6868 -0.00000
52 -0.4187 -0.00000
53 -0.0068 -0.00000
54 0.0327 -0.00000
55 0.2088 -0.00000
56 0.3337 -0.00000
57 0.4133 -0.00000
58 0.5454 -0.00000
59 0.6100 -0.00000
60 0.7280 -0.00000
61 0.7562 -0.00000
62 0.8526 -0.00000
63 0.9219 -0.00000
64 0.9957 0.00000
65 1.0776 0.00000
66 1.0881 0.00000
67 1.2323 0.00000
68 1.3077 0.00000
69 1.3366 0.00000
70 1.3502 0.00000
71 1.3724 0.00000
72 1.4639 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
-25.102 0.040 0.014 0.016 -0.001 7.601 -0.020 -0.006
0.040 -25.086 0.004 -0.003 -0.009 -0.020 7.594 -0.002
0.014 0.004 -25.119 0.038 0.040 -0.006 -0.002 7.610
0.016 -0.003 0.038 -25.146 0.056 -0.008 0.001 -0.018
-0.001 -0.009 0.040 0.056 -25.097 0.001 0.005 -0.019
7.601 -0.020 -0.006 -0.008 0.001 2.398 0.007 0.003
-0.020 7.594 -0.002 0.001 0.005 0.007 2.400 0.001
-0.006 -0.002 7.610 -0.018 -0.019 0.003 0.001 2.392
-0.008 0.001 -0.018 7.622 -0.027 0.003 -0.002 0.005
0.001 0.005 -0.019 -0.027 7.599 -0.000 -0.002 0.009
-0.000 0.000 -0.001 0.001 -0.002 -0.001 -0.002 -0.001
0.001 -0.002 0.002 -0.007 0.007 0.001 0.004 0.000
-0.009 0.010 -0.001 -0.000 -0.002 0.003 -0.001 -0.000
-0.000 0.002 0.012 -0.010 0.000 0.001 0.001 -0.008
0.001 -0.000 0.006 0.010 -0.010 0.003 0.001 -0.004
-0.014 0.014 -0.001 -0.000 -0.003 0.004 -0.001 -0.000
-0.000 0.002 0.020 -0.015 0.000 0.001 0.002 -0.013
0.002 -0.000 0.009 0.015 -0.016 0.005 0.001 -0.006
total augmentation occupancy for first ion, spin component: 1
2.001 -0.002 0.000 0.000 0.000 0.012 -0.008 0.002 0.003 -0.000 -0.001 -0.002 0.166 -0.001 -0.082 -0.100
-0.002 2.001 0.000 -0.000 0.001 -0.008 0.010 0.000 -0.001 0.004 -0.000 0.001 -0.174 -0.009 -0.001 0.106
0.000 0.000 2.000 -0.001 0.001 0.002 0.000 0.007 0.003 0.005 -0.004 -0.002 0.005 0.038 -0.036 -0.002
0.000 -0.000 -0.001 2.000 -0.001 0.003 -0.001 0.003 0.008 0.003 -0.006 0.005 0.001 0.086 -0.129 0.001
0.000 0.001 0.001 -0.001 2.001 -0.000 0.004 0.005 0.003 0.010 -0.006 -0.006 -0.061 0.022 -0.016 0.038
0.012 -0.008 0.002 0.003 -0.000 0.087 -0.032 0.024 0.027 -0.005 -0.014 -0.003 0.329 -0.002 -0.199 -0.101
-0.008 0.010 0.000 -0.001 0.004 -0.032 0.077 -0.005 0.002 0.020 0.009 -0.003 -0.344 0.016 -0.018 0.106
0.002 0.000 0.007 0.003 0.005 0.024 -0.005 0.080 0.042 0.028 -0.015 -0.001 -0.032 0.247 -0.061 0.012
0.003 -0.001 0.003 0.008 0.003 0.027 0.002 0.042 0.077 0.043 0.019 0.003 0.014 0.133 -0.278 -0.002
-0.000 0.004 0.005 0.003 0.010 -0.005 0.020 0.028 0.043 0.091 -0.044 -0.003 -0.220 0.070 -0.163 0.076
-0.001 -0.000 -0.004 -0.006 -0.006 -0.014 0.009 -0.015 0.019 -0.044 1.671 0.080 0.005 -0.216 0.253 -0.010
-0.002 0.001 -0.002 0.005 -0.006 -0.003 -0.003 -0.001 0.003 -0.003 0.080 0.011 0.010 -0.039 0.038 -0.002
0.166 -0.174 0.005 0.001 -0.061 0.329 -0.344 -0.032 0.014 -0.220 0.005 0.010 3.842 -0.009 -0.231 -1.192
-0.001 -0.009 0.038 0.086 0.022 -0.002 0.016 0.247 0.133 0.070 -0.216 -0.039 -0.009 3.080 0.364 0.010
-0.082 -0.001 -0.036 -0.129 -0.016 -0.199 -0.018 -0.061 -0.278 -0.163 0.253 0.038 -0.231 0.364 2.840 0.094
-0.100 0.106 -0.002 0.001 0.038 -0.101 0.106 0.012 -0.002 0.076 -0.010 -0.002 -1.192 0.010 0.094 0.396
0.001 0.008 -0.022 -0.053 -0.012 -0.003 0.006 -0.073 -0.030 -0.018 0.114 0.016 0.010 -0.949 -0.153 -0.005
0.051 0.001 0.022 0.083 0.009 0.062 -0.001 0.021 0.082 0.050 -0.124 -0.014 0.094 -0.153 -0.850 -0.036
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3042.17953 1664.82103 2337.89608 -122.13295 -276.42517 -57.78354
Hartree 4425.73430 3075.06531 3677.88664 -84.69415 -176.08842 -68.57213
E(xc) -385.56292 -385.36657 -385.07943 -0.07607 -0.31940 0.00427
Local -8537.06385 -5825.59263 -7087.02689 212.63886 438.81671 125.42961
n-local -117.19392 -114.82164 -116.46356 -0.73136 -1.58673 4.57758
augment 193.13449 193.36055 193.43660 -0.51890 0.48555 0.20863
Kinetic 1359.02199 1374.90950 1360.06787 -6.34130 13.32231 -9.71906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6425155 -5.5165792 -7.1748205 -1.8558757 -1.7951446 -5.8546477
in kB -3.6280489 -2.6188261 -3.4060251 -0.8810199 -0.8521896 -2.7793137
external PRESSURE = -3.2176334 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
-----------------------------------------------------------------------------------------------
0.653E+02 0.208E+01 -.125E+03 -.617E+02 -.353E+01 0.121E+03 -.372E+01 0.137E+01 0.401E+01 0.272E-02 0.479E-02 0.236E-02
-.344E+02 -.256E+03 0.271E+02 0.275E+02 0.255E+03 -.151E+02 0.694E+01 0.102E+01 -.120E+02 0.700E-04 0.579E-03 0.612E-03
-.581E+02 0.639E+02 -.196E+03 0.516E+02 -.804E+02 0.189E+03 0.632E+01 0.164E+02 0.631E+01 0.763E-04 -.357E-04 0.297E-03
-.218E+03 0.156E+03 0.622E+02 0.230E+03 -.143E+03 -.529E+02 -.118E+02 -.128E+02 -.923E+01 -.321E-03 0.923E-03 0.614E-03
0.168E+03 0.535E+02 0.198E+02 -.155E+03 -.609E+02 -.442E+02 -.133E+02 0.757E+01 0.242E+02 0.136E-02 0.865E-03 0.115E-02
-.208E+03 -.198E+03 0.249E+02 0.210E+03 0.200E+03 -.250E+02 -.303E+01 -.161E+01 0.952E-01 -.147E-02 -.600E-03 0.753E-04
0.837E+02 -.187E+03 0.218E+03 -.865E+02 0.188E+03 -.221E+03 0.283E+01 -.620E+00 0.303E+01 0.122E-02 -.376E-04 0.132E-02
-.234E+03 0.436E+01 -.141E+03 0.237E+03 -.402E+01 0.141E+03 -.328E+01 0.793E-01 -.216E+00 -.132E-02 0.334E-03 -.232E-04
0.580E+02 -.907E+02 -.249E+03 -.589E+02 0.923E+02 0.251E+03 0.134E+01 -.147E+01 -.220E+01 0.904E-03 -.301E-03 -.770E-03
-.103E+03 0.976E+02 0.264E+03 0.103E+03 -.982E+02 -.267E+03 0.337E+00 0.698E+00 0.347E+01 0.216E-04 0.497E-03 -.159E-03
-.691E+02 0.280E+03 -.454E+02 0.689E+02 -.283E+03 0.466E+02 0.214E+00 0.319E+01 -.124E+01 -.243E-04 0.564E-04 0.523E-03
0.181E+03 -.165E+03 -.333E+02 -.182E+03 0.168E+03 0.337E+02 0.124E+01 -.313E+01 -.108E+01 0.582E-03 0.644E-03 0.455E-03
0.122E+03 0.147E+03 -.164E+03 -.122E+03 -.149E+03 0.167E+03 0.130E+00 0.144E+01 -.267E+01 0.625E-03 0.124E-03 0.758E-03
-.228E+02 -.942E+02 0.569E+01 0.223E+02 0.995E+02 -.589E+01 0.426E+00 -.536E+01 0.249E+00 -.152E-03 -.314E-03 0.309E-04
-.691E+02 -.302E+02 -.449E+02 0.719E+02 0.290E+02 0.497E+02 -.284E+01 0.118E+01 -.469E+01 -.305E-03 -.422E-04 -.105E-03
-.728E+02 -.165E+02 0.592E+02 0.759E+02 0.151E+02 -.632E+02 -.304E+01 0.143E+01 0.411E+01 -.310E-03 0.182E-04 0.191E-03
0.236E+02 -.919E+02 0.315E+02 -.245E+02 0.973E+02 -.318E+02 0.945E+00 -.537E+01 0.212E+00 0.189E-03 -.234E-03 0.160E-03
0.715E+02 -.200E+02 0.490E+02 -.766E+02 0.172E+02 -.492E+02 0.503E+01 0.292E+01 0.670E-01 0.408E-03 0.193E-03 0.146E-03
-.219E+02 -.150E+02 0.941E+02 0.244E+02 0.137E+02 -.985E+02 -.253E+01 0.141E+01 0.442E+01 0.424E-04 0.840E-04 0.316E-03
0.962E+02 0.655E+02 0.515E+01 -.103E+03 -.689E+02 -.873E+00 0.619E+01 0.369E+01 -.374E+01 0.403E-03 0.136E-03 0.111E-03
0.279E+02 0.155E+02 0.202E+02 -.277E+02 -.154E+02 -.200E+02 0.672E-02 0.809E-02 0.439E-01 0.857E-05 0.137E-04 -.221E-04
-.817E+02 0.307E+02 0.108E+02 0.850E+02 -.335E+02 -.153E+02 -.326E+01 0.269E+01 0.405E+01 -.258E-03 0.152E-03 0.129E-03
-.612E+02 -.607E+02 -.347E+02 0.629E+02 0.652E+02 0.352E+02 -.192E+01 -.471E+01 -.684E+00 -.254E-03 -.988E-04 -.582E-04
-.462E+02 0.331E+02 -.778E+02 0.470E+02 -.355E+02 0.822E+02 -.105E+01 0.241E+01 -.457E+01 -.216E-03 0.119E-03 -.159E-03
-.279E+01 0.183E+02 -.934E+02 0.362E+01 -.207E+02 0.980E+02 -.837E+00 0.231E+01 -.473E+01 0.826E-04 0.405E-04 -.253E-03
0.649E+02 -.159E+02 -.438E+02 -.709E+02 0.158E+02 0.428E+02 0.566E+01 0.128E+00 0.969E+00 0.311E-03 -.281E-05 -.470E-04
-.101E+02 -.795E+02 -.495E+02 0.114E+02 0.842E+02 0.500E+02 -.136E+01 -.495E+01 -.653E+00 0.660E-04 -.192E-03 -.150E-03
-.303E+02 -.355E+02 0.773E+02 0.305E+02 0.405E+02 -.793E+02 -.143E+00 -.509E+01 0.203E+01 -.179E-04 0.230E-03 0.493E-04
-.717E+02 0.435E+02 0.558E+02 0.764E+02 -.461E+02 -.575E+02 -.461E+01 0.249E+01 0.161E+01 -.417E-05 0.484E-04 -.178E-04
0.340E+02 0.535E+02 0.739E+02 -.381E+02 -.559E+02 -.762E+02 0.426E+01 0.240E+01 0.232E+01 0.339E-04 0.510E-04 -.191E-04
0.383E+02 0.847E+02 0.173E+02 -.423E+02 -.877E+02 -.190E+02 0.405E+01 0.298E+01 0.175E+01 0.925E-05 -.819E-05 0.565E-04
-.130E+02 0.548E+02 -.702E+02 0.127E+02 -.545E+02 0.758E+02 0.315E+00 -.306E+00 -.558E+01 -.123E-04 0.137E-03 0.178E-03
-.679E+02 0.709E+02 0.944E+01 0.725E+02 -.736E+02 -.107E+02 -.458E+01 0.264E+01 0.125E+01 0.186E-04 -.167E-04 0.611E-04
0.978E+01 -.702E+02 0.237E+02 -.671E+01 0.733E+02 -.264E+02 -.325E+01 -.312E+01 0.291E+01 0.229E-03 0.151E-03 0.496E-04
0.809E+02 -.216E+02 0.311E+02 -.854E+02 0.216E+02 -.339E+02 0.444E+01 -.267E-02 0.301E+01 0.372E-04 0.239E-03 0.140E-03
0.416E+02 -.491E+02 -.630E+02 -.427E+02 0.514E+02 0.684E+02 0.110E+01 -.227E+01 -.497E+01 0.923E-04 0.880E-04 0.109E-03
0.262E+02 -.171E+01 -.831E+02 -.264E+02 0.359E+01 0.878E+02 0.121E+00 -.186E+01 -.488E+01 0.125E-03 0.629E-04 0.142E-03
-.139E+02 0.726E+02 -.237E+02 0.179E+02 -.761E+02 0.234E+02 -.412E+01 0.348E+01 0.632E+00 0.225E-03 0.176E-04 0.140E-03
0.704E+02 0.571E+02 -.127E+02 -.749E+02 -.601E+02 0.121E+02 0.434E+01 0.304E+01 0.755E+00 0.633E-04 -.158E-04 0.235E-03
0.269E+03 0.936E+02 0.332E+03 -.256E+03 -.803E+02 -.361E+03 -.112E+02 -.130E+02 0.292E+02 0.176E-02 0.111E-02 0.482E-03
-----------------------------------------------------------------------------------------------
0.236E+02 -.135E+01 -.376E+02 0.284E-12 0.327E-12 0.114E-12 -.236E+02 0.133E+01 0.376E+02 0.703E-02 0.980E-02 0.911E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.87889 7.32018 7.24944 -0.097375 -0.073915 -0.038710
8.32720 9.17646 6.49248 0.009175 -0.132658 -0.016408
8.67930 7.25982 9.32147 -0.172487 -0.047041 -0.262787
9.13684 5.86258 6.52930 0.182550 -0.167152 0.048017
4.66756 7.00929 8.01524 -0.173584 0.146964 -0.230521
9.63696 9.80359 6.54809 -0.099031 -0.016873 -0.073889
7.57022 9.52985 5.30612 0.077521 0.044401 -0.107660
10.12910 7.31310 9.59503 -0.473789 0.415797 0.229166
7.94120 7.95243 10.36941 0.450246 0.211636 0.029696
9.18717 5.84484 5.07601 -0.074199 0.091316 -0.082730
9.08981 4.52965 7.11290 0.000288 0.093873 -0.048497
4.10751 8.32450 8.07180 0.232570 -0.252643 -0.632000
4.56490 6.09366 9.08407 0.098716 -0.137031 0.297533
9.54121 10.90773 6.49493 -0.044720 -0.082040 0.052726
10.17977 9.55917 7.46989 -0.045813 -0.076882 0.078945
10.27108 9.50022 5.68602 0.025603 0.005708 0.055259
7.39018 10.61717 5.26758 -0.014555 0.111546 -0.027517
6.61574 8.99074 5.30653 -0.075045 0.083662 -0.093959
8.11465 9.23748 4.38203 -0.047345 0.116852 -0.067031
5.53323 6.47105 6.39220 -0.362037 0.233331 0.527942
2.91792 5.73790 5.60283 0.156573 0.068687 0.187446
10.72432 6.81475 8.83623 0.057195 -0.201448 -0.415136
10.53553 8.35098 9.73540 -0.253259 -0.216318 -0.197190
10.33583 6.80328 10.56535 -0.198852 -0.014030 -0.190152
8.12292 7.46582 11.35248 -0.011107 -0.025324 -0.134357
6.87328 7.92360 10.16981 -0.425297 0.002559 -0.026985
8.24042 9.02471 10.50369 -0.092863 -0.232132 -0.122625
9.21360 6.87890 4.68767 0.040976 -0.130830 -0.005530
10.11191 5.33723 4.75709 0.084272 -0.076147 -0.103796
8.32083 5.33643 4.60251 0.087474 -0.006562 0.062242
8.24181 3.91147 6.74487 0.036977 0.045450 0.003417
9.02259 4.59704 8.20904 0.016882 -0.009461 -0.005155
10.02073 3.99347 6.85334 0.021834 -0.077021 0.021371
4.78510 8.98368 7.48316 -0.179860 0.028399 0.242799
3.17730 8.33124 7.46595 -0.087005 0.052440 0.187962
3.89769 8.75523 9.05727 -0.026039 -0.031103 0.364981
4.53789 6.50738 10.12234 -0.054992 0.015731 -0.266781
5.40961 5.38496 8.96696 -0.132315 -0.052176 0.333287
3.66057 5.46827 8.94276 -0.154456 -0.027402 0.175760
6.26328 6.92189 5.92583 1.717172 0.317837 0.250866
-----------------------------------------------------------------------------------
total drift: 0.009794 -0.011166 -0.008360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.5081136707 eV
energy without entropy= -203.4578275190 energy(sigma->0) = -203.49135162
d Force = 0.9568404E-01[ 0.325E-01, 0.159E+00] d Energy = 0.9722728E-01-0.154E-02
d Force =-0.2911700E+02[-0.294E+02,-0.289E+02] d Ewald =-0.2911502E+02-0.197E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.326E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.7373
eigenvalue spectrum of G is132.1427 14.9413 2.7938 2.7938 2.7788 0.5623 0.3322 0.3322 0.3477 0.3477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5023793E-01 (-0.1410053E+01)
number of electron 97.9999967 magnetization
augmentation part 10.3184730 magnetization
free energy = -0.203558343019E+03 energy without entropy= -0.203490286793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1530188E+00 (-0.1264626E+00)
number of electron 97.9999969 magnetization
augmentation part 10.2801340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1325
0.1325
free energy = -0.203711361857E+03 energy without entropy= -0.203757570559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1176904E+00 (-0.1215671E+00)
number of electron 97.9999968 magnetization
augmentation part 10.3585782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1718
0.2613 0.0824
free energy = -0.203593671433E+03 energy without entropy= -0.203575758283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6819408E-02 (-0.2353042E-01)
number of electron 97.9999967 magnetization
augmentation part 10.3111286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
0.4656 0.1420 0.0780
free energy = -0.203586852025E+03 energy without entropy= -0.203513808349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2198904E-03 (-0.8980114E-02)
number of electron 97.9999968 magnetization
augmentation part 10.3192139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
0.8512 0.2577 0.1367 0.0767
free energy = -0.203586632134E+03 energy without entropy= -0.203532060294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9372056E-03 (-0.2268398E-02)
number of electron 97.9999968 magnetization
augmentation part 10.3176336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
1.0800 1.0800 0.2272 0.0768 0.1363
free energy = -0.203585694928E+03 energy without entropy= -0.203529798483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1892043E-02 (-0.2834240E-02)
number of electron 97.9999967 magnetization
augmentation part 10.3149486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
1.7196 0.9659 0.0768 0.2689 0.1378 0.1941
free energy = -0.203587586971E+03 energy without entropy= -0.203525003882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2045186E-02 (-0.1906755E-02)
number of electron 97.9999968 magnetization
augmentation part 10.3159048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
2.0251 0.9445 0.7976 0.0768 0.1374 0.2504 0.1936
free energy = -0.203585541786E+03 energy without entropy= -0.203523725494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4672428E-03 (-0.9276582E-04)
number of electron 97.9999968 magnetization
augmentation part 10.3165106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.1278 1.0523 1.0523 0.7752 0.0768 0.1374 0.2482 0.1942
free energy = -0.203586009028E+03 energy without entropy= -0.203527287346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1140973E-03 (-0.3390114E-04)
number of electron 97.9999968 magnetization
augmentation part 10.3159558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
2.3684 1.3245 1.3245 0.7545 0.7545 0.0768 0.1374 0.2478 0.1943
free energy = -0.203586123126E+03 energy without entropy= -0.203526412201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1356126E-04 (-0.1197163E-04)
number of electron 97.9999968 magnetization
augmentation part 10.3163564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
2.4252 1.5847 1.2272 0.7712 0.7712 0.7026 0.0768 0.1374 0.2477 0.1943
free energy = -0.203586136687E+03 energy without entropy= -0.203527498911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2004853E-04 (-0.1581879E-05)
number of electron 97.9999968 magnetization
augmentation part 10.3162294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
2.4746 1.9094 1.2116 1.2116 0.8386 0.7752 0.7752 0.0768 0.1374 0.2477
0.1943
free energy = -0.203586156736E+03 energy without entropy= -0.203527088442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3524718E-04 (-0.5103161E-06)
number of electron 97.9999968 magnetization
augmentation part 10.3162308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
2.6859 2.1979 1.4659 1.4659 0.9829 0.7886 0.7886 0.7118 0.0768 0.1374
0.2477 0.1943
free energy = -0.203586191983E+03 energy without entropy= -0.203527076887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3702558E-04 (-0.4238389E-06)
number of electron 97.9999968 magnetization
augmentation part 10.3162284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
2.9695 2.4881 1.4317 1.4317 1.1009 1.1009 0.7870 0.7870 0.7070 0.0768
0.1374 0.2477 0.1943
free energy = -0.203586229008E+03 energy without entropy= -0.203527117076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2690575E-04 (-0.2631119E-06)
number of electron 97.9999968 magnetization
augmentation part 10.3162387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
3.8434 2.5309 1.7105 1.7105 1.1942 1.1942 0.9174 0.8122 0.8122 0.7212
0.0768 0.1374 0.2477 0.1943
free energy = -0.203586255914E+03 energy without entropy= -0.203527070795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2281888E-04 (-0.2827641E-06)
number of electron 97.9999968 magnetization
augmentation part 10.3162679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
4.4273 2.5945 1.9144 1.4738 1.4738 0.0768 0.1374 0.1943 0.2477 0.9972
0.9500 0.9500 0.7747 0.7747 0.7243
free energy = -0.203586278733E+03 energy without entropy= -0.203527207802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6322635E-05 (-0.7632789E-07)
number of electron 97.9999968 magnetization
augmentation part 10.3162679 magnetization
free energy = -0.203586285056E+03 energy without entropy= -0.203527182744E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0515 2 -72.7208 3 -72.8042 4 -72.6578 5 -73.1493
6 -58.6885 7 -58.3203 8 -58.7273 9 -58.7166 10 -58.4971
11 -58.5742 12 -58.8963 13 -59.0027 14 -41.3238 15 -41.5586
16 -41.2529 17 -41.1318 18 -41.0396 19 -41.0498 20 -42.4722
21 -39.5238 22 -41.4791 23 -41.2743 24 -41.4171 25 -41.3879
26 -41.6561 27 -41.2481 28 -41.4036 29 -41.2831 30 -41.0151
31 -41.1751 32 -41.4043 33 -41.3047 34 -41.6313 35 -41.8822
36 -41.6707 37 -41.7681 38 -41.7236 39 -41.9426 40 -78.9282
E-fermi : -4.3852 XC(G=0): -1.3466 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6933 2.00000
2 -25.6686 2.00000
3 -25.5171 2.00000
4 -25.4968 2.00000
5 -25.3440 2.00000
6 -22.5390 2.00000
7 -21.9662 2.00000
8 -21.6861 2.00000
9 -21.4916 2.00000
10 -21.4204 2.00000
11 -17.5555 2.00000
12 -16.9532 2.00000
13 -16.8952 2.00000
14 -16.8835 2.00000
15 -14.8179 2.00000
16 -14.3914 2.00000
17 -14.3644 2.00000
18 -14.2611 2.00000
19 -12.3078 2.00000
20 -11.1080 2.00000
21 -10.9811 2.00000
22 -10.9740 2.00000
23 -10.9164 2.00000
24 -10.7113 2.00000
25 -10.5186 2.00000
26 -10.4657 2.00000
27 -10.4387 2.00000
28 -10.3068 2.00000
29 -10.2805 2.00000
30 -10.2103 2.00000
31 -9.7603 2.00000
32 -9.3741 2.00000
33 -9.0859 2.00000
34 -8.8982 2.00000
35 -8.8609 2.00000
36 -8.8584 2.00000
37 -8.8057 2.00000
38 -8.4339 2.00000
39 -8.3500 2.00000
40 -8.3109 2.00000
41 -7.4019 2.00000
42 -7.1768 2.00000
43 -7.0211 2.00000
44 -5.9645 2.00000
45 -5.3478 2.00000
46 -4.6406 2.07013
47 -4.5253 1.91993
48 -4.5040 1.83473
49 -4.4713 1.65903
50 -4.3251 0.51618
51 -2.6202 -0.00000
52 -0.4162 -0.00000
53 0.0023 -0.00000
54 0.0363 -0.00000
55 0.2092 -0.00000
56 0.3393 -0.00000
57 0.4138 -0.00000
58 0.5531 -0.00000
59 0.6138 -0.00000
60 0.7310 -0.00000
61 0.7545 -0.00000
62 0.8539 -0.00000
63 0.9286 -0.00000
64 1.0003 0.00000
65 1.0752 0.00000
66 1.0891 0.00000
67 1.2297 0.00000
68 1.3127 0.00000
69 1.3333 0.00000
70 1.3538 0.00000
71 1.3809 0.00000
72 1.4574 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
-25.098 0.044 0.013 0.017 -0.002 7.600 -0.022 -0.006
0.044 -25.087 0.005 -0.001 -0.010 -0.022 7.594 -0.002
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3051.55953 1669.01971 2343.94277 -124.81357 -273.96520 -54.11033
Hartree 4429.74883 3082.00413 3686.20867 -88.18088 -175.97035 -71.80438
E(xc) -385.51957 -385.37994 -385.08877 -0.07465 -0.31019 0.02397
Local -8550.27175 -5836.55411 -7102.27577 218.56452 436.79460 125.86222
n-local -116.84311 -115.09768 -116.16379 -0.53601 -1.51241 4.92480
augment 193.10191 193.54018 193.51431 -0.53058 0.44247 0.09312
Kinetic 1358.35490 1375.09724 1360.13224 -6.33004 12.98596 -10.08871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7613899 -5.2626161 -7.6224911 -1.9012176 -1.5351070 -5.0992960
in kB -3.6844809 -2.4982650 -3.6185429 -0.9025445 -0.7287448 -2.4207338
external PRESSURE = -3.2670963 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
-----------------------------------------------------------------------------------------------
0.585E+02 0.800E+00 -.132E+03 -.547E+02 -.211E+01 0.128E+03 -.363E+01 0.133E+01 0.421E+01 -.112E-03 0.874E-03 0.184E-02
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0.383E+02 0.849E+02 0.173E+02 -.423E+02 -.878E+02 -.190E+02 0.404E+01 0.298E+01 0.174E+01 -.717E-04 -.798E-04 0.407E-04
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0.813E+02 -.214E+02 0.309E+02 -.861E+02 0.214E+02 -.338E+02 0.453E+01 -.157E-01 0.300E+01 0.950E-04 0.270E-04 0.858E-04
0.416E+02 -.489E+02 -.625E+02 -.426E+02 0.509E+02 0.673E+02 0.106E+01 -.219E+01 -.479E+01 0.781E-04 -.548E-04 -.239E-04
0.265E+02 -.183E+01 -.834E+02 -.267E+02 0.381E+01 0.882E+02 0.140E+00 -.191E+01 -.497E+01 0.864E-04 0.119E-04 -.807E-04
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0.704E+02 0.565E+02 -.122E+02 -.748E+02 -.594E+02 0.116E+02 0.429E+01 0.298E+01 0.779E+00 0.145E-03 0.872E-04 0.609E-04
0.278E+03 0.985E+02 0.336E+03 -.266E+03 -.868E+02 -.365E+03 -.110E+02 -.117E+02 0.290E+02 0.110E-02 0.325E-03 0.844E-03
-----------------------------------------------------------------------------------------------
0.238E+02 -.188E+01 -.372E+02 0.398E-12 -.568E-13 -.284E-12 -.238E+02 0.187E+01 0.372E+02 0.106E-02 0.224E-02 0.635E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.87171 7.31638 7.24597 0.164057 0.014794 0.176086
8.32745 9.17386 6.49031 -0.024845 -0.119037 -0.051500
8.67427 7.25912 9.31539 -0.174103 0.000348 -0.141851
9.14055 5.86081 6.52971 0.151357 -0.088299 -0.012630
4.68183 7.01960 8.02336 -0.036137 -0.218637 -0.063623
9.63501 9.80252 6.54793 -0.032749 -0.055539 -0.002854
7.57071 9.53196 5.30391 0.028677 0.017164 -0.056532
10.12072 7.31727 9.59574 -0.193943 0.029107 -0.247644
7.94506 7.95409 10.36898 -0.057041 0.049960 -0.133051
9.18728 5.84544 5.07501 0.050939 -0.030327 -0.018791
9.09023 4.53076 7.11252 0.051847 0.017018 -0.039782
4.11098 8.32300 8.06976 0.160900 0.015325 -0.045202
4.56956 6.09458 9.09604 -0.046332 -0.088909 -0.093027
9.54065 10.90551 6.49658 -0.058644 -0.042294 0.045262
10.17920 9.55835 7.47118 -0.080178 -0.072975 0.035314
10.27199 9.50079 5.68785 0.027044 0.001095 0.040354
7.38917 10.61894 5.26617 0.000879 0.115521 -0.016483
6.61481 8.99344 5.30363 -0.042941 0.099362 -0.093931
8.11323 9.24022 4.38009 -0.025064 0.110130 -0.093612
5.53272 6.48357 6.39279 0.217140 0.574263 0.258444
2.89420 5.71522 5.55746 0.139857 0.058867 0.161785
10.72445 6.81206 8.82955 -0.154247 -0.011081 -0.131420
10.52951 8.34783 9.73091 -0.219996 -0.050384 -0.162710
10.33080 6.80373 10.56024 -0.210330 -0.035050 -0.112846
8.12314 7.46567 11.34956 0.024189 -0.048988 -0.093744
6.86649 7.92442 10.17078 -0.117222 0.023205 0.038445
8.23941 9.02121 10.50062 -0.027536 -0.078212 -0.106590
9.21426 6.87682 4.68761 0.039517 -0.052863 -0.026870
10.11334 5.33565 4.75436 0.020247 -0.040557 -0.088774
8.32185 5.33601 4.60377 0.056638 -0.017987 0.048592
8.24235 3.91212 6.74472 0.028858 0.045875 -0.002214
9.02288 4.59696 8.20870 0.017357 -0.003810 -0.003051
10.02126 3.99141 6.85388 -0.008072 -0.065344 0.029879
4.78054 8.99078 7.48955 -0.109638 0.082686 0.153805
3.17949 8.32984 7.47467 -0.214560 0.016287 0.084404
3.89727 8.75961 9.06634 0.034611 -0.163532 0.032316
4.53937 6.50708 10.12771 -0.056777 0.078394 -0.115828
5.40778 5.37962 8.98274 -0.103995 -0.026957 0.307981
3.65803 5.47274 8.94685 -0.052093 0.066540 0.186476
6.30209 6.92273 5.94218 0.832329 -0.105161 0.355416
-----------------------------------------------------------------------------------
total drift: 0.000403 -0.012494 -0.021247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.5862850555 eV
energy without entropy= -203.5271827437 energy(sigma->0) = -203.56658428
d Force = 0.7756467E-01[ 0.487E-01, 0.106E+00] d Energy = 0.7817138E-01-0.607E-03
d Force =-0.1962979E+02[-0.199E+02,-0.193E+02] d Ewald =-0.1962540E+02-0.439E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.113E+00 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.9686
eigenvalue spectrum of G is132.1093 20.4177 13.7152 3.0028 3.0028 1.6137 0.2904 0.3661 0.3661 0.3855
0.3855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5066187E-01 (-0.2028822E+01)
number of electron 98.0000021 magnetization
augmentation part 10.3265152 magnetization
free energy = -0.203636940604E+03 energy without entropy= -0.203564590769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2436264E+00 (-0.2314314E+00)
number of electron 98.0000022 magnetization
augmentation part 10.2656925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1293
0.1293
free energy = -0.203880567033E+03 energy without entropy= -0.203937415011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2054591E+00 (-0.1675431E+00)
number of electron 98.0000020 magnetization
augmentation part 10.3642904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.3357 0.0903
free energy = -0.203675107886E+03 energy without entropy= -0.203634095843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2176569E-02 (-0.3257745E-01)
number of electron 98.0000021 magnetization
augmentation part 10.3125095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2802
0.5841 0.1720 0.0844
free energy = -0.203672931317E+03 energy without entropy= -0.203582301721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2109629E-02 (-0.1081629E-01)
number of electron 98.0000021 magnetization
augmentation part 10.3282443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
0.9314 0.3173 0.0834 0.1308
free energy = -0.203675040947E+03 energy without entropy= -0.203621584204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4723289E-02 (-0.1656903E-02)
number of electron 98.0000021 magnetization
augmentation part 10.3240661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
1.1540 1.1540 0.2955 0.0834 0.1311
free energy = -0.203670317658E+03 energy without entropy= -0.203600319650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3269148E-02 (-0.2663369E-02)
number of electron 98.0000021 magnetization
augmentation part 10.3249014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
1.7404 1.1283 0.2940 0.0834 0.1313 0.2229
free energy = -0.203673586806E+03 energy without entropy= -0.203606120415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2279043E-02 (-0.2598236E-02)
number of electron 98.0000021 magnetization
augmentation part 10.3224879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6832
2.1203 0.9811 0.9811 0.2876 0.0834 0.1310 0.1976
free energy = -0.203671307763E+03 energy without entropy= -0.203596034928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4528898E-03 (-0.2160545E-03)
number of electron 98.0000021 magnetization
augmentation part 10.3236431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7483
2.2702 1.0799 1.0799 0.8586 0.2864 0.0834 0.1310 0.1971
free energy = -0.203671760652E+03 energy without entropy= -0.203601568089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1156777E-03 (-0.4028079E-04)
number of electron 98.0000021 magnetization
augmentation part 10.3239875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
2.4968 1.4350 1.4350 0.8326 0.8326 0.2859 0.0834 0.1310 0.1969
free energy = -0.203671876330E+03 energy without entropy= -0.203600342390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1561596E-04 (-0.3150517E-04)
number of electron 98.0000021 magnetization
augmentation part 10.3238688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
2.4958 1.5366 1.2604 0.9153 0.9153 0.6507 0.2858 0.0834 0.1310 0.1969
free energy = -0.203671891946E+03 energy without entropy= -0.203601094745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1378521E-05 (-0.8221950E-05)
number of electron 98.0000021 magnetization
augmentation part 10.3238688 magnetization
free energy = -0.203671893325E+03 energy without entropy= -0.203600828772E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0507 2 -72.7389 3 -72.8056 4 -72.6946 5 -73.1156
6 -58.6965 7 -58.3316 8 -58.7310 9 -58.7157 10 -58.5042
11 -58.5898 12 -58.8931 13 -58.9888 14 -41.3451 15 -41.5783
16 -41.2775 17 -41.1176 18 -41.0299 19 -41.0708 20 -42.5855
21 -39.5397 22 -41.5289 23 -41.2972 24 -41.3546 25 -41.3393
26 -41.6559 27 -41.2795 28 -41.4158 29 -41.2925 30 -41.0436
31 -41.1978 32 -41.4096 33 -41.3299 34 -41.6644 35 -41.7845
36 -41.6740 37 -41.7369 38 -41.7041 39 -41.9023 40 -78.9072
E-fermi : -4.3977 XC(G=0): -1.3449 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6959 2.00000
2 -25.6742 2.00000
3 -25.5207 2.00000
4 -25.5027 2.00000
5 -25.3457 2.00000
6 -22.5850 2.00000
7 -21.9384 2.00000
8 -21.7327 2.00000
9 -21.5247 2.00000
10 -21.4561 2.00000
11 -17.5129 2.00000
12 -16.9726 2.00000
13 -16.9160 2.00000
14 -16.8944 2.00000
15 -14.8546 2.00000
16 -14.3992 2.00000
17 -14.3580 2.00000
18 -14.2784 2.00000
19 -12.3336 2.00000
20 -11.1339 2.00000
21 -10.9956 2.00000
22 -10.9524 2.00000
23 -10.8973 2.00000
24 -10.7033 2.00000
25 -10.5358 2.00000
26 -10.4858 2.00000
27 -10.4601 2.00000
28 -10.3334 2.00000
29 -10.3049 2.00000
30 -10.2371 2.00000
31 -9.7665 2.00000
32 -9.3358 2.00000
33 -9.0911 2.00000
34 -8.8864 2.00000
35 -8.8631 2.00000
36 -8.8500 2.00000
37 -8.7984 2.00000
38 -8.4563 2.00000
39 -8.3698 2.00000
40 -8.3235 2.00000
41 -7.4405 2.00000
42 -7.1857 2.00000
43 -7.0431 2.00000
44 -5.9336 2.00000
45 -5.3584 2.00000
46 -4.6625 2.06826
47 -4.5435 1.93927
48 -4.5094 1.80117
49 -4.4727 1.58851
50 -4.3492 0.60278
51 -2.5218 -0.00000
52 -0.4190 -0.00000
53 -0.0013 -0.00000
54 0.0401 -0.00000
55 0.1994 -0.00000
56 0.3333 -0.00000
57 0.4142 -0.00000
58 0.5433 -0.00000
59 0.6195 -0.00000
60 0.7281 -0.00000
61 0.7506 -0.00000
62 0.8789 -0.00000
63 0.9266 0.00000
64 0.9952 0.00000
65 1.0895 0.00000
66 1.0908 0.00000
67 1.2294 0.00000
68 1.3005 0.00000
69 1.3317 0.00000
70 1.3594 0.00000
71 1.3776 0.00000
72 1.4683 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
-25.106 0.045 0.013 0.017 -0.001 7.604 -0.022 -0.006
0.045 -25.079 0.004 -0.002 -0.009 -0.022 7.591 -0.002
0.013 0.004 -25.107 0.041 0.038 -0.006 -0.002 7.604
0.017 -0.002 0.041 -25.135 0.061 -0.008 0.001 -0.019
-0.001 -0.009 0.038 0.061 -25.102 0.001 0.004 -0.018
7.604 -0.022 -0.006 -0.008 0.001 2.397 0.008 0.002
-0.022 7.591 -0.002 0.001 0.004 0.008 2.402 0.001
-0.006 -0.002 7.604 -0.019 -0.018 0.002 0.001 2.396
-0.008 0.001 -0.019 7.618 -0.029 0.003 -0.002 0.006
0.001 0.004 -0.018 -0.029 7.602 -0.000 -0.002 0.008
-0.000 0.000 -0.000 0.002 -0.002 -0.001 -0.003 -0.001
0.001 -0.002 0.000 -0.009 0.006 0.000 0.004 0.002
-0.009 0.010 -0.001 -0.000 -0.001 0.002 -0.001 -0.000
-0.000 0.001 0.012 -0.009 0.000 0.001 0.001 -0.008
0.001 -0.000 0.005 0.010 -0.009 0.003 0.001 -0.003
-0.013 0.014 -0.001 -0.000 -0.002 0.003 -0.001 -0.000
-0.000 0.001 0.020 -0.014 0.000 0.001 0.002 -0.012
0.001 -0.000 0.008 0.015 -0.015 0.005 0.001 -0.005
total augmentation occupancy for first ion, spin component: 1
2.001 -0.002 0.000 0.000 0.000 0.012 -0.007 0.002 0.004 -0.000 -0.001 -0.001 0.159 -0.004 -0.078 -0.096
-0.002 2.001 0.000 -0.000 0.001 -0.007 0.011 0.000 0.000 0.005 0.000 0.001 -0.176 -0.005 -0.004 0.108
0.000 0.000 2.000 -0.001 0.001 0.002 0.000 0.008 0.004 0.004 -0.003 -0.001 0.002 0.044 -0.031 -0.000
0.000 -0.000 -0.001 2.001 -0.000 0.004 0.000 0.004 0.011 0.004 -0.005 0.007 -0.002 0.082 -0.136 0.002
0.000 0.001 0.001 -0.000 2.001 -0.000 0.005 0.004 0.004 0.011 -0.005 -0.005 -0.068 0.020 -0.020 0.042
0.012 -0.007 0.002 0.004 -0.000 0.088 -0.029 0.024 0.029 -0.004 -0.009 -0.003 0.307 -0.009 -0.206 -0.094
-0.007 0.011 0.000 0.000 0.005 -0.029 0.082 -0.005 0.005 0.023 0.009 -0.003 -0.349 0.010 -0.027 0.109
0.002 0.000 0.008 0.004 0.004 0.024 -0.005 0.086 0.046 0.028 -0.003 0.000 -0.034 0.266 -0.053 0.013
0.004 0.000 0.004 0.011 0.004 0.029 0.005 0.046 0.085 0.047 0.035 0.005 0.002 0.124 -0.301 0.003
-0.000 0.005 0.004 0.004 0.011 -0.004 0.023 0.028 0.047 0.093 -0.035 -0.003 -0.224 0.067 -0.180 0.077
-0.001 0.000 -0.003 -0.005 -0.005 -0.009 0.009 -0.003 0.035 -0.035 1.668 0.085 0.014 -0.211 0.223 -0.011
-0.001 0.001 -0.001 0.007 -0.005 -0.003 -0.003 0.000 0.005 -0.003 0.085 0.011 0.008 -0.040 0.030 -0.002
0.159 -0.176 0.002 -0.002 -0.068 0.307 -0.349 -0.034 0.002 -0.224 0.014 0.008 3.831 -0.004 -0.175 -1.189
-0.004 -0.005 0.044 0.082 0.020 -0.009 0.010 0.266 0.124 0.067 -0.211 -0.040 -0.004 3.366 0.516 0.008
-0.078 -0.004 -0.031 -0.136 -0.020 -0.206 -0.027 -0.053 -0.301 -0.180 0.223 0.030 -0.175 0.516 2.962 0.071
-0.096 0.108 -0.000 0.002 0.042 -0.094 0.109 0.013 0.003 0.077 -0.011 -0.002 -1.189 0.008 0.071 0.395
0.003 0.005 -0.026 -0.051 -0.011 0.001 0.008 -0.080 -0.026 -0.016 0.113 0.017 0.008 -1.058 -0.213 -0.003
0.049 0.003 0.020 0.087 0.012 0.065 0.003 0.019 0.089 0.055 -0.108 -0.011 0.070 -0.214 -0.898 -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 12.10786 12.10786 12.10786
Ewald 3041.44140 1671.58412 2378.61919 -127.84833 -273.00601 -61.90001
Hartree 4421.79386 3090.46197 3711.85304 -91.64653 -174.51667 -78.03089
E(xc) -385.65077 -385.54140 -385.18705 -0.08275 -0.32166 0.00922
Local -8531.09461 -5848.72017 -7162.38775 225.04870 434.80885 139.00255
n-local -117.49265 -115.68708 -115.67460 -0.56390 -1.43585 5.32081
augment 193.14311 193.76459 193.44665 -0.53522 0.41699 0.03347
Kinetic 1358.55507 1377.22759 1359.83303 -5.70449 12.58505 -9.74529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1967255 -4.8025268 -7.3896203 -1.3325188 -1.4693031 -5.3101432
in kB -3.4164238 -2.2798517 -3.5079947 -0.6325722 -0.6975064 -2.5208270
external PRESSURE = -3.0680901 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
-----------------------------------------------------------------------------------------------
0.555E+02 -.130E+01 -.128E+03 -.519E+02 0.304E+00 0.124E+03 -.360E+01 0.896E+00 0.399E+01 0.111E-01 0.162E-01 -.697E-02
-.331E+02 -.256E+03 0.323E+02 0.261E+02 0.255E+03 -.206E+02 0.705E+01 0.160E+01 -.118E+02 0.334E-03 0.287E-02 0.107E-02
-.580E+02 0.650E+02 -.202E+03 0.515E+02 -.817E+02 0.197E+03 0.634E+01 0.167E+02 0.562E+01 0.206E-02 0.265E-02 -.283E-02
-.220E+03 0.155E+03 0.641E+02 0.231E+03 -.142E+03 -.551E+02 -.114E+02 -.129E+02 -.904E+01 0.309E-02 0.267E-02 0.185E-03
0.165E+03 0.521E+02 0.172E+02 -.152E+03 -.594E+02 -.406E+02 -.139E+02 0.736E+01 0.233E+02 -.199E-02 0.412E-02 -.195E-02
-.208E+03 -.199E+03 0.252E+02 0.211E+03 0.201E+03 -.253E+02 -.295E+01 -.162E+01 0.123E+00 -.339E-02 -.129E-02 0.126E-03
0.843E+02 -.187E+03 0.218E+03 -.871E+02 0.188E+03 -.221E+03 0.272E+01 -.594E+00 0.305E+01 0.234E-02 0.784E-03 0.318E-02
-.237E+03 0.446E+01 -.143E+03 0.240E+03 -.433E+01 0.143E+03 -.317E+01 -.218E+00 -.378E+00 0.225E-02 0.155E-02 -.354E-02
0.580E+02 -.917E+02 -.251E+03 -.592E+02 0.932E+02 0.254E+03 0.106E+01 -.169E+01 -.228E+01 -.292E-03 0.356E-02 -.143E-02
-.104E+03 0.973E+02 0.264E+03 0.103E+03 -.979E+02 -.268E+03 0.456E+00 0.565E+00 0.351E+01 0.223E-02 0.238E-02 0.258E-02
-.693E+02 0.282E+03 -.455E+02 0.691E+02 -.285E+03 0.467E+02 0.256E+00 0.313E+01 -.121E+01 0.332E-02 0.308E-02 -.768E-03
0.185E+03 -.163E+03 -.307E+02 -.186E+03 0.166E+03 0.313E+02 0.108E+01 -.302E+01 -.728E+00 0.193E-03 0.279E-02 -.875E-03
0.126E+03 0.147E+03 -.161E+03 -.126E+03 -.149E+03 0.163E+03 0.445E-01 0.144E+01 -.263E+01 -.133E-02 0.242E-02 0.648E-03
-.228E+02 -.946E+02 0.550E+01 0.223E+02 0.100E+03 -.568E+01 0.430E+00 -.540E+01 0.231E+00 -.506E-03 -.677E-03 0.107E-03
-.693E+02 -.307E+02 -.449E+02 0.720E+02 0.294E+02 0.496E+02 -.281E+01 0.117E+01 -.468E+01 -.626E-03 -.678E-04 -.468E-03
-.733E+02 -.169E+02 0.591E+02 0.764E+02 0.155E+02 -.632E+02 -.309E+01 0.141E+01 0.410E+01 -.668E-03 -.618E-04 0.466E-03
0.236E+02 -.917E+02 0.313E+02 -.245E+02 0.970E+02 -.315E+02 0.949E+00 -.532E+01 0.201E+00 0.386E-03 -.532E-03 0.474E-03
0.721E+02 -.198E+02 0.491E+02 -.772E+02 0.170E+02 -.493E+02 0.502E+01 0.287E+01 0.765E-01 0.653E-03 0.688E-03 0.352E-03
-.216E+02 -.152E+02 0.942E+02 0.241E+02 0.139E+02 -.988E+02 -.253E+01 0.139E+01 0.447E+01 0.676E-04 0.442E-03 0.883E-03
0.100E+03 0.594E+02 0.709E+01 -.107E+03 -.622E+02 -.300E+01 0.642E+01 0.314E+01 -.357E+01 0.264E-03 0.141E-02 -.170E-03
0.259E+02 0.146E+02 0.192E+02 -.258E+02 -.146E+02 -.191E+02 0.196E-02 0.720E-02 0.339E-01 0.328E-03 0.145E-02 0.126E-02
-.823E+02 0.307E+02 0.998E+01 0.854E+02 -.334E+02 -.141E+02 -.319E+01 0.264E+01 0.391E+01 -.938E-04 0.341E-03 -.817E-03
-.621E+02 -.613E+02 -.351E+02 0.639E+02 0.661E+02 0.356E+02 -.200E+01 -.484E+01 -.701E+00 -.140E-03 0.315E-03 -.102E-02
-.465E+02 0.334E+02 -.781E+02 0.474E+02 -.358E+02 0.823E+02 -.104E+01 0.242E+01 -.453E+01 0.122E-03 0.129E-03 -.740E-03
-.301E+01 0.186E+02 -.937E+02 0.385E+01 -.209E+02 0.982E+02 -.836E+00 0.233E+01 -.470E+01 0.867E-04 0.384E-03 -.347E-03
0.645E+02 -.161E+02 -.448E+02 -.701E+02 0.160E+02 0.440E+02 0.551E+01 0.140E+00 0.878E+00 0.540E-04 0.765E-03 -.514E-03
-.104E+02 -.803E+02 -.500E+02 0.118E+02 0.855E+02 0.506E+02 -.141E+01 -.511E+01 -.674E+00 0.168E-04 0.620E-03 -.784E-03
-.303E+02 -.357E+02 0.775E+02 0.305E+02 0.408E+02 -.796E+02 -.140E+00 -.515E+01 0.206E+01 0.335E-03 0.622E-03 0.571E-03
-.713E+02 0.435E+02 0.561E+02 0.759E+02 -.461E+02 -.578E+02 -.455E+01 0.249E+01 0.163E+01 0.866E-05 0.497E-03 0.489E-03
0.342E+02 0.538E+02 0.741E+02 -.385E+02 -.563E+02 -.764E+02 0.429E+01 0.243E+01 0.231E+01 0.919E-03 0.629E-03 0.332E-03
0.386E+02 0.850E+02 0.173E+02 -.426E+02 -.879E+02 -.191E+02 0.405E+01 0.298E+01 0.174E+01 0.105E-02 0.340E-03 0.717E-04
-.130E+02 0.553E+02 -.702E+02 0.127E+02 -.550E+02 0.758E+02 0.325E+00 -.285E+00 -.556E+01 0.742E-03 0.316E-03 -.283E-03
-.677E+02 0.714E+02 0.927E+01 0.723E+02 -.741E+02 -.105E+02 -.456E+01 0.268E+01 0.122E+01 0.270E-03 0.440E-03 0.624E-04
0.102E+02 -.710E+02 0.240E+02 -.699E+01 0.745E+02 -.269E+02 -.328E+01 -.333E+01 0.295E+01 0.279E-03 0.456E-03 -.176E-03
0.809E+02 -.202E+02 0.304E+02 -.852E+02 0.201E+02 -.330E+02 0.440E+01 0.567E-01 0.286E+01 0.357E-03 0.243E-03 -.497E-04
0.420E+02 -.486E+02 -.624E+02 -.430E+02 0.507E+02 0.673E+02 0.109E+01 -.217E+01 -.480E+01 0.257E-03 0.297E-03 -.509E-03
0.270E+02 -.170E+01 -.832E+02 -.272E+02 0.366E+01 0.880E+02 0.171E+00 -.188E+01 -.494E+01 -.172E-03 0.441E-03 -.147E-03
-.132E+02 0.732E+02 -.242E+02 0.172E+02 -.768E+02 0.239E+02 -.411E+01 0.358E+01 0.555E+00 0.519E-04 0.467E-03 0.276E-03
0.707E+02 0.557E+02 -.121E+02 -.750E+02 -.585E+02 0.115E+02 0.427E+01 0.290E+01 0.740E+00 -.304E-03 0.702E-03 0.103E-03
0.277E+03 0.103E+03 0.338E+03 -.263E+03 -.923E+02 -.367E+03 -.122E+02 -.101E+02 0.296E+02 0.242E-02 0.773E-02 0.257E-03
-----------------------------------------------------------------------------------------------
0.248E+02 -.277E+01 -.370E+02 0.398E-12 0.171E-12 -.171E-12 -.248E+02 0.269E+01 0.370E+02 0.261E-01 0.622E-01 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.89089 7.32057 7.26796 0.010307 -0.085446 -0.034291
8.32679 9.16829 6.48532 0.003032 -0.030469 -0.064241
8.66417 7.25924 9.30728 -0.158993 -0.018465 -0.144314
9.14746 5.85642 6.52852 0.122878 0.059976 -0.046961
4.70920 7.02410 8.03767 -0.095533 0.087759 -0.077582
9.63188 9.79827 6.54809 -0.016534 -0.030740 0.017800
7.57185 9.53324 5.30070 -0.051877 0.087610 -0.033625
10.10909 7.31786 9.58189 -0.181132 -0.091662 0.046419
7.94088 7.95609 10.36172 -0.103090 -0.120181 0.016076
9.19106 5.84390 5.07429 0.100535 -0.042361 0.008874
9.09328 4.53181 7.11084 0.043663 -0.071831 0.062763
4.11884 8.32675 8.07801 -0.108157 -0.271630 -0.129020
4.57258 6.09860 9.10199 -0.105518 -0.156137 0.039273
9.53579 10.89994 6.49901 -0.053740 0.000998 0.043547
10.17281 9.55313 7.47277 -0.070559 -0.072236 0.041282
10.27278 9.50118 5.69085 0.044618 -0.012499 0.009768
7.39053 10.62376 5.26585 0.036138 0.027389 0.010682
6.61246 9.00041 5.29778 -0.015920 0.075507 -0.085406
8.11173 9.24783 4.37508 -0.002307 0.083238 -0.114942
5.55657 6.52079 6.41033 -0.216832 0.295450 0.514941
2.86598 5.68747 5.50190 0.108390 0.046243 0.125303
10.71281 6.81201 8.82118 -0.097578 -0.059472 -0.216752
10.51504 8.34510 9.72016 -0.171403 0.039035 -0.162998
10.31660 6.80199 10.55207 -0.207567 0.032780 -0.248458
8.12508 7.46249 11.34285 -0.004565 0.006082 -0.181262
6.86074 7.92542 10.17241 -0.114643 0.030639 0.027667
8.23821 9.01706 10.49350 -0.002067 0.056106 -0.095492
9.21699 6.87365 4.68582 0.034740 -0.020735 -0.020985
10.11468 5.33279 4.74815 0.025183 -0.041423 -0.077283
8.32573 5.33462 4.60661 0.006961 -0.033471 0.037522
8.24406 3.91495 6.74436 0.009842 0.039275 -0.017420
9.02407 4.59673 8.20831 0.021916 0.000793 -0.041012
10.02102 3.98709 6.85569 0.023225 -0.085999 0.015236
4.77624 8.99919 7.50119 -0.031905 0.162893 0.056239
3.17273 8.31756 7.48368 0.070786 0.000332 0.241822
3.90095 8.75881 9.07485 0.024864 -0.150349 0.046276
4.53568 6.50993 10.13615 -0.047382 0.072891 -0.150838
5.40547 5.37760 9.00045 -0.106623 -0.062433 0.293639
3.65072 5.48420 8.95534 0.020553 0.119619 0.137326
6.33224 6.91086 5.95449 1.256293 0.132924 0.150428
-----------------------------------------------------------------------------------
total drift: 0.013037 -0.014238 -0.006904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.6718933246 eV
energy without entropy= -203.6008287720 energy(sigma->0) = -203.64820514
d Force = 0.8544325E-01[ 0.712E-01, 0.997E-01] d Energy = 0.8560827E-01-0.165E-03
d Force =-0.2712210E+02[-0.271E+02,-0.271E+02] d Ewald =-0.2712269E+02 0.586E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.147E+00 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.1719
eigenvalue spectrum of G is134.2160 35.0381 13.6111 3.0547 3.0547 2.6031 0.3307 0.5900 0.4841 0.4841
0.2982 0.2982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5901735E-02 (-0.6407137E+01)
number of electron 98.0000020 magnetization
augmentation part 10.3344442 magnetization
free energy = -0.203665990211E+03 energy without entropy= -0.203566239957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8044198E+00 (-0.6464036E+00)
number of electron 98.0000016 magnetization
augmentation part 10.2891782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2312
0.2312
free energy = -0.204470410008E+03 energy without entropy= -0.204505933474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5440835E+00 (-0.3473125E+00)
number of electron 98.0000019 magnetization
augmentation part 10.4189867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2593
0.3954 0.1232
free energy = -0.203926326506E+03 energy without entropy= -0.203923186903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1277258E+00 (-0.1337101E+00)
number of electron 98.0000017 magnetization
augmentation part 10.3131330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3068
0.4109 0.4109 0.0986
free energy = -0.203798600736E+03 energy without entropy= -0.203726443847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1063910E-01 (-0.3759621E-01)
number of electron 98.0000018 magnetization
augmentation part 10.3279118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3987
0.7924 0.4361 0.0995 0.2666
free energy = -0.203787961633E+03 energy without entropy= -0.203713217557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6910900E-03 (-0.1471772E-01)
number of electron 98.0000019 magnetization
augmentation part 10.3388889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3981
0.8688 0.3925 0.3925 0.1000 0.2368
free energy = -0.203788652723E+03 energy without entropy= -0.203702462878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4669194E-02 (-0.1196929E-01)
number of electron 98.0000018 magnetization
augmentation part 10.3351463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5590
1.4913 0.8675 0.3976 0.3228 0.0999 0.1749
free energy = -0.203783983529E+03 energy without entropy= -0.203700109371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7521706E-02 (-0.1033164E-01)
number of electron 98.0000017 magnetization
augmentation part 10.3215611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.6351 1.1719 0.4849 0.4849 0.0999 0.2730 0.1766
free energy = -0.203791505235E+03 energy without entropy= -0.203725020680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5507725E-03 (-0.2135564E-01)
number of electron 98.0000019 magnetization
augmentation part 10.3305913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
1.9381 1.1283 0.6862 0.3713 0.3713 0.0999 0.2081 0.1737
free energy = -0.203790954463E+03 energy without entropy= -0.203687323493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9337451E-02 (-0.4510727E-02)
number of electron 98.0000018 magnetization
augmentation part 10.3354148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
2.1639 1.0253 1.0253 0.6356 0.3674 0.3674 0.0999 0.2211 0.1740
free energy = -0.203781617011E+03 energy without entropy= -0.203692007420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2093204E-02 (-0.1403031E-02)
number of electron 98.0000018 magnetization
augmentation part 10.3283404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.2118 1.1868 1.1868 0.6126 0.6126 0.3686 0.3686 0.0999 0.2214 0.1739
free energy = -0.203783710216E+03 energy without entropy= -0.203698567279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1313096E-02 (-0.1245536E-03)
number of electron 98.0000018 magnetization
augmentation part 10.3304421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
2.2843 1.3987 1.3987 0.7240 0.7240 0.7054 0.3671 0.3671 0.0999 0.2215
0.1739
free energy = -0.203785023312E+03 energy without entropy= -0.203698293625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8687030E-04 (-0.3357879E-04)
number of electron 98.0000018 magnetization
augmentation part 10.3295064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
2.5416 1.9013 1.1922 0.9745 0.9745 0.6707 0.6707 0.3670 0.3670 0.0999
0.2215 0.1739
free energy = -0.203785110182E+03 energy without entropy= -0.203699181335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5514663E-04 (-0.2008872E-04)
number of electron 98.0000018 magnetization
augmentation part 10.3306382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
2.6206 1.9456 1.1650 1.1650 1.0371 0.7670 0.7670 0.6117 0.3671 0.3671
0.0999 0.2215 0.1739
free energy = -0.203785165329E+03 energy without entropy= -0.203699370195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6266580E-04 (-0.1890957E-05)
number of electron 98.0000018 magnetization
augmentation part 10.3305798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
2.5068 2.1306 1.5077 1.5077 1.0640 1.0640 0.7501 0.7501 0.6087 0.3671
0.3671 0.0999 0.2215 0.1739
free energy = -0.203785227994E+03 energy without entropy= -0.203699118393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.7726794E-04 (-0.1008523E-05)
number of electron 98.0000018 magnetization
augmentation part 10.3305091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
2.9777 2.6155 1.5611 1.5611 1.0821 1.0821 0.7830 0.7830 0.7103 0.6158
0.3671 0.3671 0.0999 0.1739 0.2215
free energy = -0.203785305262E+03 energy without entropy= -0.203699082694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4302924E-04 (-0.9745418E-06)
number of electron 98.0000018 magnetization
augmentation part 10.3307057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
3.6047 2.4633 1.7026 1.7026 1.1278 1.1278 0.9973 0.9973 0.7684 0.7684
0.6144 0.3671 0.3671 0.0999 0.1739 0.2215
free energy = -0.203785348292E+03 energy without entropy= -0.203699151101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3607611E-04 (-0.7887261E-06)
number of electron 98.0000018 magnetization
augmentation part 10.3305612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
5.1907 2.6170 2.2506 1.5075 1.5075 1.0986 1.0986 0.8966 0.8966 0.7645
0.7645 0.6144 0.3671 0.3671 0.0999 0.1739 0.2215
free energy = -0.203785384368E+03 energy without entropy= -0.203699270897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1978515E-04 (-0.3393283E-06)
number of electron 98.0000018 magnetization
augmentation part 10.3305547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
5.7478 2.6548 2.1628 1.5668 1.5668 1.1734 1.1734 0.9641 0.9641 0.7745
0.7745 0.7597 0.6150 0.3671 0.3671 0.0999 0.1739 0.2215
free energy = -0.203785404153E+03 energy without entropy= -0.203699440011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5407681E-05 (-0.1165137E-06)
number of electron 98.0000018 magnetization
augmentation part 10.3305547 magnetization
free energy = -0.203785409560E+03 energy without entropy= -0.203699351095E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0245 2 -72.7549 3 -72.8098 4 -72.7050 5 -73.0418
6 -58.7069 7 -58.3670 8 -58.7352 9 -58.7123 10 -58.5118
11 -58.6044 12 -58.8764 13 -58.9398 14 -41.3544 15 -41.6004
16 -41.2893 17 -41.1665 18 -41.0781 19 -41.0772 20 -42.3760
21 -39.5293 22 -41.5417 23 -41.2596 24 -41.4072 25 -41.3695
26 -41.6881 27 -41.2149 28 -41.4031 29 -41.3214 30 -41.0470
31 -41.2335 32 -41.4558 33 -41.3604 34 -41.5544 35 -41.7878
36 -41.6366 37 -41.6946 38 -41.6505 39 -41.8548 40 -79.0204
E-fermi : -4.4032 XC(G=0): -1.3510 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7641 2.00000
2 -25.6699 2.00000
3 -25.5075 2.00000
4 -25.4868 2.00000
5 -25.3269 2.00000
6 -22.5850 2.00000
7 -21.8881 2.00000
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9 -21.5358 2.00000
10 -21.4475 2.00000
11 -17.4517 2.00000
12 -16.9855 2.00000
13 -16.9306 2.00000
14 -16.9056 2.00000
15 -14.8859 2.00000
16 -14.4152 2.00000
17 -14.3522 2.00000
18 -14.2962 2.00000
19 -12.3680 2.00000
20 -11.1812 2.00000
21 -11.0147 2.00000
22 -10.9016 2.00000
23 -10.8723 2.00000
24 -10.6728 2.00000
25 -10.5413 2.00000
26 -10.4943 2.00000
27 -10.4657 2.00000
28 -10.3444 2.00000
29 -10.3145 2.00000
30 -10.2431 2.00000
31 -9.8518 2.00000
32 -9.3123 2.00000
33 -9.1116 2.00000
34 -8.8905 2.00000
35 -8.8716 2.00000
36 -8.8417 2.00000
37 -8.7571 2.00000
38 -8.4739 2.00000
39 -8.3847 2.00000
40 -8.3699 2.00000
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42 -7.2349 2.00000
43 -7.0840 2.00000
44 -6.0169 2.00000
45 -5.4108 2.00000
46 -4.6787 2.06513
47 -4.5534 1.95280
48 -4.5023 1.73545
49 -4.4692 1.52602
50 -4.3697 0.72059
51 -2.3283 -0.00000
52 -0.4201 -0.00000
53 0.0039 -0.00000
54 0.0447 -0.00000
55 0.1900 -0.00000
56 0.3266 -0.00000
57 0.4155 -0.00000
58 0.5442 -0.00000
59 0.6286 -0.00000
60 0.7239 -0.00000
61 0.7590 -0.00000
62 0.8794 -0.00000
63 0.9249 0.00000
64 0.9891 0.00000
65 1.0757 0.00000
66 1.0890 0.00000
67 1.2210 0.00000
68 1.2929 0.00000
69 1.3292 0.00000
70 1.3573 0.00000
71 1.3813 0.00000
72 1.4405 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
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0.053 -25.058 0.005 -0.000 -0.010 -0.026 7.580 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3049.32936 1675.70890 2411.83342 -140.62216 -266.36044 -63.80337
Hartree 4422.21249 3107.14549 3739.08484 -101.56321 -173.02988 -90.00904
E(xc) -385.66601 -385.66710 -385.25125 -0.09646 -0.30919 0.02795
Local -8538.35130 -5871.40530 -7223.02423 246.16391 428.26555 154.12506
n-local -117.08060 -116.21118 -114.70054 -0.25430 -1.15274 6.13312
augment 193.06122 194.17832 193.45028 -0.53224 0.28710 -0.24823
Kinetic 1357.77507 1378.93487 1359.56493 -4.58778 11.51572 -9.89846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6118997 -5.2081346 -6.9346812 -1.4922524 -0.7838774 -3.6729732
in kB -3.1387958 -2.4724015 -3.2920264 -0.7084009 -0.3721217 -1.7436309
external PRESSURE = -2.9677412 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
-----------------------------------------------------------------------------------------------
0.429E+02 -.654E+01 -.137E+03 -.394E+02 0.591E+01 0.133E+03 -.308E+01 0.693E+00 0.434E+01 -.455E-02 0.173E-02 0.432E-02
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-.829E+02 0.305E+02 0.966E+01 0.860E+02 -.331E+02 -.138E+02 -.321E+01 0.261E+01 0.391E+01 -.779E-04 0.558E-04 0.166E-03
-.622E+02 -.614E+02 -.353E+02 0.640E+02 0.661E+02 0.358E+02 -.195E+01 -.480E+01 -.680E+00 -.108E-03 -.216E-04 0.392E-04
-.468E+02 0.335E+02 -.788E+02 0.477E+02 -.360E+02 0.833E+02 -.105E+01 0.245E+01 -.463E+01 -.121E-03 0.136E-04 -.283E-05
-.373E+01 0.186E+02 -.942E+02 0.463E+01 -.210E+02 0.989E+02 -.913E+00 0.235E+01 -.475E+01 -.117E-03 -.186E-04 -.115E-03
0.646E+02 -.166E+02 -.455E+02 -.704E+02 0.165E+02 0.447E+02 0.559E+01 0.990E-01 0.844E+00 -.207E-03 -.119E-03 -.177E-03
-.108E+02 -.803E+02 -.501E+02 0.121E+02 0.852E+02 0.507E+02 -.143E+01 -.502E+01 -.640E+00 -.116E-03 -.109E-03 -.459E-04
-.302E+02 -.357E+02 0.778E+02 0.303E+02 0.408E+02 -.799E+02 -.111E+00 -.513E+01 0.206E+01 -.237E-04 0.167E-03 -.111E-03
-.712E+02 0.437E+02 0.566E+02 0.759E+02 -.463E+02 -.584E+02 -.456E+01 0.251E+01 0.169E+01 0.389E-04 -.340E-04 -.118E-03
0.344E+02 0.539E+02 0.742E+02 -.386E+02 -.564E+02 -.764E+02 0.429E+01 0.240E+01 0.228E+01 -.844E-04 -.397E-04 -.110E-03
0.388E+02 0.851E+02 0.175E+02 -.428E+02 -.880E+02 -.193E+02 0.407E+01 0.296E+01 0.175E+01 -.144E-03 -.125E-03 0.125E-03
-.130E+02 0.556E+02 -.704E+02 0.126E+02 -.553E+02 0.761E+02 0.343E+00 -.298E+00 -.561E+01 -.111E-03 -.217E-04 0.297E-03
-.676E+02 0.717E+02 0.925E+01 0.722E+02 -.745E+02 -.105E+02 -.455E+01 0.270E+01 0.122E+01 0.344E-04 -.159E-03 0.119E-03
0.112E+02 -.712E+02 0.240E+02 -.830E+01 0.745E+02 -.267E+02 -.312E+01 -.335E+01 0.284E+01 -.477E-04 -.525E-03 0.421E-03
0.812E+02 -.193E+02 0.303E+02 -.857E+02 0.191E+02 -.330E+02 0.446E+01 0.736E-01 0.285E+01 0.520E-03 -.147E-03 0.480E-03
0.422E+02 -.487E+02 -.621E+02 -.433E+02 0.507E+02 0.669E+02 0.107E+01 -.218E+01 -.477E+01 0.262E-03 -.450E-03 -.250E-03
0.275E+02 -.168E+01 -.832E+02 -.277E+02 0.363E+01 0.879E+02 0.188E+00 -.188E+01 -.492E+01 0.114E-03 0.120E-03 -.572E-03
-.125E+02 0.736E+02 -.250E+02 0.165E+02 -.773E+02 0.248E+02 -.408E+01 0.366E+01 0.424E+00 -.236E-03 0.618E-03 -.573E-04
0.714E+02 0.548E+02 -.115E+02 -.758E+02 -.576E+02 0.109E+02 0.434E+01 0.285E+01 0.743E+00 0.475E-03 0.539E-03 0.449E-04
0.291E+03 0.114E+03 0.346E+03 -.279E+03 -.107E+03 -.375E+03 -.122E+02 -.678E+01 0.296E+02 -.109E-03 0.803E-03 0.274E-02
-----------------------------------------------------------------------------------------------
0.244E+02 -.562E+01 -.359E+02 -.341E-12 0.327E-12 -.114E-12 -.244E+02 0.561E+01 0.359E+02 -.606E-02 0.315E-02 0.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.89517 7.31667 7.27636 0.420367 0.068380 0.290207
8.32647 9.16229 6.47786 0.013994 0.028179 -0.064015
8.64900 7.25867 9.29467 -0.141883 -0.062210 -0.068815
9.15792 5.85608 6.52561 0.148333 -0.075067 0.058108
4.74802 7.04053 8.06329 0.010393 -0.058933 -0.042543
9.62915 9.79366 6.55008 -0.020694 0.034999 -0.054535
7.57001 9.53873 5.29674 0.065033 0.002765 -0.080130
10.09419 7.31216 9.56965 -0.168060 0.131040 -0.074366
7.93024 7.95142 10.35592 0.114986 0.137251 -0.048279
9.19852 5.84029 5.07449 -0.001294 0.045978 -0.055896
9.09736 4.52959 7.11220 0.061385 0.041252 -0.075731
4.12238 8.32373 8.09112 0.178640 0.069765 -0.135589
4.57686 6.10075 9.11659 -0.038962 -0.020468 0.041589
9.53122 10.89601 6.50331 -0.038952 -0.014083 0.042256
10.16661 9.54783 7.47546 -0.064691 -0.086918 0.066518
10.27576 9.50150 5.69430 0.032185 -0.006365 0.023633
7.39131 10.62859 5.26453 0.045896 0.060824 0.038135
6.61058 9.00910 5.28909 -0.040646 0.048457 -0.069510
8.10974 9.25665 4.36636 -0.042375 0.100691 -0.042496
5.56937 6.56675 6.42666 0.717523 0.656519 0.133472
2.81192 5.63527 5.39740 0.078669 0.034746 0.088868
10.70111 6.81057 8.80832 -0.114140 -0.072068 -0.211926
10.49705 8.34497 9.70577 -0.186137 -0.061515 -0.163501
10.29797 6.80259 10.53592 -0.158495 -0.060752 -0.100857
8.12667 7.46090 11.33155 -0.013019 -0.053004 -0.090726
6.85271 7.92827 10.17656 -0.239376 0.007279 -0.005684
8.23788 9.01623 10.48408 -0.069028 -0.093101 -0.097883
9.21992 6.87085 4.68404 0.043673 -0.059256 -0.009572
10.11631 5.32917 4.74034 0.092012 -0.080802 -0.084269
8.32805 5.33231 4.61025 0.042465 -0.018999 0.060003
8.24558 3.91814 6.74334 0.001188 0.038991 -0.021824
9.02558 4.59670 8.20634 0.021982 0.006338 0.046917
10.02168 3.98046 6.85768 0.040184 -0.102420 0.015787
4.76940 9.02085 7.51398 -0.189505 -0.031290 0.172109
3.17522 8.30651 7.50583 -0.039474 -0.069609 0.161975
3.90347 8.76079 9.08739 0.004973 -0.179661 0.031865
4.53545 6.51345 10.15097 -0.059536 0.068045 -0.157899
5.39981 5.36733 9.03826 -0.091149 -0.037340 0.214154
3.64717 5.50343 8.96708 -0.052804 0.106229 0.077059
6.41287 6.90188 5.98571 -0.363660 -0.443869 0.193390
-----------------------------------------------------------------------------------
total drift: 0.009629 -0.009593 -0.006242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.7854095605 eV
energy without entropy= -203.6993510952 energy(sigma->0) = -203.75672341
d Force = 0.1095880E+00[ 0.565E-01, 0.163E+00] d Energy = 0.1135162E+00-0.393E-02
d Force =-0.4524613E+02[-0.458E+02,-0.447E+02] d Ewald =-0.4522696E+02-0.192E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.119E+00 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.0967
eigenvalue spectrum of G is134.3985 35.3826 15.4877 12.8654 2.8346 2.8346 2.4329 0.7347 0.7347 0.5802
0.3493 0.3493 0.2723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2706066E-01 (-0.4155448E+01)
number of electron 98.0000001 magnetization
augmentation part 10.3466895 magnetization
free energy = -0.203758343495E+03 energy without entropy= -0.203667019361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2931256E+00 (-0.2222577E+00)
number of electron 98.0000005 magnetization
augmentation part 10.2673657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1108
0.1108
free energy = -0.204051469142E+03 energy without entropy= -0.204123392597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2504241E+00 (-0.1100269E+00)
number of electron 98.0000001 magnetization
augmentation part 10.3521124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2743
0.4538 0.0949
free energy = -0.203801045043E+03 energy without entropy= -0.203729337790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4848448E-01 (-0.4796077E-01)
number of electron 98.0000001 magnetization
augmentation part 10.2981371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3645
0.8978 0.1149 0.0809
free energy = -0.203849529524E+03 energy without entropy= -0.203742177611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2940821E-01 (-0.3068255E-01)
number of electron 98.0000002 magnetization
augmentation part 10.3299659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4137
0.9974 0.4716 0.1059 0.0799
free energy = -0.203820121310E+03 energy without entropy= -0.203743214916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6021164E-02 (-0.6299639E-02)
number of electron 98.0000002 magnetization
augmentation part 10.3255655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
1.9683 1.0039 0.0795 0.1062 0.1954
free energy = -0.203826142474E+03 energy without entropy= -0.203737925225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1697031E-02 (-0.6736462E-02)
number of electron 98.0000001 magnetization
augmentation part 10.3328134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
2.1616 1.0276 0.7695 0.0795 0.1064 0.1817
free energy = -0.203824445443E+03 energy without entropy= -0.203736060905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2663935E-03 (-0.8367434E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3286310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7619
2.3027 1.0551 1.0551 0.5522 0.0795 0.1064 0.1824
free energy = -0.203824179050E+03 energy without entropy= -0.203736601185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1877926E-03 (-0.1047407E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3282606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
2.3903 1.6490 1.0871 0.8640 0.5211 0.0795 0.1064 0.1825
free energy = -0.203824366843E+03 energy without entropy= -0.203736295534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1143685E-03 (-0.3176975E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3295995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
2.5563 1.7108 1.1774 0.8001 0.8001 0.5017 0.0795 0.1064 0.1825
free energy = -0.203824481211E+03 energy without entropy= -0.203736373394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3881655E-04 (-0.7757892E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3290865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
2.6753 1.9972 1.2020 1.2020 0.8303 0.8303 0.5036 0.0795 0.1064 0.1825
free energy = -0.203824520028E+03 energy without entropy= -0.203736611473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7829041E-04 (-0.3115637E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3292976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
2.8032 2.2288 1.3319 1.3319 0.9437 0.8461 0.8461 0.0795 0.1064 0.1825
0.4998
free energy = -0.203824598318E+03 energy without entropy= -0.203736682517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5767462E-04 (-0.1477067E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3291091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
3.2173 2.3823 1.5284 1.5284 1.0624 1.0624 0.8186 0.8186 0.0795 0.1064
0.1825 0.4997
free energy = -0.203824655993E+03 energy without entropy= -0.203736789628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7322705E-04 (-0.1132184E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3292025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
3.7904 2.4911 1.8852 1.3557 1.3557 0.0795 0.1064 0.1825 1.0611 0.8473
0.8473 0.7832 0.4994
free energy = -0.203824729220E+03 energy without entropy= -0.203736857255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3563787E-04 (-0.4872527E-06)
number of electron 98.0000002 magnetization
augmentation part 10.3291281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
4.3407 2.6186 1.8633 1.4668 1.4668 0.0795 0.1064 0.1825 1.1680 0.4994
0.9492 0.9492 0.8560 0.8090
free energy = -0.203824764857E+03 energy without entropy= -0.203736908659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2351891E-04 (-0.3393691E-06)
number of electron 98.0000002 magnetization
augmentation part 10.3292087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
5.6779 2.8734 2.3988 1.6219 0.0795 0.1064 0.1825 1.2529 1.2529 1.3224
0.4994 0.8920 0.8920 0.8563 0.7705
free energy = -0.203824788376E+03 energy without entropy= -0.203736901512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1590186E-04 (-0.2265788E-06)
number of electron 98.0000002 magnetization
augmentation part 10.3291456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
6.4119 2.9445 2.5000 1.6631 0.0795 0.1064 0.1825 1.3836 1.3099 1.3099
0.4994 0.9975 0.9975 0.8523 0.8523 0.7437
free energy = -0.203824804278E+03 energy without entropy= -0.203736941231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6419492E-05 (-0.6668839E-07)
number of electron 98.0000002 magnetization
augmentation part 10.3291456 magnetization
free energy = -0.203824810698E+03 energy without entropy= -0.203736941421E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0383 2 -72.7843 3 -72.8010 4 -72.7802 5 -73.0582
6 -58.7384 7 -58.3591 8 -58.7496 9 -58.7234 10 -58.5216
11 -58.6352 12 -58.8725 13 -58.9472 14 -41.4157 15 -41.6248
16 -41.3411 17 -41.1635 18 -41.0218 19 -41.0978 20 -42.4178
21 -39.5927 22 -41.5327 23 -41.2863 24 -41.4368 25 -41.3985
26 -41.6069 27 -41.2429 28 -41.4311 29 -41.2998 30 -41.0457
31 -41.2405 32 -41.4557 33 -41.3946 34 -41.6165 35 -41.7931
36 -41.6801 37 -41.7047 38 -41.6436 39 -41.8629 40 -78.7661
E-fermi : -4.4263 XC(G=0): -1.3581 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6878 2.00000
2 -25.6537 2.00000
3 -25.5397 2.00000
4 -25.4978 2.00000
5 -25.3399 2.00000
6 -22.4854 2.00000
7 -21.9243 2.00000
8 -21.7954 2.00000
9 -21.5828 2.00000
10 -21.4976 2.00000
11 -17.4620 2.00000
12 -17.0029 2.00000
13 -16.9515 2.00000
14 -16.9223 2.00000
15 -14.9502 2.00000
16 -14.4240 2.00000
17 -14.3673 2.00000
18 -14.3107 2.00000
19 -12.3446 2.00000
20 -11.1599 2.00000
21 -11.0419 2.00000
22 -10.9170 2.00000
23 -10.8970 2.00000
24 -10.7110 2.00000
25 -10.5620 2.00000
26 -10.5140 2.00000
27 -10.4900 2.00000
28 -10.3954 2.00000
29 -10.3571 2.00000
30 -10.2735 2.00000
31 -9.6262 2.00000
32 -9.3157 2.00000
33 -9.1144 2.00000
34 -8.9451 2.00000
35 -8.8793 2.00000
36 -8.8473 2.00000
37 -8.7663 2.00000
38 -8.4532 2.00000
39 -8.3950 2.00000
40 -8.3643 2.00000
41 -7.5354 2.00000
42 -7.2305 2.00000
43 -7.0274 2.00000
44 -5.7663 2.00000
45 -5.3672 2.00000
46 -4.7157 2.05987
47 -4.6026 2.01601
48 -4.5210 1.71000
49 -4.4782 1.42313
50 -4.4014 0.79099
51 -2.2857 -0.00000
52 -0.4286 -0.00000
53 -0.0370 -0.00000
54 0.0449 -0.00000
55 0.1789 -0.00000
56 0.3083 -0.00000
57 0.4129 -0.00000
58 0.4969 -0.00000
59 0.6088 -0.00000
60 0.7256 -0.00000
61 0.7427 -0.00000
62 0.9007 0.00000
63 0.9193 0.00000
64 0.9823 0.00000
65 1.0765 0.00000
66 1.0837 0.00000
67 1.2129 0.00000
68 1.2663 0.00000
69 1.3153 0.00000
70 1.3269 0.00000
71 1.3772 0.00000
72 1.4642 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
-25.120 0.049 0.017 0.017 -0.001 7.610 -0.024 -0.008
0.049 -25.048 0.003 -0.005 -0.006 -0.024 7.576 -0.001
0.017 0.003 -25.072 0.042 0.043 -0.008 -0.001 7.588
0.017 -0.005 0.042 -25.117 0.063 -0.008 0.002 -0.020
-0.001 -0.006 0.043 0.063 -25.116 0.000 0.003 -0.020
7.610 -0.024 -0.008 -0.008 0.000 2.395 0.009 0.003
-0.024 7.576 -0.001 0.002 0.003 0.009 2.409 0.001
-0.008 -0.001 7.588 -0.020 -0.020 0.003 0.001 2.404
-0.008 0.002 -0.020 7.609 -0.030 0.002 -0.002 0.006
0.000 0.003 -0.020 -0.030 7.608 -0.000 -0.001 0.009
-0.000 0.000 0.002 0.002 -0.002 0.001 -0.003 -0.004
0.002 -0.002 -0.005 -0.010 0.006 -0.001 0.004 0.006
-0.008 0.009 -0.000 -0.000 -0.000 0.004 0.002 -0.000
-0.000 0.000 0.011 -0.008 0.000 0.000 0.001 -0.004
-0.000 -0.000 0.005 0.009 -0.008 0.003 0.000 -0.004
-0.011 0.013 -0.000 -0.000 -0.001 0.005 0.004 -0.000
-0.000 0.000 0.018 -0.012 0.000 0.001 0.002 -0.007
-0.001 -0.000 0.007 0.013 -0.014 0.005 0.001 -0.006
total augmentation occupancy for first ion, spin component: 1
2.002 -0.002 -0.000 0.000 0.000 0.011 -0.006 0.002 0.004 0.000 -0.001 -0.002 0.141 0.001 -0.071 -0.084
-0.002 2.001 0.000 -0.000 0.001 -0.006 0.013 -0.000 -0.000 0.005 0.000 0.000 -0.175 0.001 0.001 0.109
-0.000 0.000 2.001 -0.000 0.001 0.002 -0.000 0.012 0.006 0.004 -0.000 0.004 -0.001 0.075 -0.015 0.001
0.000 -0.000 -0.000 2.001 -0.000 0.003 -0.000 0.006 0.012 0.004 -0.003 0.008 0.002 0.093 -0.123 -0.000
0.000 0.001 0.001 -0.000 2.001 0.000 0.005 0.004 0.004 0.011 -0.004 -0.006 -0.071 0.027 -0.019 0.044
0.011 -0.006 0.002 0.003 0.000 0.081 -0.027 0.024 0.030 -0.001 -0.012 -0.003 0.282 0.005 -0.202 -0.088
-0.006 0.013 -0.000 -0.000 0.005 -0.027 0.097 -0.007 0.005 0.028 0.006 -0.004 -0.353 0.003 -0.013 0.111
0.002 -0.000 0.012 0.006 0.004 0.024 -0.007 0.097 0.049 0.029 0.030 0.003 -0.030 0.353 -0.028 0.012
0.004 -0.000 0.006 0.012 0.004 0.030 0.005 0.049 0.086 0.044 0.045 0.004 0.011 0.179 -0.263 -0.000
0.000 0.005 0.004 0.004 0.011 -0.001 0.028 0.029 0.044 0.088 -0.034 -0.004 -0.211 0.093 -0.152 0.072
-0.001 0.000 -0.000 -0.003 -0.004 -0.012 0.006 0.030 0.045 -0.034 1.671 0.089 0.023 -0.103 0.252 -0.011
-0.002 0.000 0.004 0.008 -0.006 -0.003 -0.004 0.003 0.004 -0.004 0.089 0.011 0.005 -0.021 0.038 -0.001
0.141 -0.175 -0.001 0.002 -0.071 0.282 -0.353 -0.030 0.011 -0.211 0.023 0.005 3.791 -0.035 -0.224 -1.176
0.001 0.001 0.075 0.093 0.027 0.005 0.003 0.353 0.179 0.093 -0.103 -0.021 -0.035 3.876 0.555 0.022
-0.071 0.001 -0.015 -0.123 -0.019 -0.202 -0.013 -0.028 -0.263 -0.152 0.252 0.038 -0.224 0.555 2.812 0.089
-0.084 0.109 0.001 -0.000 0.044 -0.088 0.111 0.012 -0.000 0.072 -0.011 -0.001 -1.176 0.022 0.089 0.390
0.000 0.002 -0.042 -0.055 -0.014 -0.002 0.010 -0.109 -0.046 -0.025 0.065 0.009 0.022 -1.240 -0.223 -0.008
0.044 0.000 0.010 0.080 0.012 0.063 0.000 0.009 0.074 0.045 -0.119 -0.014 0.089 -0.224 -0.842 -0.033
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2998.87139 1673.23774 2465.63002 -152.35185 -267.32454 -78.41595
Hartree 4391.28088 3105.12558 3772.90219 -106.87747 -169.98821 -92.35821
E(xc) -385.86311 -385.79008 -385.28813 -0.13284 -0.33007 -0.03453
Local -8457.40955 -5867.72243 -7308.94599 262.61525 425.98339 168.95471
n-local -118.68232 -116.64924 -113.65035 -0.80899 -1.13060 5.92397
augment 193.23052 194.20119 193.01947 -0.41353 0.29473 -0.10446
Kinetic 1360.13893 1380.90399 1357.77210 -3.17200 11.19704 -8.60027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3254010 -4.5853852 -6.4528275 -1.1414139 -1.2982561 -4.6347417
in kB -3.0027894 -2.1767704 -3.0632812 -0.5418511 -0.6163071 -2.2002009
external PRESSURE = -2.7476137 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
-----------------------------------------------------------------------------------------------
0.515E+02 -.866E+01 -.113E+03 -.487E+02 0.828E+01 0.109E+03 -.343E+01 0.208E+00 0.315E+01 -.861E-03 0.250E-03 -.358E-03
-.260E+02 -.253E+03 0.426E+02 0.186E+02 0.251E+03 -.310E+02 0.748E+01 0.227E+01 -.116E+02 -.945E-04 0.995E-05 -.163E-03
-.572E+02 0.669E+02 -.221E+03 0.511E+02 -.837E+02 0.217E+03 0.612E+01 0.168E+02 0.396E+01 -.148E-03 -.993E-04 -.875E-04
-.220E+03 0.156E+03 0.698E+02 0.231E+03 -.143E+03 -.612E+02 -.105E+02 -.126E+02 -.862E+01 -.158E-03 -.145E-03 -.109E-03
0.157E+03 0.485E+02 0.148E+02 -.141E+03 -.551E+02 -.368E+02 -.154E+02 0.663E+01 0.220E+02 -.264E-03 -.211E-03 -.597E-03
-.209E+03 -.202E+03 0.267E+02 0.212E+03 0.204E+03 -.268E+02 -.289E+01 -.164E+01 0.160E+00 0.594E-04 0.473E-04 -.159E-03
0.868E+02 -.184E+03 0.218E+03 -.897E+02 0.185E+03 -.221E+03 0.284E+01 -.522E+00 0.308E+01 -.148E-03 -.287E-04 -.145E-03
-.243E+03 0.500E+01 -.147E+03 0.246E+03 -.484E+01 0.148E+03 -.325E+01 -.167E+00 -.748E+00 0.626E-04 -.937E-04 -.305E-04
0.595E+02 -.937E+02 -.256E+03 -.609E+02 0.955E+02 0.258E+03 0.101E+01 -.166E+01 -.258E+01 -.395E-04 -.222E-04 -.738E-04
-.103E+03 0.970E+02 0.265E+03 0.102E+03 -.976E+02 -.269E+03 0.535E+00 0.467E+00 0.359E+01 -.313E-04 -.138E-04 -.266E-03
-.687E+02 0.283E+03 -.439E+02 0.684E+02 -.286E+03 0.451E+02 0.273E+00 0.318E+01 -.120E+01 -.718E-04 -.302E-03 0.601E-04
0.188E+03 -.161E+03 -.260E+02 -.189E+03 0.164E+03 0.265E+02 0.117E+01 -.283E+01 -.538E+00 -.310E-03 0.178E-03 -.264E-03
0.130E+03 0.149E+03 -.156E+03 -.130E+03 -.151E+03 0.159E+03 0.866E-01 0.161E+01 -.230E+01 -.179E-03 -.389E-03 -.282E-04
-.225E+02 -.952E+02 0.514E+01 0.220E+02 0.101E+03 -.530E+01 0.493E+00 -.543E+01 0.191E+00 0.150E-04 0.211E-04 -.385E-04
-.693E+02 -.314E+02 -.449E+02 0.720E+02 0.301E+02 0.495E+02 -.272E+01 0.121E+01 -.467E+01 0.210E-04 0.754E-05 -.431E-04
-.738E+02 -.173E+02 0.592E+02 0.770E+02 0.159E+02 -.632E+02 -.314E+01 0.140E+01 0.408E+01 0.311E-04 0.147E-04 -.280E-04
0.235E+02 -.916E+02 0.308E+02 -.244E+02 0.970E+02 -.309E+02 0.911E+00 -.532E+01 0.144E+00 -.193E-04 0.535E-05 -.243E-04
0.728E+02 -.186E+02 0.486E+02 -.778E+02 0.158E+02 -.488E+02 0.504E+01 0.284E+01 0.101E+00 -.467E-04 -.315E-04 -.199E-04
-.210E+02 -.155E+02 0.940E+02 0.235E+02 0.143E+02 -.986E+02 -.251E+01 0.133E+01 0.450E+01 -.228E-04 0.250E-07 -.907E-05
0.102E+03 0.483E+02 0.327E+01 -.109E+03 -.503E+02 0.129E+01 0.650E+01 0.221E+01 -.404E+01 -.564E-04 -.551E-04 -.114E-03
0.233E+02 0.135E+02 0.181E+02 -.233E+02 -.135E+02 -.180E+02 -.889E-02 0.673E-02 0.279E-01 -.338E-04 0.450E-05 0.220E-04
-.836E+02 0.306E+02 0.921E+01 0.866E+02 -.332E+02 -.131E+02 -.312E+01 0.257E+01 0.388E+01 0.672E-04 -.387E-04 -.251E-04
-.629E+02 -.620E+02 -.355E+02 0.647E+02 0.668E+02 0.360E+02 -.195E+01 -.486E+01 -.643E+00 0.371E-04 0.384E-05 -.881E-05
-.472E+02 0.341E+02 -.796E+02 0.482E+02 -.367E+02 0.843E+02 -.102E+01 0.253E+01 -.470E+01 0.381E-04 -.426E-04 0.133E-04
-.378E+01 0.190E+02 -.950E+02 0.472E+01 -.216E+02 0.998E+02 -.939E+00 0.244E+01 -.479E+01 -.340E-05 -.968E-05 -.183E-04
0.645E+02 -.167E+02 -.461E+02 -.699E+02 0.166E+02 0.453E+02 0.544E+01 0.109E+00 0.796E+00 -.179E-04 0.320E-05 -.132E-04
-.107E+02 -.809E+02 -.504E+02 0.121E+02 0.860E+02 0.510E+02 -.144E+01 -.509E+01 -.624E+00 -.194E-04 0.212E-04 -.638E-05
-.296E+02 -.358E+02 0.778E+02 0.297E+02 0.410E+02 -.799E+02 -.100E+00 -.518E+01 0.209E+01 -.228E-05 0.175E-04 -.341E-04
-.705E+02 0.437E+02 0.568E+02 0.750E+02 -.462E+02 -.585E+02 -.448E+01 0.250E+01 0.170E+01 0.738E-04 -.311E-04 -.389E-04
0.347E+02 0.539E+02 0.738E+02 -.390E+02 -.563E+02 -.760E+02 0.431E+01 0.242E+01 0.225E+01 -.573E-04 -.147E-04 -.927E-05
0.392E+02 0.848E+02 0.176E+02 -.433E+02 -.876E+02 -.194E+02 0.409E+01 0.292E+01 0.174E+01 -.514E-04 -.367E-04 -.716E-05
-.127E+02 0.561E+02 -.701E+02 0.123E+02 -.558E+02 0.756E+02 0.363E+00 -.293E+00 -.556E+01 -.134E-04 -.472E-04 0.119E-04
-.673E+02 0.721E+02 0.922E+01 0.718E+02 -.750E+02 -.104E+02 -.454E+01 0.275E+01 0.120E+01 0.506E-04 -.576E-04 -.977E-05
0.111E+02 -.716E+02 0.244E+02 -.802E+01 0.752E+02 -.273E+02 -.317E+01 -.348E+01 0.289E+01 -.340E-04 0.267E-04 -.710E-04
0.814E+02 -.180E+02 0.299E+02 -.858E+02 0.178E+02 -.325E+02 0.445E+01 0.189E+00 0.276E+01 -.887E-04 -.289E-04 -.896E-04
0.426E+02 -.485E+02 -.624E+02 -.438E+02 0.505E+02 0.673E+02 0.110E+01 -.215E+01 -.483E+01 -.640E-04 0.366E-04 0.329E-05
0.281E+02 -.166E+01 -.831E+02 -.284E+02 0.361E+01 0.878E+02 0.239E+00 -.188E+01 -.490E+01 -.516E-04 -.257E-04 0.337E-04
-.122E+02 0.739E+02 -.251E+02 0.162E+02 -.776E+02 0.249E+02 -.408E+01 0.369E+01 0.382E+00 0.198E-05 -.103E-03 -.404E-04
0.718E+02 0.540E+02 -.115E+02 -.761E+02 -.567E+02 0.108E+02 0.435E+01 0.277E+01 0.701E+00 -.961E-04 -.813E-04 -.587E-04
0.272E+03 0.112E+03 0.338E+03 -.257E+03 -.107E+03 -.369E+03 -.137E+02 -.541E+01 0.311E+02 -.344E-03 -.123E-03 -.320E-03
-----------------------------------------------------------------------------------------------
0.256E+02 -.654E+01 -.341E+02 -.171E-12 0.426E-13 -.568E-13 -.256E+02 0.653E+01 0.341E+02 -.287E-02 -.138E-02 -.317E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.95001 7.32722 7.32082 -0.693028 -0.173638 -1.001576
8.32752 9.16455 6.47079 0.001305 -0.034351 0.015991
8.63706 7.25555 9.28971 0.027196 -0.046127 0.186447
9.16809 5.85402 6.52555 0.203287 -0.048195 -0.017180
4.77024 7.04809 8.07466 0.022824 0.017312 -0.024073
9.62786 9.79339 6.54731 0.021568 -0.021882 0.076491
7.57138 9.53956 5.29188 -0.022295 0.042930 -0.025202
10.08126 7.31219 9.56221 -0.049876 -0.004481 -0.282752
7.92840 7.95356 10.35200 -0.353064 0.081820 -0.161981
9.20379 5.84065 5.07304 0.085791 -0.104473 -0.020195
9.10340 4.52887 7.11019 -0.010351 -0.008523 0.061339
4.12991 8.32375 8.09665 0.017084 -0.153576 -0.089736
4.57725 6.10691 9.11805 -0.057671 -0.069711 0.131077
9.52353 10.89235 6.50622 0.020020 0.082993 0.032628
10.15566 9.53719 7.47963 -0.069534 -0.014629 -0.031955
10.27725 9.50025 5.69604 0.072159 0.013720 -0.008855
7.39873 10.63181 5.26970 0.037557 0.040800 0.020074
6.60757 9.01554 5.28251 0.013395 0.020826 -0.045218
8.10828 9.26695 4.36023 -0.006031 0.055739 -0.091871
5.60921 6.60860 6.47639 -0.334337 0.196445 0.518015
2.79730 5.62045 5.36714 0.051957 0.027319 0.070814
10.68297 6.80740 8.79052 -0.159364 0.006286 -0.055834
10.47872 8.34500 9.68930 -0.128406 -0.022906 -0.119812
10.27864 6.79908 10.52167 -0.059273 -0.095287 0.015137
8.12672 7.45643 11.31829 -0.005377 -0.068979 0.042532
6.84004 7.92870 10.17565 0.064082 0.026586 0.060273
8.23453 9.01500 10.47434 -0.032448 -0.001692 -0.068382
9.22477 6.86723 4.68168 0.035955 0.026970 -0.028575
10.12123 5.32335 4.73250 -0.004326 -0.008339 -0.021389
8.33249 5.32972 4.61493 0.022698 0.002525 0.071454
8.24645 3.92270 6.74141 0.033050 0.062255 -0.016670
9.02806 4.59698 8.20740 0.036083 -0.010798 -0.053951
10.02370 3.97202 6.85950 0.053837 -0.090621 0.000795
4.76354 9.02462 7.52586 -0.087693 0.099740 0.021788
3.17441 8.28264 7.52065 0.030639 -0.034907 0.162241
3.90798 8.74969 9.09291 -0.033786 -0.106037 0.128507
4.52575 6.52040 10.15244 -0.031818 0.068247 -0.147960
5.39556 5.36807 9.04911 -0.117713 -0.055934 0.211768
3.63718 5.52078 8.97210 -0.003628 0.123361 0.013111
6.39922 6.88043 5.96412 1.409532 0.179213 0.472687
-----------------------------------------------------------------------------------
total drift: 0.013242 -0.008532 -0.004940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.8248106978 eV
energy without entropy= -203.7369414209 energy(sigma->0) = -203.79552094
d Force = 0.4570220E-01[-0.700E-01, 0.161E+00] d Energy = 0.3940114E-01 0.630E-02
d Force =-0.8211404E+00[-0.158E+01,-0.665E-01] d Ewald =-0.8674973E+00 0.464E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.238E+00 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.6496
eigenvalue spectrum of G is135.2148 30.1788 26.9578 8.4190 6.3142 6.3142 2.5063 0.6537 0.6537 0.7058
0.4005 0.4005 0.3499 0.0254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5518491E-01 (-0.1361643E+01)
number of electron 97.9999993 magnetization
augmentation part 10.3333863 magnetization
free energy = -0.203879989191E+03 energy without entropy= -0.203782656428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1748609E+00 (-0.1053285E+00)
number of electron 97.9999992 magnetization
augmentation part 10.2858922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1027
0.1027
free energy = -0.204054850046E+03 energy without entropy= -0.204097221014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1657305E+00 (-0.1012078E+00)
number of electron 97.9999992 magnetization
augmentation part 10.3649549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1448
0.2114 0.0783
free energy = -0.203889119521E+03 energy without entropy= -0.203826805353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1149305E-01 (-0.1339049E-01)
number of electron 97.9999993 magnetization
augmentation part 10.3229079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3789
0.9468 0.1199 0.0699
free energy = -0.203900612570E+03 energy without entropy= -0.203799381560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1502638E-02 (-0.2757104E-02)
number of electron 97.9999993 magnetization
augmentation part 10.3318881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4361
0.9975 0.5585 0.1183 0.0699
free energy = -0.203902115208E+03 energy without entropy= -0.203811391029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1144670E-02 (-0.3970136E-02)
number of electron 97.9999993 magnetization
augmentation part 10.3313394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.7272 1.0332 0.0699 0.1180 0.1881
free energy = -0.203903259878E+03 energy without entropy= -0.203812471443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1318943E-02 (-0.1144734E-02)
number of electron 97.9999993 magnetization
augmentation part 10.3315687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
2.0919 0.9932 0.9932 0.0699 0.1181 0.1912
free energy = -0.203901940935E+03 energy without entropy= -0.203809479017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4514280E-03 (-0.9303310E-04)
number of electron 97.9999993 magnetization
augmentation part 10.3316890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
2.2285 1.1602 1.1602 0.7193 0.0699 0.1181 0.1914
free energy = -0.203902392363E+03 energy without entropy= -0.203809981135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5889141E-04 (-0.8124286E-05)
number of electron 97.9999993 magnetization
augmentation part 10.3317082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
2.3207 1.2856 1.2856 0.7581 0.7581 0.0699 0.1181 0.1914
free energy = -0.203902451254E+03 energy without entropy= -0.203810467734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6940920E-05 (-0.2163888E-05)
number of electron 97.9999993 magnetization
augmentation part 10.3317082 magnetization
free energy = -0.203902458195E+03 energy without entropy= -0.203810262620E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0189 2 -72.7877 3 -72.8041 4 -72.7799 5 -73.0245
6 -58.7399 7 -58.3769 8 -58.7491 9 -58.7210 10 -58.5256
11 -58.6385 12 -58.8570 13 -58.9233 14 -41.4179 15 -41.6411
16 -41.3404 17 -41.1770 18 -41.0490 19 -41.1135 20 -42.3990
21 -39.5871 22 -41.5664 23 -41.3019 24 -41.3965 25 -41.3565
26 -41.6447 27 -41.2594 28 -41.4292 29 -41.3079 30 -41.0616
31 -41.2488 32 -41.4646 33 -41.3855 34 -41.6039 35 -41.7760
36 -41.6477 37 -41.7126 38 -41.6157 39 -41.8126 40 -78.8225
E-fermi : -4.4253 XC(G=0): -1.3455 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6917 2.00000
2 -25.6565 2.00000
3 -25.5245 2.00000
4 -25.4844 2.00000
5 -25.3241 2.00000
6 -22.5268 2.00000
7 -21.8949 2.00000
8 -21.7993 2.00000
9 -21.5924 2.00000
10 -21.5027 2.00000
11 -17.4234 2.00000
12 -17.0124 2.00000
13 -16.9614 2.00000
14 -16.9337 2.00000
15 -14.9468 2.00000
16 -14.4262 2.00000
17 -14.3615 2.00000
18 -14.3156 2.00000
19 -12.3604 2.00000
20 -11.1859 2.00000
21 -11.0517 2.00000
22 -10.8937 2.00000
23 -10.8701 2.00000
24 -10.6962 2.00000
25 -10.5649 2.00000
26 -10.5201 2.00000
27 -10.4933 2.00000
28 -10.4031 2.00000
29 -10.3632 2.00000
30 -10.2827 2.00000
31 -9.6816 2.00000
32 -9.2930 2.00000
33 -9.1181 2.00000
34 -8.9343 2.00000
35 -8.8841 2.00000
36 -8.8444 2.00000
37 -8.7397 2.00000
38 -8.4884 2.00000
39 -8.4063 2.00000
40 -8.3878 2.00000
41 -7.5382 2.00000
42 -7.2278 2.00000
43 -7.0627 2.00000
44 -5.8126 2.00000
45 -5.4136 2.00000
46 -4.7193 2.05791
47 -4.6035 2.01966
48 -4.5158 1.68584
49 -4.4741 1.40015
50 -4.4058 0.83645
51 -2.1880 -0.00000
52 -0.4227 -0.00000
53 -0.0268 -0.00000
54 0.0550 -0.00000
55 0.1760 -0.00000
56 0.3191 -0.00000
57 0.4109 -0.00000
58 0.5139 -0.00000
59 0.6212 -0.00000
60 0.7254 -0.00000
61 0.7434 -0.00000
62 0.9168 0.00000
63 0.9364 0.00000
64 0.9915 0.00000
65 1.0807 0.00000
66 1.0994 0.00000
67 1.2223 0.00000
68 1.2811 0.00000
69 1.3407 0.00000
70 1.3463 0.00000
71 1.3892 0.00000
72 1.4533 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3008.41116 1678.76831 2473.22390 -156.48790 -263.31571 -83.65000
Hartree 4395.08969 3115.03485 3781.12342 -110.72642 -168.85040 -100.15674
E(xc) -385.89524 -385.87813 -385.35851 -0.13779 -0.32245 -0.03174
Local -8470.10440 -5883.75196 -7325.17540 270.03809 421.68329 182.10389
n-local -118.50859 -116.79760 -113.36802 -0.67598 -1.07026 6.22040
augment 193.17970 194.33136 193.03312 -0.40421 0.24399 -0.19426
Kinetic 1359.89597 1381.64122 1358.00488 -2.56391 10.73886 -8.32666
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8238538 -4.5440810 -6.4087430 -0.9581108 -0.8927001 -4.0351107
in kB -2.7646953 -2.1571625 -3.0423534 -0.4548336 -0.4237819 -1.9155446
external PRESSURE = -2.6547371 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
-----------------------------------------------------------------------------------------------
0.445E+02 -.111E+02 -.116E+03 -.418E+02 0.108E+02 0.112E+03 -.315E+01 0.146E+00 0.324E+01 -.259E-01 -.131E-01 0.366E-01
-.260E+02 -.254E+03 0.441E+02 0.185E+02 0.251E+03 -.325E+02 0.750E+01 0.248E+01 -.116E+02 -.404E-02 -.677E-02 0.255E-02
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0.156E+03 0.477E+02 0.132E+02 -.140E+03 -.541E+02 -.346E+02 -.159E+02 0.640E+01 0.214E+02 0.773E-02 0.814E-02 0.411E-02
-.210E+03 -.203E+03 0.265E+02 0.213E+03 0.204E+03 -.266E+02 -.289E+01 -.162E+01 0.107E+00 0.294E-02 -.317E-04 0.532E-02
0.872E+02 -.184E+03 0.218E+03 -.900E+02 0.185E+03 -.221E+03 0.280E+01 -.543E+00 0.307E+01 -.101E-01 -.670E-03 -.615E-02
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0.597E+02 -.943E+02 -.257E+03 -.610E+02 0.960E+02 0.259E+03 0.118E+01 -.175E+01 -.249E+01 0.533E-02 -.725E-02 -.143E-01
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0.189E+03 -.160E+03 -.249E+02 -.190E+03 0.163E+03 0.253E+02 0.120E+01 -.273E+01 -.437E+00 0.571E-02 -.667E-02 -.101E-02
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0.235E+02 -.917E+02 0.306E+02 -.244E+02 0.971E+02 -.307E+02 0.903E+00 -.532E+01 0.132E+00 -.153E-02 0.328E-03 -.881E-03
0.731E+02 -.185E+02 0.487E+02 -.782E+02 0.157E+02 -.489E+02 0.505E+01 0.283E+01 0.110E+00 -.257E-02 -.130E-02 -.432E-03
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-.412E+01 0.191E+02 -.949E+02 0.504E+01 -.215E+02 0.995E+02 -.966E+00 0.242E+01 -.471E+01 0.161E-03 -.152E-03 -.296E-02
0.647E+02 -.168E+02 -.464E+02 -.703E+02 0.167E+02 0.457E+02 0.552E+01 0.114E+00 0.772E+00 0.182E-02 -.868E-03 -.171E-02
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-.705E+02 0.438E+02 0.570E+02 0.750E+02 -.463E+02 -.587E+02 -.448E+01 0.250E+01 0.172E+01 -.677E-03 -.482E-04 -.250E-03
0.348E+02 0.540E+02 0.739E+02 -.391E+02 -.564E+02 -.760E+02 0.433E+01 0.242E+01 0.224E+01 -.830E-03 0.375E-03 -.438E-03
0.393E+02 0.849E+02 0.177E+02 -.434E+02 -.877E+02 -.195E+02 0.410E+01 0.291E+01 0.175E+01 -.187E-03 0.326E-03 0.346E-03
-.127E+02 0.562E+02 -.702E+02 0.123E+02 -.559E+02 0.757E+02 0.367E+00 -.291E+00 -.557E+01 -.258E-03 0.130E-02 0.122E-02
-.671E+02 0.723E+02 0.913E+01 0.716E+02 -.751E+02 -.103E+02 -.451E+01 0.276E+01 0.119E+01 -.244E-03 0.889E-04 0.567E-03
0.115E+02 -.719E+02 0.244E+02 -.840E+01 0.755E+02 -.273E+02 -.314E+01 -.353E+01 0.288E+01 0.840E-04 -.198E-02 0.102E-03
0.816E+02 -.174E+02 0.297E+02 -.860E+02 0.171E+02 -.323E+02 0.447E+01 0.216E+00 0.273E+01 0.231E-02 -.391E-03 0.256E-03
0.428E+02 -.484E+02 -.622E+02 -.439E+02 0.504E+02 0.671E+02 0.109E+01 -.213E+01 -.480E+01 0.131E-02 -.140E-02 -.158E-02
0.284E+02 -.172E+01 -.831E+02 -.287E+02 0.371E+01 0.880E+02 0.259E+00 -.189E+01 -.493E+01 0.900E-03 0.580E-03 -.218E-02
-.119E+02 0.741E+02 -.254E+02 0.158E+02 -.779E+02 0.253E+02 -.406E+01 0.372E+01 0.338E+00 0.965E-04 0.260E-02 -.165E-03
0.719E+02 0.535E+02 -.112E+02 -.762E+02 -.560E+02 0.105E+02 0.434E+01 0.272E+01 0.703E+00 0.153E-02 0.202E-02 -.271E-04
0.278E+03 0.118E+03 0.343E+03 -.264E+03 -.115E+03 -.373E+03 -.135E+02 -.368E+01 0.313E+02 0.177E-01 0.497E-02 0.119E-01
-----------------------------------------------------------------------------------------------
0.253E+02 -.774E+01 -.341E+02 -.568E-13 -.441E-12 0.227E-12 -.252E+02 0.774E+01 0.340E+02 -.293E-01 -.135E-01 0.291E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.95004 7.32582 7.31811 -0.521672 -0.139353 -0.826982
8.32757 9.16238 6.46708 -0.004655 -0.026484 0.011053
8.63090 7.25451 9.28712 -0.052184 -0.061324 0.080442
9.17490 5.85214 6.52506 0.208246 -0.012450 -0.038184
4.79006 7.05488 8.08517 0.019993 -0.000311 0.035955
9.62633 9.79115 6.54848 0.029295 0.014216 0.011611
7.57141 9.54166 5.28934 -0.009463 0.049454 -0.014665
10.07380 7.31184 9.55196 -0.079722 -0.053995 -0.028279
7.92135 7.95511 10.34665 -0.134453 -0.040432 0.008410
9.20737 5.83860 5.07223 0.094182 -0.067790 -0.000206
9.10525 4.52905 7.11026 0.044977 -0.054816 0.034579
4.13277 8.32325 8.10093 0.032024 -0.122571 0.008413
4.57912 6.10927 9.12581 -0.083423 -0.091655 0.004660
9.52134 10.89018 6.50835 0.026654 0.085179 0.035033
10.15148 9.53419 7.48041 -0.050518 -0.025198 0.003765
10.27896 9.50080 5.69783 0.062972 0.016505 0.003704
7.40011 10.63425 5.26985 0.037744 0.039453 0.026054
6.60669 9.01992 5.27822 0.011988 0.015591 -0.041652
8.10696 9.27223 4.35623 -0.000243 0.048139 -0.092142
5.62335 6.63581 6.49045 -0.169294 0.227794 0.428072
2.77522 5.59904 5.32419 0.042583 0.024351 0.060913
10.67461 6.80695 8.78396 -0.121591 -0.033197 -0.127507
10.46845 8.34347 9.68107 -0.092605 0.021857 -0.116926
10.26945 6.79721 10.51590 -0.045842 -0.035673 -0.087080
8.12749 7.45402 11.31441 -0.048086 0.004607 -0.050427
6.83643 7.92987 10.17753 -0.056691 0.022014 0.017227
8.23336 9.01306 10.46904 -0.039066 0.049067 -0.062741
9.22680 6.86583 4.68047 0.039610 0.006374 -0.018740
10.12273 5.32104 4.72818 0.009141 -0.016858 -0.023768
8.33447 5.32872 4.61762 0.007171 -0.009343 0.061336
8.24747 3.92497 6.74066 0.022740 0.057606 -0.020550
9.02927 4.59684 8.20669 0.034967 -0.006125 -0.031247
10.02495 3.96753 6.86044 0.016743 -0.070879 0.012297
4.75901 9.03221 7.53344 -0.082864 0.100565 0.001470
3.17441 8.27498 7.53110 0.022420 -0.055807 0.146796
3.90949 8.74862 9.10001 -0.028521 -0.130480 0.066752
4.52404 6.52297 10.15730 -0.031363 0.098512 -0.085807
5.39250 5.36446 9.06525 -0.121231 -0.042886 0.194819
3.63270 5.52989 8.97708 0.045925 0.163541 -0.001469
6.43308 6.87298 5.98122 0.964114 0.052801 0.415010
-----------------------------------------------------------------------------------
total drift: 0.008048 -0.013284 -0.008763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.9024581952 eV
energy without entropy= -203.8102626198 energy(sigma->0) = -203.87172634
d Force = 0.7732018E-01[ 0.684E-01, 0.862E-01] d Energy = 0.7764750E-01-0.327E-03
d Force =-0.2266595E+02[-0.228E+02,-0.226E+02] d Ewald =-0.2266421E+02-0.174E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.135E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.7140
eigenvalue spectrum of G is137.5312 40.1649 40.1649 9.2039 9.2039 6.3211 3.0305 1.2531 0.5527 0.7547
0.7547 0.7043 0.3780 0.3780 0.3133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3431468E-01 (-0.6061219E+00)
number of electron 97.9999957 magnetization
augmentation part 10.3377143 magnetization
free energy = -0.203936765939E+03 energy without entropy= -0.203839677008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6549336E-01 (-0.4820357E-01)
number of electron 97.9999954 magnetization
augmentation part 10.2973720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0867
0.0867
free energy = -0.204002259295E+03 energy without entropy= -0.203971945305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6501199E-01 (-0.3848293E-01)
number of electron 97.9999956 magnetization
augmentation part 10.3476682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2268
0.3819 0.0716
free energy = -0.203937247305E+03 energy without entropy= -0.203850832853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1641088E-01 (-0.6365401E-02)
number of electron 97.9999957 magnetization
augmentation part 10.3218516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3453
0.8727 0.0965 0.0667
free energy = -0.203953658187E+03 energy without entropy= -0.203846738006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5369852E-02 (-0.3376554E-02)
number of electron 97.9999956 magnetization
augmentation part 10.3348260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4017
0.8777 0.5673 0.0952 0.0666
free energy = -0.203948288335E+03 energy without entropy= -0.203853316226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2004347E-02 (-0.1615050E-02)
number of electron 97.9999957 magnetization
augmentation part 10.3344484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5978
1.5973 1.0410 0.0667 0.0951 0.1888
free energy = -0.203950292682E+03 energy without entropy= -0.203856132787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4679699E-03 (-0.7757340E-03)
number of electron 97.9999957 magnetization
augmentation part 10.3348830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
1.9123 1.0518 0.5172 0.0666 0.0951 0.1882
free energy = -0.203949824712E+03 energy without entropy= -0.203855938655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1469283E-03 (-0.9876160E-04)
number of electron 97.9999956 magnetization
augmentation part 10.3348730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
2.1428 0.9748 0.9748 0.4454 0.0666 0.0951 0.1875
free energy = -0.203949971640E+03 energy without entropy= -0.203855031100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4256355E-04 (-0.1186081E-04)
number of electron 97.9999957 magnetization
augmentation part 10.3346384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
2.3179 1.2511 1.2511 0.7269 0.4558 0.0666 0.0951 0.1875
free energy = -0.203950014204E+03 energy without entropy= -0.203855074594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1602296E-04 (-0.1355854E-05)
number of electron 97.9999957 magnetization
augmentation part 10.3345824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8781
2.5195 1.6899 1.1919 0.8494 0.8494 0.4532 0.0666 0.0951 0.1875
free energy = -0.203950030227E+03 energy without entropy= -0.203855108227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1866055E-04 (-0.7245305E-06)
number of electron 97.9999957 magnetization
augmentation part 10.3345807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
2.5584 1.6355 1.1573 1.1573 1.1094 0.7822 0.4541 0.0666 0.0951 0.1875
free energy = -0.203950048887E+03 energy without entropy= -0.203855112034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1878323E-04 (-0.2574512E-06)
number of electron 97.9999957 magnetization
augmentation part 10.3346155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.4962 2.4962 1.4826 1.4826 0.9247 0.9247 0.7887 0.4540 0.0666 0.0951
0.1875
free energy = -0.203950067670E+03 energy without entropy= -0.203855133970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3008528E-04 (-0.3200585E-06)
number of electron 97.9999957 magnetization
augmentation part 10.3346111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
2.9265 2.5151 1.5003 1.5003 1.0128 1.0128 0.8125 0.8125 0.0666 0.0951
0.1875 0.4541
free energy = -0.203950097756E+03 energy without entropy= -0.203855144450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1362042E-04 (-0.1201714E-06)
number of electron 97.9999957 magnetization
augmentation part 10.3346369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
3.8447 2.5076 1.7430 1.7430 1.3588 0.0666 0.0951 0.1875 0.4541 1.0175
0.8794 0.8794 0.7617
free energy = -0.203950111376E+03 energy without entropy= -0.203855158954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1724046E-04 (-0.1593364E-06)
number of electron 97.9999957 magnetization
augmentation part 10.3346312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
4.8600 2.5915 2.0605 1.4311 1.4311 0.0666 0.0951 0.1875 0.4541 0.9912
0.9912 1.0006 0.7860 0.7860
free energy = -0.203950128616E+03 energy without entropy= -0.203855184848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4171484E-05 (-0.3951784E-07)
number of electron 97.9999957 magnetization
augmentation part 10.3346312 magnetization
free energy = -0.203950132788E+03 energy without entropy= -0.203855190442E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0085 2 -72.7895 3 -72.8043 4 -72.7760 5 -73.0070
6 -58.7395 7 -58.3943 8 -58.7432 9 -58.7153 10 -58.5311
11 -58.6382 12 -58.8508 13 -58.9097 14 -41.4212 15 -41.6365
16 -41.3476 17 -41.1906 18 -41.0753 19 -41.1239 20 -42.4542
21 -39.5865 22 -41.5415 23 -41.2991 24 -41.4190 25 -41.3847
26 -41.6089 27 -41.2532 28 -41.4350 29 -41.3167 30 -41.0688
31 -41.2530 32 -41.4620 33 -41.3975 34 -41.5979 35 -41.7525
36 -41.6649 37 -41.6934 38 -41.6055 39 -41.7968 40 -78.8868
E-fermi : -4.4268 XC(G=0): -1.3515 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7187 2.00000
2 -25.6546 2.00000
3 -25.5150 2.00000
4 -25.4788 2.00000
5 -25.3167 2.00000
6 -22.5953 2.00000
7 -21.8811 2.00000
8 -21.7992 2.00000
9 -21.5978 2.00000
10 -21.5063 2.00000
11 -17.4016 2.00000
12 -17.0146 2.00000
13 -16.9677 2.00000
14 -16.9299 2.00000
15 -14.9429 2.00000
16 -14.4284 2.00000
17 -14.3608 2.00000
18 -14.3205 2.00000
19 -12.3709 2.00000
20 -11.2001 2.00000
21 -11.0590 2.00000
22 -10.8796 2.00000
23 -10.8620 2.00000
24 -10.6909 2.00000
25 -10.5699 2.00000
26 -10.5218 2.00000
27 -10.4926 2.00000
28 -10.4084 2.00000
29 -10.3679 2.00000
30 -10.2809 2.00000
31 -9.7433 2.00000
32 -9.2789 2.00000
33 -9.1280 2.00000
34 -8.9464 2.00000
35 -8.8927 2.00000
36 -8.8536 2.00000
37 -8.7260 2.00000
38 -8.4680 2.00000
39 -8.4108 2.00000
40 -8.3953 2.00000
41 -7.5460 2.00000
42 -7.2389 2.00000
43 -7.0932 2.00000
44 -5.8774 2.00000
45 -5.4556 2.00000
46 -4.7237 2.05671
47 -4.6036 2.01707
48 -4.5155 1.67498
49 -4.4743 1.38964
50 -4.4104 0.86161
51 -2.1281 -0.00000
52 -0.4244 -0.00000
53 -0.0250 -0.00000
54 0.0540 -0.00000
55 0.1732 -0.00000
56 0.3123 -0.00000
57 0.4092 -0.00000
58 0.5134 -0.00000
59 0.6234 -0.00000
60 0.7224 -0.00000
61 0.7526 -0.00000
62 0.9162 0.00000
63 0.9284 0.00000
64 0.9834 0.00000
65 1.0724 0.00000
66 1.0894 0.00000
67 1.2174 0.00000
68 1.2761 0.00000
69 1.3239 0.00000
70 1.3565 0.00000
71 1.3884 0.00000
72 1.4527 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
-25.094 0.053 0.014 0.017 -0.001 7.597 -0.026 -0.006
0.053 -25.028 0.003 -0.002 -0.007 -0.026 7.565 -0.002
0.014 0.003 -25.047 0.044 0.038 -0.006 -0.002 7.575
0.017 -0.002 0.044 -25.089 0.067 -0.008 0.001 -0.021
-0.001 -0.007 0.038 0.067 -25.091 0.000 0.003 -0.018
7.597 -0.026 -0.006 -0.008 0.000 2.402 0.010 0.002
-0.026 7.565 -0.002 0.001 0.003 0.010 2.415 0.001
-0.006 -0.002 7.575 -0.021 -0.018 0.002 0.001 2.411
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0.000 0.003 -0.018 -0.032 7.595 -0.000 -0.001 0.008
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.001 0.000 0.000 2.002 0.000 0.005 0.004 0.005 0.012 -0.003 -0.005 -0.076 0.020 -0.030 0.047
0.012 -0.006 0.002 0.004 0.000 0.086 -0.024 0.023 0.032 -0.001 -0.006 -0.002 0.267 -0.010 -0.221 -0.083
-0.006 0.014 -0.000 0.001 0.005 -0.024 0.097 -0.006 0.009 0.029 0.008 -0.003 -0.359 -0.005 -0.031 0.114
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0.134 -0.177 -0.002 -0.003 -0.076 0.267 -0.359 -0.032 -0.007 -0.222 0.017 0.002 3.827 0.001 -0.141 -1.191
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0.047 0.003 0.011 0.088 0.018 0.069 0.007 0.012 0.090 0.054 -0.092 -0.010 0.055 -0.288 -0.928 -0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3017.61786 1683.55775 2474.01721 -157.95111 -261.47827 -88.82920
Hartree 4400.18119 3122.30753 3783.29193 -112.61028 -168.25787 -106.66313
E(xc) -385.93065 -385.95201 -385.42290 -0.13796 -0.31620 -0.02906
Local -8484.19060 -5896.14593 -7328.12830 272.99217 419.53489 193.73870
n-local -118.27764 -116.82404 -113.39455 -0.51770 -1.00491 6.46128
augment 193.13235 194.41456 193.09210 -0.40844 0.21210 -0.26020
Kinetic 1359.93530 1382.08840 1358.30730 -2.22457 10.47963 -8.15245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4243187 -4.4458750 -6.1293356 -0.8579056 -0.8306336 -3.7340649
in kB -2.5750283 -2.1105423 -2.9097133 -0.4072643 -0.3943177 -1.7726323
external PRESSURE = -2.5317613 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
-----------------------------------------------------------------------------------------------
0.384E+02 -.128E+02 -.120E+03 -.358E+02 0.126E+02 0.116E+03 -.292E+01 0.145E+00 0.346E+01 0.574E-04 -.490E-03 0.874E-03
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0.430E+02 -.483E+02 -.623E+02 -.441E+02 0.503E+02 0.673E+02 0.111E+01 -.213E+01 -.482E+01 0.591E-04 -.738E-04 -.693E-04
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0.284E+03 0.123E+03 0.346E+03 -.270E+03 -.120E+03 -.377E+03 -.132E+02 -.244E+01 0.316E+02 0.636E-03 -.309E-03 0.720E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.871E+01 -.340E+02 0.341E-12 -.711E-13 0.171E-12 -.251E+02 0.869E+01 0.340E+02 0.949E-03 -.364E-03 0.474E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.94663 7.32432 7.30996 -0.283948 -0.102991 -0.549463
8.32738 9.16084 6.46488 0.009949 0.004109 -0.012248
8.62568 7.25315 9.28499 -0.057710 -0.071000 0.036452
9.18093 5.85113 6.52414 0.201746 -0.006443 -0.016094
4.80286 7.05786 8.09197 -0.004164 0.078716 0.041823
9.62563 9.79036 6.54816 0.027551 0.009100 0.048761
7.57180 9.54330 5.28790 -0.014871 0.042993 -0.022979
10.06821 7.31067 9.54939 -0.051231 -0.048181 -0.165648
7.91988 7.95404 10.34626 -0.262175 0.019750 -0.107058
9.21042 5.83733 5.07204 0.081456 -0.062785 -0.019034
9.10768 4.52822 7.10991 0.018020 -0.028382 0.046933
4.13462 8.32363 8.10569 0.037461 -0.190070 -0.078059
4.57953 6.11009 9.12846 -0.080149 -0.059901 0.055354
9.52052 10.88916 6.50988 0.024229 0.093169 0.033294
10.14881 9.53218 7.48122 -0.051311 -0.021741 -0.005077
10.28021 9.50162 5.69938 0.069939 0.009856 -0.013471
7.40124 10.63596 5.27021 0.035081 0.040306 0.029330
6.60637 9.02272 5.27547 0.012642 0.020110 -0.042317
8.10623 9.27577 4.35331 0.000900 0.046935 -0.083548
5.63488 6.65495 6.50161 -0.210468 0.196979 0.449310
2.76306 5.58723 5.30050 0.037974 0.022997 0.055652
10.66882 6.80597 8.77814 -0.150683 -0.008807 -0.078243
10.46215 8.34313 9.67529 -0.088706 0.015926 -0.103236
10.26417 6.79659 10.51057 -0.026720 -0.062894 -0.023577
8.12678 7.45382 11.31059 -0.029315 -0.030683 0.031031
6.83202 7.93058 10.17792 0.025266 0.020609 0.034141
8.23208 9.01284 10.46546 -0.038364 0.034361 -0.053305
9.22848 6.86466 4.67970 0.044909 0.000485 -0.016583
10.12391 5.31940 4.72527 0.021468 -0.024152 -0.031250
8.33562 5.32789 4.61961 0.014346 -0.009120 0.061192
8.24817 3.92679 6.73998 0.022714 0.054974 -0.022669
9.03033 4.59671 8.20643 0.038628 -0.005360 -0.038465
10.02514 3.96459 6.86135 0.041963 -0.087725 0.005371
4.75588 9.03666 7.53785 -0.086500 0.096201 0.007952
3.17367 8.26921 7.53748 0.062706 -0.061570 0.170203
3.91055 8.74629 9.10361 -0.038426 -0.108982 0.114437
4.52244 6.52596 10.16060 -0.028830 0.081795 -0.118531
5.38989 5.36278 9.07512 -0.108747 -0.058479 0.181460
3.63000 5.53655 8.97965 0.039955 0.162446 -0.017917
6.45298 6.86678 5.99515 0.743416 -0.002551 0.216075
-----------------------------------------------------------------------------------
total drift: 0.002871 -0.016394 -0.019494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.9501327880 eV
energy without entropy= -203.8551904418 energy(sigma->0) = -203.91848534
d Force = 0.4737707E-01[ 0.414E-01, 0.534E-01] d Energy = 0.4767459E-01-0.298E-03
d Force =-0.1479014E+02[-0.149E+02,-0.147E+02] d Ewald =-0.1478942E+02-0.721E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.884E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.0314
eigenvalue spectrum of G is 58.4278 43.3710 15.9709 15.9709 5.2562 5.2562 2.1538 0.6853 0.6853 0.5029
0.5029 0.7642 0.2359 0.2359 0.4525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4867090E-01 (-0.2077342E+01)
number of electron 97.9999921 magnetization
augmentation part 10.3369589 magnetization
free energy = -0.203998799516E+03 energy without entropy= -0.203896849959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2818876E+00 (-0.1744007E+00)
number of electron 97.9999920 magnetization
augmentation part 10.2648282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1066
0.1066
free energy = -0.204280687102E+03 energy without entropy= -0.204349746998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2767121E+00 (-0.8893438E-01)
number of electron 97.9999921 magnetization
augmentation part 10.3492584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3549
0.6157 0.0941
free energy = -0.204003974991E+03 energy without entropy= -0.203914066466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5399126E-01 (-0.3658782E-01)
number of electron 97.9999923 magnetization
augmentation part 10.3017174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
0.9279 0.1093 0.0828
free energy = -0.204057966246E+03 energy without entropy= -0.203943280056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2856433E-01 (-0.3068501E-01)
number of electron 97.9999920 magnetization
augmentation part 10.3351079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4112
1.0302 0.4328 0.1014 0.0804
free energy = -0.204029401916E+03 energy without entropy= -0.203935377091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4976843E-02 (-0.5565154E-02)
number of electron 97.9999921 magnetization
augmentation part 10.3312395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
1.7426 1.0429 0.2094 0.1015 0.0804
free energy = -0.204034378760E+03 energy without entropy= -0.203936117622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3453844E-03 (-0.2692892E-02)
number of electron 97.9999921 magnetization
augmentation part 10.3374214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.0826 1.0548 0.5401 0.2041 0.0803 0.1016
free energy = -0.204034033375E+03 energy without entropy= -0.203938063862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4400183E-04 (-0.3356064E-03)
number of electron 97.9999921 magnetization
augmentation part 10.3352204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
2.2950 1.0456 1.0456 0.4390 0.2039 0.0803 0.1016
free energy = -0.204033989373E+03 energy without entropy= -0.203934928263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6944935E-04 (-0.8558780E-04)
number of electron 97.9999921 magnetization
augmentation part 10.3328271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
2.3902 1.2707 1.2707 0.8070 0.4356 0.0803 0.1016 0.2041
free energy = -0.204034058823E+03 energy without entropy= -0.203934889958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4237028E-04 (-0.1239683E-04)
number of electron 97.9999921 magnetization
augmentation part 10.3335521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
2.5468 1.7216 1.0814 0.9411 0.9411 0.4347 0.0803 0.1016 0.2041
free energy = -0.204034101193E+03 energy without entropy= -0.203934788444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1016861E-04 (-0.4806056E-05)
number of electron 97.9999921 magnetization
augmentation part 10.3332249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
2.5555 1.9741 1.2892 1.2892 0.8689 0.8689 0.4351 0.0803 0.1016 0.2041
free energy = -0.204034111362E+03 energy without entropy= -0.203934963960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1195642E-04 (-0.4479002E-05)
number of electron 97.9999921 magnetization
augmentation part 10.3337296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
2.6346 2.1405 1.3701 1.3701 0.9146 0.9146 0.7914 0.4351 0.0803 0.1016
0.2041
free energy = -0.204034123318E+03 energy without entropy= -0.203934974199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1270328E-04 (-0.2080350E-05)
number of electron 97.9999921 magnetization
augmentation part 10.3334051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
2.7784 2.3609 1.4597 1.4597 1.0456 1.0456 0.7907 0.7907 0.4352 0.0803
0.1016 0.2041
free energy = -0.204034136021E+03 energy without entropy= -0.203935012945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1344651E-04 (-0.5613480E-06)
number of electron 97.9999921 magnetization
augmentation part 10.3335648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
3.0878 2.4652 1.9835 1.5562 1.3193 0.0803 0.1016 0.2041 1.0351 0.9019
0.9019 0.4352 0.7292
free energy = -0.204034149468E+03 energy without entropy= -0.203935008975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1397756E-04 (-0.1989122E-06)
number of electron 97.9999921 magnetization
augmentation part 10.3335077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.7761 2.5869 1.9572 1.4498 1.3643 1.3643 0.0803 0.1016 0.2041 0.4352
0.9946 0.9005 0.9005 0.7396
free energy = -0.204034163445E+03 energy without entropy= -0.203935027022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6649385E-05 (-0.6316102E-07)
number of electron 97.9999921 magnetization
augmentation part 10.3335077 magnetization
free energy = -0.204034170095E+03 energy without entropy= -0.203935028966E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9888 2 -72.8046 3 -72.7965 4 -72.7770 5 -73.0047
6 -58.7568 7 -58.4278 8 -58.7393 9 -58.7099 10 -58.5385
11 -58.6360 12 -58.8553 13 -58.8988 14 -41.4302 15 -41.6560
16 -41.3553 17 -41.2097 18 -41.1166 19 -41.1423 20 -42.4639
21 -39.6050 22 -41.5573 23 -41.2821 24 -41.4083 25 -41.3570
26 -41.6229 27 -41.2380 28 -41.4619 29 -41.3182 30 -41.0787
31 -41.2509 32 -41.4601 33 -41.3998 34 -41.6129 35 -41.7726
36 -41.6526 37 -41.7066 38 -41.5989 39 -41.7880 40 -78.9067
E-fermi : -4.4349 XC(G=0): -1.3534 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7295 2.00000
2 -25.6391 2.00000
3 -25.4998 2.00000
4 -25.4648 2.00000
5 -25.3016 2.00000
6 -22.6430 2.00000
7 -21.9139 2.00000
8 -21.7990 2.00000
9 -21.6146 2.00000
10 -21.4973 2.00000
11 -17.4020 2.00000
12 -17.0237 2.00000
13 -16.9837 2.00000
14 -16.9214 2.00000
15 -14.9268 2.00000
16 -14.4245 2.00000
17 -14.3729 2.00000
18 -14.3244 2.00000
19 -12.3674 2.00000
20 -11.2112 2.00000
21 -11.0760 2.00000
22 -10.9062 2.00000
23 -10.8698 2.00000
24 -10.7050 2.00000
25 -10.5812 2.00000
26 -10.5312 2.00000
27 -10.4826 2.00000
28 -10.4097 2.00000
29 -10.3730 2.00000
30 -10.2723 2.00000
31 -9.7422 2.00000
32 -9.2683 2.00000
33 -9.1435 2.00000
34 -8.9469 2.00000
35 -8.9113 2.00000
36 -8.8619 2.00000
37 -8.7346 2.00000
38 -8.4677 2.00000
39 -8.4371 2.00000
40 -8.4003 2.00000
41 -7.5525 2.00000
42 -7.2535 2.00000
43 -7.1016 2.00000
44 -5.8982 2.00000
45 -5.5207 2.00000
46 -4.7414 2.05238
47 -4.6146 2.02222
48 -4.5218 1.66373
49 -4.4764 1.34284
50 -4.4253 0.91883
51 -2.0280 -0.00000
52 -0.4255 -0.00000
53 -0.0329 -0.00000
54 0.0613 -0.00000
55 0.1648 -0.00000
56 0.3046 -0.00000
57 0.4046 -0.00000
58 0.5105 -0.00000
59 0.6312 -0.00000
60 0.7181 -0.00000
61 0.7536 -0.00000
62 0.9218 0.00000
63 0.9347 0.00000
64 0.9819 0.00000
65 1.0767 0.00000
66 1.0856 0.00000
67 1.2110 0.00000
68 1.2690 0.00000
69 1.3259 0.00000
70 1.3439 0.00000
71 1.3985 0.00000
72 1.4550 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
-25.077 0.053 0.013 0.017 -0.001 7.588 -0.026 -0.006
0.053 -25.012 0.003 -0.001 -0.006 -0.026 7.557 -0.001
0.013 0.003 -25.030 0.044 0.038 -0.006 -0.001 7.566
0.017 -0.001 0.044 -25.073 0.066 -0.008 0.001 -0.021
-0.001 -0.006 0.038 0.066 -25.075 0.000 0.003 -0.018
7.588 -0.026 -0.006 -0.008 0.000 2.407 0.010 0.002
-0.026 7.557 -0.001 0.001 0.003 0.010 2.419 0.001
-0.006 -0.001 7.566 -0.021 -0.018 0.002 0.001 2.415
-0.008 0.001 -0.021 7.586 -0.032 0.002 -0.001 0.007
0.000 0.003 -0.018 -0.032 7.587 -0.000 -0.001 0.008
-0.000 0.001 0.002 0.003 -0.001 0.001 -0.002 -0.004
0.001 -0.002 -0.005 -0.011 0.005 -0.002 0.004 0.006
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total augmentation occupancy for first ion, spin component: 1
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-0.001 2.002 0.000 -0.000 0.001 -0.005 0.014 -0.000 0.001 0.005 0.001 0.001 -0.176 -0.001 -0.008 0.108
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0.000 -0.000 -0.000 2.002 0.000 0.004 0.001 0.006 0.016 0.005 -0.000 0.009 -0.006 0.065 -0.142 0.005
0.000 0.001 0.000 0.000 2.002 0.001 0.005 0.004 0.006 0.013 -0.003 -0.005 -0.079 0.017 -0.035 0.048
0.013 -0.005 0.002 0.004 0.001 0.089 -0.022 0.022 0.033 -0.001 -0.004 -0.002 0.258 -0.017 -0.234 -0.080
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0.002 -0.000 0.014 0.006 0.004 0.022 -0.006 0.103 0.050 0.029 0.031 0.003 -0.033 0.344 -0.038 0.014
0.004 0.001 0.006 0.016 0.006 0.033 0.011 0.050 0.094 0.049 0.060 0.006 -0.015 0.115 -0.324 0.009
0.001 0.005 0.004 0.005 0.013 -0.001 0.030 0.029 0.049 0.094 -0.024 -0.003 -0.233 0.065 -0.191 0.079
-0.000 0.001 -0.000 -0.000 -0.003 -0.004 0.008 0.031 0.060 -0.024 1.677 0.094 0.016 -0.155 0.169 -0.007
-0.001 0.001 0.003 0.009 -0.005 -0.002 -0.003 0.003 0.006 -0.003 0.094 0.012 0.002 -0.033 0.021 0.000
0.129 -0.176 -0.001 -0.006 -0.079 0.258 -0.361 -0.033 -0.015 -0.233 0.016 0.002 3.869 0.002 -0.109 -1.208
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0.005 0.003 -0.043 -0.039 -0.009 0.007 0.015 -0.105 -0.023 -0.015 0.089 0.014 0.004 -1.303 -0.296 -0.000
0.050 0.005 0.011 0.090 0.021 0.073 0.010 0.012 0.095 0.057 -0.079 -0.008 0.042 -0.297 -0.955 -0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3022.27230 1696.30313 2471.49113 -165.96293 -256.21458 -106.88895
Hartree 4402.52616 3134.83158 3782.61148 -117.46926 -165.20233 -121.59529
E(xc) -385.99349 -386.02924 -385.48616 -0.15582 -0.30280 -0.04863
Local -8491.38970 -5921.80950 -7324.68485 284.48532 412.02545 226.10576
n-local -118.03448 -116.54359 -113.28085 -0.37091 -1.00677 6.60328
augment 193.05065 194.43243 193.05964 -0.35046 0.15650 -0.27619
Kinetic 1360.85001 1382.30597 1358.12207 -1.02269 9.86159 -7.29632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6106778 -4.4013577 -6.0596737 -0.8467403 -0.6829433 -3.3963463
in kB -2.1887773 -2.0894090 -2.8766435 -0.4019639 -0.3242063 -1.6123108
external PRESSURE = -2.3849433 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
-----------------------------------------------------------------------------------------------
0.300E+02 -.164E+02 -.114E+03 -.276E+02 0.161E+02 0.110E+03 -.260E+01 0.177E+00 0.353E+01 -.547E-03 -.711E-03 0.307E-03
-.255E+02 -.255E+03 0.453E+02 0.180E+02 0.253E+03 -.336E+02 0.754E+01 0.250E+01 -.117E+02 -.105E-03 -.103E-03 0.990E-04
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0.152E+03 0.456E+02 0.980E+01 -.135E+03 -.515E+02 -.300E+02 -.168E+02 0.590E+01 0.202E+02 0.410E-03 0.259E-03 0.717E-03
-.210E+03 -.204E+03 0.261E+02 0.213E+03 0.205E+03 -.261E+02 -.293E+01 -.165E+01 0.963E-01 -.213E-03 -.576E-04 -.518E-04
0.883E+02 -.184E+03 0.218E+03 -.910E+02 0.185E+03 -.221E+03 0.268E+01 -.598E+00 0.304E+01 0.394E-04 0.847E-04 0.828E-05
-.244E+03 0.441E+01 -.150E+03 0.248E+03 -.423E+01 0.150E+03 -.332E+01 -.152E+00 -.625E+00 -.158E-03 -.190E-03 -.145E-03
0.590E+02 -.953E+02 -.256E+03 -.604E+02 0.970E+02 0.259E+03 0.124E+01 -.177E+01 -.249E+01 -.210E-03 -.150E-03 -.211E-03
-.103E+03 0.977E+02 0.267E+03 0.103E+03 -.983E+02 -.270E+03 0.566E+00 0.490E+00 0.355E+01 -.171E-04 0.403E-04 0.408E-03
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0.191E+03 -.161E+03 -.230E+02 -.192E+03 0.163E+03 0.234E+02 0.115E+01 -.264E+01 -.323E+00 0.355E-03 -.335E-03 0.240E-03
0.134E+03 0.150E+03 -.153E+03 -.134E+03 -.152E+03 0.155E+03 0.138E+00 0.177E+01 -.213E+01 0.295E-03 0.598E-03 -.167E-03
-.224E+02 -.953E+02 0.456E+01 0.219E+02 0.101E+03 -.468E+01 0.505E+00 -.541E+01 0.152E+00 -.377E-04 0.143E-04 -.211E-04
-.691E+02 -.314E+02 -.455E+02 0.717E+02 0.301E+02 0.502E+02 -.266E+01 0.127E+01 -.472E+01 -.332E-04 -.180E-04 -.504E-05
-.742E+02 -.177E+02 0.587E+02 0.775E+02 0.164E+02 -.628E+02 -.318E+01 0.137E+01 0.405E+01 -.385E-04 -.458E-05 -.158E-04
0.234E+02 -.919E+02 0.301E+02 -.242E+02 0.972E+02 -.302E+02 0.870E+00 -.532E+01 0.729E-01 -.232E-04 0.480E-04 -.258E-04
0.736E+02 -.180E+02 0.488E+02 -.786E+02 0.153E+02 -.489E+02 0.504E+01 0.279E+01 0.135E+00 -.203E-04 0.101E-04 0.141E-05
-.205E+02 -.161E+02 0.941E+02 0.229E+02 0.148E+02 -.987E+02 -.248E+01 0.127E+01 0.453E+01 0.266E-05 0.172E-04 -.425E-04
0.105E+03 0.361E+02 0.186E+01 -.112E+03 -.372E+02 0.282E+01 0.647E+01 0.114E+01 -.420E+01 0.145E-03 0.393E-04 0.118E-03
0.217E+02 0.128E+02 0.173E+02 -.217E+02 -.128E+02 -.173E+02 -.124E-01 0.719E-02 0.224E-01 0.484E-04 0.128E-03 0.541E-04
-.841E+02 0.306E+02 0.881E+01 0.871E+02 -.332E+02 -.129E+02 -.310E+01 0.260E+01 0.395E+01 -.505E-04 -.209E-04 0.449E-05
-.629E+02 -.624E+02 -.356E+02 0.647E+02 0.672E+02 0.361E+02 -.190E+01 -.487E+01 -.606E+00 -.401E-04 -.627E-04 -.232E-04
-.475E+02 0.341E+02 -.797E+02 0.485E+02 -.367E+02 0.843E+02 -.100E+01 0.252E+01 -.465E+01 -.353E-04 -.203E-04 -.495E-04
-.457E+01 0.190E+02 -.949E+02 0.552E+01 -.214E+02 0.996E+02 -.101E+01 0.244E+01 -.470E+01 -.232E-04 -.241E-04 -.339E-04
0.644E+02 -.171E+02 -.467E+02 -.700E+02 0.170E+02 0.459E+02 0.554E+01 0.103E+00 0.753E+00 -.303E-04 -.361E-04 -.735E-04
-.112E+02 -.810E+02 -.503E+02 0.127E+02 0.861E+02 0.508E+02 -.149E+01 -.506E+01 -.589E+00 -.387E-04 -.264E-04 -.329E-04
-.295E+02 -.359E+02 0.784E+02 0.296E+02 0.411E+02 -.805E+02 -.759E-01 -.517E+01 0.210E+01 -.235E-04 0.718E-05 0.434E-04
-.702E+02 0.440E+02 0.574E+02 0.746E+02 -.466E+02 -.593E+02 -.446E+01 0.252E+01 0.175E+01 -.456E-04 0.305E-04 0.644E-04
0.351E+02 0.543E+02 0.738E+02 -.395E+02 -.567E+02 -.759E+02 0.435E+01 0.242E+01 0.218E+01 0.254E-04 0.534E-04 0.659E-04
0.397E+02 0.848E+02 0.178E+02 -.438E+02 -.876E+02 -.196E+02 0.413E+01 0.286E+01 0.176E+01 0.580E-04 0.114E-03 0.450E-04
-.125E+02 0.562E+02 -.703E+02 0.121E+02 -.559E+02 0.759E+02 0.392E+00 -.306E+00 -.557E+01 -.621E-05 0.714E-04 -.324E-04
-.667E+02 0.729E+02 0.888E+01 0.712E+02 -.758E+02 -.100E+02 -.449E+01 0.282E+01 0.118E+01 -.402E-04 0.828E-04 0.308E-04
0.123E+02 -.725E+02 0.247E+02 -.936E+01 0.763E+02 -.276E+02 -.304E+01 -.365E+01 0.287E+01 0.929E-05 -.555E-04 0.695E-04
0.821E+02 -.161E+02 0.292E+02 -.866E+02 0.157E+02 -.317E+02 0.451E+01 0.312E+00 0.266E+01 0.122E-03 0.542E-04 0.104E-03
0.434E+02 -.480E+02 -.624E+02 -.446E+02 0.499E+02 0.672E+02 0.113E+01 -.206E+01 -.479E+01 0.717E-04 -.625E-04 -.808E-04
0.291E+02 -.207E+01 -.832E+02 -.295E+02 0.408E+01 0.880E+02 0.302E+00 -.193E+01 -.489E+01 0.577E-04 0.180E-04 -.154E-03
-.114E+02 0.746E+02 -.264E+02 0.153E+02 -.785E+02 0.263E+02 -.404E+01 0.382E+01 0.218E+00 0.170E-05 0.194E-03 -.128E-04
0.728E+02 0.524E+02 -.107E+02 -.772E+02 -.549E+02 0.997E+01 0.441E+01 0.263E+01 0.716E+00 0.151E-03 0.153E-03 0.727E-04
0.288E+03 0.132E+03 0.349E+03 -.275E+03 -.133E+03 -.381E+03 -.122E+02 0.690E+00 0.327E+02 0.556E-03 -.417E-03 0.794E-03
-----------------------------------------------------------------------------------------------
0.240E+02 -.116E+02 -.338E+02 0.512E-12 0.114E-12 0.000E+00 -.240E+02 0.116E+02 0.338E+02 0.474E-03 -.139E-03 0.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.95703 7.32313 7.29304 -0.176282 -0.122101 -0.294358
8.32891 9.16281 6.45861 0.024947 0.000806 -0.019737
8.61058 7.24457 9.28027 -0.030688 -0.015334 0.013858
9.20419 5.84880 6.52298 0.157657 0.018410 -0.023487
4.82599 7.06769 8.10566 0.116414 -0.029053 0.031644
9.62654 9.79226 6.54788 0.016221 0.017392 0.022665
7.57348 9.54691 5.28346 -0.015083 0.086505 -0.043544
10.05612 7.30668 9.53839 -0.137446 0.026398 -0.080079
7.90824 7.95460 10.34062 -0.075193 -0.023069 -0.049086
9.21927 5.83448 5.07008 0.120861 -0.127072 0.000226
9.11487 4.52607 7.10951 0.022183 -0.016798 0.025017
4.14173 8.31788 8.11209 -0.048034 -0.046270 0.067057
4.57929 6.11472 9.13255 -0.080208 -0.029803 0.035198
9.52002 10.89227 6.51428 0.045336 0.053627 0.031825
10.14006 9.52567 7.48333 -0.017326 0.004932 -0.000568
10.28565 9.50346 5.70137 0.055822 0.036115 0.008851
7.40711 10.64088 5.27488 0.010632 0.020724 0.002455
6.60642 9.02855 5.26871 0.019196 0.024337 -0.034488
8.10502 9.28529 4.34497 0.004116 0.043722 -0.064589
5.66162 6.70198 6.55290 -0.440163 0.089831 0.480801
2.74809 5.57253 5.27081 0.025865 0.019523 0.045530
10.64678 6.80335 8.76199 -0.082519 -0.042813 -0.108692
10.44676 8.34396 9.65887 -0.099405 -0.073387 -0.088003
10.25484 6.79116 10.49999 -0.008387 -0.021008 -0.069445
8.12232 7.45196 11.30578 -0.059921 0.035046 -0.039544
6.82312 7.93200 10.17812 -0.073834 0.016871 0.010097
8.22588 9.01445 10.45632 -0.056244 -0.030977 -0.061623
9.23529 6.86083 4.67768 0.054864 0.026598 -0.033597
10.12941 5.31367 4.71769 0.006856 -0.014576 -0.050589
8.33937 5.32547 4.62688 0.019025 -0.006752 0.058684
8.25028 3.93340 6.73693 0.028149 0.061665 -0.022204
9.03501 4.59636 8.20546 0.041373 -0.006570 -0.033941
10.02773 3.95373 6.86357 0.037676 -0.088732 0.007555
4.74569 9.04506 7.54601 -0.066341 0.102008 -0.010905
3.17638 8.24803 7.55714 0.002592 -0.064453 0.105739
3.91070 8.73295 9.11471 -0.016680 -0.099223 0.051563
4.51516 6.53746 10.16026 -0.022360 0.073969 -0.070703
5.38060 5.35872 9.09451 -0.088415 -0.061794 0.150292
3.62208 5.55717 8.97911 0.025307 0.144896 -0.043538
6.46807 6.84076 6.00770 0.759437 0.016412 0.093663
-----------------------------------------------------------------------------------
total drift: -0.002950 -0.010769 -0.001079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.0341700947 eV
energy without entropy= -203.9350289661 energy(sigma->0) = -204.00112305
d Force = 0.8398249E-01[ 0.735E-01, 0.945E-01] d Energy = 0.8403731E-01-0.548E-04
d Force =-0.1487099E+02[-0.143E+02,-0.155E+02] d Ewald =-0.1487370E+02 0.271E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.734E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.1846
eigenvalue spectrum of G is 59.7062 23.9833 23.9833 12.8634 4.9884 4.9884 2.2835 1.0203 1.0203 0.4712
0.4712 0.8423 0.2478 0.2478 0.6523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2705755E-01 (-0.8654560E+00)
number of electron 97.9999937 magnetization
augmentation part 10.3287067 magnetization
free energy = -0.204061220998E+03 energy without entropy= -0.203959048525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1086990E+00 (-0.6295508E-01)
number of electron 97.9999936 magnetization
augmentation part 10.2856777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0917
0.0917
free energy = -0.204169919953E+03 energy without entropy= -0.204166960952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1094774E+00 (-0.6629723E-01)
number of electron 97.9999937 magnetization
augmentation part 10.3518592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1827
0.2920 0.0734
free energy = -0.204060442563E+03 energy without entropy= -0.203974712972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1981779E-01 (-0.1348591E-01)
number of electron 97.9999937 magnetization
augmentation part 10.3137029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
0.8427 0.1037 0.0662
free energy = -0.204080260355E+03 energy without entropy= -0.203968005230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4143491E-02 (-0.7856436E-02)
number of electron 97.9999937 magnetization
augmentation part 10.3296141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3551
0.9698 0.2836 0.1010 0.0661
free energy = -0.204076116864E+03 energy without entropy= -0.203977347910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1063001E-03 (-0.3472690E-02)
number of electron 97.9999937 magnetization
augmentation part 10.3295023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
1.5506 1.0265 0.0661 0.1018 0.1930
free energy = -0.204076010563E+03 energy without entropy= -0.203977705719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5817686E-03 (-0.4827398E-03)
number of electron 97.9999937 magnetization
augmentation part 10.3284685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
2.0332 1.0620 0.4048 0.0661 0.1018 0.1924
free energy = -0.204076592332E+03 energy without entropy= -0.203974088898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2527831E-03 (-0.2128151E-03)
number of electron 97.9999937 magnetization
augmentation part 10.3288520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.2719 1.0077 1.0077 0.0661 0.1018 0.1920 0.3643
free energy = -0.204076339549E+03 energy without entropy= -0.203976055366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1014285E-03 (-0.2537722E-04)
number of electron 97.9999937 magnetization
augmentation part 10.3289457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
2.3554 1.2013 1.2013 0.7494 0.0661 0.1018 0.1920 0.3730
free energy = -0.204076440977E+03 energy without entropy= -0.203976231246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2268909E-05 (-0.2429919E-05)
number of electron 97.9999937 magnetization
augmentation part 10.3289457 magnetization
free energy = -0.204076443246E+03 energy without entropy= -0.203976166242E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9782 2 -72.8172 3 -72.7979 4 -72.7891 5 -73.0025
6 -58.7699 7 -58.4447 8 -58.7377 9 -58.7079 10 -58.5411
11 -58.6404 12 -58.8501 13 -58.8852 14 -41.4441 15 -41.6687
16 -41.3648 17 -41.2427 18 -41.1272 19 -41.1589 20 -42.2323
21 -39.6189 22 -41.5397 23 -41.3035 24 -41.3814 25 -41.3503
26 -41.5995 27 -41.2480 28 -41.4338 29 -41.3432 30 -41.0804
31 -41.2574 32 -41.4662 33 -41.3927 34 -41.6043 35 -41.7729
36 -41.6665 37 -41.6977 38 -41.5771 39 -41.8152 40 -78.8678
E-fermi : -4.4415 XC(G=0): -1.3582 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7174 2.00000
2 -25.6279 2.00000
3 -25.4957 2.00000
4 -25.4571 2.00000
5 -25.2936 2.00000
6 -22.5567 2.00000
7 -21.9149 2.00000
8 -21.7972 2.00000
9 -21.6253 2.00000
10 -21.4977 2.00000
11 -17.3870 2.00000
12 -17.0318 2.00000
13 -16.9880 2.00000
14 -16.9207 2.00000
15 -14.9322 2.00000
16 -14.4293 2.00000
17 -14.3854 2.00000
18 -14.3297 2.00000
19 -12.3565 2.00000
20 -11.2067 2.00000
21 -11.0865 2.00000
22 -10.9139 2.00000
23 -10.8583 2.00000
24 -10.7074 2.00000
25 -10.5904 2.00000
26 -10.5370 2.00000
27 -10.4873 2.00000
28 -10.4186 2.00000
29 -10.3796 2.00000
30 -10.2806 2.00000
31 -9.6803 2.00000
32 -9.2661 2.00000
33 -9.1458 2.00000
34 -8.9541 2.00000
35 -8.9267 2.00000
36 -8.8565 2.00000
37 -8.7232 2.00000
38 -8.4555 2.00000
39 -8.4487 2.00000
40 -8.3891 2.00000
41 -7.5600 2.00000
42 -7.2518 2.00000
43 -7.1014 2.00000
44 -5.8554 2.00000
45 -5.5467 2.00000
46 -4.7550 2.04914
47 -4.6289 2.03462
48 -4.5260 1.64936
49 -4.4800 1.31917
50 -4.4353 0.94771
51 -1.9622 -0.00000
52 -0.4283 -0.00000
53 -0.0428 -0.00000
54 0.0619 -0.00000
55 0.1563 -0.00000
56 0.3011 -0.00000
57 0.3977 -0.00000
58 0.5034 -0.00000
59 0.6331 -0.00000
60 0.7129 -0.00000
61 0.7457 -0.00000
62 0.9235 0.00000
63 0.9434 0.00000
64 0.9813 0.00000
65 1.0749 0.00000
66 1.0798 0.00000
67 1.2043 0.00000
68 1.2636 0.00000
69 1.3173 0.00000
70 1.3349 0.00000
71 1.4023 0.00000
72 1.4551 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
-25.072 0.053 0.013 0.017 -0.001 7.585 -0.026 -0.006
0.053 -25.001 0.003 -0.001 -0.006 -0.026 7.551 -0.002
0.013 0.003 -25.018 0.044 0.038 -0.006 -0.002 7.559
0.017 -0.001 0.044 -25.063 0.066 -0.008 0.001 -0.021
-0.001 -0.006 0.038 0.066 -25.070 0.000 0.003 -0.018
7.585 -0.026 -0.006 -0.008 0.000 2.408 0.010 0.002
-0.026 7.551 -0.002 0.001 0.003 0.010 2.421 0.001
-0.006 -0.002 7.559 -0.021 -0.018 0.002 0.001 2.418
-0.008 0.001 -0.021 7.581 -0.031 0.002 -0.001 0.007
0.000 0.003 -0.018 -0.031 7.584 -0.000 -0.001 0.008
-0.000 0.001 0.002 0.003 -0.001 0.001 -0.002 -0.004
0.001 -0.002 -0.006 -0.011 0.005 -0.002 0.004 0.007
-0.005 0.009 -0.000 -0.000 -0.001 0.002 0.001 -0.000
-0.000 0.000 0.011 -0.006 0.000 0.000 0.001 -0.005
0.000 -0.000 0.003 0.009 -0.006 0.003 0.000 -0.002
-0.008 0.013 -0.000 -0.000 -0.002 0.003 0.002 -0.000
-0.000 0.001 0.018 -0.009 0.000 0.000 0.001 -0.009
-0.000 -0.000 0.005 0.013 -0.010 0.005 0.000 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.001 -0.000 0.000 0.000 0.013 -0.005 0.002 0.005 0.001 -0.000 -0.001 0.123 -0.007 -0.082 -0.073
-0.001 2.002 0.000 -0.000 0.001 -0.005 0.014 -0.000 0.001 0.005 0.001 0.001 -0.174 -0.002 -0.007 0.108
-0.000 0.000 2.002 0.000 0.000 0.002 -0.000 0.015 0.006 0.004 0.000 0.004 -0.001 0.080 -0.013 0.001
0.000 -0.000 0.000 2.002 0.000 0.005 0.001 0.006 0.016 0.005 0.000 0.009 -0.006 0.062 -0.141 0.004
0.000 0.001 0.000 0.000 2.002 0.001 0.005 0.004 0.006 0.013 -0.003 -0.005 -0.078 0.017 -0.037 0.048
0.013 -0.005 0.002 0.005 0.001 0.088 -0.021 0.022 0.033 -0.001 -0.004 -0.002 0.252 -0.016 -0.239 -0.079
-0.005 0.014 -0.000 0.001 0.005 -0.021 0.098 -0.006 0.012 0.031 0.009 -0.003 -0.359 -0.012 -0.038 0.114
0.002 -0.000 0.015 0.006 0.004 0.022 -0.006 0.105 0.049 0.028 0.036 0.003 -0.031 0.359 -0.036 0.013
0.005 0.001 0.006 0.016 0.006 0.033 0.012 0.049 0.094 0.048 0.062 0.006 -0.015 0.117 -0.321 0.009
0.001 0.005 0.004 0.005 0.013 -0.001 0.031 0.028 0.048 0.093 -0.023 -0.003 -0.232 0.066 -0.187 0.079
-0.000 0.001 0.000 0.000 -0.003 -0.004 0.009 0.036 0.062 -0.023 1.679 0.094 0.011 -0.139 0.166 -0.004
-0.001 0.001 0.004 0.009 -0.005 -0.002 -0.003 0.003 0.006 -0.003 0.094 0.012 0.000 -0.030 0.022 0.001
0.123 -0.174 -0.001 -0.006 -0.078 0.252 -0.359 -0.031 -0.015 -0.232 0.011 0.000 3.859 0.008 -0.115 -1.205
-0.007 -0.002 0.080 0.062 0.017 -0.016 -0.012 0.359 0.117 0.066 -0.139 -0.030 0.008 4.099 0.739 0.002
-0.082 -0.007 -0.013 -0.141 -0.037 -0.239 -0.038 -0.036 -0.321 -0.187 0.166 0.022 -0.115 0.739 3.102 0.044
-0.073 0.108 0.001 0.004 0.048 -0.079 0.114 0.013 0.009 0.079 -0.004 0.001 -1.205 0.002 0.044 0.401
0.004 0.004 -0.046 -0.037 -0.009 0.007 0.016 -0.110 -0.024 -0.015 0.081 0.013 0.002 -1.330 -0.297 0.001
0.051 0.005 0.009 0.090 0.023 0.075 0.009 0.011 0.094 0.055 -0.078 -0.008 0.044 -0.298 -0.952 -0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3016.98699 1700.31560 2479.33860 -171.49049 -249.05016 -115.00108
Hartree 4398.55773 3140.38067 3787.86925 -120.85252 -161.23472 -128.95905
E(xc) -385.97258 -386.02133 -385.44918 -0.16797 -0.28928 -0.06035
Local -8482.58728 -5931.58590 -7337.74280 292.59431 401.80393 241.70677
n-local -117.90431 -116.47754 -112.69494 -0.41369 -0.91561 6.57571
augment 193.02699 194.45254 192.94319 -0.28681 0.09008 -0.30912
Kinetic 1361.18172 1382.35623 1357.40803 -0.09387 9.05946 -6.85128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6028729 -4.4718640 -6.2199997 -0.7110446 -0.5362996 -2.8984031
in kB -2.1850722 -2.1228797 -2.9527533 -0.3375465 -0.2545917 -1.3759276
external PRESSURE = -2.4202351 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
-----------------------------------------------------------------------------------------------
0.275E+02 -.194E+02 -.109E+03 -.254E+02 0.191E+02 0.105E+03 -.239E+01 0.211E+00 0.339E+01 -.651E-02 0.190E-01 0.136E-01
-.237E+02 -.254E+03 0.469E+02 0.161E+02 0.252E+03 -.352E+02 0.763E+01 0.265E+01 -.117E+02 0.174E-02 0.824E-02 -.133E-03
-.502E+02 0.696E+02 -.227E+03 0.436E+02 -.872E+02 0.224E+03 0.659E+01 0.176E+02 0.336E+01 -.528E-03 0.386E-02 0.345E-03
-.232E+03 0.154E+03 0.678E+02 0.243E+03 -.141E+03 -.591E+02 -.112E+02 -.127E+02 -.879E+01 0.121E-01 0.134E-02 -.107E-03
0.150E+03 0.441E+02 0.898E+01 -.132E+03 -.496E+02 -.286E+02 -.172E+02 0.561E+01 0.196E+02 -.328E-02 0.884E-02 0.101E-01
-.210E+03 -.204E+03 0.261E+02 0.213E+03 0.206E+03 -.262E+02 -.292E+01 -.167E+01 0.877E-01 0.344E-03 0.347E-02 0.137E-02
0.889E+02 -.184E+03 0.218E+03 -.916E+02 0.184E+03 -.221E+03 0.268E+01 -.641E+00 0.306E+01 -.519E-03 0.729E-02 -.140E-02
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0.594E+02 -.959E+02 -.257E+03 -.607E+02 0.976E+02 0.259E+03 0.122E+01 -.181E+01 -.249E+01 -.305E-02 0.284E-02 -.152E-02
-.103E+03 0.978E+02 0.267E+03 0.103E+03 -.984E+02 -.270E+03 0.550E+00 0.597E+00 0.355E+01 0.789E-02 -.927E-03 -.516E-02
-.683E+02 0.285E+03 -.444E+02 0.679E+02 -.288E+03 0.457E+02 0.427E+00 0.313E+01 -.124E+01 0.614E-02 -.498E-02 0.363E-02
0.191E+03 -.160E+03 -.220E+02 -.192E+03 0.163E+03 0.223E+02 0.116E+01 -.262E+01 -.292E+00 -.348E-03 -.380E-02 0.391E-02
0.135E+03 0.151E+03 -.152E+03 -.135E+03 -.153E+03 0.154E+03 0.264E+00 0.185E+01 -.204E+01 -.543E-02 0.102E-01 -.106E-02
-.223E+02 -.954E+02 0.437E+01 0.219E+02 0.101E+03 -.448E+01 0.508E+00 -.541E+01 0.137E+00 -.163E-03 0.362E-03 0.695E-04
-.690E+02 -.314E+02 -.456E+02 0.716E+02 0.302E+02 0.503E+02 -.264E+01 0.129E+01 -.472E+01 0.946E-04 0.556E-03 0.317E-03
-.743E+02 -.178E+02 0.586E+02 0.775E+02 0.165E+02 -.626E+02 -.318E+01 0.137E+01 0.403E+01 0.944E-04 0.810E-03 0.160E-03
0.234E+02 -.919E+02 0.298E+02 -.243E+02 0.973E+02 -.299E+02 0.864E+00 -.535E+01 0.420E-01 -.777E-04 0.471E-03 -.177E-03
0.737E+02 -.176E+02 0.486E+02 -.787E+02 0.149E+02 -.487E+02 0.503E+01 0.279E+01 0.138E+00 -.607E-03 0.176E-02 -.126E-03
-.203E+02 -.161E+02 0.940E+02 0.227E+02 0.149E+02 -.986E+02 -.248E+01 0.126E+01 0.453E+01 -.163E-03 0.156E-02 -.156E-03
0.103E+03 0.316E+02 0.198E+01 -.109E+03 -.323E+02 0.221E+01 0.601E+01 0.743E+00 -.403E+01 -.216E-02 0.186E-02 0.257E-02
0.213E+02 0.127E+02 0.171E+02 -.213E+02 -.126E+02 -.171E+02 -.141E-01 0.703E-02 0.214E-01 -.702E-03 0.114E-02 0.113E-02
-.844E+02 0.306E+02 0.846E+01 0.873E+02 -.332E+02 -.125E+02 -.307E+01 0.260E+01 0.393E+01 -.671E-04 0.757E-03 0.210E-03
-.632E+02 -.626E+02 -.358E+02 0.651E+02 0.675E+02 0.363E+02 -.192E+01 -.490E+01 -.604E+00 -.324E-03 0.570E-03 -.656E-03
-.477E+02 0.342E+02 -.798E+02 0.487E+02 -.367E+02 0.843E+02 -.101E+01 0.251E+01 -.462E+01 -.135E-03 0.362E-04 -.542E-04
-.467E+01 0.190E+02 -.951E+02 0.562E+01 -.214E+02 0.997E+02 -.101E+01 0.244E+01 -.469E+01 -.447E-03 0.462E-03 -.275E-03
0.643E+02 -.173E+02 -.469E+02 -.698E+02 0.172E+02 0.462E+02 0.552E+01 0.975E-01 0.722E+00 -.285E-03 0.643E-03 -.156E-03
-.113E+02 -.812E+02 -.503E+02 0.127E+02 0.863E+02 0.509E+02 -.150E+01 -.508E+01 -.587E+00 -.483E-03 0.302E-03 -.402E-03
-.293E+02 -.358E+02 0.784E+02 0.294E+02 0.409E+02 -.805E+02 -.590E-01 -.513E+01 0.208E+01 0.118E-02 0.137E-02 -.981E-03
-.701E+02 0.441E+02 0.578E+02 0.746E+02 -.467E+02 -.596E+02 -.448E+01 0.254E+01 0.179E+01 0.114E-02 -.224E-03 -.590E-03
0.354E+02 0.542E+02 0.737E+02 -.397E+02 -.566E+02 -.758E+02 0.438E+01 0.240E+01 0.216E+01 0.987E-03 -.404E-03 -.127E-02
0.399E+02 0.847E+02 0.179E+02 -.440E+02 -.875E+02 -.197E+02 0.415E+01 0.284E+01 0.177E+01 0.769E-03 -.145E-02 0.264E-03
-.124E+02 0.563E+02 -.704E+02 0.121E+02 -.560E+02 0.759E+02 0.398E+00 -.308E+00 -.558E+01 0.107E-02 -.271E-03 0.162E-02
-.664E+02 0.732E+02 0.876E+01 0.708E+02 -.761E+02 -.991E+01 -.445E+01 0.283E+01 0.116E+01 0.142E-02 -.948E-03 0.192E-03
0.127E+02 -.726E+02 0.248E+02 -.978E+01 0.764E+02 -.277E+02 -.298E+01 -.369E+01 0.287E+01 -.456E-03 -.233E-03 0.703E-03
0.823E+02 -.155E+02 0.290E+02 -.869E+02 0.151E+02 -.315E+02 0.454E+01 0.359E+00 0.263E+01 0.518E-03 -.755E-04 0.928E-03
0.437E+02 -.478E+02 -.625E+02 -.448E+02 0.497E+02 0.674E+02 0.115E+01 -.204E+01 -.482E+01 0.137E-03 -.805E-03 -.714E-03
0.293E+02 -.228E+01 -.831E+02 -.297E+02 0.429E+01 0.879E+02 0.305E+00 -.195E+01 -.487E+01 -.689E-03 0.912E-03 -.113E-02
-.111E+02 0.747E+02 -.269E+02 0.150E+02 -.786E+02 0.268E+02 -.400E+01 0.383E+01 0.147E+00 -.132E-02 0.171E-02 0.763E-03
0.734E+02 0.521E+02 -.105E+02 -.780E+02 -.547E+02 0.965E+01 0.450E+01 0.263E+01 0.737E+00 -.148E-03 0.187E-02 0.374E-03
0.290E+03 0.137E+03 0.348E+03 -.278E+03 -.140E+03 -.380E+03 -.114E+02 0.261E+01 0.326E+02 0.130E-01 0.358E-02 0.996E-02
-----------------------------------------------------------------------------------------------
0.232E+02 -.133E+02 -.329E+02 0.568E-13 0.313E-12 -.284E-12 -.233E+02 0.132E+02 0.329E+02 0.196E-01 0.743E-01 0.333E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.96990 7.32146 7.29491 -0.296810 -0.102308 -0.435598
8.33077 9.16440 6.45409 -0.002312 -0.027382 -0.014410
8.60232 7.24100 9.27651 -0.032121 0.001118 0.059933
9.21727 5.84838 6.52237 0.172726 -0.038048 -0.032017
4.84201 7.07084 8.11434 0.097477 0.087377 -0.021487
9.62699 9.79365 6.54788 0.034119 0.018092 0.013361
7.57407 9.55093 5.27965 -0.002008 0.010866 -0.004789
10.04594 7.30672 9.53051 -0.031944 -0.133801 -0.052755
7.90318 7.95472 10.33612 -0.159355 -0.063001 -0.025548
9.22622 5.83008 5.06920 0.049058 0.039722 -0.013426
9.11878 4.52531 7.10913 0.075335 -0.025729 0.013227
4.14447 8.31670 8.11748 0.004134 -0.086332 0.040782
4.57735 6.11634 9.13441 0.083177 0.007013 0.116894
9.52021 10.89391 6.51725 0.058064 0.049670 0.028357
10.13576 9.52244 7.48489 -0.007568 0.020739 -0.008718
10.28905 9.50492 5.70286 0.051382 0.053021 0.020439
7.40978 10.64359 5.27683 -0.003249 0.064643 -0.010873
6.60644 9.03223 5.26433 0.035829 0.029936 -0.026990
8.10423 9.29106 4.33991 0.007297 0.046728 -0.061356
5.66747 6.72929 6.58295 0.004873 0.105555 0.159460
2.73780 5.56242 5.25053 0.020545 0.018180 0.041451
10.63537 6.80080 8.75151 -0.108769 -0.006104 -0.057969
10.43617 8.34138 9.64893 -0.073134 -0.003508 -0.075580
10.24885 6.78864 10.49232 -0.009680 0.015550 -0.116754
8.11915 7.45205 11.30111 -0.060133 0.041515 -0.043788
6.81554 7.93313 10.17865 -0.016871 0.013790 0.004142
8.22162 9.01297 10.45022 -0.040491 0.004475 -0.062848
9.23974 6.85960 4.67586 0.061085 -0.067715 -0.008550
10.13226 5.31044 4.71240 0.062135 -0.052753 -0.066476
8.34174 5.32410 4.63146 0.028217 -0.011960 0.062746
8.25180 3.93773 6.73504 0.023135 0.065615 -0.025733
9.03797 4.59621 8.20465 0.041020 -0.008739 -0.024790
10.02993 3.94641 6.86481 -0.001870 -0.059798 0.017054
4.73863 9.05234 7.55065 -0.070700 0.068638 0.010685
3.17757 8.23665 7.56950 -0.027552 -0.073930 0.074185
3.91052 8.72526 9.12087 -0.009921 -0.072806 0.077385
4.51172 6.54430 10.16070 -0.027560 0.056502 -0.077156
5.37449 5.35425 9.10918 -0.108740 -0.039326 0.122293
3.61981 5.57116 8.97870 -0.098984 0.072567 -0.075282
6.48277 6.82393 6.01240 0.280165 -0.018070 0.480500
-----------------------------------------------------------------------------------
total drift: -0.015032 -0.008061 -0.006895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.0764432463 eV
energy without entropy= -203.9761662419 energy(sigma->0) = -204.04301758
d Force = 0.4195791E-01[ 0.327E-01, 0.513E-01] d Energy = 0.4227315E-01-0.315E-03
d Force =-0.6577017E+01[-0.643E+01,-0.673E+01] d Ewald =-0.6574618E+01-0.240E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.480E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.6557
eigenvalue spectrum of G is 41.6184 38.8726 15.2093 15.2093 6.0399 3.2153 3.2153 1.2082 1.2082 0.9129
0.9129 0.3065 0.8957 0.6992 0.3118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2378174E-01 (-0.8096267E+00)
number of electron 97.9999985 magnetization
augmentation part 10.3294883 magnetization
free energy = -0.204100222722E+03 energy without entropy= -0.203997582791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3012512E-01 (-0.2888687E-01)
number of electron 97.9999984 magnetization
augmentation part 10.3029426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1093
0.1093
free energy = -0.204130347839E+03 energy without entropy= -0.204049897552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1861349E-01 (-0.2646308E-01)
number of electron 97.9999985 magnetization
augmentation part 10.3437269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
0.7775 0.0662
free energy = -0.204111734346E+03 energy without entropy= -0.204013946509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9966038E-02 (-0.9450403E-02)
number of electron 97.9999985 magnetization
augmentation part 10.3138032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3809
0.9590 0.0636 0.1202
free energy = -0.204121700384E+03 energy without entropy= -0.204006068870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9868606E-02 (-0.5670479E-02)
number of electron 97.9999985 magnetization
augmentation part 10.3310766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4414
1.0314 0.5753 0.0635 0.0956
free energy = -0.204111831778E+03 energy without entropy= -0.204013997990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2899275E-02 (-0.2389627E-02)
number of electron 97.9999985 magnetization
augmentation part 10.3274376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
2.0109 1.0328 0.1959 0.0635 0.0946
free energy = -0.204114731053E+03 energy without entropy= -0.204012234933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8139689E-03 (-0.1134549E-02)
number of electron 97.9999985 magnetization
augmentation part 10.3296983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.2219 1.0183 0.7351 0.1954 0.0635 0.0944
free energy = -0.204113917084E+03 energy without entropy= -0.204013466558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3018041E-03 (-0.7151201E-04)
number of electron 97.9999985 magnetization
augmentation part 10.3291856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
2.3052 1.0291 1.0291 0.4625 0.1952 0.0635 0.0944
free energy = -0.204114218888E+03 energy without entropy= -0.204012066951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1262621E-04 (-0.1385511E-04)
number of electron 97.9999985 magnetization
augmentation part 10.3289803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8018
2.3636 1.2877 1.2877 0.6989 0.0635 0.0944 0.1953 0.4237
free energy = -0.204114231515E+03 energy without entropy= -0.204012281275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8579095E-05 (-0.2358992E-05)
number of electron 97.9999985 magnetization
augmentation part 10.3289803 magnetization
free energy = -0.204114240094E+03 energy without entropy= -0.204012149064E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9730 2 -72.8265 3 -72.7994 4 -72.7926 5 -73.0020
6 -58.7773 7 -58.4621 8 -58.7324 9 -58.7056 10 -58.5464
11 -58.6395 12 -58.8501 13 -58.8753 14 -41.4554 15 -41.6834
16 -41.3799 17 -41.2406 18 -41.1565 19 -41.1672 20 -42.2469
21 -39.6307 22 -41.5654 23 -41.2832 24 -41.4110 25 -41.3667
26 -41.6169 27 -41.2320 28 -41.4772 29 -41.3196 30 -41.0825
31 -41.2502 32 -41.4673 33 -41.4058 34 -41.6092 35 -41.7505
36 -41.6734 37 -41.7259 38 -41.5980 39 -41.7768 40 -78.8500
E-fermi : -4.4449 XC(G=0): -1.3622 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7150 2.00000
2 -25.6214 2.00000
3 -25.4929 2.00000
4 -25.4537 2.00000
5 -25.2904 2.00000
6 -22.5748 2.00000
7 -21.9207 2.00000
8 -21.8043 2.00000
9 -21.6351 2.00000
10 -21.5079 2.00000
11 -17.3687 2.00000
12 -17.0474 2.00000
13 -16.9982 2.00000
14 -16.9353 2.00000
15 -14.9277 2.00000
16 -14.4324 2.00000
17 -14.3879 2.00000
18 -14.3327 2.00000
19 -12.3583 2.00000
20 -11.2202 2.00000
21 -11.0996 2.00000
22 -10.9326 2.00000
23 -10.8444 2.00000
24 -10.7116 2.00000
25 -10.5953 2.00000
26 -10.5430 2.00000
27 -10.4890 2.00000
28 -10.4276 2.00000
29 -10.3851 2.00000
30 -10.2869 2.00000
31 -9.6639 2.00000
32 -9.2472 2.00000
33 -9.1517 2.00000
34 -8.9661 2.00000
35 -8.9348 2.00000
36 -8.8634 2.00000
37 -8.7183 2.00000
38 -8.4755 2.00000
39 -8.4656 2.00000
40 -8.4022 2.00000
41 -7.5606 2.00000
42 -7.2540 2.00000
43 -7.0997 2.00000
44 -5.8441 2.00000
45 -5.5822 2.00000
46 -4.7640 2.04655
47 -4.6325 2.03487
48 -4.5295 1.64964
49 -4.4802 1.29372
50 -4.4420 0.97523
51 -1.9146 -0.00000
52 -0.4289 -0.00000
53 -0.0501 -0.00000
54 0.0650 -0.00000
55 0.1513 -0.00000
56 0.2985 -0.00000
57 0.3895 -0.00000
58 0.5029 -0.00000
59 0.6352 -0.00000
60 0.7104 -0.00000
61 0.7417 -0.00000
62 0.9220 0.00000
63 0.9481 0.00000
64 0.9821 0.00000
65 1.0708 0.00000
66 1.0790 0.00000
67 1.1981 0.00000
68 1.2607 0.00000
69 1.3162 0.00000
70 1.3252 0.00000
71 1.4066 0.00000
72 1.4575 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
-25.068 0.052 0.012 0.017 -0.001 7.583 -0.026 -0.006
0.052 -24.996 0.003 -0.001 -0.006 -0.026 7.549 -0.001
0.012 0.003 -25.013 0.043 0.039 -0.006 -0.001 7.557
0.017 -0.001 0.043 -25.059 0.065 -0.008 0.001 -0.020
-0.001 -0.006 0.039 0.065 -25.066 0.000 0.003 -0.019
7.583 -0.026 -0.006 -0.008 0.000 2.409 0.010 0.002
-0.026 7.549 -0.001 0.001 0.003 0.010 2.423 0.001
-0.006 -0.001 7.557 -0.020 -0.019 0.002 0.001 2.419
-0.008 0.001 -0.020 7.579 -0.031 0.002 -0.001 0.007
0.000 0.003 -0.019 -0.031 7.582 -0.000 -0.001 0.008
-0.000 0.001 0.002 0.003 -0.001 0.001 -0.002 -0.004
0.001 -0.002 -0.006 -0.011 0.005 -0.002 0.004 0.007
-0.005 0.008 -0.000 -0.000 -0.001 0.002 0.001 -0.000
-0.000 0.001 0.011 -0.005 0.000 0.000 0.001 -0.005
0.000 -0.000 0.003 0.008 -0.006 0.003 0.000 -0.002
-0.007 0.012 -0.001 -0.000 -0.002 0.002 0.002 -0.001
-0.000 0.001 0.018 -0.008 0.000 0.000 0.001 -0.009
-0.000 -0.000 0.005 0.012 -0.009 0.005 0.000 -0.003
total augmentation occupancy for first ion, spin component: 1
2.002 -0.001 -0.000 0.000 0.000 0.013 -0.005 0.002 0.005 0.001 -0.000 -0.001 0.119 -0.008 -0.084 -0.071
-0.001 2.002 0.000 -0.000 0.001 -0.005 0.014 -0.000 0.001 0.005 0.001 0.001 -0.172 -0.003 -0.008 0.106
-0.000 0.000 2.002 0.000 0.000 0.002 -0.000 0.015 0.006 0.004 0.000 0.004 0.000 0.084 -0.011 0.000
0.000 -0.000 0.000 2.002 0.000 0.005 0.001 0.006 0.016 0.005 0.001 0.009 -0.006 0.058 -0.140 0.005
0.000 0.001 0.000 0.000 2.002 0.001 0.005 0.004 0.005 0.013 -0.003 -0.005 -0.078 0.017 -0.040 0.048
0.013 -0.005 0.002 0.005 0.001 0.088 -0.021 0.021 0.033 -0.000 -0.003 -0.002 0.246 -0.017 -0.244 -0.077
-0.005 0.014 -0.000 0.001 0.005 -0.021 0.098 -0.006 0.012 0.031 0.009 -0.003 -0.357 -0.011 -0.040 0.114
0.002 -0.000 0.015 0.006 0.004 0.021 -0.006 0.106 0.048 0.028 0.036 0.003 -0.030 0.366 -0.034 0.013
0.005 0.001 0.006 0.016 0.005 0.033 0.012 0.048 0.092 0.047 0.061 0.006 -0.016 0.113 -0.320 0.010
0.001 0.005 0.004 0.005 0.013 -0.000 0.031 0.028 0.047 0.093 -0.023 -0.003 -0.236 0.064 -0.188 0.080
-0.000 0.001 0.000 0.001 -0.003 -0.003 0.009 0.036 0.061 -0.023 1.680 0.094 0.012 -0.133 0.157 -0.004
-0.001 0.001 0.004 0.009 -0.005 -0.002 -0.003 0.003 0.006 -0.003 0.094 0.012 0.000 -0.029 0.021 0.001
0.119 -0.172 0.000 -0.006 -0.078 0.246 -0.357 -0.030 -0.016 -0.236 0.012 0.000 3.859 0.001 -0.104 -1.206
-0.008 -0.003 0.084 0.058 0.017 -0.017 -0.011 0.366 0.113 0.064 -0.133 -0.029 0.001 4.092 0.729 0.005
-0.084 -0.008 -0.011 -0.140 -0.040 -0.244 -0.040 -0.034 -0.320 -0.188 0.157 0.021 -0.104 0.729 3.107 0.039
-0.071 0.106 0.000 0.005 0.048 -0.077 0.114 0.013 0.010 0.080 -0.004 0.001 -1.206 0.005 0.039 0.402
0.005 0.004 -0.048 -0.035 -0.009 0.007 0.016 -0.113 -0.024 -0.015 0.077 0.012 0.005 -1.325 -0.292 -0.000
0.052 0.005 0.008 0.089 0.024 0.076 0.010 0.010 0.093 0.055 -0.073 -0.008 0.039 -0.293 -0.954 -0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3024.52220 1702.02071 2477.37843 -176.71130 -245.43904 -128.93974
Hartree 4404.90840 3143.35800 3785.15558 -123.18194 -159.26144 -139.20375
E(xc) -386.03538 -386.09817 -385.50550 -0.18011 -0.27795 -0.07726
Local -8496.72658 -5936.51592 -7332.53519 299.16592 396.78689 265.36926
n-local -117.88322 -116.47883 -112.76191 -0.33888 -0.92925 6.58089
augment 193.00071 194.44366 192.90745 -0.24591 0.06095 -0.30133
Kinetic 1361.84481 1382.77378 1357.36944 0.63899 8.57038 -6.32973
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2612052 -4.3888990 -5.8838203 -0.8532153 -0.4894617 -2.9016686
in kB -2.0228759 -2.0834947 -2.7931625 -0.4050377 -0.2323569 -1.3774778
external PRESSURE = -2.2998444 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
-----------------------------------------------------------------------------------------------
0.226E+02 -.208E+02 -.102E+03 -.208E+02 0.204E+02 0.986E+02 -.222E+01 0.232E+00 0.334E+01 0.475E-01 -.294E-01 -.106E-01
-.229E+02 -.254E+03 0.478E+02 0.152E+02 0.251E+03 -.361E+02 0.767E+01 0.262E+01 -.117E+02 0.586E-02 -.129E-02 -.215E-02
-.482E+02 0.700E+02 -.228E+03 0.414E+02 -.876E+02 0.225E+03 0.667E+01 0.176E+02 0.329E+01 0.429E-02 -.356E-02 -.784E-02
-.235E+03 0.153E+03 0.675E+02 0.246E+03 -.140E+03 -.587E+02 -.115E+02 -.127E+02 -.881E+01 0.200E-01 0.392E-03 0.179E-03
0.148E+03 0.436E+02 0.736E+01 -.130E+03 -.491E+02 -.265E+02 -.175E+02 0.550E+01 0.192E+02 0.620E-02 0.880E-02 0.715E-02
-.210E+03 -.205E+03 0.260E+02 0.213E+03 0.206E+03 -.260E+02 -.293E+01 -.168E+01 0.863E-01 -.167E-02 -.310E-02 -.562E-03
0.894E+02 -.183E+03 0.218E+03 -.921E+02 0.184E+03 -.221E+03 0.266E+01 -.619E+00 0.306E+01 0.587E-02 0.122E-02 0.113E-02
-.246E+03 0.435E+01 -.152E+03 0.249E+03 -.417E+01 0.153E+03 -.332E+01 -.137E+00 -.634E+00 -.369E-02 -.510E-02 -.934E-02
0.597E+02 -.962E+02 -.257E+03 -.610E+02 0.980E+02 0.259E+03 0.131E+01 -.177E+01 -.250E+01 0.883E-03 -.215E-02 -.457E-02
-.103E+03 0.977E+02 0.267E+03 0.102E+03 -.983E+02 -.271E+03 0.612E+00 0.497E+00 0.354E+01 0.708E-02 -.313E-03 0.190E-01
-.681E+02 0.285E+03 -.445E+02 0.676E+02 -.288E+03 0.457E+02 0.427E+00 0.315E+01 -.124E+01 0.103E-01 0.174E-01 -.957E-02
0.192E+03 -.160E+03 -.215E+02 -.194E+03 0.163E+03 0.217E+02 0.114E+01 -.259E+01 -.276E+00 -.111E-02 0.885E-02 0.509E-02
0.136E+03 0.151E+03 -.151E+03 -.136E+03 -.153E+03 0.153E+03 0.193E+00 0.191E+01 -.207E+01 -.238E-04 0.132E-03 0.114E-01
-.223E+02 -.954E+02 0.415E+01 0.219E+02 0.101E+03 -.424E+01 0.505E+00 -.541E+01 0.120E+00 -.192E-03 -.435E-03 -.257E-03
-.688E+02 -.314E+02 -.458E+02 0.714E+02 0.301E+02 0.506E+02 -.261E+01 0.132E+01 -.474E+01 -.400E-03 -.917E-03 -.531E-03
-.744E+02 -.179E+02 0.585E+02 0.777E+02 0.166E+02 -.625E+02 -.321E+01 0.137E+01 0.403E+01 -.502E-03 -.765E-03 0.965E-04
0.233E+02 -.919E+02 0.295E+02 -.242E+02 0.972E+02 -.296E+02 0.847E+00 -.533E+01 0.159E-01 0.889E-03 0.385E-04 -.290E-04
0.738E+02 -.173E+02 0.485E+02 -.788E+02 0.145E+02 -.487E+02 0.505E+01 0.278E+01 0.145E+00 0.131E-02 0.756E-03 -.154E-03
-.201E+02 -.162E+02 0.940E+02 0.225E+02 0.150E+02 -.986E+02 -.247E+01 0.123E+01 0.454E+01 0.944E-03 0.842E-04 0.196E-03
0.102E+03 0.280E+02 -.169E+00 -.108E+03 -.284E+02 0.471E+01 0.598E+01 0.445E+00 -.428E+01 0.380E-02 0.122E-02 -.292E-03
0.213E+02 0.126E+02 0.171E+02 -.213E+02 -.126E+02 -.171E+02 -.165E-01 0.700E-02 0.211E-01 -.113E-02 0.324E-03 -.366E-03
-.846E+02 0.305E+02 0.844E+01 0.876E+02 -.332E+02 -.125E+02 -.307E+01 0.260E+01 0.399E+01 -.167E-02 -.980E-03 -.219E-02
-.632E+02 -.627E+02 -.358E+02 0.650E+02 0.675E+02 0.363E+02 -.189E+01 -.488E+01 -.580E+00 -.568E-03 -.516E-03 -.146E-02
-.480E+02 0.342E+02 -.800E+02 0.491E+02 -.367E+02 0.846E+02 -.104E+01 0.252E+01 -.466E+01 -.465E-03 -.872E-03 -.117E-02
-.485E+01 0.188E+02 -.953E+02 0.583E+01 -.212E+02 0.100E+03 -.104E+01 0.244E+01 -.472E+01 0.146E-03 -.351E-03 -.487E-03
0.643E+02 -.174E+02 -.470E+02 -.700E+02 0.174E+02 0.463E+02 0.556E+01 0.835E-01 0.717E+00 0.136E-02 0.203E-03 0.122E-03
-.114E+02 -.812E+02 -.502E+02 0.128E+02 0.863E+02 0.507E+02 -.151E+01 -.505E+01 -.566E+00 0.304E-04 -.164E-03 -.724E-03
-.292E+02 -.360E+02 0.785E+02 0.293E+02 0.412E+02 -.807E+02 -.588E-01 -.518E+01 0.211E+01 0.121E-02 -.186E-02 0.258E-02
-.696E+02 0.442E+02 0.579E+02 0.740E+02 -.467E+02 -.598E+02 -.442E+01 0.254E+01 0.180E+01 -.116E-02 0.125E-02 0.312E-02
0.356E+02 0.543E+02 0.734E+02 -.399E+02 -.567E+02 -.755E+02 0.439E+01 0.241E+01 0.212E+01 0.362E-02 0.113E-02 0.234E-02
0.402E+02 0.845E+02 0.180E+02 -.443E+02 -.873E+02 -.198E+02 0.417E+01 0.280E+01 0.178E+01 0.397E-02 0.259E-02 -.208E-03
-.123E+02 0.564E+02 -.704E+02 0.119E+02 -.560E+02 0.759E+02 0.414E+00 -.310E+00 -.558E+01 0.207E-02 0.184E-02 -.280E-02
-.661E+02 0.735E+02 0.866E+01 0.706E+02 -.765E+02 -.981E+01 -.445E+01 0.288E+01 0.116E+01 -.796E-03 0.348E-02 -.471E-03
0.130E+02 -.730E+02 0.249E+02 -.101E+02 0.768E+02 -.278E+02 -.295E+01 -.374E+01 0.287E+01 0.994E-03 0.176E-02 0.623E-04
0.824E+02 -.149E+02 0.287E+02 -.869E+02 0.144E+02 -.311E+02 0.452E+01 0.408E+00 0.258E+01 -.627E-03 0.177E-02 0.960E-03
0.439E+02 -.475E+02 -.627E+02 -.451E+02 0.495E+02 0.676E+02 0.115E+01 -.200E+01 -.483E+01 -.101E-03 0.950E-03 0.104E-02
0.298E+02 -.260E+01 -.832E+02 -.302E+02 0.467E+01 0.881E+02 0.344E+00 -.201E+01 -.489E+01 0.196E-04 0.415E-03 0.146E-02
-.109E+02 0.750E+02 -.271E+02 0.149E+02 -.790E+02 0.271E+02 -.402E+01 0.390E+01 0.123E+00 0.129E-02 -.764E-04 0.166E-02
0.737E+02 0.515E+02 -.102E+02 -.781E+02 -.539E+02 0.933E+01 0.449E+01 0.255E+01 0.755E+00 -.598E-03 0.119E-03 0.223E-02
0.290E+03 0.142E+03 0.348E+03 -.279E+03 -.146E+03 -.381E+03 -.105E+02 0.428E+01 0.331E+02 0.194E-01 -.406E-02 0.152E-01
-----------------------------------------------------------------------------------------------
0.225E+02 -.147E+02 -.324E+02 -.171E-12 -.341E-12 0.171E-12 -.227E+02 0.146E+02 0.324E+02 0.134E+00 -.124E-02 0.193E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.97867 7.32009 7.28856 -0.311493 -0.156554 -0.424941
8.33174 9.16525 6.44944 0.030112 -0.033961 0.010289
8.59397 7.23822 9.27489 -0.054336 -0.039160 -0.016931
9.23340 5.84632 6.52093 0.140171 0.021740 -0.016991
4.85663 7.07596 8.11739 0.063252 0.006970 0.126040
9.62807 9.79505 6.54746 0.001194 0.010153 0.017985
7.57538 9.55315 5.27676 0.016203 0.090323 -0.026946
10.03724 7.30146 9.52355 -0.065348 0.041994 -0.050462
7.89500 7.95287 10.33228 -0.057496 0.028275 -0.029604
9.23298 5.82973 5.06761 0.131629 -0.158536 -0.004544
9.12544 4.52401 7.10848 0.016765 -0.014356 0.008868
4.14675 8.31243 8.12145 -0.081713 -0.054442 0.003488
4.57738 6.11875 9.13648 -0.045865 0.055457 -0.055417
9.52167 10.89531 6.52006 0.054180 0.051808 0.028097
10.13104 9.51978 7.48573 0.014776 0.027689 0.002973
10.29287 9.50839 5.70493 0.062050 0.048580 0.004498
7.41283 10.64786 5.27879 -0.009243 0.014151 -0.020342
6.60772 9.03679 5.26038 0.003450 0.009770 -0.025924
8.10412 9.29809 4.33459 0.007575 0.041780 -0.051409
5.68500 6.75571 6.61982 -0.275645 0.012867 0.252268
2.73944 5.56368 5.25304 0.015544 0.017257 0.038102
10.61996 6.79902 8.74082 -0.055037 -0.049385 -0.099224
10.42523 8.33978 9.63815 -0.068862 -0.063645 -0.068087
10.24378 6.78687 10.48252 0.017561 -0.031874 -0.037798
8.11443 7.45321 11.29621 -0.062315 0.022439 0.000685
6.80926 7.93377 10.17757 -0.080770 0.001122 -0.013992
8.21655 9.01223 10.44305 -0.057900 -0.029421 -0.057690
9.24605 6.85510 4.67403 0.063965 0.041746 -0.044447
10.13779 5.30520 4.70495 -0.013788 -0.003498 -0.044110
8.34536 5.32225 4.63728 0.032435 -0.001482 0.055383
8.25373 3.94375 6.73246 0.037380 0.067795 -0.018522
9.04203 4.59570 8.20380 0.044888 -0.005936 -0.026943
10.03129 3.93838 6.86662 0.032061 -0.074788 0.004918
4.73189 9.05489 7.55572 -0.075998 0.089608 -0.003709
3.17470 8.22133 7.57839 0.040563 -0.057617 0.102534
3.91197 8.71429 9.12760 -0.013658 -0.057564 0.067656
4.50522 6.55272 10.15670 -0.013459 0.065593 -0.001739
5.36716 5.35372 9.11683 -0.049141 -0.100278 0.126033
3.61124 5.58342 8.97480 -0.000245 0.112139 -0.070968
6.48070 6.80718 6.02500 0.566558 0.053239 0.360922
-----------------------------------------------------------------------------------
total drift: -0.018487 -0.016186 -0.001323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.1142400936 eV
energy without entropy= -204.0121490635 energy(sigma->0) = -204.08020975
d Force = 0.3780160E-01[ 0.307E-01, 0.449E-01] d Energy = 0.3779685E-01 0.475E-05
d Force =-0.7279136E+01[-0.703E+01,-0.753E+01] d Ewald =-0.7280210E+01 0.107E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.587E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.3273
eigenvalue spectrum of G is 55.5095 41.7935 13.1603 6.1846 6.1846 5.4593 2.7675 2.7675 1.2732 1.2732
1.2924 0.5965 0.5965 0.7074 0.3435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1429199E-01 (-0.1178273E+01)
number of electron 98.0000014 magnetization
augmentation part 10.3339556 magnetization
free energy = -0.204128523507E+03 energy without entropy= -0.204020871441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1177420E+00 (-0.7721238E-01)
number of electron 98.0000012 magnetization
augmentation part 10.2788115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0938
0.0938
free energy = -0.204246265546E+03 energy without entropy= -0.204229732576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1040270E+00 (-0.6638290E-01)
number of electron 98.0000014 magnetization
augmentation part 10.3487132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
0.4572 0.0716
free energy = -0.204142238578E+03 energy without entropy= -0.204048573658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2204420E-01 (-0.1551221E-01)
number of electron 98.0000014 magnetization
augmentation part 10.3117777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3059
0.7390 0.1107 0.0680
free energy = -0.204164282779E+03 energy without entropy= -0.204047222541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9600280E-02 (-0.1169397E-01)
number of electron 98.0000014 magnetization
augmentation part 10.3344172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
0.9182 0.2905 0.0675 0.0989
free energy = -0.204154682499E+03 energy without entropy= -0.204053874509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6790219E-04 (-0.3400925E-02)
number of electron 98.0000014 magnetization
augmentation part 10.3301581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5944
1.5537 1.0240 0.2274 0.0675 0.0993
free energy = -0.204154750402E+03 energy without entropy= -0.204050689235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8476274E-03 (-0.7964650E-03)
number of electron 98.0000014 magnetization
augmentation part 10.3309009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
2.0076 1.0345 0.4451 0.2223 0.0675 0.0994
free energy = -0.204155598029E+03 energy without entropy= -0.204052917491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2687277E-03 (-0.1571924E-03)
number of electron 98.0000014 magnetization
augmentation part 10.3305681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
2.2128 0.9985 0.9985 0.0675 0.0993 0.2234 0.4155
free energy = -0.204155329301E+03 energy without entropy= -0.204050016953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9666536E-04 (-0.2904639E-04)
number of electron 98.0000014 magnetization
augmentation part 10.3303107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
2.3263 1.2469 1.2469 0.7559 0.0675 0.0993 0.2235 0.4218
free energy = -0.204155425967E+03 energy without entropy= -0.204050660845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1453262E-04 (-0.2332139E-05)
number of electron 98.0000014 magnetization
augmentation part 10.3303335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
2.4897 1.7428 1.1740 0.9025 0.9025 0.0675 0.0993 0.2235 0.4224
free energy = -0.204155440499E+03 energy without entropy= -0.204050889840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1041967E-04 (-0.1102084E-05)
number of electron 98.0000014 magnetization
augmentation part 10.3303309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
2.5518 1.7464 1.2633 1.2633 0.8843 0.8843 0.0675 0.0993 0.2235 0.4229
free energy = -0.204155450919E+03 energy without entropy= -0.204050730260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1221125E-04 (-0.3613569E-06)
number of electron 98.0000014 magnetization
augmentation part 10.3303276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
2.5744 2.3672 1.5185 1.5185 0.9220 0.9220 0.8931 0.0675 0.0993 0.2235
0.4229
free energy = -0.204155463130E+03 energy without entropy= -0.204050748278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1829858E-04 (-0.2343673E-06)
number of electron 98.0000014 magnetization
augmentation part 10.3302879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
2.7346 2.5163 1.5648 1.5648 1.0006 1.0006 0.8163 0.8163 0.0675 0.0993
0.2235 0.4229
free energy = -0.204155481429E+03 energy without entropy= -0.204050740922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8668190E-05 (-0.9300150E-07)
number of electron 98.0000014 magnetization
augmentation part 10.3302879 magnetization
free energy = -0.204155490097E+03 energy without entropy= -0.204050762070E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9494 2 -72.8281 3 -72.7915 4 -72.7756 5 -72.9863
6 -58.7749 7 -58.4855 8 -58.7190 9 -58.6955 10 -58.5468
11 -58.6309 12 -58.8412 13 -58.8683 14 -41.4522 15 -41.6744
16 -41.3757 17 -41.2659 18 -41.1798 19 -41.1841 20 -42.2472
21 -39.6260 22 -41.5500 23 -41.2909 24 -41.4033 25 -41.3533
26 -41.5987 27 -41.2417 28 -41.4519 29 -41.3444 30 -41.0922
31 -41.2527 32 -41.4573 33 -41.3997 34 -41.6095 35 -41.7528
36 -41.6687 37 -41.7185 38 -41.5492 39 -41.7600 40 -78.9252
E-fermi : -4.4443 XC(G=0): -1.3540 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7672 2.00000
2 -25.6027 2.00000
3 -25.4697 2.00000
4 -25.4386 2.00000
5 -25.2724 2.00000
6 -22.6235 2.00000
7 -21.9152 2.00000
8 -21.7888 2.00000
9 -21.6287 2.00000
10 -21.4893 2.00000
11 -17.3467 2.00000
12 -17.0474 2.00000
13 -16.9919 2.00000
14 -16.9205 2.00000
15 -14.9195 2.00000
16 -14.4359 2.00000
17 -14.3898 2.00000
18 -14.3343 2.00000
19 -12.3579 2.00000
20 -11.2390 2.00000
21 -11.0969 2.00000
22 -10.9290 2.00000
23 -10.8250 2.00000
24 -10.7081 2.00000
25 -10.5974 2.00000
26 -10.5473 2.00000
27 -10.4784 2.00000
28 -10.4194 2.00000
29 -10.3791 2.00000
30 -10.2742 2.00000
31 -9.7304 2.00000
32 -9.2371 2.00000
33 -9.1595 2.00000
34 -8.9688 2.00000
35 -8.9354 2.00000
36 -8.8723 2.00000
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67 1.2069 0.00000
68 1.2656 0.00000
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70 1.3514 0.00000
71 1.4117 0.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3044.59374 1707.32298 2468.41885 -178.45811 -239.57004 -137.26531
Hartree 4418.06972 3151.44224 3780.31465 -126.23933 -156.74439 -150.27943
E(xc) -386.04859 -386.15695 -385.56349 -0.17789 -0.26509 -0.06816
Local -8529.92603 -5949.94457 -7319.17482 303.65114 388.97556 285.12931
n-local -117.24055 -116.45547 -112.65145 -0.12332 -0.73648 6.92333
augment 192.90058 194.53373 192.97620 -0.26172 -0.01590 -0.43130
Kinetic 1361.81205 1382.68716 1357.89073 1.04712 8.14699 -6.33101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7312120 -4.4630178 -5.6814751 -0.5621205 -0.2093388 -2.3225606
in kB -1.7712780 -2.1186803 -2.6971053 -0.2668494 -0.0993771 -1.1025642
external PRESSURE = -2.1956879 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
-----------------------------------------------------------------------------------------------
0.137E+02 -.237E+02 -.103E+03 -.118E+02 0.233E+02 0.998E+02 -.177E+01 0.398E+00 0.361E+01 -.260E-03 0.541E-02 -.387E-02
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-.696E+02 0.443E+02 0.583E+02 0.740E+02 -.469E+02 -.602E+02 -.445E+01 0.256E+01 0.184E+01 -.147E-03 0.426E-04 -.177E-03
0.358E+02 0.543E+02 0.734E+02 -.402E+02 -.567E+02 -.755E+02 0.441E+01 0.239E+01 0.209E+01 -.239E-03 0.154E-03 -.244E-03
0.403E+02 0.846E+02 0.181E+02 -.445E+02 -.873E+02 -.199E+02 0.419E+01 0.278E+01 0.178E+01 -.899E-04 0.212E-05 -.151E-03
-.123E+02 0.564E+02 -.704E+02 0.120E+02 -.561E+02 0.760E+02 0.420E+00 -.313E+00 -.557E+01 -.233E-04 0.248E-04 0.384E-04
-.659E+02 0.738E+02 0.851E+01 0.703E+02 -.768E+02 -.965E+01 -.443E+01 0.291E+01 0.114E+01 -.322E-07 -.802E-04 -.659E-04
0.134E+02 -.733E+02 0.250E+02 -.105E+02 0.771E+02 -.278E+02 -.291E+01 -.379E+01 0.287E+01 0.128E-03 0.193E-03 -.322E-03
0.827E+02 -.144E+02 0.285E+02 -.872E+02 0.139E+02 -.310E+02 0.456E+01 0.442E+00 0.257E+01 0.579E-04 0.174E-03 -.260E-03
0.440E+02 -.474E+02 -.628E+02 -.452E+02 0.493E+02 0.677E+02 0.115E+01 -.197E+01 -.484E+01 0.415E-04 0.169E-03 -.707E-04
0.300E+02 -.271E+01 -.833E+02 -.304E+02 0.479E+01 0.882E+02 0.346E+00 -.202E+01 -.488E+01 0.340E-04 0.120E-03 0.864E-04
-.104E+02 0.751E+02 -.277E+02 0.142E+02 -.790E+02 0.277E+02 -.394E+01 0.390E+01 0.491E-01 0.110E-03 0.541E-04 -.858E-04
0.740E+02 0.512E+02 -.987E+01 -.785E+02 -.536E+02 0.903E+01 0.451E+01 0.252E+01 0.774E+00 -.419E-04 0.311E-04 -.628E-04
0.299E+03 0.148E+03 0.351E+03 -.289E+03 -.154E+03 -.384E+03 -.957E+01 0.577E+01 0.331E+02 -.361E-03 0.178E-02 -.285E-02
-----------------------------------------------------------------------------------------------
0.218E+02 -.159E+02 -.322E+02 0.284E-12 -.142E-12 0.114E-12 -.218E+02 0.158E+02 0.322E+02 -.569E-02 0.152E-01 -.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.97469 7.31342 7.27609 0.128000 -0.013035 0.000386
8.33306 9.16369 6.44596 0.038910 0.005660 -0.028720
8.58450 7.23519 9.26924 -0.011059 -0.024274 -0.009593
9.24693 5.84600 6.52000 0.134733 -0.014476 -0.021095
4.86995 7.08040 8.12598 0.041044 0.080764 0.065795
9.62818 9.79566 6.54786 0.022924 0.013438 0.023630
7.57702 9.55757 5.27383 -0.014446 0.017067 -0.008515
10.02988 7.29933 9.51639 -0.118698 -0.000052 -0.065719
7.88879 7.95285 10.32833 -0.070574 -0.038889 -0.043078
9.24071 5.82482 5.06644 0.064794 0.010452 -0.011216
9.13007 4.52323 7.10757 0.043421 0.008276 0.022386
4.14697 8.31132 8.12501 -0.030449 -0.072927 0.065913
4.57620 6.12219 9.13812 0.048252 -0.058726 -0.005940
9.52417 10.89669 6.52303 0.033411 0.035078 0.025388
10.12965 9.51954 7.48676 0.010880 0.021449 0.001257
10.29701 9.51207 5.70698 0.048855 0.044575 0.008385
7.41300 10.65141 5.27814 -0.005558 0.027288 -0.012232
6.60820 9.04064 5.25642 0.030069 0.033001 -0.027315
8.10372 9.30384 4.32990 0.012775 0.048022 -0.041214
5.69170 6.77553 6.64006 -0.159682 -0.024154 0.188856
2.73289 5.55711 5.24020 0.013600 0.017019 0.035948
10.61005 6.79666 8.73192 -0.051282 -0.045490 -0.098252
10.41617 8.33685 9.62969 -0.055456 -0.027201 -0.065430
10.24053 6.78542 10.47501 0.002886 -0.032305 -0.041848
8.11027 7.45458 11.29366 -0.062587 0.027690 -0.029942
6.80228 7.93447 10.17718 -0.068982 0.002294 -0.019036
8.21208 9.01025 10.43685 -0.046643 0.012869 -0.058403
9.25154 6.85322 4.67179 0.072515 -0.046053 -0.022203
10.14076 5.30179 4.69858 0.047292 -0.048457 -0.063176
8.34843 5.32097 4.64211 0.033306 -0.017596 0.044641
8.25589 3.94886 6.73050 0.021050 0.056385 -0.026169
9.04554 4.59534 8.20285 0.044958 -0.004969 -0.027670
10.03279 3.93145 6.86801 0.025949 -0.066012 0.003166
4.72340 9.06104 7.56092 -0.060021 0.085044 -0.008427
3.17453 8.21288 7.58865 -0.007140 -0.074716 0.069742
3.91235 8.70764 9.13367 -0.016157 -0.039865 0.057917
4.50274 6.55904 10.15707 -0.027202 0.058579 0.007733
5.36215 5.34725 9.13122 -0.126732 0.000883 0.091903
3.60697 5.59434 8.97234 -0.006515 0.113427 -0.072789
6.49991 6.79717 6.05076 0.019557 -0.070063 0.094934
-----------------------------------------------------------------------------------
total drift: -0.021011 -0.021639 -0.012788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.1554900969 eV
energy without entropy= -204.0507620696 energy(sigma->0) = -204.12058075
d Force = 0.4064058E-01[ 0.263E-01, 0.549E-01] d Energy = 0.4125000E-01-0.609E-03
d Force =-0.1641612E+02[-0.165E+02,-0.164E+02] d Ewald =-0.1641423E+02-0.189E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.166E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.7759
eigenvalue spectrum of G is 62.7969 30.1885 15.4828 9.9687 9.9687 6.6488 3.1154 2.1225 1.4529 1.1939
1.1939 0.7300 0.7300 0.3360 0.7092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1480512E-01 (-0.5670872E+00)
number of electron 98.0000016 magnetization
augmentation part 10.3288310 magnetization
free energy = -0.204170286553E+03 energy without entropy= -0.204064511410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2124774E-01 (-0.2170260E-01)
number of electron 98.0000017 magnetization
augmentation part 10.3077177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1227
0.1227
free energy = -0.204191534294E+03 energy without entropy= -0.204099827071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1119150E-01 (-0.2148320E-01)
number of electron 98.0000017 magnetization
augmentation part 10.3449610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3376
0.6098 0.0653
free energy = -0.204180342796E+03 energy without entropy= -0.204080422810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1878263E-02 (-0.6483451E-02)
number of electron 98.0000017 magnetization
augmentation part 10.3235561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3708
0.8796 0.0632 0.1696
free energy = -0.204182221059E+03 energy without entropy= -0.204069204998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1052641E-02 (-0.1554159E-02)
number of electron 98.0000016 magnetization
augmentation part 10.3342987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3531
0.9689 0.2758 0.0631 0.1047
free energy = -0.204181168417E+03 energy without entropy= -0.204084670641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1691998E-02 (-0.1120228E-02)
number of electron 98.0000017 magnetization
augmentation part 10.3294523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6520
1.8730 1.0230 0.1989 0.0630 0.1020
free energy = -0.204179476419E+03 energy without entropy= -0.204074201751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8687844E-03 (-0.3006650E-03)
number of electron 98.0000017 magnetization
augmentation part 10.3303238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
2.1573 1.0112 0.6706 0.1977 0.0630 0.1020
free energy = -0.204180345203E+03 energy without entropy= -0.204076273418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7931936E-04 (-0.5407438E-04)
number of electron 98.0000017 magnetization
augmentation part 10.3300504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.2999 0.9430 0.9430 0.0630 0.1019 0.1978 0.3487
free energy = -0.204180424523E+03 energy without entropy= -0.204074606019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2457695E-04 (-0.1328027E-04)
number of electron 98.0000017 magnetization
augmentation part 10.3301379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
2.3578 1.3745 1.3041 0.7842 0.0630 0.1019 0.1978 0.3378
free energy = -0.204180399946E+03 energy without entropy= -0.204075446589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1029602E-04 (-0.3209932E-05)
number of electron 98.0000017 magnetization
augmentation part 10.3302337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8632
2.5168 1.7356 1.1713 0.8218 0.8218 0.0630 0.1019 0.1978 0.3391
free energy = -0.204180410242E+03 energy without entropy= -0.204075512572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4087006E-05 (-0.5283026E-06)
number of electron 98.0000017 magnetization
augmentation part 10.3302337 magnetization
free energy = -0.204180414329E+03 energy without entropy= -0.204075487705E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9494 2 -72.8378 3 -72.7944 4 -72.7759 5 -72.9979
6 -58.7820 7 -58.4969 8 -58.7159 9 -58.6980 10 -58.5494
11 -58.6280 12 -58.8484 13 -58.8702 14 -41.4519 15 -41.6870
16 -41.3743 17 -41.2708 18 -41.2009 19 -41.1845 20 -42.2172
21 -39.6322 22 -41.5273 23 -41.2937 24 -41.3700 25 -41.3552
26 -41.5983 27 -41.2358 28 -41.4700 29 -41.3362 30 -41.0888
31 -41.2432 32 -41.4670 33 -41.3863 34 -41.6029 35 -41.7716
36 -41.6891 37 -41.6993 38 -41.6023 39 -41.7856 40 -78.8914
E-fermi : -4.4467 XC(G=0): -1.3596 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7511 2.00000
2 -25.5994 2.00000
3 -25.4694 2.00000
4 -25.4392 2.00000
5 -25.2728 2.00000
6 -22.6116 2.00000
7 -21.9451 2.00000
8 -21.7996 2.00000
9 -21.6322 2.00000
10 -21.4989 2.00000
11 -17.3628 2.00000
12 -17.0561 2.00000
13 -16.9939 2.00000
14 -16.9228 2.00000
15 -14.9103 2.00000
16 -14.4372 2.00000
17 -14.3971 2.00000
18 -14.3357 2.00000
19 -12.3577 2.00000
20 -11.2467 2.00000
21 -11.1039 2.00000
22 -10.9519 2.00000
23 -10.8286 2.00000
24 -10.7254 2.00000
25 -10.6004 2.00000
26 -10.5559 2.00000
27 -10.4811 2.00000
28 -10.4232 2.00000
29 -10.3780 2.00000
30 -10.2833 2.00000
31 -9.7111 2.00000
32 -9.2464 2.00000
33 -9.1466 2.00000
34 -8.9687 2.00000
35 -8.9329 2.00000
36 -8.8704 2.00000
37 -8.7289 2.00000
38 -8.4807 2.00000
39 -8.4605 2.00000
40 -8.3876 2.00000
41 -7.5514 2.00000
42 -7.2688 2.00000
43 -7.1128 2.00000
44 -5.9147 2.00000
45 -5.6017 2.00000
46 -4.7784 2.04079
47 -4.6295 2.02753
48 -4.5328 1.65886
49 -4.4807 1.28330
50 -4.4455 0.98951
51 -1.8007 -0.00000
52 -0.4227 -0.00000
53 -0.0453 -0.00000
54 0.0731 -0.00000
55 0.1563 -0.00000
56 0.3029 -0.00000
57 0.3892 -0.00000
58 0.5148 -0.00000
59 0.6476 -0.00000
60 0.7123 -0.00000
61 0.7459 -0.00000
62 0.9344 0.00000
63 0.9481 0.00000
64 0.9851 0.00000
65 1.0682 0.00000
66 1.0829 0.00000
67 1.1995 0.00000
68 1.2668 0.00000
69 1.3117 0.00000
70 1.3387 0.00000
71 1.4107 0.00000
72 1.4720 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
-25.044 0.053 0.010 0.017 -0.001 7.570 -0.026 -0.005
0.053 -24.982 0.003 0.001 -0.007 -0.026 7.541 -0.002
0.010 0.003 -24.996 0.043 0.034 -0.005 -0.002 7.548
0.017 0.001 0.043 -25.039 0.065 -0.008 -0.000 -0.020
-0.001 -0.007 0.034 0.065 -25.043 0.001 0.003 -0.016
7.570 -0.026 -0.005 -0.008 0.001 2.415 0.010 0.001
-0.026 7.541 -0.002 -0.000 0.003 0.010 2.427 0.001
-0.005 -0.002 7.548 -0.020 -0.016 0.001 0.001 2.424
-0.008 -0.000 -0.020 7.568 -0.031 0.003 -0.001 0.007
0.001 0.003 -0.016 -0.031 7.570 -0.000 -0.001 0.007
0.000 0.001 0.002 0.003 -0.001 0.001 -0.002 -0.004
0.000 -0.002 -0.005 -0.012 0.004 -0.001 0.004 0.006
-0.004 0.008 -0.001 -0.000 -0.001 0.001 0.000 -0.000
-0.000 0.001 0.010 -0.004 0.000 0.000 0.000 -0.006
0.001 -0.000 0.003 0.008 -0.005 0.002 0.000 -0.002
-0.006 0.012 -0.001 -0.000 -0.003 0.001 0.001 -0.000
-0.000 0.002 0.018 -0.007 0.000 0.000 0.000 -0.010
0.000 -0.000 0.004 0.012 -0.008 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.000 0.000 0.015 -0.004 0.002 0.005 0.001 -0.000 -0.001 0.112 -0.011 -0.093 -0.067
-0.001 2.002 0.000 -0.000 0.001 -0.004 0.015 -0.000 0.001 0.005 0.001 0.001 -0.170 -0.006 -0.011 0.105
-0.000 0.000 2.002 0.000 0.000 0.002 -0.000 0.016 0.006 0.003 -0.000 0.004 0.003 0.087 -0.010 -0.001
0.000 -0.000 0.000 2.003 0.000 0.005 0.001 0.006 0.018 0.006 0.002 0.010 -0.010 0.046 -0.149 0.006
0.000 0.001 0.000 0.000 2.002 0.001 0.005 0.003 0.006 0.014 -0.002 -0.004 -0.080 0.011 -0.049 0.049
0.015 -0.004 0.002 0.005 0.001 0.093 -0.019 0.019 0.034 -0.000 0.000 -0.001 0.232 -0.026 -0.267 -0.072
-0.004 0.015 -0.000 0.001 0.005 -0.019 0.097 -0.005 0.014 0.032 0.012 -0.003 -0.356 -0.017 -0.050 0.114
0.002 -0.000 0.016 0.006 0.003 0.019 -0.005 0.108 0.046 0.025 0.032 0.002 -0.025 0.366 -0.030 0.012
0.005 0.001 0.006 0.018 0.006 0.034 0.014 0.046 0.095 0.049 0.066 0.007 -0.026 0.084 -0.349 0.013
0.001 0.005 0.003 0.006 0.014 -0.000 0.032 0.025 0.049 0.096 -0.017 -0.003 -0.247 0.047 -0.209 0.084
-0.000 0.001 -0.000 0.002 -0.002 0.000 0.012 0.032 0.066 -0.017 1.683 0.096 -0.004 -0.154 0.112 0.003
-0.001 0.001 0.004 0.010 -0.004 -0.001 -0.003 0.002 0.007 -0.003 0.096 0.013 -0.002 -0.033 0.012 0.002
0.112 -0.170 0.003 -0.010 -0.080 0.232 -0.356 -0.025 -0.026 -0.247 -0.004 -0.002 3.875 0.040 -0.047 -1.214
-0.011 -0.006 0.087 0.046 0.011 -0.026 -0.017 0.366 0.084 0.047 -0.154 -0.033 0.040 4.106 0.798 -0.011
-0.093 -0.011 -0.010 -0.149 -0.049 -0.267 -0.050 -0.030 -0.349 -0.209 0.112 0.012 -0.047 0.798 3.292 0.016
-0.067 0.105 -0.001 0.006 0.049 -0.072 0.114 0.012 0.013 0.084 0.003 0.002 -1.214 -0.011 0.016 0.405
0.007 0.005 -0.050 -0.028 -0.006 0.011 0.018 -0.113 -0.014 -0.009 0.086 0.014 -0.011 -1.333 -0.322 0.007
0.058 0.007 0.007 0.094 0.029 0.084 0.014 0.009 0.104 0.062 -0.052 -0.004 0.016 -0.323 -1.024 -0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3053.68008 1709.01034 2455.49361 -180.54363 -237.05561 -146.66720
Hartree 4425.82716 3152.01894 3769.84383 -126.88250 -154.98023 -157.10427
E(xc) -386.07176 -386.17824 -385.58683 -0.18441 -0.25911 -0.07781
Local -8546.84101 -5951.99045 -7295.84481 306.01746 384.92013 301.31030
n-local -117.26879 -116.42489 -112.87856 -0.16003 -0.74674 6.79976
augment 192.89301 194.48718 192.97478 -0.22693 -0.02665 -0.39497
Kinetic 1362.22404 1382.52378 1358.13253 1.32923 7.93707 -6.32612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4494099 -4.4454761 -5.7575889 -0.6508007 -0.2111375 -2.4603192
in kB -1.6375011 -2.1103529 -2.7332380 -0.3089476 -0.1002310 -1.1679608
external PRESSURE = -2.1603640 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
-----------------------------------------------------------------------------------------------
0.117E+02 -.241E+02 -.959E+02 -.996E+01 0.236E+02 0.924E+02 -.172E+01 0.484E+00 0.348E+01 0.846E-02 -.974E-02 0.270E-02
-.225E+02 -.253E+03 0.486E+02 0.148E+02 0.250E+03 -.368E+02 0.767E+01 0.283E+01 -.118E+02 0.626E-03 -.100E-02 -.124E-02
-.449E+02 0.702E+02 -.229E+03 0.380E+02 -.879E+02 0.226E+03 0.687E+01 0.177E+02 0.332E+01 0.270E-02 -.525E-03 0.221E-02
-.241E+03 0.151E+03 0.667E+02 0.253E+03 -.138E+03 -.578E+02 -.122E+02 -.128E+02 -.894E+01 0.179E-02 -.393E-03 0.540E-03
0.146E+03 0.413E+02 0.526E+01 -.128E+03 -.464E+02 -.238E+02 -.180E+02 0.508E+01 0.186E+02 -.212E-02 0.527E-03 0.246E-02
-.209E+03 -.205E+03 0.253E+02 0.212E+03 0.207E+03 -.254E+02 -.291E+01 -.166E+01 0.401E-01 0.417E-02 0.215E-02 0.648E-03
0.896E+02 -.183E+03 0.217E+03 -.922E+02 0.183E+03 -.220E+03 0.257E+01 -.710E+00 0.302E+01 -.191E-02 0.189E-02 -.376E-02
-.246E+03 0.410E+01 -.153E+03 0.250E+03 -.400E+01 0.154E+03 -.327E+01 -.206E+00 -.569E+00 -.502E-03 0.469E-04 -.256E-03
0.596E+02 -.964E+02 -.256E+03 -.610E+02 0.982E+02 0.259E+03 0.134E+01 -.178E+01 -.245E+01 -.332E-03 0.615E-03 0.129E-02
-.103E+03 0.977E+02 0.268E+03 0.102E+03 -.984E+02 -.271E+03 0.566E+00 0.597E+00 0.348E+01 0.124E-02 -.591E-03 0.542E-03
-.680E+02 0.285E+03 -.446E+02 0.676E+02 -.288E+03 0.458E+02 0.493E+00 0.310E+01 -.125E+01 0.134E-02 0.118E-02 -.661E-03
0.193E+03 -.161E+03 -.204E+02 -.194E+03 0.164E+03 0.206E+02 0.120E+01 -.255E+01 -.215E+00 -.290E-02 0.313E-02 0.133E-02
0.137E+03 0.153E+03 -.151E+03 -.137E+03 -.155E+03 0.153E+03 0.224E+00 0.206E+01 -.195E+01 -.169E-02 -.165E-02 0.357E-02
-.224E+02 -.952E+02 0.380E+01 0.219E+02 0.101E+03 -.387E+01 0.473E+00 -.539E+01 0.970E-01 0.468E-03 0.109E-02 -.225E-04
-.685E+02 -.314E+02 -.461E+02 0.711E+02 0.301E+02 0.509E+02 -.260E+01 0.133E+01 -.476E+01 0.710E-03 0.597E-04 0.616E-03
-.745E+02 -.182E+02 0.582E+02 0.778E+02 0.170E+02 -.621E+02 -.323E+01 0.134E+01 0.400E+01 0.923E-03 0.138E-03 -.564E-03
0.234E+02 -.917E+02 0.292E+02 -.243E+02 0.971E+02 -.292E+02 0.854E+00 -.533E+01 -.435E-02 -.308E-03 0.871E-03 -.543E-03
0.738E+02 -.168E+02 0.485E+02 -.789E+02 0.140E+02 -.486E+02 0.504E+01 0.277E+01 0.155E+00 -.496E-03 0.323E-03 -.612E-03
-.198E+02 -.163E+02 0.938E+02 0.222E+02 0.152E+02 -.983E+02 -.245E+01 0.121E+01 0.454E+01 0.877E-04 0.201E-03 -.989E-03
0.101E+03 0.237E+02 0.883E-02 -.107E+03 -.239E+02 0.444E+01 0.582E+01 0.104E+00 -.420E+01 -.235E-03 0.699E-04 0.323E-04
0.214E+02 0.126E+02 0.173E+02 -.214E+02 -.126E+02 -.172E+02 -.171E-01 0.780E-02 0.215E-01 -.109E-02 -.382E-03 -.771E-03
-.846E+02 0.304E+02 0.800E+01 0.876E+02 -.330E+02 -.120E+02 -.302E+01 0.259E+01 0.398E+01 -.438E-03 0.138E-03 0.250E-03
-.634E+02 -.629E+02 -.359E+02 0.652E+02 0.678E+02 0.364E+02 -.190E+01 -.491E+01 -.574E+00 -.315E-03 -.482E-03 -.101E-03
-.485E+02 0.340E+02 -.798E+02 0.495E+02 -.365E+02 0.843E+02 -.109E+01 0.250E+01 -.461E+01 -.240E-03 0.141E-03 -.450E-03
-.498E+01 0.184E+02 -.953E+02 0.597E+01 -.208E+02 0.100E+03 -.104E+01 0.240E+01 -.472E+01 -.224E-03 0.102E-03 -.169E-04
0.641E+02 -.177E+02 -.472E+02 -.697E+02 0.176E+02 0.464E+02 0.556E+01 0.738E-01 0.692E+00 0.266E-03 0.171E-03 0.566E-03
-.115E+02 -.813E+02 -.501E+02 0.129E+02 0.864E+02 0.506E+02 -.153E+01 -.506E+01 -.548E+00 -.190E-03 -.119E-03 0.144E-03
-.290E+02 -.360E+02 0.787E+02 0.291E+02 0.411E+02 -.808E+02 -.491E-01 -.514E+01 0.210E+01 0.369E-03 -.279E-03 -.218E-03
-.692E+02 0.443E+02 0.584E+02 0.737E+02 -.469E+02 -.603E+02 -.442E+01 0.256E+01 0.186E+01 0.311E-03 -.110E-03 -.153E-03
0.361E+02 0.542E+02 0.732E+02 -.404E+02 -.566E+02 -.752E+02 0.442E+01 0.239E+01 0.205E+01 0.544E-03 -.459E-04 -.130E-03
0.405E+02 0.844E+02 0.182E+02 -.447E+02 -.871E+02 -.200E+02 0.420E+01 0.275E+01 0.180E+01 0.676E-03 0.113E-03 0.435E-05
-.123E+02 0.564E+02 -.705E+02 0.119E+02 -.561E+02 0.761E+02 0.426E+00 -.309E+00 -.559E+01 0.328E-03 0.113E-03 -.186E-03
-.655E+02 0.741E+02 0.842E+01 0.699E+02 -.771E+02 -.955E+01 -.439E+01 0.293E+01 0.113E+01 0.128E-03 0.713E-04 -.891E-04
0.135E+02 -.734E+02 0.250E+02 -.108E+02 0.772E+02 -.278E+02 -.286E+01 -.379E+01 0.285E+01 -.449E-03 0.680E-03 0.100E-03
0.829E+02 -.143E+02 0.284E+02 -.875E+02 0.137E+02 -.309E+02 0.458E+01 0.469E+00 0.256E+01 -.726E-03 0.295E-03 0.460E-04
0.441E+02 -.472E+02 -.631E+02 -.452E+02 0.492E+02 0.680E+02 0.115E+01 -.194E+01 -.487E+01 -.443E-03 0.332E-03 0.415E-03
0.301E+02 -.300E+01 -.832E+02 -.305E+02 0.504E+01 0.879E+02 0.357E+00 -.205E+01 -.482E+01 -.314E-03 -.279E-04 0.625E-03
-.104E+02 0.754E+02 -.280E+02 0.144E+02 -.794E+02 0.281E+02 -.398E+01 0.397E+01 0.379E-03 -.196E-03 -.278E-03 0.660E-03
0.744E+02 0.509E+02 -.972E+01 -.790E+02 -.534E+02 0.885E+01 0.456E+01 0.249E+01 0.799E+00 -.578E-03 -.215E-03 0.413E-03
0.298E+03 0.150E+03 0.348E+03 -.288E+03 -.157E+03 -.381E+03 -.887E+01 0.642E+01 0.331E+02 0.398E-02 0.576E-03 -.115E-03
-----------------------------------------------------------------------------------------------
0.212E+02 -.165E+02 -.318E+02 0.568E-13 0.284E-12 -.568E-13 -.212E+02 0.165E+02 0.318E+02 0.134E-01 -.816E-03 0.828E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.98363 7.31045 7.26997 0.014828 -0.035026 -0.055925
8.33593 9.16522 6.44317 0.016379 -0.013257 -0.023594
8.58029 7.23211 9.26836 -0.101115 -0.025317 -0.056518
9.26146 5.84509 6.51897 0.113331 0.019053 -0.017842
4.87005 7.08155 8.12523 0.085937 0.007750 0.067312
9.63024 9.79810 6.54836 0.028678 0.034895 -0.018986
7.57801 9.55995 5.27200 0.045954 0.040189 -0.022950
10.02229 7.29792 9.51054 0.025023 -0.102365 -0.002840
7.88260 7.95174 10.32462 -0.053021 -0.005634 -0.027126
9.24786 5.82320 5.06499 0.072843 -0.062116 -0.010591
9.13532 4.52325 7.10746 0.062127 -0.033585 -0.036871
4.14498 8.30733 8.12671 -0.017558 0.001553 0.025903
4.57472 6.12071 9.13353 -0.051650 0.158770 0.109737
9.52791 10.90014 6.52541 0.020904 0.009805 0.025595
10.12923 9.52043 7.48713 0.025322 0.015425 0.021882
10.30149 9.51653 5.70806 0.041096 0.046166 0.018575
7.41385 10.65426 5.27838 -0.008049 0.010613 -0.011831
6.61036 9.04329 5.25408 -0.003869 0.010288 -0.021386
8.10451 9.30893 4.32629 0.003623 0.050648 -0.020968
5.69187 6.78201 6.66592 -0.270172 -0.043444 0.247272
2.74838 5.57145 5.26946 0.013997 0.017247 0.036831
10.60085 6.79334 8.72292 -0.080715 -0.009225 -0.049482
10.40997 8.33399 9.62263 -0.044916 0.006076 -0.063465
10.24117 6.78256 10.47007 -0.021012 0.005438 -0.106917
8.10390 7.45692 11.29174 -0.060144 0.020698 -0.031971
6.79565 7.93441 10.17482 -0.055732 -0.006552 -0.031656
8.20652 9.00994 10.43119 -0.052628 -0.004475 -0.061666
9.25861 6.84989 4.66944 0.073974 -0.008601 -0.035579
10.14538 5.29733 4.69229 0.024163 -0.034354 -0.053324
8.35192 5.31949 4.64722 0.043378 -0.009455 0.038750
8.25801 3.95485 6.72787 0.026864 0.057568 -0.016927
9.05005 4.59485 8.20152 0.041240 0.002867 0.006626
10.03499 3.92424 6.86889 0.000398 -0.041052 0.008754
4.71625 9.06265 7.56154 -0.082269 0.047455 0.019305
3.17238 8.20411 7.59394 -0.042100 -0.062923 0.051721
3.91196 8.69735 9.13676 -0.031096 -0.006920 0.089286
4.49804 6.56683 10.15175 -0.023472 -0.008903 -0.053375
5.35391 5.34626 9.13490 -0.013253 -0.093609 0.063063
3.60339 5.60331 8.96456 -0.059044 0.060127 -0.066709
6.48775 6.78574 6.06244 0.291758 -0.015819 0.067888
-----------------------------------------------------------------------------------
total drift: -0.021874 -0.018204 -0.004332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.1804143287 eV
energy without entropy= -204.0754877046 energy(sigma->0) = -204.14543879
d Force = 0.2490156E-01[ 0.205E-01, 0.293E-01] d Energy = 0.2492423E-01-0.227E-04
d Force = 0.2151202E+01[ 0.224E+01, 0.206E+01] d Ewald = 0.2151512E+01-0.311E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.232E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.7821
eigenvalue spectrum of G is 46.2498 46.2498 15.4215 12.4335 12.4335 4.5703 1.6262 1.6492 1.0986 1.0986
0.4084 0.4084 0.7075 1.1882 1.1882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1262001E-02 (-0.1626255E+01)
number of electron 97.9999990 magnetization
augmentation part 10.3239435 magnetization
free energy = -0.204179148240E+03 energy without entropy= -0.204073937015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6884436E-01 (-0.6014935E-01)
number of electron 97.9999990 magnetization
augmentation part 10.2862046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1119
0.1119
free energy = -0.204247992605E+03 energy without entropy= -0.204180738480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4014911E-01 (-0.5514915E-01)
number of electron 97.9999990 magnetization
augmentation part 10.3477244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3881
0.7091 0.0671
free energy = -0.204207843491E+03 energy without entropy= -0.204109782251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1125628E-01 (-0.1444430E-01)
number of electron 97.9999990 magnetization
augmentation part 10.3132398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
0.8705 0.0654 0.1437
free energy = -0.204219099770E+03 energy without entropy= -0.204101643182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9319170E-02 (-0.7451834E-02)
number of electron 97.9999990 magnetization
augmentation part 10.3321778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
0.9234 0.4396 0.0652 0.1008
free energy = -0.204209780600E+03 energy without entropy= -0.204115147498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5868883E-03 (-0.3476679E-02)
number of electron 97.9999990 magnetization
augmentation part 10.3251103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
1.8212 1.0450 0.2014 0.0651 0.0983
free energy = -0.204210367488E+03 energy without entropy= -0.204104498313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1696137E-05 (-0.1917640E-02)
number of electron 97.9999990 magnetization
augmentation part 10.3284679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.1486 1.0289 0.4727 0.1966 0.0651 0.0981
free energy = -0.204210369184E+03 energy without entropy= -0.204104507836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2152512E-04 (-0.2474069E-03)
number of electron 97.9999990 magnetization
augmentation part 10.3279288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
2.2825 0.9131 0.9131 0.3346 0.1975 0.0651 0.0981
free energy = -0.204210347659E+03 energy without entropy= -0.204107322014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3584447E-04 (-0.4046239E-04)
number of electron 97.9999990 magnetization
augmentation part 10.3274054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.3707 1.2428 1.2428 0.7558 0.3536 0.1976 0.0651 0.0981
free energy = -0.204210383504E+03 energy without entropy= -0.204105803559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2870105E-04 (-0.9832346E-05)
number of electron 97.9999990 magnetization
augmentation part 10.3271509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
2.5631 1.8409 1.1317 0.7840 0.7840 0.3558 0.1975 0.0651 0.0981
free energy = -0.204210412205E+03 energy without entropy= -0.204105333503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1519141E-04 (-0.2004555E-05)
number of electron 97.9999990 magnetization
augmentation part 10.3272764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
2.5184 1.7703 1.0588 1.0588 1.0888 0.8261 0.3553 0.0651 0.0981 0.1975
free energy = -0.204210427396E+03 energy without entropy= -0.204105573780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1376581E-04 (-0.4858547E-06)
number of electron 97.9999990 magnetization
augmentation part 10.3273018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
2.5747 2.0919 1.4140 1.4140 0.9355 0.9355 0.8112 0.0651 0.0981 0.1975
0.3554
free energy = -0.204210441162E+03 energy without entropy= -0.204105623809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1967073E-04 (-0.2725994E-06)
number of electron 97.9999990 magnetization
augmentation part 10.3273263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
2.8448 2.2405 1.5939 1.1750 1.0951 1.0951 0.9162 0.8456 0.0651 0.0981
0.1975 0.3554
free energy = -0.204210460833E+03 energy without entropy= -0.204105704021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1418906E-04 (-0.1307279E-06)
number of electron 97.9999990 magnetization
augmentation part 10.3273136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
3.5419 2.5847 2.0969 1.4352 1.4352 1.0891 0.8992 0.8992 0.8033 0.0651
0.0981 0.1975 0.3554
free energy = -0.204210475022E+03 energy without entropy= -0.204105725825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1870324E-04 (-0.1675952E-06)
number of electron 97.9999990 magnetization
augmentation part 10.3273129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
4.1222 2.5944 1.9764 1.5056 1.5056 1.1798 0.9408 0.9408 0.9001 0.8246
0.0651 0.0981 0.1975 0.3554
free energy = -0.204210493725E+03 energy without entropy= -0.204105725637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5355215E-05 (-0.4262972E-07)
number of electron 97.9999990 magnetization
augmentation part 10.3273129 magnetization
free energy = -0.204210499080E+03 energy without entropy= -0.204105715959E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9434 2 -72.8505 3 -72.7864 4 -72.7805 5 -73.0159
6 -58.7902 7 -58.5062 8 -58.7112 9 -58.6993 10 -58.5478
11 -58.6211 12 -58.8540 13 -58.8769 14 -41.4718 15 -41.6870
16 -41.3900 17 -41.2792 18 -41.1897 19 -41.1979 20 -42.0693
21 -39.6455 22 -41.5450 23 -41.2764 24 -41.3886 25 -41.3560
26 -41.5915 27 -41.2351 28 -41.4705 29 -41.3304 30 -41.0875
31 -41.2345 32 -41.4479 33 -41.3932 34 -41.6193 35 -41.7928
36 -41.6903 37 -41.7386 38 -41.5924 39 -41.7770 40 -78.7897
E-fermi : -4.4516 XC(G=0): -1.3662 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6994 2.00000
2 -25.5870 2.00000
3 -25.4685 2.00000
4 -25.4327 2.00000
5 -25.2677 2.00000
6 -22.5398 2.00000
7 -21.9788 2.00000
8 -21.7841 2.00000
9 -21.6329 2.00000
10 -21.4896 2.00000
11 -17.3671 2.00000
12 -17.0640 2.00000
13 -16.9899 2.00000
14 -16.9252 2.00000
15 -14.9132 2.00000
16 -14.4439 2.00000
17 -14.4048 2.00000
18 -14.3399 2.00000
19 -12.3438 2.00000
20 -11.2488 2.00000
21 -11.1037 2.00000
22 -10.9759 2.00000
23 -10.8284 2.00000
24 -10.7465 2.00000
25 -10.6043 2.00000
26 -10.5637 2.00000
27 -10.4770 2.00000
28 -10.4275 2.00000
29 -10.3776 2.00000
30 -10.2798 2.00000
31 -9.6416 2.00000
32 -9.2510 2.00000
33 -9.1292 2.00000
34 -8.9803 2.00000
35 -8.9405 2.00000
36 -8.8672 2.00000
37 -8.7392 2.00000
38 -8.4776 2.00000
39 -8.4643 2.00000
40 -8.3762 2.00000
41 -7.5406 2.00000
42 -7.2271 2.00000
43 -7.1174 2.00000
44 -5.8172 2.00000
45 -5.5799 2.00000
46 -4.7930 2.03646
47 -4.6383 2.03363
48 -4.5396 1.67115
49 -4.4834 1.26536
50 -4.4508 0.99340
51 -1.7521 -0.00000
52 -0.4240 -0.00000
53 -0.0578 -0.00000
54 0.0747 -0.00000
55 0.1543 -0.00000
56 0.2982 -0.00000
57 0.3874 -0.00000
58 0.5113 -0.00000
59 0.6493 -0.00000
60 0.7133 -0.00000
61 0.7353 -0.00000
62 0.9315 0.00000
63 0.9472 0.00000
64 0.9850 0.00000
65 1.0679 0.00000
66 1.0768 0.00000
67 1.1965 0.00000
68 1.2614 0.00000
69 1.3110 0.00000
70 1.3188 0.00000
71 1.4111 0.00000
72 1.4754 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
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0.050 -24.976 0.003 0.001 -0.006 -0.024 7.538 -0.002
0.011 0.003 -24.990 0.041 0.034 -0.005 -0.002 7.545
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3059.46033 1707.68703 2444.51785 -185.82955 -232.91951 -163.48084
Hartree 4434.59870 3150.16141 3756.90851 -129.34718 -151.70822 -168.91380
E(xc) -386.08226 -386.17313 -385.56262 -0.19517 -0.25167 -0.09658
Local -8562.22339 -5948.57747 -7271.40489 313.23107 377.91450 329.80337
n-local -117.34628 -116.39855 -112.84766 -0.29193 -0.75382 6.53347
augment 192.92274 194.42528 192.89502 -0.15590 -0.04619 -0.33438
Kinetic 1362.77813 1382.18594 1357.87918 1.77147 7.42439 -6.33456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7841803 -4.5816161 -5.5067534 -0.8171779 -0.3405284 -2.8233262
in kB -1.7964231 -2.1749812 -2.6141616 -0.3879301 -0.1616554 -1.3402872
external PRESSURE = -2.1951886 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
-----------------------------------------------------------------------------------------------
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0.365E+02 0.541E+02 0.728E+02 -.410E+02 -.565E+02 -.748E+02 0.446E+01 0.239E+01 0.200E+01 -.397E-05 -.874E-05 -.264E-04
0.409E+02 0.841E+02 0.184E+02 -.452E+02 -.868E+02 -.202E+02 0.425E+01 0.269E+01 0.181E+01 0.359E-04 0.540E-05 0.696E-07
-.121E+02 0.565E+02 -.704E+02 0.118E+02 -.562E+02 0.759E+02 0.438E+00 -.308E+00 -.556E+01 0.261E-04 -.585E-05 -.312E-04
-.650E+02 0.746E+02 0.826E+01 0.694E+02 -.777E+02 -.939E+01 -.438E+01 0.300E+01 0.112E+01 0.691E-04 -.106E-04 -.259E-04
0.137E+02 -.736E+02 0.252E+02 -.109E+02 0.775E+02 -.280E+02 -.283E+01 -.384E+01 0.286E+01 0.335E-04 0.167E-03 -.956E-04
0.832E+02 -.137E+02 0.282E+02 -.879E+02 0.132E+02 -.307E+02 0.461E+01 0.536E+00 0.255E+01 -.155E-03 0.709E-04 -.109E-03
0.440E+02 -.469E+02 -.634E+02 -.452E+02 0.487E+02 0.683E+02 0.113E+01 -.187E+01 -.488E+01 -.657E-04 0.144E-03 0.101E-03
0.305E+02 -.330E+01 -.834E+02 -.309E+02 0.540E+01 0.883E+02 0.383E+00 -.210E+01 -.485E+01 -.250E-04 -.416E-04 0.182E-03
-.100E+02 0.756E+02 -.284E+02 0.139E+02 -.797E+02 0.285E+02 -.392E+01 0.401E+01 -.474E-01 0.657E-04 -.111E-03 0.380E-04
0.747E+02 0.506E+02 -.926E+01 -.793E+02 -.529E+02 0.838E+01 0.455E+01 0.243E+01 0.851E+00 -.103E-03 -.116E-03 0.423E-04
0.294E+03 0.152E+03 0.342E+03 -.286E+03 -.160E+03 -.375E+03 -.782E+01 0.735E+01 0.328E+02 -.173E-03 -.443E-03 -.352E-03
-----------------------------------------------------------------------------------------------
0.206E+02 -.173E+02 -.307E+02 0.114E-12 0.568E-13 -.171E-12 -.206E+02 0.173E+02 0.307E+02 0.149E-02 0.298E-03 -.713E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.00394 7.30665 7.26776 -0.349742 -0.111745 -0.395323
8.34081 9.16712 6.43789 0.030175 -0.012284 -0.001460
8.56972 7.22702 9.26405 -0.024590 -0.035326 0.017787
9.28553 5.84450 6.51705 0.099216 0.006607 -0.029058
4.87368 7.08259 8.12645 0.050091 0.118040 0.040447
9.63415 9.80300 6.54775 0.038718 -0.013778 0.035374
7.58210 9.56453 5.26851 -0.025893 0.008110 -0.005942
10.01414 7.29103 9.50211 -0.026072 0.036570 -0.005293
7.87209 7.95075 10.31795 -0.060466 0.000750 -0.029687
9.26066 5.81877 5.06241 0.079912 -0.048216 -0.016881
9.14562 4.52211 7.10492 0.017339 -0.001963 0.039369
4.14078 8.30391 8.12841 0.001432 -0.030818 0.118720
4.57137 6.12625 9.13038 -0.109722 -0.019263 0.079136
9.53350 10.90441 6.52967 -0.003533 0.031418 0.019598
10.12973 9.52213 7.48873 0.017811 0.025127 -0.008128
10.30902 9.52476 5.71055 0.054462 0.038631 -0.003202
7.41474 10.65852 5.27821 -0.000043 0.007284 -0.003068
6.61286 9.04745 5.25003 0.036304 0.015285 -0.013373
8.10573 9.31844 4.32099 0.022923 0.039958 -0.036425
5.68793 6.79053 6.70876 -0.252451 -0.067075 0.233418
2.77223 5.59377 5.31496 0.013175 0.017871 0.038665
10.58411 6.78873 8.70889 -0.034835 -0.030894 -0.066082
10.39939 8.33033 9.61023 -0.042890 -0.047193 -0.062701
10.24064 6.77904 10.45825 -0.017943 -0.039732 -0.042102
8.09263 7.46077 11.28748 -0.054844 0.008460 -0.035463
6.78423 7.93372 10.16974 -0.029903 -0.010341 -0.039373
8.19648 9.00884 10.42058 -0.049568 0.005140 -0.062461
9.27184 6.84453 4.66453 0.071661 -0.006348 -0.039251
10.15300 5.28946 4.68098 0.012684 -0.030978 -0.032578
8.35909 5.31700 4.65584 0.034833 -0.010381 0.023788
8.26211 3.96568 6.72354 0.024156 0.046651 -0.015890
9.05808 4.59438 8.20042 0.044819 -0.000833 -0.041716
10.03779 3.91270 6.87055 0.031845 -0.042547 -0.011376
4.70269 9.06525 7.56399 -0.067396 0.056151 0.007638
3.16756 8.18830 7.60300 -0.081661 -0.044457 0.028076
3.91056 8.68280 9.14480 -0.035658 0.017947 0.035729
4.48988 6.57715 10.14254 -0.038918 0.000538 0.044826
5.34226 5.34152 9.14070 -0.030462 -0.043209 0.046671
3.59467 5.61764 8.95056 -0.011478 0.068759 -0.023640
6.46833 6.76562 6.08093 0.666512 0.098081 0.211229
-----------------------------------------------------------------------------------
total drift: -0.019346 -0.011937 -0.024988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.2104990800 eV
energy without entropy= -204.1057159595 energy(sigma->0) = -204.17557137
d Force = 0.2992773E-01[ 0.186E-01, 0.413E-01] d Energy = 0.3008475E-01-0.157E-03
d Force = 0.6516475E+01[ 0.667E+01, 0.637E+01] d Ewald = 0.6518847E+01-0.237E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.530E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.7573
eigenvalue spectrum of G is 40.1044 40.1044 12.7680 12.7680 9.1964 4.1703 4.1703 1.4731 1.4731 1.6240
0.8999 0.8999 0.5211 0.5211 0.6659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9442920E-02 (-0.9564668E+00)
number of electron 97.9999976 magnetization
augmentation part 10.3242817 magnetization
free energy = -0.204219936645E+03 energy without entropy= -0.204111951871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6428240E-01 (-0.4168652E-01)
number of electron 97.9999977 magnetization
augmentation part 10.2906870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0986
0.0986
free energy = -0.204284219041E+03 energy without entropy= -0.204236965811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5491406E-01 (-0.4752325E-01)
number of electron 97.9999976 magnetization
augmentation part 10.3442803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2367
0.4038 0.0696
free energy = -0.204229304977E+03 energy without entropy= -0.204134567197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1574006E-01 (-0.1490977E-01)
number of electron 97.9999976 magnetization
augmentation part 10.3056018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3455
0.8667 0.1057 0.0640
free energy = -0.204245045041E+03 energy without entropy= -0.204126995742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9211501E-02 (-0.9502760E-02)
number of electron 97.9999976 magnetization
augmentation part 10.3266405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3851
0.9974 0.3786 0.1008 0.0637
free energy = -0.204235833540E+03 energy without entropy= -0.204131401833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1314857E-02 (-0.2611792E-02)
number of electron 97.9999976 magnetization
augmentation part 10.3247208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
1.9959 1.0222 0.2354 0.0637 0.1014
free energy = -0.204237148397E+03 energy without entropy= -0.204132994406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1769622E-03 (-0.4571179E-03)
number of electron 97.9999976 magnetization
augmentation part 10.3241416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.2443 0.9946 0.6932 0.2338 0.0637 0.1015
free energy = -0.204237325359E+03 energy without entropy= -0.204130586647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1141335E-03 (-0.7281262E-04)
number of electron 97.9999976 magnetization
augmentation part 10.3241634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
2.3042 0.9556 0.9556 0.0637 0.1015 0.2337 0.3536
free energy = -0.204237439493E+03 energy without entropy= -0.204132305821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3668814E-04 (-0.1215862E-04)
number of electron 97.9999976 magnetization
augmentation part 10.3243997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
2.3771 1.2941 1.2941 0.7511 0.0637 0.1015 0.2338 0.3764
free energy = -0.204237402805E+03 energy without entropy= -0.204131519071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1234740E-04 (-0.3106364E-05)
number of electron 97.9999976 magnetization
augmentation part 10.3244291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
2.5282 1.7690 1.2012 0.8745 0.8745 0.0637 0.1015 0.2338 0.3775
free energy = -0.204237415152E+03 energy without entropy= -0.204131533089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6143705E-05 (-0.1053380E-05)
number of electron 97.9999976 magnetization
augmentation part 10.3244291 magnetization
free energy = -0.204237421296E+03 energy without entropy= -0.204131599279E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9282 2 -72.8613 3 -72.7786 4 -72.7801 5 -73.0194
6 -58.7992 7 -58.5256 8 -58.7024 9 -58.6940 10 -58.5509
11 -58.6181 12 -58.8551 13 -58.8702 14 -41.4740 15 -41.7040
16 -41.3952 17 -41.2891 18 -41.2268 19 -41.2089 20 -41.9618
21 -39.6520 22 -41.5313 23 -41.2936 24 -41.3824 25 -41.3494
26 -41.5839 27 -41.2349 28 -41.4808 29 -41.3294 30 -41.0881
31 -41.2281 32 -41.4567 33 -41.3828 34 -41.6186 35 -41.7662
36 -41.7141 37 -41.7361 38 -41.5743 39 -41.7819 40 -78.7723
E-fermi : -4.4545 XC(G=0): -1.3622 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6966 2.00000
2 -25.5708 2.00000
3 -25.4564 2.00000
4 -25.4199 2.00000
5 -25.2559 2.00000
6 -22.5181 2.00000
7 -21.9841 2.00000
8 -21.7661 2.00000
9 -21.6354 2.00000
10 -21.4766 2.00000
11 -17.3497 2.00000
12 -17.0791 2.00000
13 -16.9885 2.00000
14 -16.9198 2.00000
15 -14.9060 2.00000
16 -14.4478 2.00000
17 -14.4094 2.00000
18 -14.3419 2.00000
19 -12.3368 2.00000
20 -11.2641 2.00000
21 -11.1125 2.00000
22 -10.9803 2.00000
23 -10.8121 2.00000
24 -10.7498 2.00000
25 -10.6074 2.00000
26 -10.5699 2.00000
27 -10.4728 2.00000
28 -10.4258 2.00000
29 -10.3758 2.00000
30 -10.2759 2.00000
31 -9.6248 2.00000
32 -9.2410 2.00000
33 -9.1253 2.00000
34 -8.9886 2.00000
35 -8.9454 2.00000
36 -8.8679 2.00000
37 -8.7301 2.00000
38 -8.5004 2.00000
39 -8.4560 2.00000
40 -8.3756 2.00000
41 -7.5349 2.00000
42 -7.2207 2.00000
43 -7.1181 2.00000
44 -5.8147 2.00000
45 -5.5940 2.00000
46 -4.8034 2.03331
47 -4.6420 2.03471
48 -4.5432 1.67502
49 -4.4843 1.24922
50 -4.4554 1.00775
51 -1.6920 -0.00000
52 -0.4227 -0.00000
53 -0.0575 -0.00000
54 0.0784 -0.00000
55 0.1510 -0.00000
56 0.3000 -0.00000
57 0.3800 -0.00000
58 0.5197 -0.00000
59 0.6559 -0.00000
60 0.7107 -0.00000
61 0.7392 -0.00000
62 0.9362 0.00000
63 0.9572 0.00000
64 0.9856 0.00000
65 1.0618 0.00000
66 1.0810 0.00000
67 1.1997 0.00000
68 1.2642 0.00000
69 1.3137 0.00000
70 1.3351 0.00000
71 1.4176 0.00000
72 1.4715 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
-25.028 0.049 0.009 0.017 -0.001 7.561 -0.024 -0.004
0.049 -24.965 0.003 0.002 -0.006 -0.024 7.532 -0.002
0.009 0.003 -24.978 0.040 0.033 -0.004 -0.002 7.538
0.017 0.002 0.040 -25.021 0.061 -0.008 -0.000 -0.019
-0.001 -0.006 0.033 0.061 -25.026 0.001 0.003 -0.016
7.561 -0.024 -0.004 -0.008 0.001 2.419 0.010 0.001
-0.024 7.532 -0.002 -0.000 0.003 0.010 2.431 0.001
-0.004 -0.002 7.538 -0.019 -0.016 0.001 0.001 2.428
-0.008 -0.000 -0.019 7.559 -0.029 0.002 -0.001 0.007
0.001 0.003 -0.016 -0.029 7.561 -0.000 -0.001 0.006
-0.000 0.001 0.002 0.003 -0.001 0.001 -0.002 -0.004
0.001 -0.002 -0.005 -0.011 0.004 -0.001 0.004 0.006
-0.003 0.007 -0.001 -0.000 -0.002 0.001 0.001 -0.000
-0.000 0.002 0.009 -0.003 0.000 0.000 -0.000 -0.005
0.001 -0.000 0.002 0.007 -0.004 0.002 0.000 -0.002
-0.004 0.010 -0.001 -0.000 -0.004 0.001 0.003 -0.000
-0.000 0.003 0.016 -0.005 0.000 0.000 -0.000 -0.009
0.001 -0.000 0.003 0.011 -0.006 0.004 0.000 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.000 0.000 0.014 -0.004 0.002 0.005 0.001 -0.000 -0.001 0.101 -0.009 -0.099 -0.059
-0.001 2.002 0.000 -0.000 0.001 -0.004 0.014 -0.000 0.001 0.005 0.001 0.001 -0.162 -0.007 -0.009 0.100
-0.000 0.000 2.003 0.000 0.000 0.002 -0.000 0.016 0.005 0.003 0.001 0.004 0.007 0.102 -0.002 -0.004
0.000 -0.000 0.000 2.003 0.000 0.005 0.001 0.005 0.016 0.006 0.001 0.009 -0.008 0.043 -0.143 0.005
0.000 0.001 0.000 0.000 2.002 0.001 0.005 0.003 0.006 0.014 -0.001 -0.004 -0.078 0.010 -0.054 0.048
0.014 -0.004 0.002 0.005 0.001 0.092 -0.019 0.018 0.033 -0.000 -0.002 -0.001 0.223 -0.020 -0.276 -0.070
-0.004 0.014 -0.000 0.001 0.005 -0.019 0.096 -0.006 0.014 0.032 0.012 -0.003 -0.345 -0.014 -0.043 0.110
0.002 -0.000 0.016 0.005 0.003 0.018 -0.006 0.111 0.042 0.022 0.034 0.002 -0.018 0.400 -0.017 0.010
0.005 0.001 0.005 0.016 0.006 0.033 0.014 0.042 0.089 0.046 0.059 0.007 -0.020 0.093 -0.332 0.011
0.001 0.005 0.003 0.006 0.014 -0.000 0.032 0.022 0.046 0.095 -0.016 -0.003 -0.249 0.047 -0.203 0.084
-0.000 0.001 0.001 0.001 -0.001 -0.002 0.012 0.034 0.059 -0.016 1.684 0.095 -0.010 -0.111 0.110 0.006
-0.001 0.001 0.004 0.009 -0.004 -0.001 -0.003 0.002 0.007 -0.003 0.095 0.012 -0.002 -0.024 0.013 0.002
0.101 -0.162 0.007 -0.008 -0.078 0.223 -0.345 -0.018 -0.020 -0.249 -0.010 -0.002 3.838 0.026 -0.062 -1.201
-0.009 -0.007 0.102 0.043 0.010 -0.020 -0.014 0.400 0.093 0.047 -0.111 -0.024 0.026 4.102 0.724 -0.005
-0.099 -0.009 -0.002 -0.143 -0.054 -0.276 -0.043 -0.017 -0.332 -0.203 0.110 0.013 -0.062 0.724 3.267 0.021
-0.059 0.100 -0.004 0.005 0.048 -0.070 0.110 0.010 0.011 0.084 0.006 0.002 -1.201 -0.005 0.021 0.400
0.005 0.006 -0.059 -0.025 -0.005 0.010 0.017 -0.124 -0.019 -0.010 0.065 0.011 -0.005 -1.326 -0.292 0.004
0.062 0.006 0.002 0.090 0.033 0.086 0.012 0.004 0.099 0.060 -0.049 -0.005 0.021 -0.293 -1.014 -0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3070.93941 1710.52921 2434.32781 -188.93223 -226.53725 -176.12039
Hartree 4444.06495 3153.40064 3748.61218 -131.68215 -148.30118 -180.29070
E(xc) -386.06815 -386.17371 -385.55795 -0.20051 -0.23623 -0.10302
Local -8583.64150 -5954.45636 -7253.02559 318.19511 368.76915 353.95692
n-local -116.97504 -116.31759 -112.65877 -0.20810 -0.69768 6.52189
augment 192.87559 194.41507 192.87566 -0.13326 -0.09506 -0.36511
Kinetic 1362.98357 1381.87339 1357.79802 2.19970 6.86737 -6.17259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7132950 -4.6214862 -5.5207763 -0.7614424 -0.2308944 -2.5729990
in kB -1.7627725 -2.1939083 -2.6208185 -0.3614713 -0.1096100 -1.2214520
external PRESSURE = -2.1924998 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
-----------------------------------------------------------------------------------------------
0.497E+01 -.270E+02 -.745E+02 -.387E+01 0.262E+02 0.712E+02 -.141E+01 0.702E+00 0.298E+01 -.303E-02 0.477E-02 -.165E-01
-.199E+02 -.250E+03 0.508E+02 0.122E+02 0.247E+03 -.390E+02 0.775E+01 0.296E+01 -.118E+02 -.151E-02 0.235E-02 -.299E-02
-.405E+02 0.713E+02 -.235E+03 0.335E+02 -.892E+02 0.232E+03 0.709E+01 0.179E+02 0.306E+01 0.166E-02 0.337E-02 -.259E-03
-.246E+03 0.148E+03 0.673E+02 0.260E+03 -.135E+03 -.583E+02 -.131E+02 -.127E+02 -.897E+01 -.106E-02 0.312E-03 -.253E-02
0.143E+03 0.385E+02 0.349E+01 -.124E+03 -.432E+02 -.213E+02 -.185E+02 0.473E+01 0.179E+02 -.485E-02 0.173E-02 -.700E-03
-.207E+03 -.205E+03 0.248E+02 0.210E+03 0.207E+03 -.248E+02 -.289E+01 -.166E+01 0.292E-01 -.108E-03 0.206E-02 -.130E-02
0.905E+02 -.180E+03 0.216E+03 -.930E+02 0.181E+03 -.219E+03 0.253E+01 -.717E+00 0.301E+01 -.151E-02 0.146E-02 -.195E-02
-.247E+03 0.404E+01 -.156E+03 0.250E+03 -.394E+01 0.157E+03 -.329E+01 -.143E+00 -.595E+00 0.408E-02 0.661E-03 -.644E-04
0.600E+02 -.971E+02 -.256E+03 -.614E+02 0.989E+02 0.259E+03 0.136E+01 -.181E+01 -.244E+01 -.306E-02 0.328E-02 0.295E-02
-.101E+03 0.973E+02 0.268E+03 0.101E+03 -.980E+02 -.271E+03 0.605E+00 0.626E+00 0.345E+01 0.278E-05 0.675E-03 -.298E-02
-.675E+02 0.285E+03 -.442E+02 0.670E+02 -.288E+03 0.454E+02 0.560E+00 0.309E+01 -.121E+01 0.132E-02 -.112E-02 -.137E-02
0.194E+03 -.162E+03 -.193E+02 -.195E+03 0.165E+03 0.195E+02 0.121E+01 -.260E+01 -.165E+00 -.162E-02 0.251E-03 -.501E-03
0.137E+03 0.154E+03 -.151E+03 -.137E+03 -.156E+03 0.153E+03 0.273E+00 0.211E+01 -.198E+01 -.343E-02 0.258E-02 -.205E-03
-.222E+02 -.951E+02 0.328E+01 0.217E+02 0.100E+03 -.332E+01 0.461E+00 -.540E+01 0.580E-01 -.108E-03 0.645E-03 -.253E-03
-.681E+02 -.314E+02 -.465E+02 0.707E+02 0.301E+02 0.512E+02 -.256E+01 0.136E+01 -.477E+01 0.240E-03 0.573E-03 -.178E-03
-.746E+02 -.186E+02 0.578E+02 0.779E+02 0.174E+02 -.618E+02 -.327E+01 0.131E+01 0.399E+01 0.135E-03 0.338E-03 -.546E-03
0.236E+02 -.914E+02 0.287E+02 -.245E+02 0.968E+02 -.287E+02 0.866E+00 -.532E+01 -.373E-01 -.278E-03 0.344E-03 -.328E-03
0.737E+02 -.158E+02 0.481E+02 -.788E+02 0.131E+02 -.483E+02 0.504E+01 0.275E+01 0.163E+00 -.443E-03 0.350E-03 -.519E-03
-.194E+02 -.165E+02 0.935E+02 0.219E+02 0.154E+02 -.981E+02 -.244E+01 0.116E+01 0.457E+01 -.236E-03 0.260E-03 -.537E-03
0.960E+02 0.184E+02 -.121E+01 -.101E+03 -.182E+02 0.547E+01 0.528E+01 -.312E+00 -.413E+01 -.955E-03 0.846E-03 -.122E-03
0.221E+02 0.129E+02 0.177E+02 -.221E+02 -.129E+02 -.177E+02 -.214E-01 0.835E-02 0.232E-01 -.490E-03 0.169E-03 -.532E-03
-.849E+02 0.304E+02 0.755E+01 0.878E+02 -.330E+02 -.116E+02 -.296E+01 0.260E+01 0.405E+01 0.585E-03 0.889E-05 -.267E-03
-.634E+02 -.631E+02 -.361E+02 0.653E+02 0.681E+02 0.366E+02 -.188E+01 -.493E+01 -.536E+00 0.526E-03 0.542E-03 -.114E-03
-.491E+02 0.339E+02 -.800E+02 0.502E+02 -.365E+02 0.846E+02 -.117E+01 0.251E+01 -.463E+01 0.649E-03 -.120E-03 0.377E-03
-.500E+01 0.179E+02 -.955E+02 0.599E+01 -.202E+02 0.100E+03 -.104E+01 0.236E+01 -.473E+01 -.299E-03 0.175E-03 0.109E-02
0.639E+02 -.178E+02 -.472E+02 -.695E+02 0.178E+02 0.465E+02 0.556E+01 0.714E-01 0.673E+00 -.125E-02 0.583E-03 0.253E-03
-.114E+02 -.816E+02 -.498E+02 0.129E+02 0.867E+02 0.503E+02 -.154E+01 -.507E+01 -.516E+00 -.250E-03 0.110E-02 0.290E-03
-.285E+02 -.362E+02 0.787E+02 0.287E+02 0.413E+02 -.809E+02 -.511E-01 -.514E+01 0.212E+01 -.235E-04 0.337E-03 -.673E-03
-.683E+02 0.446E+02 0.590E+02 0.727E+02 -.472E+02 -.610E+02 -.436E+01 0.259E+01 0.193E+01 0.273E-03 -.637E-04 -.686E-03
0.368E+02 0.541E+02 0.725E+02 -.412E+02 -.564E+02 -.745E+02 0.448E+01 0.238E+01 0.196E+01 0.143E-03 0.217E-03 -.636E-03
0.411E+02 0.840E+02 0.186E+02 -.454E+02 -.866E+02 -.204E+02 0.426E+01 0.265E+01 0.182E+01 0.568E-03 -.111E-03 -.351E-03
-.121E+02 0.566E+02 -.705E+02 0.117E+02 -.563E+02 0.761E+02 0.447E+00 -.309E+00 -.558E+01 0.520E-03 -.494E-03 -.407E-03
-.646E+02 0.749E+02 0.815E+01 0.689E+02 -.780E+02 -.926E+01 -.434E+01 0.303E+01 0.110E+01 0.294E-03 -.348E-03 -.232E-03
0.140E+02 -.739E+02 0.253E+02 -.113E+02 0.778E+02 -.282E+02 -.277E+01 -.388E+01 0.287E+01 -.423E-03 0.554E-04 -.135E-03
0.832E+02 -.132E+02 0.279E+02 -.878E+02 0.126E+02 -.304E+02 0.458E+01 0.580E+00 0.250E+01 0.201E-03 0.523E-04 0.495E-04
0.442E+02 -.467E+02 -.636E+02 -.454E+02 0.486E+02 0.686E+02 0.114E+01 -.185E+01 -.491E+01 -.233E-03 -.589E-04 -.327E-03
0.307E+02 -.353E+01 -.834E+02 -.311E+02 0.563E+01 0.882E+02 0.390E+00 -.213E+01 -.483E+01 -.639E-03 0.240E-03 -.355E-03
-.973E+01 0.757E+02 -.288E+02 0.136E+02 -.797E+02 0.289E+02 -.388E+01 0.401E+01 -.932E-01 -.109E-02 0.640E-03 0.187E-03
0.751E+02 0.502E+02 -.888E+01 -.798E+02 -.526E+02 0.796E+01 0.460E+01 0.240E+01 0.888E+00 -.126E-03 0.737E-03 0.600E-04
0.297E+03 0.157E+03 0.341E+03 -.290E+03 -.166E+03 -.373E+03 -.658E+01 0.870E+01 0.325E+02 -.285E-02 0.568E-02 -.468E-02
-----------------------------------------------------------------------------------------------
0.196E+02 -.187E+02 -.297E+02 0.000E+00 0.455E-12 0.398E-12 -.196E+02 0.186E+02 0.297E+02 -.187E-01 0.351E-01 -.379E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.01147 7.30245 7.26025 -0.314387 -0.080671 -0.332164
8.34422 9.16827 6.43299 0.016263 -0.051795 0.012796
8.55995 7.22225 9.25958 0.014029 -0.016741 0.041891
9.30395 5.84379 6.51542 0.077204 0.000227 -0.026682
4.88249 7.08838 8.13008 0.034967 0.024772 0.135113
9.63660 9.80472 6.54846 0.023214 0.022053 -0.014270
7.58345 9.56748 5.26551 0.042092 0.056039 -0.009694
10.00574 7.28862 9.49462 -0.045878 -0.040660 -0.030011
7.86374 7.95031 10.31232 -0.046532 -0.014978 -0.029084
9.27048 5.81568 5.06016 0.076764 -0.082485 -0.010302
9.15256 4.52166 7.10457 0.038674 -0.017512 -0.028505
4.14048 8.30111 8.13394 -0.091928 0.005933 0.003421
4.56662 6.12783 9.13059 0.002469 0.035709 0.047640
9.53550 10.90690 6.53317 -0.003958 0.010503 0.018395
10.12821 9.52190 7.48976 0.034269 0.017034 0.013635
10.31487 9.53002 5.71235 0.049223 0.038885 0.004898
7.41634 10.66209 5.27894 -0.003881 -0.009145 -0.005089
6.61508 9.05193 5.24597 -0.003307 -0.014465 -0.008076
8.10649 9.32639 4.31580 0.017548 0.035674 -0.023615
5.69496 6.80876 6.74276 -0.156778 -0.128533 0.122282
2.78055 5.60127 5.33048 0.011240 0.017482 0.036770
10.57024 6.78528 8.69687 -0.028524 -0.014298 -0.037555
10.38911 8.32687 9.59897 -0.020337 -0.002890 -0.048374
10.23710 6.77537 10.44907 -0.019298 -0.028954 -0.045166
8.08536 7.46240 11.28313 -0.054049 0.013914 -0.048931
6.77583 7.93350 10.16647 -0.035262 -0.011683 -0.048475
8.18927 9.00813 10.41180 -0.047508 0.008898 -0.063669
9.28131 6.84032 4.66094 0.073951 0.009703 -0.048221
10.15863 5.28329 4.67246 0.005490 -0.027044 -0.023308
8.36419 5.31480 4.66193 0.047161 -0.002976 0.016945
8.26491 3.97315 6.72040 0.034044 0.049201 -0.007073
9.06392 4.59405 8.19869 0.041780 0.006618 -0.005345
10.04058 3.90349 6.87162 0.005047 -0.014818 -0.007498
4.69231 9.06912 7.56839 -0.072810 0.054582 0.013956
3.16290 8.17518 7.61220 -0.012148 -0.024204 0.062538
3.90992 8.67284 9.15088 -0.048820 0.054538 0.080394
4.48319 6.58508 10.14015 -0.038630 -0.026681 0.038557
5.33415 5.33793 9.14934 -0.065489 -0.000280 0.027462
3.58810 5.63040 8.94458 -0.051891 0.036051 -0.033144
6.47093 6.74870 6.09950 0.515988 0.112994 0.257559
-----------------------------------------------------------------------------------
total drift: -0.037927 -0.012880 -0.000813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.2374212959 eV
energy without entropy= -204.1315992793 energy(sigma->0) = -204.20214729
d Force = 0.2687499E-01[ 0.225E-01, 0.312E-01] d Energy = 0.2692222E-01-0.472E-04
d Force =-0.4131535E+01[-0.394E+01,-0.433E+01] d Ewald =-0.4131188E+01-0.347E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.377E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.0993
eigenvalue spectrum of G is 48.4494 48.4494 16.4892 16.4892 4.9283 4.9283 3.0177 1.3415 1.4020 1.4020
1.3722 0.9359 0.9359 0.7305 0.6178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3145846E-02 (-0.9545245E+00)
number of electron 98.0000008 magnetization
augmentation part 10.3270793 magnetization
free energy = -0.204240560998E+03 energy without entropy= -0.204129103994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9032826E-01 (-0.5166540E-01)
number of electron 98.0000011 magnetization
augmentation part 10.2838044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0954
0.0954
free energy = -0.204330889254E+03 energy without entropy= -0.204301226118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8086760E-01 (-0.5647260E-01)
number of electron 98.0000008 magnetization
augmentation part 10.3450394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2148
0.3596 0.0700
free energy = -0.204250021656E+03 energy without entropy= -0.204156615811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1759780E-01 (-0.1276198E-01)
number of electron 98.0000008 magnetization
augmentation part 10.3077744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3356
0.8386 0.1034 0.0647
free energy = -0.204267619456E+03 energy without entropy= -0.204149097550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7765228E-02 (-0.7464303E-02)
number of electron 98.0000008 magnetization
augmentation part 10.3258049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3809
0.9279 0.4293 0.1020 0.0645
free energy = -0.204259854228E+03 energy without entropy= -0.204150172033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1477351E-02 (-0.1963291E-02)
number of electron 98.0000008 magnetization
augmentation part 10.3247395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
1.8094 0.9964 0.0646 0.1021 0.2429
free energy = -0.204261331579E+03 energy without entropy= -0.204155181367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2827140E-03 (-0.7170638E-03)
number of electron 98.0000008 magnetization
augmentation part 10.3246316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
2.0390 1.0072 0.4122 0.0646 0.1021 0.2349
free energy = -0.204261614293E+03 energy without entropy= -0.204155219214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2003770E-03 (-0.1576373E-03)
number of electron 98.0000008 magnetization
augmentation part 10.3244779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
2.1860 1.0062 1.0062 0.0646 0.1021 0.2341 0.3466
free energy = -0.204261413916E+03 energy without entropy= -0.204152821922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8303676E-04 (-0.1591861E-04)
number of electron 98.0000008 magnetization
augmentation part 10.3246148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
2.3341 1.2712 1.2712 0.7714 0.0646 0.1021 0.3487 0.2344
free energy = -0.204261496953E+03 energy without entropy= -0.204153426439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6100536E-05 (-0.1727281E-05)
number of electron 98.0000008 magnetization
augmentation part 10.3246148 magnetization
free energy = -0.204261503053E+03 energy without entropy= -0.204153497911E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9074 2 -72.8622 3 -72.7771 4 -72.7702 5 -73.0071
6 -58.7982 7 -58.5423 8 -58.6945 9 -58.6892 10 -58.5519
11 -58.6131 12 -58.8510 13 -58.8614 14 -41.4783 15 -41.6908
16 -41.3962 17 -41.3095 18 -41.2383 19 -41.2210 20 -41.9251
21 -39.6471 22 -41.5202 23 -41.2768 24 -41.3746 25 -41.3523
26 -41.5730 27 -41.2271 28 -41.4732 29 -41.3359 30 -41.0977
31 -41.2315 32 -41.4441 33 -41.3870 34 -41.6037 35 -41.7553
36 -41.6948 37 -41.7356 38 -41.5679 39 -41.7578 40 -78.8200
E-fermi : -4.4538 XC(G=0): -1.3575 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7352 2.00000
2 -25.5528 2.00000
3 -25.4374 2.00000
4 -25.4036 2.00000
5 -25.2409 2.00000
6 -22.5311 2.00000
7 -21.9774 2.00000
8 -21.7604 2.00000
9 -21.6301 2.00000
10 -21.4705 2.00000
11 -17.3276 2.00000
12 -17.0798 2.00000
13 -16.9846 2.00000
14 -16.9146 2.00000
15 -14.8951 2.00000
16 -14.4483 2.00000
17 -14.4087 2.00000
18 -14.3416 2.00000
19 -12.3361 2.00000
20 -11.2850 2.00000
21 -11.1087 2.00000
22 -10.9732 2.00000
23 -10.7916 2.00000
24 -10.7434 2.00000
25 -10.6091 2.00000
26 -10.5735 2.00000
27 -10.4677 2.00000
28 -10.4213 2.00000
29 -10.3738 2.00000
30 -10.2701 2.00000
31 -9.6687 2.00000
32 -9.2256 2.00000
33 -9.1240 2.00000
34 -8.9962 2.00000
35 -8.9428 2.00000
36 -8.8719 2.00000
37 -8.7209 2.00000
38 -8.4988 2.00000
39 -8.4511 2.00000
40 -8.3648 2.00000
41 -7.5312 2.00000
42 -7.2404 2.00000
43 -7.1182 2.00000
44 -5.8864 2.00000
45 -5.6062 2.00000
46 -4.8098 2.03044
47 -4.6377 2.02927
48 -4.5427 1.67625
49 -4.4824 1.23872
50 -4.4568 1.02532
51 -1.6185 -0.00000
52 -0.4174 -0.00000
53 -0.0453 -0.00000
54 0.0862 -0.00000
55 0.1513 -0.00000
56 0.3084 -0.00000
57 0.3778 -0.00000
58 0.5358 -0.00000
59 0.6668 -0.00000
60 0.7103 -0.00000
61 0.7427 -0.00000
62 0.9455 0.00000
63 0.9634 0.00000
64 0.9862 0.00000
65 1.0605 0.00000
66 1.0921 0.00000
67 1.2045 0.00000
68 1.2679 0.00000
69 1.3153 0.00000
70 1.3519 0.00000
71 1.4259 0.00000
72 1.4678 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
-25.008 0.050 0.006 0.017 -0.002 7.551 -0.024 -0.003
0.050 -24.952 0.003 0.004 -0.006 -0.024 7.525 -0.002
0.006 0.003 -24.962 0.041 0.029 -0.003 -0.002 7.530
0.017 0.004 0.041 -25.003 0.062 -0.008 -0.002 -0.019
-0.002 -0.006 0.029 0.062 -25.007 0.001 0.003 -0.014
7.551 -0.024 -0.003 -0.008 0.001 2.424 0.010 0.000
-0.024 7.525 -0.002 -0.002 0.003 0.010 2.434 0.001
-0.003 -0.002 7.530 -0.019 -0.014 0.000 0.001 2.432
-0.008 -0.002 -0.019 7.549 -0.029 0.003 0.000 0.007
0.001 0.003 -0.014 -0.029 7.551 -0.000 -0.001 0.006
0.000 0.001 0.002 0.003 -0.000 0.001 -0.002 -0.003
-0.000 -0.003 -0.005 -0.011 0.004 -0.001 0.004 0.006
-0.002 0.007 -0.001 -0.000 -0.002 0.000 0.001 -0.000
-0.000 0.002 0.009 -0.003 0.000 0.000 -0.000 -0.006
0.001 -0.000 0.002 0.007 -0.003 0.002 0.000 -0.001
-0.003 0.011 -0.002 -0.000 -0.004 -0.000 0.002 -0.000
-0.000 0.003 0.016 -0.004 0.000 0.000 -0.001 -0.010
0.002 -0.000 0.002 0.011 -0.005 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.000 0.015 -0.003 0.001 0.006 0.001 0.000 -0.000 0.095 -0.012 -0.106 -0.056
-0.001 2.002 0.000 -0.000 0.001 -0.003 0.015 -0.000 0.002 0.005 0.002 0.001 -0.162 -0.010 -0.013 0.100
-0.000 0.000 2.003 0.000 0.000 0.001 -0.000 0.017 0.005 0.003 0.000 0.003 0.008 0.102 0.000 -0.005
0.001 -0.000 0.000 2.003 0.001 0.006 0.002 0.005 0.018 0.007 0.003 0.010 -0.011 0.033 -0.151 0.007
0.000 0.001 0.000 0.001 2.003 0.001 0.005 0.003 0.007 0.015 -0.001 -0.003 -0.080 0.006 -0.062 0.049
0.015 -0.003 0.001 0.006 0.001 0.096 -0.017 0.016 0.035 -0.000 0.003 -0.000 0.209 -0.030 -0.293 -0.065
-0.003 0.015 -0.000 0.002 0.005 -0.017 0.096 -0.006 0.016 0.033 0.014 -0.002 -0.348 -0.020 -0.055 0.111
0.001 -0.000 0.017 0.005 0.003 0.016 -0.006 0.113 0.042 0.021 0.032 0.002 -0.016 0.396 -0.012 0.010
0.006 0.002 0.005 0.018 0.007 0.035 0.016 0.042 0.093 0.048 0.066 0.008 -0.031 0.071 -0.357 0.016
0.001 0.005 0.003 0.007 0.015 -0.000 0.033 0.021 0.048 0.098 -0.011 -0.002 -0.257 0.034 -0.222 0.087
0.000 0.002 0.000 0.003 -0.001 0.003 0.014 0.032 0.066 -0.011 1.687 0.097 -0.021 -0.133 0.068 0.011
-0.000 0.001 0.003 0.010 -0.003 -0.000 -0.002 0.002 0.008 -0.002 0.097 0.013 -0.005 -0.029 0.005 0.003
0.095 -0.162 0.008 -0.011 -0.080 0.209 -0.348 -0.016 -0.031 -0.257 -0.021 -0.005 3.857 0.055 0.008 -1.210
-0.012 -0.010 0.102 0.033 0.006 -0.030 -0.020 0.396 0.071 0.034 -0.133 -0.029 0.055 4.141 0.806 -0.018
-0.106 -0.013 0.000 -0.151 -0.062 -0.293 -0.055 -0.012 -0.357 -0.222 0.068 0.005 0.008 0.806 3.429 -0.007
-0.056 0.100 -0.005 0.007 0.049 -0.065 0.111 0.010 0.016 0.087 0.011 0.003 -1.210 -0.018 -0.007 0.404
0.007 0.008 -0.060 -0.020 -0.003 0.014 0.019 -0.123 -0.010 -0.006 0.075 0.013 -0.018 -1.344 -0.326 0.010
0.065 0.008 0.001 0.094 0.037 0.092 0.017 0.003 0.108 0.067 -0.030 -0.001 -0.007 -0.327 -1.076 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3088.09329 1714.34983 2424.09692 -189.88902 -222.58180 -184.66429
Hartree 4455.06723 3158.86589 3742.72496 -133.82758 -146.48942 -190.80476
E(xc) -386.05453 -386.19787 -385.58996 -0.19717 -0.22787 -0.09645
Local -8611.73291 -5963.65573 -7237.51265 320.96380 363.34539 373.36675
n-local -116.35767 -116.22502 -112.52170 0.05249 -0.58768 6.74736
augment 192.78577 194.46841 192.94277 -0.16661 -0.14367 -0.46984
Kinetic 1362.78147 1381.55811 1358.26728 2.47655 6.69252 -6.06471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3094968 -4.7285058 -5.4845191 -0.5875347 0.0074790 -1.9859381
in kB -1.5710817 -2.2447125 -2.6036066 -0.2789140 0.0035504 -0.9427630
external PRESSURE = -2.1398003 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
-----------------------------------------------------------------------------------------------
-.250E+01 -.299E+02 -.737E+02 0.355E+01 0.291E+02 0.706E+02 -.952E+00 0.855E+00 0.316E+01 -.376E-01 -.456E-02 -.263E-01
-.204E+02 -.250E+03 0.514E+02 0.128E+02 0.247E+03 -.396E+02 0.769E+01 0.314E+01 -.118E+02 -.480E-02 0.949E-03 -.832E-02
-.394E+02 0.714E+02 -.235E+03 0.322E+02 -.893E+02 0.232E+03 0.718E+01 0.179E+02 0.311E+01 -.457E-02 0.214E-02 -.576E-02
-.249E+03 0.146E+03 0.666E+02 0.263E+03 -.133E+03 -.576E+02 -.134E+02 -.128E+02 -.906E+01 0.132E-02 -.216E-02 -.718E-02
0.142E+03 0.368E+02 0.171E+01 -.123E+03 -.412E+02 -.190E+02 -.188E+02 0.446E+01 0.174E+02 -.210E-02 0.375E-02 -.274E-02
-.207E+03 -.205E+03 0.244E+02 0.210E+03 0.207E+03 -.244E+02 -.288E+01 -.167E+01 0.327E-01 -.234E-02 0.316E-02 -.350E-02
0.906E+02 -.180E+03 0.216E+03 -.930E+02 0.181E+03 -.219E+03 0.244E+01 -.793E+00 0.299E+01 -.504E-02 0.186E-02 -.549E-02
-.247E+03 0.398E+01 -.157E+03 0.250E+03 -.387E+01 0.158E+03 -.327E+01 -.113E+00 -.562E+00 0.174E-02 -.183E-02 -.361E-02
0.598E+02 -.974E+02 -.256E+03 -.612E+02 0.992E+02 0.259E+03 0.139E+01 -.179E+01 -.242E+01 -.814E-02 0.174E-02 -.212E-03
-.102E+03 0.972E+02 0.268E+03 0.101E+03 -.979E+02 -.271E+03 0.587E+00 0.664E+00 0.341E+01 -.931E-03 -.151E-02 -.442E-02
-.677E+02 0.285E+03 -.443E+02 0.672E+02 -.288E+03 0.455E+02 0.570E+00 0.308E+01 -.118E+01 0.107E-02 -.171E-02 -.447E-02
0.194E+03 -.162E+03 -.184E+02 -.196E+03 0.165E+03 0.185E+02 0.125E+01 -.254E+01 -.970E-01 0.102E-02 -.626E-02 -.273E-02
0.138E+03 0.155E+03 -.150E+03 -.138E+03 -.157E+03 0.152E+03 0.291E+00 0.215E+01 -.196E+01 -.290E-02 0.749E-02 -.595E-02
-.221E+02 -.951E+02 0.306E+01 0.217E+02 0.100E+03 -.309E+01 0.462E+00 -.540E+01 0.419E-01 -.528E-03 0.496E-03 -.747E-03
-.679E+02 -.314E+02 -.465E+02 0.705E+02 0.301E+02 0.513E+02 -.254E+01 0.136E+01 -.476E+01 -.221E-03 0.945E-03 -.920E-03
-.746E+02 -.188E+02 0.576E+02 0.780E+02 0.175E+02 -.616E+02 -.329E+01 0.129E+01 0.398E+01 -.568E-03 0.557E-03 -.851E-03
0.237E+02 -.914E+02 0.285E+02 -.246E+02 0.968E+02 -.285E+02 0.881E+00 -.533E+01 -.447E-01 -.832E-03 -.325E-03 -.941E-03
0.738E+02 -.156E+02 0.481E+02 -.787E+02 0.129E+02 -.483E+02 0.502E+01 0.273E+01 0.169E+00 -.145E-02 -.332E-03 -.107E-02
-.193E+02 -.166E+02 0.935E+02 0.217E+02 0.155E+02 -.981E+02 -.243E+01 0.115E+01 0.458E+01 -.133E-02 0.149E-03 -.679E-03
0.960E+02 0.166E+02 0.229E+00 -.101E+03 -.164E+02 0.371E+01 0.514E+01 -.431E+00 -.389E+01 -.144E-02 0.731E-03 0.205E-03
0.220E+02 0.128E+02 0.176E+02 -.219E+02 -.128E+02 -.176E+02 -.209E-01 0.860E-02 0.227E-01 0.118E-02 0.826E-03 -.259E-03
-.850E+02 0.303E+02 0.737E+01 0.879E+02 -.329E+02 -.115E+02 -.295E+01 0.259E+01 0.405E+01 0.358E-03 -.663E-03 -.994E-03
-.634E+02 -.631E+02 -.361E+02 0.653E+02 0.680E+02 0.366E+02 -.187E+01 -.491E+01 -.525E+00 0.620E-03 0.115E-02 -.386E-03
-.493E+02 0.339E+02 -.800E+02 0.504E+02 -.364E+02 0.846E+02 -.119E+01 0.250E+01 -.462E+01 0.647E-03 -.106E-02 0.973E-03
-.509E+01 0.177E+02 -.957E+02 0.609E+01 -.201E+02 0.100E+03 -.105E+01 0.235E+01 -.474E+01 -.956E-03 -.313E-03 0.148E-02
0.637E+02 -.180E+02 -.474E+02 -.693E+02 0.179E+02 0.467E+02 0.556E+01 0.650E-01 0.663E+00 -.215E-02 0.165E-03 -.663E-03
-.115E+02 -.816E+02 -.497E+02 0.130E+02 0.867E+02 0.502E+02 -.154E+01 -.506E+01 -.502E+00 -.928E-03 0.145E-02 0.753E-04
-.285E+02 -.362E+02 0.788E+02 0.287E+02 0.413E+02 -.809E+02 -.524E-01 -.512E+01 0.212E+01 -.874E-03 0.584E-04 -.115E-02
-.681E+02 0.447E+02 0.593E+02 0.725E+02 -.473E+02 -.613E+02 -.436E+01 0.260E+01 0.196E+01 -.644E-03 -.711E-04 -.583E-03
0.370E+02 0.541E+02 0.725E+02 -.415E+02 -.564E+02 -.744E+02 0.450E+01 0.238E+01 0.193E+01 -.901E-03 0.156E-03 -.968E-03
0.413E+02 0.839E+02 0.186E+02 -.456E+02 -.865E+02 -.205E+02 0.429E+01 0.263E+01 0.183E+01 -.356E-03 -.214E-03 -.113E-02
-.122E+02 0.566E+02 -.705E+02 0.117E+02 -.563E+02 0.761E+02 0.452E+00 -.311E+00 -.557E+01 0.165E-03 -.742E-03 -.545E-03
-.643E+02 0.752E+02 0.803E+01 0.687E+02 -.783E+02 -.914E+01 -.433E+01 0.307E+01 0.109E+01 0.170E-04 -.306E-03 -.734E-03
0.143E+02 -.740E+02 0.254E+02 -.117E+02 0.779E+02 -.282E+02 -.272E+01 -.390E+01 0.285E+01 -.253E-03 -.119E-02 -.847E-03
0.832E+02 -.128E+02 0.278E+02 -.879E+02 0.121E+02 -.302E+02 0.459E+01 0.612E+00 0.248E+01 0.149E-02 -.552E-03 -.447E-03
0.442E+02 -.466E+02 -.636E+02 -.454E+02 0.484E+02 0.685E+02 0.113E+01 -.182E+01 -.489E+01 0.239E-03 -.104E-02 -.151E-02
0.309E+02 -.359E+01 -.834E+02 -.313E+02 0.569E+01 0.883E+02 0.403E+00 -.214E+01 -.483E+01 -.493E-03 0.391E-03 -.166E-02
-.941E+01 0.759E+02 -.290E+02 0.132E+02 -.799E+02 0.292E+02 -.386E+01 0.405E+01 -.133E+00 -.119E-02 0.125E-02 -.890E-03
0.754E+02 0.498E+02 -.847E+01 -.800E+02 -.521E+02 0.753E+01 0.461E+01 0.235E+01 0.919E+00 0.612E-03 0.129E-02 -.783E-03
0.304E+03 0.163E+03 0.341E+03 -.298E+03 -.173E+03 -.373E+03 -.570E+01 0.978E+01 0.322E+02 0.530E-02 -.616E-03 0.705E-02
-----------------------------------------------------------------------------------------------
0.188E+02 -.196E+02 -.293E+02 -.284E-12 -.284E-13 -.171E-12 -.187E+02 0.196E+02 0.294E+02 -.677E-01 0.526E-02 -.896E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.01008 7.29829 7.25128 0.057060 0.022972 -0.014248
8.34661 9.16663 6.42949 0.041847 -0.012802 -0.012716
8.55327 7.21913 9.25596 -0.025075 -0.020930 -0.014279
9.31745 5.84300 6.51375 0.052272 0.006909 -0.022664
4.89325 7.09413 8.14017 0.009396 0.058949 0.100716
9.63820 9.80611 6.54845 0.026748 -0.011323 0.021840
7.58580 9.57122 5.26314 -0.005514 -0.017153 -0.002042
9.99770 7.28527 9.48749 0.006649 -0.001576 -0.002400
7.85726 7.94910 10.30734 -0.030882 0.015697 -0.036448
9.27835 5.81214 5.05844 0.060897 -0.026297 -0.020117
9.15826 4.52110 7.10295 0.031651 0.009789 0.014155
4.13858 8.30034 8.13857 -0.060853 0.042484 0.052798
4.56534 6.12992 9.13417 -0.025879 0.033367 0.025692
9.53652 10.90786 6.53617 -0.015393 0.019950 0.013621
10.12860 9.52229 7.49119 0.020041 0.020007 -0.012622
10.31985 9.53444 5.71412 0.041528 0.035505 0.002335
7.41648 10.66447 5.27851 -0.000977 0.017479 0.006553
6.61600 9.05498 5.24256 0.034976 0.008206 -0.009670
8.10703 9.33270 4.31177 0.023052 0.034601 -0.019313
5.69885 6.82057 6.76073 -0.005468 -0.175969 0.047167
2.77762 5.59850 5.32526 0.008914 0.016983 0.034785
10.56124 6.78284 8.68832 -0.033585 -0.015645 -0.035813
10.38147 8.32490 9.59033 -0.028159 -0.033035 -0.044605
10.23337 6.77263 10.44156 -0.022444 -0.024010 -0.048905
8.07978 7.46383 11.27874 -0.048077 0.007162 -0.037673
6.76892 7.93336 10.16368 -0.027217 -0.018001 -0.060388
8.18379 9.00766 10.40421 -0.052965 -0.009656 -0.063569
9.28913 6.83735 4.65754 0.075332 -0.020752 -0.038991
10.16262 5.27835 4.66593 0.022283 -0.041501 -0.024259
8.36869 5.31322 4.66610 0.043189 -0.009781 0.005323
8.26756 3.97894 6.71831 0.024873 0.037246 -0.012602
9.06852 4.59411 8.19781 0.044553 0.006238 -0.030785
10.04219 3.89741 6.87224 0.019731 -0.020990 -0.016772
4.68289 9.07536 7.57299 -0.084335 0.016365 0.032573
3.16005 8.16703 7.62131 -0.015684 -0.037722 0.057463
3.90812 8.67016 9.15837 -0.046181 0.048332 0.025888
4.47911 6.58869 10.14223 -0.045253 -0.033747 0.059023
5.32673 5.33472 9.15994 -0.053051 0.007521 0.008865
3.58315 5.64059 8.94125 -0.028796 0.045276 -0.026532
6.48725 6.73838 6.12273 0.010797 0.019850 0.098615
-----------------------------------------------------------------------------------
total drift: -0.031811 -0.007937 0.007245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.2615030531 eV
energy without entropy= -204.1534979105 energy(sigma->0) = -204.22550134
d Force = 0.2391401E-01[ 0.147E-01, 0.331E-01] d Energy = 0.2408176E-01-0.168E-03
d Force =-0.1074425E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1074361E+02-0.634E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.844E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.7557
eigenvalue spectrum of G is 56.6823 56.6823 19.9054 19.9054 8.1191 4.1663 4.1663 1.4138 1.4138 0.8254
0.8254 0.8312 0.5673 0.5362 0.2949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2546793E-02 (-0.5006304E-01)
number of electron 98.0000007 magnetization
augmentation part 10.3270042 magnetization
free energy = -0.204264043746E+03 energy without entropy= -0.204155803209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1646367E-02 (-0.1954401E-02)
number of electron 98.0000006 magnetization
augmentation part 10.3331810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1289
0.1289
free energy = -0.204265690113E+03 energy without entropy= -0.204159266859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8481296E-03 (-0.1908909E-02)
number of electron 98.0000007 magnetization
augmentation part 10.3218971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
0.8310 0.0638
free energy = -0.204264841983E+03 energy without entropy= -0.204157706816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1400528E-03 (-0.4647985E-03)
number of electron 98.0000007 magnetization
augmentation part 10.3281799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
0.9672 0.0629 0.2223
free energy = -0.204264982036E+03 energy without entropy= -0.204157817230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9956701E-05 (-0.1829225E-03)
number of electron 98.0000007 magnetization
augmentation part 10.3255246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4230
1.0719 0.4486 0.0629 0.1087
free energy = -0.204264972079E+03 energy without entropy= -0.204154222294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1120621E-03 (-0.6081839E-04)
number of electron 98.0000007 magnetization
augmentation part 10.3270464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
1.8334 1.0254 0.2793 0.0628 0.1030
free energy = -0.204264860017E+03 energy without entropy= -0.204157919254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1381800E-03 (-0.7145792E-04)
number of electron 98.0000007 magnetization
augmentation part 10.3267367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.1651 1.0428 0.3101 0.2326 0.0628 0.1028
free energy = -0.204264998197E+03 energy without entropy= -0.204157158575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4749460E-04 (-0.3965345E-04)
number of electron 98.0000007 magnetization
augmentation part 10.3267004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
2.3483 0.9905 0.9905 0.3036 0.0628 0.1028 0.2280
free energy = -0.204264950702E+03 energy without entropy= -0.204157106881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1727210E-04 (-0.1594010E-05)
number of electron 98.0000007 magnetization
augmentation part 10.3266538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
2.3795 1.2371 1.2371 0.8008 0.0628 0.3050 0.1028 0.2279
free energy = -0.204264967975E+03 energy without entropy= -0.204157085166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4209260E-05 (-0.3292489E-06)
number of electron 98.0000007 magnetization
augmentation part 10.3266538 magnetization
free energy = -0.204264972184E+03 energy without entropy= -0.204157088742E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9051 2 -72.8595 3 -72.7721 4 -72.7642 5 -73.0023
6 -58.7958 7 -58.5423 8 -58.6904 9 -58.6854 10 -58.5508
11 -58.6098 12 -58.8476 13 -58.8589 14 -41.4673 15 -41.6977
16 -41.3911 17 -41.3008 18 -41.2509 19 -41.2176 20 -41.9873
21 -39.6387 22 -41.5172 23 -41.2816 24 -41.3828 25 -41.3492
26 -41.5728 27 -41.2307 28 -41.4716 29 -41.3399 30 -41.0999
31 -41.2300 32 -41.4504 33 -41.3854 34 -41.6179 35 -41.7660
36 -41.6931 37 -41.7310 38 -41.5747 39 -41.7674 40 -78.8406
E-fermi : -4.4504 XC(G=0): -1.3582 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7448 2.00000
2 -25.5512 2.00000
3 -25.4344 2.00000
4 -25.4015 2.00000
5 -25.2392 2.00000
6 -22.5528 2.00000
7 -21.9721 2.00000
8 -21.7586 2.00000
9 -21.6248 2.00000
10 -21.4685 2.00000
11 -17.3358 2.00000
12 -17.0794 2.00000
13 -16.9842 2.00000
14 -16.9138 2.00000
15 -14.8938 2.00000
16 -14.4468 2.00000
17 -14.4069 2.00000
18 -14.3412 2.00000
19 -12.3408 2.00000
20 -11.2835 2.00000
21 -11.1073 2.00000
22 -10.9702 2.00000
23 -10.7890 2.00000
24 -10.7442 2.00000
25 -10.6073 2.00000
26 -10.5717 2.00000
27 -10.4651 2.00000
28 -10.4200 2.00000
29 -10.3712 2.00000
30 -10.2663 2.00000
31 -9.7031 2.00000
32 -9.2353 2.00000
33 -9.1198 2.00000
34 -8.9903 2.00000
35 -8.9468 2.00000
36 -8.8702 2.00000
37 -8.7294 2.00000
38 -8.5071 2.00000
39 -8.4494 2.00000
40 -8.3671 2.00000
41 -7.5264 2.00000
42 -7.2445 2.00000
43 -7.1182 2.00000
44 -5.9090 2.00000
45 -5.5983 2.00000
46 -4.8066 2.03038
47 -4.6329 2.02694
48 -4.5398 1.67892
49 -4.4805 1.25104
50 -4.4519 1.01271
51 -1.6147 -0.00000
52 -0.4162 -0.00000
53 -0.0423 -0.00000
54 0.0872 -0.00000
55 0.1549 -0.00000
56 0.3077 -0.00000
57 0.3830 -0.00000
58 0.5358 -0.00000
59 0.6662 -0.00000
60 0.7139 -0.00000
61 0.7439 -0.00000
62 0.9471 0.00000
63 0.9587 0.00000
64 0.9848 0.00000
65 1.0579 0.00000
66 1.0913 0.00000
67 1.2088 0.00000
68 1.2696 0.00000
69 1.3115 0.00000
70 1.3544 0.00000
71 1.4241 0.00000
72 1.4715 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
-25.005 0.050 0.006 0.017 -0.002 7.550 -0.024 -0.003
0.050 -24.951 0.003 0.004 -0.006 -0.024 7.524 -0.002
0.006 0.003 -24.961 0.041 0.029 -0.003 -0.002 7.529
0.017 0.004 0.041 -25.001 0.062 -0.008 -0.002 -0.019
-0.002 -0.006 0.029 0.062 -25.004 0.001 0.003 -0.014
7.550 -0.024 -0.003 -0.008 0.001 2.425 0.010 0.000
-0.024 7.524 -0.002 -0.002 0.003 0.010 2.435 0.001
-0.003 -0.002 7.529 -0.019 -0.014 0.000 0.001 2.433
-0.008 -0.002 -0.019 7.548 -0.029 0.003 0.000 0.007
0.001 0.003 -0.014 -0.029 7.549 -0.000 -0.001 0.005
0.000 0.001 0.002 0.003 -0.000 0.001 -0.002 -0.003
-0.000 -0.003 -0.005 -0.011 0.003 -0.001 0.004 0.006
-0.002 0.007 -0.001 -0.000 -0.002 -0.000 0.000 -0.000
-0.000 0.002 0.009 -0.003 0.000 0.000 -0.000 -0.006
0.001 -0.000 0.002 0.007 -0.003 0.002 0.000 -0.001
-0.003 0.010 -0.001 -0.000 -0.004 -0.000 0.001 -0.000
-0.000 0.003 0.016 -0.004 0.000 0.000 -0.001 -0.010
0.001 -0.000 0.003 0.011 -0.005 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.000 0.015 -0.003 0.001 0.006 0.001 0.000 0.000 0.096 -0.013 -0.106 -0.057
-0.001 2.002 0.000 0.000 0.001 -0.003 0.015 -0.000 0.002 0.006 0.002 0.001 -0.162 -0.010 -0.013 0.099
-0.000 0.000 2.003 0.000 0.000 0.001 -0.000 0.017 0.005 0.003 0.000 0.003 0.008 0.102 0.000 -0.004
0.001 0.000 0.000 2.003 0.001 0.006 0.002 0.005 0.018 0.007 0.003 0.010 -0.012 0.033 -0.152 0.008
0.000 0.001 0.000 0.001 2.003 0.001 0.006 0.003 0.007 0.015 -0.001 -0.003 -0.081 0.006 -0.063 0.049
0.015 -0.003 0.001 0.006 0.001 0.097 -0.017 0.016 0.035 -0.000 0.004 -0.000 0.209 -0.033 -0.295 -0.065
-0.003 0.015 -0.000 0.002 0.006 -0.017 0.096 -0.006 0.016 0.033 0.014 -0.002 -0.349 -0.020 -0.057 0.112
0.001 -0.000 0.017 0.005 0.003 0.016 -0.006 0.113 0.042 0.021 0.030 0.002 -0.017 0.393 -0.011 0.010
0.006 0.002 0.005 0.018 0.007 0.035 0.016 0.042 0.094 0.048 0.067 0.008 -0.033 0.067 -0.363 0.017
0.001 0.006 0.003 0.007 0.015 -0.000 0.033 0.021 0.048 0.099 -0.010 -0.002 -0.259 0.032 -0.227 0.088
0.000 0.002 0.000 0.003 -0.001 0.004 0.014 0.030 0.067 -0.010 1.687 0.097 -0.021 -0.139 0.063 0.011
0.000 0.001 0.003 0.010 -0.003 -0.000 -0.002 0.002 0.008 -0.002 0.097 0.013 -0.005 -0.031 0.004 0.003
0.096 -0.162 0.008 -0.012 -0.081 0.209 -0.349 -0.017 -0.033 -0.259 -0.021 -0.005 3.867 0.056 0.021 -1.213
-0.013 -0.010 0.102 0.033 0.006 -0.033 -0.020 0.393 0.067 0.032 -0.139 -0.031 0.056 4.135 0.820 -0.018
-0.106 -0.013 0.000 -0.152 -0.063 -0.295 -0.057 -0.011 -0.363 -0.227 0.063 0.004 0.021 0.820 3.459 -0.012
-0.057 0.099 -0.004 0.008 0.049 -0.065 0.112 0.010 0.017 0.088 0.011 0.003 -1.213 -0.018 -0.012 0.405
0.008 0.008 -0.060 -0.020 -0.003 0.015 0.019 -0.122 -0.009 -0.005 0.078 0.014 -0.018 -1.342 -0.332 0.010
0.065 0.008 0.001 0.095 0.037 0.093 0.018 0.003 0.110 0.068 -0.028 -0.001 -0.012 -0.333 -1.088 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 12.10786 12.10786 12.10786
Ewald 3092.09221 1713.85405 2419.42742 -187.81255 -224.38279 -183.74005
Hartree 4457.91300 3158.24587 3739.22792 -133.24261 -147.43893 -190.63348
E(xc) -386.08528 -386.23131 -385.63183 -0.19164 -0.23185 -0.09207
Local -8618.29839 -5962.59166 -7229.40108 318.66135 365.82709 372.31482
n-local -116.36766 -116.27706 -112.69889 0.10664 -0.59892 6.82052
augment 192.77754 194.48539 192.97898 -0.19578 -0.12646 -0.47841
Kinetic 1362.73473 1381.70328 1358.68849 2.19547 6.94396 -6.22937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1259710 -4.7035823 -5.3011223 -0.4791274 -0.0079066 -2.0380415
in kB -1.4839585 -2.2328809 -2.5165446 -0.2274510 -0.0037534 -0.9674974
external PRESSURE = -2.0777946 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
-----------------------------------------------------------------------------------------------
-.300E+01 -.298E+02 -.748E+02 0.410E+01 0.290E+02 0.717E+02 -.960E+00 0.829E+00 0.316E+01 -.877E-02 0.101E-02 -.499E-02
-.210E+02 -.250E+03 0.515E+02 0.134E+02 0.247E+03 -.397E+02 0.765E+01 0.311E+01 -.118E+02 -.155E-02 -.975E-03 -.139E-02
-.398E+02 0.715E+02 -.234E+03 0.326E+02 -.894E+02 0.231E+03 0.716E+01 0.179E+02 0.313E+01 -.998E-03 -.286E-03 -.727E-03
-.249E+03 0.146E+03 0.666E+02 0.262E+03 -.133E+03 -.575E+02 -.133E+02 -.128E+02 -.907E+01 -.280E-02 -.479E-04 -.157E-02
0.142E+03 0.364E+02 0.185E+01 -.123E+03 -.408E+02 -.193E+02 -.188E+02 0.445E+01 0.175E+02 0.432E-03 -.194E-02 -.361E-02
-.207E+03 -.205E+03 0.243E+02 0.210E+03 0.207E+03 -.244E+02 -.290E+01 -.165E+01 0.798E-02 -.287E-03 0.155E-03 -.608E-03
0.905E+02 -.181E+03 0.216E+03 -.929E+02 0.181E+03 -.219E+03 0.246E+01 -.768E+00 0.298E+01 -.204E-02 -.142E-02 -.202E-02
-.247E+03 0.397E+01 -.157E+03 0.250E+03 -.386E+01 0.157E+03 -.328E+01 -.117E+00 -.578E+00 -.220E-03 -.240E-03 0.657E-03
0.598E+02 -.974E+02 -.256E+03 -.612E+02 0.992E+02 0.258E+03 0.138E+01 -.181E+01 -.242E+01 0.551E-04 -.155E-03 -.972E-03
-.102E+03 0.972E+02 0.268E+03 0.101E+03 -.979E+02 -.271E+03 0.573E+00 0.669E+00 0.340E+01 -.165E-02 -.188E-03 -.238E-02
-.677E+02 0.285E+03 -.444E+02 0.672E+02 -.288E+03 0.456E+02 0.562E+00 0.307E+01 -.121E+01 -.121E-02 -.739E-03 -.308E-03
0.194E+03 -.162E+03 -.186E+02 -.195E+03 0.164E+03 0.187E+02 0.126E+01 -.258E+01 -.763E-01 -.545E-03 0.872E-03 -.217E-02
0.138E+03 0.155E+03 -.150E+03 -.138E+03 -.157E+03 0.152E+03 0.279E+00 0.216E+01 -.195E+01 -.424E-05 -.135E-02 -.162E-02
-.220E+02 -.950E+02 0.309E+01 0.216E+02 0.100E+03 -.311E+01 0.471E+00 -.539E+01 0.453E-01 -.600E-04 0.318E-04 -.116E-03
-.680E+02 -.314E+02 -.466E+02 0.706E+02 0.301E+02 0.514E+02 -.256E+01 0.135E+01 -.477E+01 -.105E-03 0.197E-03 -.181E-03
-.746E+02 -.189E+02 0.577E+02 0.779E+02 0.176E+02 -.616E+02 -.328E+01 0.128E+01 0.399E+01 -.185E-03 0.965E-04 -.148E-03
0.238E+02 -.914E+02 0.286E+02 -.246E+02 0.967E+02 -.285E+02 0.882E+00 -.532E+01 -.383E-01 -.356E-03 -.189E-03 -.324E-03
0.738E+02 -.156E+02 0.482E+02 -.788E+02 0.129E+02 -.483E+02 0.503E+01 0.273E+01 0.170E+00 -.263E-03 -.403E-03 -.488E-03
-.193E+02 -.167E+02 0.935E+02 0.218E+02 0.155E+02 -.981E+02 -.243E+01 0.114E+01 0.458E+01 -.539E-03 -.289E-03 -.254E-03
0.970E+02 0.181E+02 0.231E+00 -.102E+03 -.179E+02 0.384E+01 0.530E+01 -.339E+00 -.394E+01 0.409E-03 -.328E-03 -.115E-02
0.221E+02 0.129E+02 0.177E+02 -.221E+02 -.128E+02 -.177E+02 -.199E-01 0.896E-02 0.233E-01 0.511E-03 -.103E-03 -.652E-03
-.849E+02 0.303E+02 0.742E+01 0.878E+02 -.329E+02 -.115E+02 -.295E+01 0.259E+01 0.406E+01 -.240E-04 -.313E-04 0.199E-03
-.634E+02 -.631E+02 -.361E+02 0.653E+02 0.680E+02 0.365E+02 -.187E+01 -.492E+01 -.522E+00 0.457E-04 0.403E-04 0.129E-03
-.492E+02 0.339E+02 -.801E+02 0.504E+02 -.365E+02 0.847E+02 -.118E+01 0.252E+01 -.463E+01 0.568E-04 -.311E-04 0.803E-04
-.501E+01 0.177E+02 -.956E+02 0.600E+01 -.201E+02 0.100E+03 -.104E+01 0.236E+01 -.474E+01 0.317E-04 -.103E-03 0.174E-03
0.637E+02 -.179E+02 -.473E+02 -.693E+02 0.178E+02 0.466E+02 0.556E+01 0.729E-01 0.673E+00 0.279E-04 -.759E-06 -.147E-03
-.114E+02 -.816E+02 -.497E+02 0.129E+02 0.867E+02 0.501E+02 -.153E+01 -.507E+01 -.500E+00 -.619E-06 0.125E-03 -.642E-04
-.286E+02 -.361E+02 0.788E+02 0.287E+02 0.412E+02 -.809E+02 -.599E-01 -.512E+01 0.212E+01 -.546E-03 0.104E-03 -.495E-03
-.681E+02 0.447E+02 0.592E+02 0.725E+02 -.474E+02 -.612E+02 -.436E+01 0.261E+01 0.196E+01 -.280E-03 -.747E-04 -.410E-03
0.370E+02 0.540E+02 0.725E+02 -.415E+02 -.564E+02 -.744E+02 0.450E+01 0.238E+01 0.193E+01 -.786E-03 -.674E-05 -.455E-03
0.413E+02 0.839E+02 0.186E+02 -.456E+02 -.865E+02 -.205E+02 0.429E+01 0.263E+01 0.183E+01 -.616E-03 -.669E-04 -.346E-03
-.122E+02 0.566E+02 -.706E+02 0.118E+02 -.562E+02 0.761E+02 0.450E+00 -.312E+00 -.559E+01 -.219E-03 -.113E-03 0.791E-05
-.644E+02 0.752E+02 0.808E+01 0.687E+02 -.783E+02 -.919E+01 -.433E+01 0.307E+01 0.110E+01 -.624E-04 -.226E-03 -.131E-03
0.142E+02 -.740E+02 0.255E+02 -.115E+02 0.779E+02 -.284E+02 -.274E+01 -.391E+01 0.287E+01 -.655E-04 0.112E-03 -.561E-03
0.833E+02 -.128E+02 0.279E+02 -.879E+02 0.121E+02 -.303E+02 0.460E+01 0.617E+00 0.250E+01 0.715E-04 0.104E-03 -.504E-03
0.441E+02 -.466E+02 -.636E+02 -.453E+02 0.485E+02 0.685E+02 0.112E+01 -.183E+01 -.489E+01 -.130E-03 0.224E-03 -.203E-03
0.308E+02 -.347E+01 -.834E+02 -.312E+02 0.557E+01 0.883E+02 0.398E+00 -.213E+01 -.483E+01 -.474E-04 -.119E-03 0.412E-04
-.951E+01 0.759E+02 -.289E+02 0.133E+02 -.800E+02 0.291E+02 -.387E+01 0.405E+01 -.119E+00 0.347E-04 -.289E-03 -.449E-03
0.753E+02 0.500E+02 -.842E+01 -.800E+02 -.523E+02 0.747E+01 0.462E+01 0.237E+01 0.930E+00 0.767E-04 -.246E-03 -.366E-03
0.305E+03 0.163E+03 0.341E+03 -.299E+03 -.172E+03 -.374E+03 -.601E+01 0.931E+01 0.323E+02 -.287E-02 0.931E-03 -.225E-02
-----------------------------------------------------------------------------------------------
0.190E+02 -.192E+02 -.296E+02 -.227E-12 -.853E-13 0.568E-13 -.190E+02 0.192E+02 0.296E+02 -.255E-01 -.597E-02 -.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.00840 7.29898 7.24984 0.135496 0.028965 0.068597
8.34801 9.16598 6.42988 0.029450 -0.011234 -0.018917
8.55441 7.21894 9.25624 -0.011854 -0.017170 -0.030101
9.31686 5.84344 6.51309 0.051781 0.013216 -0.013060
4.88822 7.09429 8.14092 0.009126 0.066939 0.072901
9.63944 9.80583 6.54907 0.008245 0.031545 -0.020778
7.58585 9.57011 5.26380 0.042656 0.032692 -0.008800
9.99987 7.28516 9.48871 -0.041357 -0.006265 -0.041104
7.85721 7.94953 10.30660 -0.027624 -0.011423 -0.041023
9.27926 5.81182 5.05786 0.052726 -0.013625 -0.013750
9.15870 4.52164 7.10314 0.032486 0.012557 -0.027873
4.13534 8.30281 8.13854 -0.042518 -0.029513 0.103320
4.56370 6.12939 9.13448 -0.037712 0.072860 0.046702
9.53591 10.90820 6.53616 -0.010343 -0.001979 0.015659
10.13096 9.52405 7.49065 0.026095 0.005334 0.014432
10.32083 9.53559 5.71394 0.040028 0.033599 0.005515
7.41560 10.66409 5.27814 0.003231 -0.006002 0.012647
6.61718 9.05426 5.24317 0.004845 -0.011258 -0.008664
8.10804 9.33278 4.31239 0.015686 0.032888 -0.015212
5.69507 6.80803 6.75446 -0.065063 -0.120209 0.134056
2.78255 5.60337 5.33526 0.011088 0.017688 0.036417
10.56299 6.78274 8.68943 -0.031930 -0.017408 -0.038968
10.38311 8.32436 9.59089 -0.022837 -0.018619 -0.038828
10.23401 6.77200 10.44160 -0.014365 -0.033462 -0.020558
8.07835 7.46414 11.27828 -0.046615 0.011815 -0.035861
6.76932 7.93242 10.16120 -0.035175 -0.014840 -0.059002
8.18255 9.00785 10.40305 -0.047288 0.005718 -0.060304
9.29128 6.83693 4.65628 0.073181 -0.024562 -0.036412
10.16283 5.27743 4.66617 0.036810 -0.049297 -0.027491
8.36990 5.31313 4.66523 0.034673 -0.012135 0.000074
8.26821 3.97944 6.71825 0.021300 0.032390 -0.009570
9.06967 4.59446 8.19704 0.041147 0.010205 -0.000613
10.04250 3.89830 6.87127 0.021693 -0.021869 -0.014867
4.68061 9.07452 7.57296 -0.054303 0.055987 0.005022
3.15866 8.16948 7.62067 -0.048438 -0.036930 0.048062
3.90585 8.67377 9.15808 -0.049976 0.047695 0.025578
4.47833 6.58584 10.14402 -0.050387 -0.035719 0.051185
5.32555 5.33577 9.15743 -0.030783 -0.012545 0.011776
3.58347 5.63892 8.94043 -0.058312 0.032599 -0.019913
6.48711 6.74193 6.12649 0.035135 -0.038629 -0.050276
-----------------------------------------------------------------------------------
total drift: -0.021459 -0.012783 -0.000879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.2649721838 eV
energy without entropy= -204.1570887422 energy(sigma->0) = -204.22901104
d Force = 0.3442846E-02[ 0.206E-02, 0.483E-02] d Energy = 0.3469131E-02-0.263E-04
d Force = 0.1166430E+01[ 0.118E+01, 0.116E+01] d Ewald = 0.1166345E+01 0.845E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.947E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.9836
eigenvalue spectrum of G is 51.2124 51.2124 17.3112 17.3112 9.9129 9.9129 1.4223 1.4223 0.5911 0.9279
0.9279 0.6866 0.6564 0.6231 0.6231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4582628E-02 (-0.4207006E-01)
number of electron 98.0000008 magnetization
augmentation part 10.3280853 magnetization
free energy = -0.204269550603E+03 energy without entropy= -0.204161312664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2902458E-02 (-0.2474389E-02)
number of electron 98.0000008 magnetization
augmentation part 10.3182517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0941
0.0941
free energy = -0.204272453061E+03 energy without entropy= -0.204170338899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3445104E-02 (-0.2526982E-02)
number of electron 98.0000008 magnetization
augmentation part 10.3308752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
0.5299 0.0651
free energy = -0.204269007957E+03 energy without entropy= -0.204162514227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1513358E-02 (-0.5321895E-03)
number of electron 98.0000008 magnetization
augmentation part 10.3237170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
1.0588 0.0634 0.1014
free energy = -0.204270521315E+03 energy without entropy= -0.204158578109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6331873E-03 (-0.2113680E-03)
number of electron 98.0000008 magnetization
augmentation part 10.3281584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4779
1.3033 0.4444 0.0628 0.1010
free energy = -0.204269888128E+03 energy without entropy= -0.204162274133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2372108E-03 (-0.1133500E-03)
number of electron 98.0000008 magnetization
augmentation part 10.3277845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.1763 0.9422 0.0628 0.1002 0.2343
free energy = -0.204270125338E+03 energy without entropy= -0.204161844849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2055748E-04 (-0.4822081E-04)
number of electron 98.0000008 magnetization
augmentation part 10.3276203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
2.3305 0.9767 0.0628 0.1002 0.3387 0.2275
free energy = -0.204270145896E+03 energy without entropy= -0.204163054434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1341986E-04 (-0.6853917E-05)
number of electron 98.0000008 magnetization
augmentation part 10.3275440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
2.3584 1.0282 0.8763 0.0628 0.1002 0.2270 0.3291
free energy = -0.204270132476E+03 energy without entropy= -0.204162339297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8743958E-05 (-0.7902112E-06)
number of electron 98.0000008 magnetization
augmentation part 10.3275440 magnetization
free energy = -0.204270141220E+03 energy without entropy= -0.204162331390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9051 2 -72.8572 3 -72.7712 4 -72.7636 5 -73.0034
6 -58.7946 7 -58.5416 8 -58.6892 9 -58.6848 10 -58.5503
11 -58.6088 12 -58.8493 13 -58.8598 14 -41.4695 15 -41.6868
16 -41.3885 17 -41.3024 18 -41.2385 19 -41.2163 20 -42.0106
21 -39.6346 22 -41.5153 23 -41.2842 24 -41.3735 25 -41.3513
26 -41.5707 27 -41.2314 28 -41.4720 29 -41.3381 30 -41.1004
31 -41.2315 32 -41.4444 33 -41.3843 34 -41.5989 35 -41.7609
36 -41.7036 37 -41.7361 38 -41.5651 39 -41.7625 40 -78.8497
E-fermi : -4.4494 XC(G=0): -1.3603 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7470 2.00000
2 -25.5514 2.00000
3 -25.4349 2.00000
4 -25.4012 2.00000
5 -25.2398 2.00000
6 -22.5606 2.00000
7 -21.9816 2.00000
8 -21.7629 2.00000
9 -21.6221 2.00000
10 -21.4713 2.00000
11 -17.3382 2.00000
12 -17.0742 2.00000
13 -16.9831 2.00000
14 -16.9143 2.00000
15 -14.8939 2.00000
16 -14.4448 2.00000
17 -14.4037 2.00000
18 -14.3408 2.00000
19 -12.3439 2.00000
20 -11.2813 2.00000
21 -11.1041 2.00000
22 -10.9711 2.00000
23 -10.7977 2.00000
24 -10.7420 2.00000
25 -10.6081 2.00000
26 -10.5707 2.00000
27 -10.4648 2.00000
28 -10.4195 2.00000
29 -10.3709 2.00000
30 -10.2674 2.00000
31 -9.7187 2.00000
32 -9.2362 2.00000
33 -9.1132 2.00000
34 -8.9892 2.00000
35 -8.9479 2.00000
36 -8.8661 2.00000
37 -8.7229 2.00000
38 -8.4979 2.00000
39 -8.4499 2.00000
40 -8.3661 2.00000
41 -7.5243 2.00000
42 -7.2442 2.00000
43 -7.1206 2.00000
44 -5.9169 2.00000
45 -5.5947 2.00000
46 -4.8063 2.03003
47 -4.6319 2.02705
48 -4.5390 1.68044
49 -4.4796 1.25255
50 -4.4505 1.00993
51 -1.6120 -0.00000
52 -0.4160 -0.00000
53 -0.0422 -0.00000
54 0.0864 -0.00000
55 0.1579 -0.00000
56 0.3077 -0.00000
57 0.3851 -0.00000
58 0.5356 -0.00000
59 0.6652 -0.00000
60 0.7158 -0.00000
61 0.7415 -0.00000
62 0.9466 0.00000
63 0.9547 0.00000
64 0.9865 0.00000
65 1.0570 0.00000
66 1.0901 0.00000
67 1.2081 0.00000
68 1.2682 0.00000
69 1.3091 0.00000
70 1.3545 0.00000
71 1.4227 0.00000
72 1.4755 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3093.84003 1713.58144 2416.15452 -187.12513 -225.18017 -184.37261
Hartree 4459.71436 3157.32863 3736.54797 -133.12737 -147.69836 -191.39812
E(xc) -386.08569 -386.22966 -385.63742 -0.18894 -0.23533 -0.09008
Local -8621.81795 -5961.31756 -7223.53806 318.01547 366.73119 373.72233
n-local -116.36788 -116.28853 -112.73347 0.14423 -0.62526 6.83554
augment 192.78570 194.49532 192.99097 -0.21499 -0.11057 -0.47856
Kinetic 1362.60678 1381.67164 1358.84971 1.99419 7.12629 -6.27687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2167799 -4.6508412 -5.2579085 -0.5025308 0.0077879 -2.0583614
in kB -1.5270672 -2.2078436 -2.4960302 -0.2385610 0.0036971 -0.9771437
external PRESSURE = -2.0769803 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
-----------------------------------------------------------------------------------------------
-.281E+01 -.296E+02 -.746E+02 0.393E+01 0.288E+02 0.715E+02 -.977E+00 0.810E+00 0.311E+01 -.202E-02 -.178E-02 0.324E-02
-.213E+02 -.250E+03 0.517E+02 0.137E+02 0.247E+03 -.400E+02 0.762E+01 0.313E+01 -.118E+02 0.144E-02 -.228E-02 -.377E-03
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0.141E+03 0.361E+02 0.215E+01 -.122E+03 -.405E+02 -.197E+02 -.188E+02 0.445E+01 0.176E+02 -.383E-02 -.124E-02 0.337E-03
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0.239E+02 -.913E+02 0.286E+02 -.248E+02 0.967E+02 -.285E+02 0.895E+00 -.533E+01 -.348E-01 0.371E-04 0.478E-03 -.286E-03
0.737E+02 -.156E+02 0.482E+02 -.787E+02 0.129E+02 -.483E+02 0.501E+01 0.273E+01 0.167E+00 -.472E-03 -.507E-03 -.463E-03
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0.222E+02 0.129E+02 0.178E+02 -.222E+02 -.129E+02 -.178E+02 -.194E-01 0.919E-02 0.239E-01 0.121E-03 -.528E-03 -.839E-03
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0.637E+02 -.179E+02 -.472E+02 -.693E+02 0.178E+02 0.465E+02 0.556E+01 0.777E-01 0.680E+00 0.307E-03 -.198E-04 0.123E-04
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-.680E+02 0.448E+02 0.592E+02 0.724E+02 -.475E+02 -.612E+02 -.435E+01 0.262E+01 0.196E+01 -.212E-03 -.562E-04 -.156E-03
0.371E+02 0.540E+02 0.724E+02 -.415E+02 -.564E+02 -.744E+02 0.450E+01 0.238E+01 0.193E+01 -.226E-03 -.373E-03 -.396E-03
0.414E+02 0.839E+02 0.186E+02 -.456E+02 -.865E+02 -.205E+02 0.429E+01 0.263E+01 0.183E+01 -.358E-03 -.224E-03 -.416E-03
-.122E+02 0.566E+02 -.705E+02 0.118E+02 -.563E+02 0.761E+02 0.446E+00 -.310E+00 -.558E+01 0.257E-05 -.548E-04 0.133E-03
-.643E+02 0.752E+02 0.808E+01 0.687E+02 -.783E+02 -.920E+01 -.432E+01 0.307E+01 0.110E+01 0.535E-04 -.723E-04 -.246E-03
0.142E+02 -.738E+02 0.256E+02 -.115E+02 0.777E+02 -.284E+02 -.273E+01 -.388E+01 0.287E+01 -.248E-03 0.226E-03 0.190E-03
0.831E+02 -.128E+02 0.279E+02 -.877E+02 0.122E+02 -.304E+02 0.458E+01 0.610E+00 0.250E+01 -.190E-03 -.135E-03 0.309E-03
0.441E+02 -.468E+02 -.635E+02 -.453E+02 0.487E+02 0.685E+02 0.112E+01 -.186E+01 -.490E+01 -.227E-03 -.248E-03 0.904E-04
0.307E+02 -.329E+01 -.835E+02 -.312E+02 0.538E+01 0.884E+02 0.397E+00 -.211E+01 -.485E+01 -.206E-03 0.182E-03 0.170E-03
-.950E+01 0.759E+02 -.288E+02 0.133E+02 -.799E+02 0.289E+02 -.386E+01 0.404E+01 -.103E+00 0.140E-03 -.465E-03 -.102E-03
0.752E+02 0.500E+02 -.831E+01 -.799E+02 -.524E+02 0.737E+01 0.459E+01 0.237E+01 0.940E+00 -.152E-03 -.745E-04 -.945E-04
0.305E+03 0.162E+03 0.341E+03 -.298E+03 -.171E+03 -.373E+03 -.621E+01 0.890E+01 0.323E+02 -.160E-02 -.210E-02 0.183E-02
-----------------------------------------------------------------------------------------------
0.191E+02 -.187E+02 -.296E+02 0.227E-12 0.199E-12 -.568E-13 -.192E+02 0.187E+02 0.297E+02 -.810E-02 -.166E-01 -.628E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.00905 7.29968 7.24989 0.141784 0.020793 0.076702
8.34957 9.16497 6.42993 0.038947 0.017947 -0.034148
8.55532 7.21852 9.25597 -0.028962 -0.017140 -0.039447
9.31778 5.84389 6.51236 0.054479 0.021946 -0.021066
4.88412 7.09600 8.14291 0.024159 0.030658 0.060255
9.64052 9.80672 6.54871 0.023080 0.002644 0.013032
7.58734 9.57042 5.26409 -0.001663 -0.008623 -0.009252
10.00015 7.28497 9.48821 -0.025205 -0.034751 -0.013609
7.85654 7.94941 10.30499 -0.038632 -0.011082 -0.047177
9.28119 5.81141 5.05703 0.057836 -0.019693 -0.011772
9.15993 4.52239 7.10220 0.033086 0.010948 -0.001236
4.13224 8.30319 8.14130 -0.038762 0.041573 0.003268
4.56159 6.13088 9.13546 -0.038441 -0.001727 0.040236
9.53540 10.90843 6.53653 -0.012175 0.011262 0.013389
10.13361 9.52555 7.49084 0.009021 0.011008 -0.010970
10.32266 9.53738 5.71385 0.034685 0.033992 0.004525
7.41493 10.66367 5.27805 0.008362 0.004998 0.020651
6.61797 9.05323 5.24354 0.037660 0.005884 -0.010494
8.10923 9.33360 4.31249 0.017157 0.032603 -0.015865
5.69175 6.79652 6.75234 -0.066697 -0.075897 0.164545
2.78775 5.60860 5.34598 0.012056 0.018019 0.037230
10.56367 6.78218 8.68936 -0.035079 -0.015972 -0.040238
10.38391 8.32346 9.59051 -0.020232 -0.005820 -0.036092
10.23441 6.77061 10.44144 -0.018126 -0.018533 -0.039329
8.07602 7.46480 11.27708 -0.041884 0.009544 -0.027883
6.76865 7.93132 10.15784 -0.028481 -0.014585 -0.057658
8.18044 9.00810 10.40073 -0.044206 0.007605 -0.057787
9.29477 6.83593 4.65443 0.070277 -0.019834 -0.036105
10.16407 5.27543 4.66555 0.035952 -0.046741 -0.021308
8.37170 5.31278 4.66467 0.031881 -0.009617 -0.002223
8.26924 3.98073 6.71798 0.012995 0.025453 -0.012519
9.07155 4.59498 8.19671 0.041049 0.009918 -0.016319
10.04323 3.89840 6.87022 0.023178 -0.020084 -0.017076
4.67775 9.07531 7.57277 -0.078386 0.019630 0.034517
3.15563 8.17055 7.62072 -0.027812 -0.036090 0.068499
3.90300 8.67740 9.15825 -0.060839 0.048734 0.064419
4.47642 6.58293 10.14620 -0.056244 -0.021768 0.065238
5.32398 5.33624 9.15541 -0.047942 0.010921 0.015465
3.58187 5.63812 8.93908 -0.041215 0.047161 -0.008358
6.48673 6.74302 6.12952 0.043341 -0.065284 -0.094045
-----------------------------------------------------------------------------------
total drift: -0.019060 -0.014778 -0.002128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.2701412199 eV
energy without entropy= -204.1623313902 energy(sigma->0) = -204.23420461
d Force = 0.5158426E-02[ 0.439E-02, 0.593E-02] d Energy = 0.5169036E-02-0.106E-04
d Force = 0.1797662E+01[ 0.181E+01, 0.179E+01] d Ewald = 0.1797652E+01 0.106E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.940E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.5347
eigenvalue spectrum of G is 54.5011 54.5011 17.1709 17.1709 10.9311 10.9311 1.6900 1.6900 0.4160 0.6189
0.6189 0.7095 0.7095 0.5791 0.7832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1008322E-01 (-0.3768072E+00)
number of electron 98.0000018 magnetization
augmentation part 10.3237814 magnetization
free energy = -0.204280215697E+03 energy without entropy= -0.204171608900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2167792E-01 (-0.1576800E-01)
number of electron 98.0000019 magnetization
augmentation part 10.3039017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0990
0.0990
free energy = -0.204301893612E+03 energy without entropy= -0.204217635953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1914964E-01 (-0.1652776E-01)
number of electron 98.0000018 magnetization
augmentation part 10.3359030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
0.4915 0.0671
free energy = -0.204282743969E+03 energy without entropy= -0.204178580199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7954375E-02 (-0.5236989E-02)
number of electron 98.0000017 magnetization
augmentation part 10.3127850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3723
0.9519 0.0634 0.1018
free energy = -0.204290698344E+03 energy without entropy= -0.204172729274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5354951E-02 (-0.2574024E-02)
number of electron 98.0000018 magnetization
augmentation part 10.3261344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
1.2513 0.9651 0.0628 0.0987
free energy = -0.204285343392E+03 energy without entropy= -0.204178844145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1885327E-02 (-0.4149815E-03)
number of electron 98.0000018 magnetization
augmentation part 10.3250526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.0547 1.0097 0.0628 0.0986 0.2942
free energy = -0.204287228719E+03 energy without entropy= -0.204177410363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3364235E-03 (-0.3197245E-03)
number of electron 98.0000018 magnetization
augmentation part 10.3248611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.2261 0.9897 0.5723 0.0628 0.0986 0.2756
free energy = -0.204286892296E+03 energy without entropy= -0.204178839353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1172015E-03 (-0.9810218E-04)
number of electron 98.0000018 magnetization
augmentation part 10.3249213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.2868 0.9105 0.9105 0.0628 0.0986 0.2950 0.2344
free energy = -0.204287009497E+03 energy without entropy= -0.204179892772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3064860E-04 (-0.1948920E-04)
number of electron 98.0000018 magnetization
augmentation part 10.3249681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
2.3442 1.1795 1.1795 0.8339 0.0628 0.0986 0.3042 0.2402
free energy = -0.204286978849E+03 energy without entropy= -0.204179102460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1107053E-04 (-0.2096864E-05)
number of electron 98.0000018 magnetization
augmentation part 10.3249546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
2.5303 1.8526 1.0701 0.8422 0.8422 0.0628 0.0986 0.3051 0.2399
free energy = -0.204286989919E+03 energy without entropy= -0.204179013394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4056867E-05 (-0.4652955E-06)
number of electron 98.0000018 magnetization
augmentation part 10.3249546 magnetization
free energy = -0.204286993976E+03 energy without entropy= -0.204179068798E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9015 2 -72.8663 3 -72.7693 4 -72.7689 5 -73.0121
6 -58.8026 7 -58.5494 8 -58.6885 9 -58.6838 10 -58.5535
11 -58.6092 12 -58.8506 13 -58.8621 14 -41.4738 15 -41.7001
16 -41.3928 17 -41.3056 18 -41.2521 19 -41.2198 20 -41.9167
21 -39.6412 22 -41.5165 23 -41.2791 24 -41.3767 25 -41.3511
26 -41.5693 27 -41.2260 28 -41.4720 29 -41.3398 30 -41.0939
31 -41.2254 32 -41.4461 33 -41.3808 34 -41.6060 35 -41.7650
36 -41.6964 37 -41.7259 38 -41.5672 39 -41.7561 40 -78.8104
E-fermi : -4.4528 XC(G=0): -1.3590 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7234 2.00000
2 -25.5461 2.00000
3 -25.4342 2.00000
4 -25.3963 2.00000
5 -25.2374 2.00000
6 -22.5211 2.00000
7 -21.9851 2.00000
8 -21.7545 2.00000
9 -21.6281 2.00000
10 -21.4685 2.00000
11 -17.3335 2.00000
12 -17.0850 2.00000
13 -16.9832 2.00000
14 -16.9147 2.00000
15 -14.8921 2.00000
16 -14.4450 2.00000
17 -14.4049 2.00000
18 -14.3425 2.00000
19 -12.3400 2.00000
20 -11.2786 2.00000
21 -11.1107 2.00000
22 -10.9722 2.00000
23 -10.7931 2.00000
24 -10.7475 2.00000
25 -10.6105 2.00000
26 -10.5743 2.00000
27 -10.4657 2.00000
28 -10.4213 2.00000
29 -10.3721 2.00000
30 -10.2662 2.00000
31 -9.6848 2.00000
32 -9.2302 2.00000
33 -9.1057 2.00000
34 -8.9948 2.00000
35 -8.9535 2.00000
36 -8.8613 2.00000
37 -8.7242 2.00000
38 -8.5111 2.00000
39 -8.4500 2.00000
40 -8.3634 2.00000
41 -7.5187 2.00000
42 -7.2226 2.00000
43 -7.1266 2.00000
44 -5.8782 2.00000
45 -5.5917 2.00000
46 -4.8140 2.02840
47 -4.6366 2.02914
48 -4.5431 1.68465
49 -4.4818 1.24253
50 -4.4546 1.01529
51 -1.5933 -0.00000
52 -0.4176 -0.00000
53 -0.0481 -0.00000
54 0.0849 -0.00000
55 0.1533 -0.00000
56 0.3039 -0.00000
57 0.3804 -0.00000
58 0.5329 -0.00000
59 0.6703 -0.00000
60 0.7134 -0.00000
61 0.7455 -0.00000
62 0.9426 0.00000
63 0.9566 0.00000
64 0.9869 0.00000
65 1.0627 0.00000
66 1.0842 0.00000
67 1.2034 0.00000
68 1.2716 0.00000
69 1.3191 0.00000
70 1.3464 0.00000
71 1.4243 0.00000
72 1.4790 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
-25.002 0.048 0.005 0.016 -0.002 7.548 -0.023 -0.002
0.048 -24.948 0.003 0.004 -0.006 -0.023 7.522 -0.002
0.005 0.003 -24.958 0.039 0.029 -0.002 -0.002 7.527
0.016 0.004 0.039 -24.998 0.060 -0.008 -0.002 -0.018
-0.002 -0.006 0.029 0.060 -25.001 0.001 0.003 -0.014
7.548 -0.023 -0.002 -0.008 0.001 2.426 0.010 0.000
-0.023 7.522 -0.002 -0.002 0.003 0.010 2.435 0.001
-0.002 -0.002 7.527 -0.018 -0.014 0.000 0.001 2.434
-0.008 -0.002 -0.018 7.547 -0.029 0.002 0.000 0.007
0.001 0.003 -0.014 -0.029 7.548 -0.000 -0.001 0.005
0.000 0.001 0.002 0.003 -0.001 0.000 -0.002 -0.003
-0.000 -0.002 -0.005 -0.011 0.004 -0.001 0.004 0.005
-0.002 0.007 -0.001 -0.000 -0.002 0.000 0.001 -0.000
-0.000 0.002 0.009 -0.002 0.000 0.000 -0.000 -0.006
0.002 -0.000 0.001 0.007 -0.003 0.002 0.000 -0.001
-0.003 0.010 -0.002 -0.000 -0.004 -0.000 0.002 -0.000
-0.000 0.003 0.015 -0.004 0.000 0.000 -0.001 -0.010
0.002 -0.000 0.002 0.010 -0.005 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.000 0.015 -0.003 0.001 0.006 0.001 0.000 0.000 0.093 -0.013 -0.107 -0.055
-0.001 2.002 0.000 -0.000 0.001 -0.003 0.015 -0.000 0.002 0.006 0.002 0.001 -0.160 -0.010 -0.013 0.098
-0.000 0.000 2.003 0.000 0.000 0.001 -0.000 0.017 0.005 0.003 0.000 0.003 0.008 0.107 0.003 -0.005
0.001 -0.000 0.000 2.003 0.001 0.006 0.002 0.005 0.018 0.006 0.002 0.009 -0.011 0.034 -0.148 0.007
0.000 0.001 0.000 0.001 2.003 0.001 0.006 0.003 0.006 0.015 -0.001 -0.003 -0.081 0.006 -0.064 0.049
0.015 -0.003 0.001 0.006 0.001 0.096 -0.017 0.015 0.034 -0.000 0.004 -0.000 0.208 -0.031 -0.295 -0.065
-0.003 0.015 -0.000 0.002 0.006 -0.017 0.096 -0.006 0.016 0.033 0.012 -0.002 -0.348 -0.018 -0.055 0.112
0.001 -0.000 0.017 0.005 0.003 0.015 -0.006 0.113 0.041 0.020 0.031 0.002 -0.017 0.402 -0.006 0.010
0.006 0.002 0.005 0.018 0.006 0.034 0.016 0.041 0.091 0.047 0.064 0.008 -0.031 0.073 -0.355 0.016
0.001 0.006 0.003 0.006 0.015 -0.000 0.033 0.020 0.047 0.099 -0.011 -0.002 -0.261 0.034 -0.223 0.089
0.000 0.002 0.000 0.002 -0.001 0.004 0.012 0.031 0.064 -0.011 1.686 0.097 -0.018 -0.124 0.067 0.010
0.000 0.001 0.003 0.009 -0.003 -0.000 -0.002 0.002 0.008 -0.002 0.097 0.013 -0.004 -0.028 0.005 0.003
0.093 -0.160 0.008 -0.011 -0.081 0.208 -0.348 -0.017 -0.031 -0.261 -0.018 -0.004 3.867 0.040 0.018 -1.214
-0.013 -0.010 0.107 0.034 0.006 -0.031 -0.018 0.402 0.073 0.034 -0.124 -0.028 0.040 4.129 0.786 -0.012
-0.107 -0.013 0.003 -0.148 -0.064 -0.295 -0.055 -0.006 -0.355 -0.223 0.067 0.005 0.018 0.786 3.433 -0.011
-0.055 0.098 -0.005 0.007 0.049 -0.065 0.112 0.010 0.016 0.089 0.010 0.003 -1.214 -0.012 -0.011 0.405
0.007 0.008 -0.063 -0.020 -0.003 0.014 0.018 -0.125 -0.011 -0.006 0.071 0.012 -0.012 -1.338 -0.319 0.008
0.066 0.008 -0.001 0.093 0.038 0.093 0.017 0.002 0.108 0.067 -0.029 -0.001 -0.011 -0.320 -1.077 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 12.10786 12.10786 12.10786
Ewald 3094.72158 1714.25739 2409.42379 -188.97530 -223.07871 -192.42118
Hartree 4461.80748 3157.06590 3729.87391 -134.48796 -145.83173 -197.71073
E(xc) -386.05361 -386.19141 -385.59708 -0.19089 -0.23092 -0.09713
Local -8625.16211 -5961.61451 -7210.07199 321.13087 362.81782 388.12965
n-local -116.35431 -116.17819 -112.61878 0.11879 -0.63599 6.67656
augment 192.80187 194.45508 192.95261 -0.19747 -0.11081 -0.45098
Kinetic 1362.69753 1381.28627 1358.55054 2.08665 6.94667 -6.12421
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4336972 -4.8116052 -5.3791470 -0.5153024 -0.1236736 -1.9980163
in kB -1.6300420 -2.2841614 -2.5535844 -0.2446240 -0.0587102 -0.9484967
external PRESSURE = -2.1559293 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
-----------------------------------------------------------------------------------------------
-.309E+01 -.306E+02 -.686E+02 0.400E+01 0.298E+02 0.656E+02 -.939E+00 0.840E+00 0.294E+01 0.667E-02 0.185E-02 0.208E-02
-.207E+02 -.249E+03 0.526E+02 0.131E+02 0.246E+03 -.409E+02 0.761E+01 0.313E+01 -.117E+02 0.431E-03 0.142E-02 -.110E-03
-.386E+02 0.723E+02 -.236E+03 0.314E+02 -.904E+02 0.233E+03 0.721E+01 0.180E+02 0.302E+01 0.227E-02 0.559E-03 0.175E-02
-.250E+03 0.145E+03 0.669E+02 0.263E+03 -.132E+03 -.579E+02 -.135E+02 -.129E+02 -.908E+01 0.249E-03 0.519E-03 0.871E-03
0.140E+03 0.346E+02 0.159E+01 -.121E+03 -.388E+02 -.189E+02 -.189E+02 0.429E+01 0.174E+02 -.232E-02 -.209E-03 0.105E-02
-.207E+03 -.206E+03 0.242E+02 0.209E+03 0.207E+03 -.242E+02 -.289E+01 -.167E+01 0.147E-01 0.123E-02 0.117E-02 0.386E-03
0.909E+02 -.180E+03 0.216E+03 -.933E+02 0.181E+03 -.219E+03 0.247E+01 -.776E+00 0.297E+01 0.317E-03 0.145E-02 -.673E-03
-.247E+03 0.398E+01 -.158E+03 0.250E+03 -.387E+01 0.158E+03 -.327E+01 -.120E+00 -.587E+00 -.905E-03 0.901E-04 -.232E-04
0.601E+02 -.977E+02 -.256E+03 -.615E+02 0.995E+02 0.258E+03 0.140E+01 -.181E+01 -.241E+01 0.150E-02 -.155E-03 -.474E-03
-.101E+03 0.970E+02 0.267E+03 0.101E+03 -.977E+02 -.271E+03 0.574E+00 0.670E+00 0.339E+01 0.148E-02 0.124E-03 -.113E-02
-.676E+02 0.285E+03 -.443E+02 0.671E+02 -.288E+03 0.455E+02 0.582E+00 0.306E+01 -.120E+01 0.167E-02 -.324E-03 0.444E-03
0.194E+03 -.162E+03 -.184E+02 -.195E+03 0.165E+03 0.185E+02 0.128E+01 -.257E+01 -.849E-01 -.218E-02 0.234E-02 0.681E-03
0.138E+03 0.155E+03 -.150E+03 -.138E+03 -.157E+03 0.152E+03 0.263E+00 0.214E+01 -.195E+01 -.191E-02 -.839E-03 0.240E-02
-.218E+02 -.951E+02 0.289E+01 0.213E+02 0.100E+03 -.291E+01 0.492E+00 -.539E+01 0.304E-01 0.182E-03 0.586E-03 0.389E-04
-.679E+02 -.315E+02 -.466E+02 0.705E+02 0.301E+02 0.514E+02 -.256E+01 0.135E+01 -.477E+01 0.388E-03 0.162E-03 0.302E-03
-.746E+02 -.191E+02 0.575E+02 0.779E+02 0.178E+02 -.615E+02 -.330E+01 0.127E+01 0.398E+01 0.507E-03 0.155E-03 -.268E-03
0.240E+02 -.913E+02 0.284E+02 -.249E+02 0.966E+02 -.283E+02 0.898E+00 -.532E+01 -.499E-01 0.284E-04 0.449E-03 -.127E-03
0.737E+02 -.153E+02 0.481E+02 -.788E+02 0.126E+02 -.482E+02 0.502E+01 0.273E+01 0.170E+00 0.280E-04 0.423E-03 -.289E-03
-.192E+02 -.168E+02 0.934E+02 0.216E+02 0.157E+02 -.980E+02 -.243E+01 0.112E+01 0.458E+01 0.164E-03 0.259E-03 -.362E-03
0.958E+02 0.190E+02 -.218E+00 -.101E+03 -.188E+02 0.419E+01 0.518E+01 -.303E+00 -.389E+01 -.181E-03 0.192E-03 -.103E-03
0.224E+02 0.130E+02 0.179E+02 -.224E+02 -.130E+02 -.179E+02 -.202E-01 0.929E-02 0.246E-01 -.783E-03 -.329E-03 -.635E-03
-.850E+02 0.303E+02 0.724E+01 0.879E+02 -.329E+02 -.113E+02 -.293E+01 0.259E+01 0.407E+01 0.291E-04 0.532E-04 0.951E-04
-.634E+02 -.632E+02 -.361E+02 0.653E+02 0.681E+02 0.366E+02 -.187E+01 -.492E+01 -.509E+00 -.198E-04 0.275E-04 -.801E-04
-.493E+02 0.340E+02 -.801E+02 0.504E+02 -.365E+02 0.847E+02 -.119E+01 0.253E+01 -.462E+01 -.437E-05 -.261E-05 -.824E-04
-.485E+01 0.175E+02 -.958E+02 0.584E+01 -.198E+02 0.100E+03 -.103E+01 0.235E+01 -.476E+01 0.138E-03 -.143E-04 0.116E-03
0.637E+02 -.179E+02 -.472E+02 -.693E+02 0.178E+02 0.464E+02 0.556E+01 0.813E-01 0.687E+00 0.106E-03 0.203E-03 0.246E-03
-.112E+02 -.818E+02 -.496E+02 0.127E+02 0.868E+02 0.500E+02 -.152E+01 -.507E+01 -.483E+00 0.141E-03 0.208E-03 -.236E-04
-.286E+02 -.361E+02 0.787E+02 0.287E+02 0.412E+02 -.809E+02 -.754E-01 -.511E+01 0.214E+01 0.411E-03 0.297E-03 -.426E-03
-.678E+02 0.450E+02 0.593E+02 0.721E+02 -.476E+02 -.613E+02 -.434E+01 0.263E+01 0.198E+01 0.640E-03 -.238E-03 -.447E-03
0.372E+02 0.539E+02 0.723E+02 -.417E+02 -.563E+02 -.742E+02 0.450E+01 0.237E+01 0.190E+01 0.220E-03 -.195E-03 -.445E-03
0.415E+02 0.838E+02 0.187E+02 -.458E+02 -.864E+02 -.205E+02 0.430E+01 0.260E+01 0.183E+01 0.479E-03 -.243E-03 -.529E-04
-.122E+02 0.566E+02 -.705E+02 0.118E+02 -.563E+02 0.761E+02 0.447E+00 -.309E+00 -.558E+01 0.490E-03 -.626E-04 0.127E-03
-.640E+02 0.754E+02 0.805E+01 0.683E+02 -.785E+02 -.916E+01 -.430E+01 0.309E+01 0.110E+01 0.434E-03 -.280E-03 -.176E-05
0.142E+02 -.738E+02 0.258E+02 -.116E+02 0.778E+02 -.287E+02 -.271E+01 -.390E+01 0.288E+01 -.234E-03 0.594E-03 0.746E-04
0.832E+02 -.124E+02 0.278E+02 -.878E+02 0.118E+02 -.303E+02 0.459E+01 0.650E+00 0.249E+01 -.537E-03 0.209E-03 0.266E-04
0.440E+02 -.467E+02 -.635E+02 -.452E+02 0.485E+02 0.684E+02 0.112E+01 -.184E+01 -.488E+01 -.345E-03 0.367E-03 0.324E-03
0.308E+02 -.319E+01 -.834E+02 -.313E+02 0.523E+01 0.882E+02 0.408E+00 -.209E+01 -.482E+01 -.300E-03 -.804E-04 0.296E-03
-.938E+01 0.760E+02 -.288E+02 0.132E+02 -.800E+02 0.289E+02 -.385E+01 0.406E+01 -.111E+00 -.421E-03 0.298E-04 0.469E-03
0.753E+02 0.498E+02 -.802E+01 -.799E+02 -.521E+02 0.706E+01 0.459E+01 0.234E+01 0.964E+00 -.303E-03 0.999E-05 0.297E-03
0.304E+03 0.163E+03 0.338E+03 -.298E+03 -.173E+03 -.370E+03 -.568E+01 0.918E+01 0.321E+02 0.191E-02 0.263E-02 -.874E-03
-----------------------------------------------------------------------------------------------
0.188E+02 -.191E+02 -.292E+02 -.171E-12 -.114E-12 -.341E-12 -.188E+02 0.190E+02 0.292E+02 0.117E-01 0.134E-01 0.545E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.01854 7.29942 7.24748 -0.022915 -0.032898 -0.033457
8.35372 9.16593 6.42677 0.022227 -0.011767 -0.018731
8.55123 7.21532 9.25366 -0.023317 -0.014747 -0.028734
9.32900 5.84454 6.51034 0.054788 -0.003039 -0.015674
4.88558 7.09961 8.14801 0.011986 0.061616 0.064212
9.64332 9.80883 6.54883 0.021354 0.024595 -0.013864
7.58932 9.57164 5.26268 0.038285 0.024202 -0.018506
9.99601 7.28192 9.48428 -0.013437 -0.007790 -0.020963
7.85090 7.94875 10.29998 -0.020358 0.005353 -0.042375
9.28905 5.80898 5.05516 0.037643 -0.018644 -0.025022
9.16530 4.52302 7.10100 0.035306 0.001472 -0.019543
4.12819 8.30410 8.14483 -0.042668 0.012909 0.063184
4.55778 6.13285 9.13636 -0.076563 0.007626 0.082668
9.53579 10.91062 6.53880 -0.005900 0.004097 0.011624
10.13478 9.52670 7.49090 0.016861 0.008258 0.002888
10.32779 9.54217 5.71475 0.030789 0.037830 0.007173
7.41591 10.66508 5.27965 0.006178 -0.004414 0.017286
6.62097 9.05418 5.24179 0.017626 -0.011689 -0.006680
8.11099 9.33869 4.30967 0.012394 0.030867 -0.009058
5.69235 6.79433 6.77204 0.035985 -0.076932 0.076105
2.79641 5.61720 5.36355 0.011419 0.018253 0.036903
10.55630 6.77971 8.68255 -0.025675 -0.015774 -0.029300
10.37946 8.32146 9.58402 -0.020116 -0.025823 -0.027739
10.23293 6.76726 10.43600 -0.012272 -0.020457 -0.025386
8.06942 7.46644 11.27334 -0.040149 0.011310 -0.027480
6.76340 7.92992 10.15177 -0.034268 -0.017320 -0.062301
8.17397 9.00846 10.39318 -0.045490 -0.007810 -0.056764
9.30397 6.83276 4.65025 0.070048 -0.024897 -0.035750
10.16881 5.26962 4.66101 0.035201 -0.044046 -0.012020
8.37630 5.31134 4.66695 0.050121 0.003165 0.000835
8.27168 3.98593 6.71591 0.025116 0.032340 -0.005054
9.07702 4.59560 8.19529 0.039577 0.013116 -0.011118
10.04575 3.89377 6.86931 0.009903 -0.000774 -0.017044
4.66825 9.07801 7.57540 -0.064715 0.033459 0.022788
3.15143 8.16359 7.62793 -0.041587 -0.029608 0.056904
3.89801 8.67694 9.16380 -0.048414 0.039334 0.019018
4.46969 6.58409 10.14926 -0.051662 -0.045866 0.017727
5.31699 5.33579 9.15777 -0.038975 0.005872 0.012660
3.57578 5.64501 8.93457 -0.020708 0.050817 0.002202
6.48359 6.73213 6.13627 0.066381 -0.012197 0.068387
-----------------------------------------------------------------------------------
total drift: -0.022566 -0.021570 0.015802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.2869939761 eV
energy without entropy= -204.1790687982 energy(sigma->0) = -204.25101892
d Force = 0.1685530E-01[ 0.150E-01, 0.187E-01] d Energy = 0.1685276E-01 0.254E-05
d Force = 0.5173095E+01[ 0.522E+01, 0.513E+01] d Ewald = 0.5173258E+01-0.163E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.653E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.8325
eigenvalue spectrum of G is 66.3756 66.3756 18.6494 18.6494 7.7664 7.7664 1.3868 1.3868 0.6020 0.4223
0.4358 0.4358 0.8592 0.6878 0.6878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9316549E-02 (-0.8712654E+00)
number of electron 98.0000018 magnetization
augmentation part 10.3221642 magnetization
free energy = -0.204296306468E+03 energy without entropy= -0.204187968068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4922823E-01 (-0.3271746E-01)
number of electron 98.0000022 magnetization
augmentation part 10.2901216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1017
0.1017
free energy = -0.204345534700E+03 energy without entropy= -0.204281723439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4213639E-01 (-0.3661255E-01)
number of electron 98.0000018 magnetization
augmentation part 10.3392166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3177
0.5681 0.0673
free energy = -0.204303398315E+03 energy without entropy= -0.204202065957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1793793E-01 (-0.1434644E-01)
number of electron 98.0000018 magnetization
augmentation part 10.3044990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
1.0256 0.0644 0.0991
free energy = -0.204321336243E+03 energy without entropy= -0.204200460037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1448348E-01 (-0.8924669E-02)
number of electron 98.0000019 magnetization
augmentation part 10.3250991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
1.7056 0.9814 0.0638 0.0967
free energy = -0.204306852762E+03 energy without entropy= -0.204200948449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4352493E-02 (-0.5294422E-03)
number of electron 98.0000019 magnetization
augmentation part 10.3232966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.1407 1.0151 0.0638 0.0965 0.3290
free energy = -0.204311205255E+03 energy without entropy= -0.204199921999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4761684E-03 (-0.2755260E-03)
number of electron 98.0000019 magnetization
augmentation part 10.3231816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
2.2775 0.9411 0.8884 0.0638 0.0965 0.2919
free energy = -0.204310729086E+03 energy without entropy= -0.204204118035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1793950E-03 (-0.2992964E-04)
number of electron 98.0000019 magnetization
augmentation part 10.3232663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
2.3212 1.1227 1.1227 0.8895 0.0638 0.0965 0.2979
free energy = -0.204310908481E+03 energy without entropy= -0.204203598910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1698665E-05 (-0.7051496E-05)
number of electron 98.0000019 magnetization
augmentation part 10.3232663 magnetization
free energy = -0.204310910180E+03 energy without entropy= -0.204203163143E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8991 2 -72.8724 3 -72.7619 4 -72.7753 5 -73.0177
6 -58.8084 7 -58.5548 8 -58.6859 9 -58.6802 10 -58.5550
11 -58.6072 12 -58.8499 13 -58.8549 14 -41.4862 15 -41.7037
16 -41.4026 17 -41.3146 18 -41.2450 19 -41.2311 20 -41.8642
21 -39.6453 22 -41.5179 23 -41.2807 24 -41.3721 25 -41.3456
26 -41.5569 27 -41.2282 28 -41.4758 29 -41.3340 30 -41.1017
31 -41.2227 32 -41.4423 33 -41.3850 34 -41.5955 35 -41.7738
36 -41.7041 37 -41.7401 38 -41.5656 39 -41.7714 40 -78.7784
E-fermi : -4.4554 XC(G=0): -1.3660 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6983 2.00000
2 -25.5406 2.00000
3 -25.4368 2.00000
4 -25.3912 2.00000
5 -25.2368 2.00000
6 -22.4887 2.00000
7 -21.9827 2.00000
8 -21.7467 2.00000
9 -21.6309 2.00000
10 -21.4680 2.00000
11 -17.3318 2.00000
12 -17.0921 2.00000
13 -16.9844 2.00000
14 -16.9149 2.00000
15 -14.8915 2.00000
16 -14.4447 2.00000
17 -14.4069 2.00000
18 -14.3461 2.00000
19 -12.3379 2.00000
20 -11.2655 2.00000
21 -11.1135 2.00000
22 -10.9724 2.00000
23 -10.7886 2.00000
24 -10.7524 2.00000
25 -10.6165 2.00000
26 -10.5771 2.00000
27 -10.4660 2.00000
28 -10.4232 2.00000
29 -10.3763 2.00000
30 -10.2648 2.00000
31 -9.6655 2.00000
32 -9.2385 2.00000
33 -9.0937 2.00000
34 -9.0055 2.00000
35 -8.9617 2.00000
36 -8.8560 2.00000
37 -8.7179 2.00000
38 -8.5121 2.00000
39 -8.4483 2.00000
40 -8.3611 2.00000
41 -7.5119 2.00000
42 -7.1954 2.00000
43 -7.1357 2.00000
44 -5.8444 2.00000
45 -5.5859 2.00000
46 -4.8223 2.02628
47 -4.6415 2.03261
48 -4.5466 1.68969
49 -4.4838 1.23730
50 -4.4571 1.01412
51 -1.5708 -0.00000
52 -0.4200 -0.00000
53 -0.0517 -0.00000
54 0.0826 -0.00000
55 0.1529 -0.00000
56 0.2987 -0.00000
57 0.3732 -0.00000
58 0.5330 -0.00000
59 0.6689 -0.00000
60 0.7136 -0.00000
61 0.7382 -0.00000
62 0.9357 0.00000
63 0.9541 0.00000
64 0.9844 0.00000
65 1.0565 0.00000
66 1.0763 0.00000
67 1.1965 0.00000
68 1.2628 0.00000
69 1.3134 0.00000
70 1.3422 0.00000
71 1.4230 0.00000
72 1.4747 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
-25.001 0.046 0.005 0.016 -0.002 7.547 -0.022 -0.002
0.046 -24.946 0.003 0.005 -0.005 -0.022 7.521 -0.001
0.005 0.003 -24.956 0.038 0.029 -0.002 -0.001 7.526
0.016 0.005 0.038 -24.996 0.058 -0.007 -0.002 -0.018
-0.002 -0.005 0.029 0.058 -25.000 0.001 0.003 -0.014
7.547 -0.022 -0.002 -0.007 0.001 2.426 0.009 0.000
-0.022 7.521 -0.001 -0.002 0.003 0.009 2.436 0.001
-0.002 -0.001 7.526 -0.018 -0.014 0.000 0.001 2.434
-0.007 -0.002 -0.018 7.545 -0.028 0.002 0.000 0.006
0.001 0.003 -0.014 -0.028 7.547 -0.000 -0.001 0.005
0.000 0.001 0.002 0.003 -0.001 0.000 -0.002 -0.003
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0.002 -0.000 0.002 0.009 -0.004 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
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-0.001 2.002 0.000 -0.000 0.001 -0.003 0.015 -0.000 0.001 0.006 0.001 0.001 -0.157 -0.010 -0.012 0.096
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0.001 -0.000 0.000 2.003 0.000 0.006 0.001 0.005 0.017 0.006 0.002 0.009 -0.010 0.035 -0.143 0.007
0.000 0.001 0.000 0.000 2.003 0.001 0.006 0.002 0.006 0.015 -0.001 -0.003 -0.080 0.007 -0.064 0.049
0.015 -0.003 0.001 0.006 0.001 0.095 -0.018 0.015 0.034 -0.000 0.003 -0.000 0.207 -0.029 -0.294 -0.064
-0.003 0.015 -0.000 0.001 0.006 -0.018 0.097 -0.006 0.016 0.034 0.011 -0.003 -0.345 -0.016 -0.051 0.111
0.001 -0.000 0.017 0.005 0.002 0.015 -0.006 0.114 0.039 0.019 0.032 0.002 -0.016 0.415 -0.001 0.009
0.006 0.001 0.005 0.017 0.006 0.034 0.016 0.039 0.089 0.046 0.060 0.007 -0.028 0.081 -0.344 0.015
0.001 0.006 0.002 0.006 0.015 -0.000 0.034 0.019 0.046 0.098 -0.013 -0.002 -0.262 0.037 -0.218 0.089
0.000 0.001 0.001 0.002 -0.001 0.003 0.011 0.032 0.060 -0.013 1.686 0.096 -0.016 -0.104 0.075 0.009
0.000 0.001 0.003 0.009 -0.003 -0.000 -0.003 0.002 0.007 -0.002 0.096 0.013 -0.003 -0.025 0.007 0.003
0.091 -0.157 0.009 -0.010 -0.080 0.207 -0.345 -0.016 -0.028 -0.262 -0.016 -0.003 3.856 0.021 0.009 -1.210
-0.012 -0.010 0.114 0.035 0.007 -0.029 -0.016 0.415 0.081 0.037 -0.104 -0.025 0.021 4.127 0.742 -0.004
-0.107 -0.012 0.006 -0.143 -0.064 -0.294 -0.051 -0.001 -0.344 -0.218 0.075 0.007 0.009 0.742 3.392 -0.007
-0.053 0.096 -0.005 0.007 0.049 -0.064 0.111 0.009 0.015 0.089 0.009 0.003 -1.210 -0.004 -0.007 0.404
0.007 0.008 -0.067 -0.020 -0.004 0.013 0.017 -0.129 -0.015 -0.007 0.062 0.011 -0.004 -1.335 -0.302 0.004
0.067 0.007 -0.003 0.090 0.039 0.092 0.016 0.000 0.104 0.065 -0.032 -0.002 -0.007 -0.302 -1.062 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3096.97740 1713.12140 2398.01008 -190.83239 -220.85597 -203.45656
Hartree 4465.78227 3154.57205 3718.61346 -136.60245 -143.71947 -206.81465
E(xc) -386.04629 -386.17533 -385.58420 -0.18940 -0.22894 -0.10287
Local -8631.75238 -5957.79107 -7187.26002 325.24373 358.51678 408.27185
n-local -116.46158 -116.12950 -112.51359 0.09109 -0.67360 6.47905
augment 192.84261 194.42597 192.89701 -0.19637 -0.09449 -0.41225
Kinetic 1362.91797 1381.01526 1358.42378 1.93533 6.88845 -5.91719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6321298 -4.8533457 -5.3056108 -0.5504641 -0.1672374 -1.9526247
in kB -1.7242418 -2.3039765 -2.5186754 -0.2613159 -0.0793908 -0.9269485
external PRESSURE = -2.1822979 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
-----------------------------------------------------------------------------------------------
-.261E+01 -.315E+02 -.604E+02 0.333E+01 0.304E+02 0.576E+02 -.919E+00 0.861E+00 0.262E+01 0.155E-01 0.112E+00 0.422E-01
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0.755E+02 0.496E+02 -.742E+01 -.802E+02 -.519E+02 0.640E+01 0.462E+01 0.232E+01 0.103E+01 -.236E-02 -.103E-02 0.137E-02
0.303E+03 0.164E+03 0.333E+03 -.298E+03 -.173E+03 -.365E+03 -.534E+01 0.892E+01 0.321E+02 -.695E-02 0.594E-02 0.105E-02
-----------------------------------------------------------------------------------------------
0.187E+02 -.190E+02 -.288E+02 -.455E-12 0.256E-12 0.568E-13 -.187E+02 0.188E+02 0.288E+02 -.171E-02 0.159E+00 0.705E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.03103 7.29913 7.24522 -0.182427 -0.097604 -0.205967
8.36106 9.16585 6.42233 0.032084 -0.018605 -0.013802
8.54697 7.21081 9.24957 -0.009898 -0.008200 0.000998
9.34418 5.84551 6.50653 0.049904 -0.002815 -0.018845
4.88285 7.10746 8.15879 -0.008010 0.024533 0.112682
9.64863 9.81307 6.54808 0.009515 -0.002043 0.013864
7.59458 9.57377 5.26061 -0.012649 -0.011191 0.002490
9.99173 7.27776 9.47895 -0.003348 -0.014073 -0.006844
7.84324 7.94827 10.29080 -0.044458 -0.012976 -0.030407
9.30092 5.80532 5.05107 0.063423 -0.028666 -0.019273
9.17400 4.52460 7.09804 0.012058 0.011058 -0.004543
4.11815 8.30715 8.15326 -0.004063 0.024076 0.032219
4.54781 6.13547 9.14178 -0.021036 0.039906 0.018128
9.53525 10.91357 6.54198 0.000461 0.024531 0.007069
10.13915 9.52977 7.49080 0.011194 0.013680 -0.005883
10.33632 9.55089 5.71597 0.033325 0.038829 -0.007496
7.41690 10.66588 5.28266 0.006108 0.012871 0.015723
6.62635 9.05338 5.24011 0.048200 0.000815 -0.007928
8.11472 9.34626 4.30652 0.024570 0.025139 -0.028489
5.69306 6.77539 6.79418 0.082243 -0.012504 0.033809
2.81155 5.63273 5.39521 0.011568 0.018423 0.038053
10.54801 6.77583 8.67414 -0.011108 -0.017178 -0.019866
10.37497 8.31746 9.57579 -0.013699 -0.026949 -0.013834
10.23131 6.76139 10.42913 -0.009890 -0.010118 -0.025424
8.05822 7.46931 11.26704 -0.037202 0.021325 -0.038667
6.75578 7.92633 10.13845 -0.019113 -0.016520 -0.059613
8.16276 9.00889 10.38009 -0.035440 0.000000 -0.051629
9.32075 6.82705 4.64216 0.064614 -0.015084 -0.036717
10.17690 5.25921 4.65559 0.020308 -0.030915 0.005332
8.38559 5.30982 4.66847 0.029351 0.000408 -0.012792
8.27651 3.99410 6.71328 0.023578 0.025282 -0.000792
9.08673 4.59757 8.19265 0.038690 0.013351 -0.019590
10.04955 3.88949 6.86619 0.023133 -0.000249 -0.023412
4.65195 9.08277 7.57928 -0.072676 0.018796 0.035115
3.14261 8.15581 7.63904 -0.067624 -0.022458 0.047540
3.88691 8.68254 9.17100 -0.047601 0.033304 0.022542
4.45766 6.57984 10.15616 -0.056933 -0.032782 0.042657
5.30546 5.33731 9.15821 -0.037858 -0.003458 0.027686
3.56730 5.65436 8.92894 -0.071768 0.019579 0.009035
6.47826 6.72057 6.14704 0.182472 0.018481 0.186870
-----------------------------------------------------------------------------------
total drift: 0.005164 -0.013368 0.002891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.3109101801 eV
energy without entropy= -204.2031631433 energy(sigma->0) = -204.27499450
d Force = 0.2403279E-01[ 0.211E-01, 0.270E-01] d Energy = 0.2391620E-01 0.117E-03
d Force = 0.1029374E+02[ 0.104E+02, 0.102E+02] d Ewald = 0.1029391E+02-0.168E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.127E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.8762
eigenvalue spectrum of G is 66.3283 66.3283 22.9421 22.9421 3.6456 3.6456 1.6446 1.6446 0.4122 0.4122
0.6091 0.6091 0.7650 0.6704 0.5443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9039252E-02 (-0.6242252E+00)
number of electron 98.0000011 magnetization
augmentation part 10.3241165 magnetization
free energy = -0.204319947733E+03 energy without entropy= -0.204209632242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5828558E-01 (-0.3058059E-01)
number of electron 98.0000013 magnetization
augmentation part 10.2874827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0935
0.0935
free energy = -0.204378233318E+03 energy without entropy= -0.204329332325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5824945E-01 (-0.3742434E-01)
number of electron 98.0000011 magnetization
augmentation part 10.3391209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2180
0.3679 0.0681
free energy = -0.204319983865E+03 energy without entropy= -0.204221442960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1445342E-01 (-0.7971475E-02)
number of electron 98.0000011 magnetization
augmentation part 10.3098755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3847
0.9882 0.0644 0.1015
free energy = -0.204334437288E+03 energy without entropy= -0.204215439832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5614178E-02 (-0.3717577E-02)
number of electron 98.0000011 magnetization
augmentation part 10.3244133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
1.1933 0.8124 0.1008 0.0640
free energy = -0.204328823110E+03 energy without entropy= -0.204219975589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2283307E-02 (-0.1687688E-02)
number of electron 98.0000011 magnetization
augmentation part 10.3228928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
2.0584 1.0055 0.0640 0.1006 0.2447
free energy = -0.204331106418E+03 energy without entropy= -0.204224272760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8391717E-03 (-0.8543377E-03)
number of electron 98.0000011 magnetization
augmentation part 10.3227055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
2.2537 0.9588 0.9588 0.0640 0.1006 0.2441
free energy = -0.204330267246E+03 energy without entropy= -0.204222281174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2661301E-03 (-0.4102936E-04)
number of electron 98.0000011 magnetization
augmentation part 10.3228059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
2.2790 1.0326 1.0326 0.5987 0.0640 0.1006 0.2442
free energy = -0.204330533376E+03 energy without entropy= -0.204221906157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1164118E-04 (-0.3401757E-05)
number of electron 98.0000011 magnetization
augmentation part 10.3228344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
2.2898 1.1766 1.1766 0.7162 0.0640 0.1006 0.2442 0.4564
free energy = -0.204330545017E+03 energy without entropy= -0.204222290392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2235713E-05 (-0.1512431E-05)
number of electron 98.0000011 magnetization
augmentation part 10.3228344 magnetization
free energy = -0.204330547253E+03 energy without entropy= -0.204222068255E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8884 2 -72.8793 3 -72.7592 4 -72.7708 5 -73.0164
6 -58.8129 7 -58.5653 8 -58.6821 9 -58.6754 10 -58.5539
11 -58.6029 12 -58.8493 13 -58.8517 14 -41.4887 15 -41.7095
16 -41.4033 17 -41.3171 18 -41.2695 19 -41.2341 20 -41.8453
21 -39.6428 22 -41.5194 23 -41.2798 24 -41.3653 25 -41.3432
26 -41.5529 27 -41.2199 28 -41.4753 29 -41.3371 30 -41.0996
31 -41.2218 32 -41.4396 33 -41.3779 34 -41.5969 35 -41.7472
36 -41.7095 37 -41.7420 38 -41.5540 39 -41.7558 40 -78.7880
E-fermi : -4.4546 XC(G=0): -1.3670 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7032 2.00000
2 -25.5299 2.00000
3 -25.4312 2.00000
4 -25.3807 2.00000
5 -25.2295 2.00000
6 -22.4846 2.00000
7 -21.9861 2.00000
8 -21.7454 2.00000
9 -21.6344 2.00000
10 -21.4668 2.00000
11 -17.3227 2.00000
12 -17.1005 2.00000
13 -16.9848 2.00000
14 -16.9131 2.00000
15 -14.8871 2.00000
16 -14.4430 2.00000
17 -14.4054 2.00000
18 -14.3454 2.00000
19 -12.3394 2.00000
20 -11.2669 2.00000
21 -11.1189 2.00000
22 -10.9679 2.00000
23 -10.7879 2.00000
24 -10.7499 2.00000
25 -10.6187 2.00000
26 -10.5798 2.00000
27 -10.4661 2.00000
28 -10.4213 2.00000
29 -10.3745 2.00000
30 -10.2626 2.00000
31 -9.6734 2.00000
32 -9.2227 2.00000
33 -9.0888 2.00000
34 -9.0079 2.00000
35 -8.9646 2.00000
36 -8.8521 2.00000
37 -8.7151 2.00000
38 -8.5253 2.00000
39 -8.4497 2.00000
40 -8.3574 2.00000
41 -7.5079 2.00000
42 -7.1934 2.00000
43 -7.1362 2.00000
44 -5.8597 2.00000
45 -5.5940 2.00000
46 -4.8259 2.02471
47 -4.6413 2.03365
48 -4.5459 1.69043
49 -4.4809 1.22064
50 -4.4582 1.03057
51 -1.5307 -0.00000
52 -0.4182 -0.00000
53 -0.0466 -0.00000
54 0.0857 -0.00000
55 0.1514 -0.00000
56 0.3016 -0.00000
57 0.3717 -0.00000
58 0.5392 -0.00000
59 0.6740 -0.00000
60 0.7134 -0.00000
61 0.7356 -0.00000
62 0.9395 0.00000
63 0.9585 0.00000
64 0.9836 0.00000
65 1.0526 0.00000
66 1.0802 0.00000
67 1.1973 0.00000
68 1.2598 0.00000
69 1.3146 0.00000
70 1.3461 0.00000
71 1.4277 0.00000
72 1.4704 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
-24.992 0.045 0.004 0.016 -0.002 7.543 -0.022 -0.002
0.045 -24.938 0.003 0.005 -0.005 -0.022 7.517 -0.001
0.004 0.003 -24.947 0.037 0.027 -0.002 -0.001 7.521
0.016 0.005 0.037 -24.986 0.057 -0.007 -0.002 -0.017
-0.002 -0.005 0.027 0.057 -24.991 0.001 0.003 -0.013
7.543 -0.022 -0.002 -0.007 0.001 2.428 0.009 0.000
-0.022 7.517 -0.001 -0.002 0.003 0.009 2.438 0.001
-0.002 -0.001 7.521 -0.017 -0.013 0.000 0.001 2.436
-0.007 -0.002 -0.017 7.540 -0.027 0.002 0.000 0.006
0.001 0.003 -0.013 -0.027 7.542 -0.000 -0.001 0.005
0.000 0.001 0.002 0.003 -0.000 0.000 -0.002 -0.003
-0.000 -0.002 -0.005 -0.011 0.003 -0.000 0.004 0.005
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0.002 -0.000 0.002 0.009 -0.004 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
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-0.001 2.003 0.000 -0.000 0.001 -0.003 0.015 -0.000 0.002 0.006 0.002 0.001 -0.155 -0.011 -0.013 0.095
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0.001 -0.000 0.000 2.003 0.001 0.006 0.002 0.005 0.017 0.006 0.002 0.009 -0.011 0.033 -0.144 0.007
0.000 0.001 0.000 0.001 2.003 0.002 0.006 0.002 0.006 0.015 -0.001 -0.003 -0.081 0.006 -0.067 0.049
0.015 -0.003 0.001 0.006 0.002 0.096 -0.017 0.014 0.034 -0.000 0.004 0.000 0.201 -0.032 -0.301 -0.063
-0.003 0.015 -0.000 0.002 0.006 -0.017 0.097 -0.007 0.016 0.034 0.012 -0.003 -0.344 -0.018 -0.053 0.111
0.001 -0.000 0.018 0.005 0.002 0.014 -0.007 0.115 0.038 0.018 0.032 0.002 -0.014 0.421 0.003 0.009
0.006 0.002 0.005 0.017 0.006 0.034 0.016 0.038 0.089 0.046 0.061 0.007 -0.030 0.076 -0.349 0.016
0.002 0.006 0.002 0.006 0.015 -0.000 0.034 0.018 0.046 0.099 -0.011 -0.002 -0.264 0.034 -0.222 0.090
0.000 0.002 0.001 0.002 -0.001 0.004 0.012 0.032 0.061 -0.011 1.687 0.097 -0.021 -0.100 0.062 0.011
0.000 0.001 0.003 0.009 -0.003 0.000 -0.003 0.002 0.007 -0.002 0.097 0.013 -0.004 -0.025 0.004 0.003
0.087 -0.155 0.010 -0.011 -0.081 0.201 -0.344 -0.014 -0.030 -0.264 -0.021 -0.004 3.858 0.027 0.031 -1.211
-0.012 -0.011 0.118 0.033 0.006 -0.032 -0.018 0.421 0.076 0.034 -0.100 -0.025 0.027 4.154 0.755 -0.006
-0.110 -0.013 0.008 -0.144 -0.067 -0.301 -0.053 0.003 -0.349 -0.222 0.062 0.004 0.031 0.755 3.440 -0.016
-0.051 0.095 -0.006 0.007 0.049 -0.063 0.111 0.009 0.016 0.090 0.011 0.003 -1.211 -0.006 -0.016 0.405
0.007 0.009 -0.069 -0.019 -0.003 0.014 0.018 -0.132 -0.013 -0.006 0.060 0.011 -0.006 -1.345 -0.307 0.005
0.068 0.008 -0.004 0.090 0.040 0.094 0.017 -0.001 0.106 0.067 -0.026 -0.001 -0.016 -0.308 -1.080 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 12.10786 12.10786 12.10786
Ewald 3103.39563 1714.18316 2390.67602 -192.33835 -218.35623 -212.61506
Hartree 4470.79192 3155.60886 3712.53632 -138.89491 -141.85141 -215.64575
E(xc) -386.04176 -386.18005 -385.59457 -0.18543 -0.22667 -0.10185
Local -8643.34487 -5959.83059 -7173.95732 329.09508 354.17306 426.31186
n-local -116.24649 -116.11483 -112.38504 0.17280 -0.61351 6.47854
augment 192.82511 194.44359 192.88723 -0.20947 -0.10984 -0.43419
Kinetic 1362.93458 1380.84507 1358.52751 1.94070 6.83866 -5.71922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5780075 -4.9369172 -5.2019865 -0.4195798 -0.1459410 -1.7256856
in kB -1.6985489 -2.3436494 -2.4694829 -0.1991826 -0.0692810 -0.8192161
external PRESSURE = -2.1705604 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
-----------------------------------------------------------------------------------------------
-.511E+01 -.330E+02 -.562E+02 0.574E+01 0.320E+02 0.535E+02 -.749E+00 0.937E+00 0.252E+01 0.105E-01 -.263E-01 0.292E-01
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0.244E+02 -.911E+02 0.278E+02 -.253E+02 0.964E+02 -.277E+02 0.927E+00 -.531E+01 -.942E-01 -.552E-03 0.161E-02 -.996E-03
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0.830E+02 -.114E+02 0.276E+02 -.875E+02 0.106E+02 -.300E+02 0.457E+01 0.745E+00 0.245E+01 -.121E-02 0.645E-03 0.172E-03
0.440E+02 -.468E+02 -.632E+02 -.452E+02 0.487E+02 0.681E+02 0.114E+01 -.186E+01 -.488E+01 -.684E-03 0.498E-03 0.680E-03
0.310E+02 -.258E+01 -.835E+02 -.315E+02 0.459E+01 0.884E+02 0.436E+00 -.204E+01 -.487E+01 -.511E-03 0.184E-03 0.103E-02
-.917E+01 0.761E+02 -.284E+02 0.130E+02 -.802E+02 0.285E+02 -.383E+01 0.409E+01 -.833E-01 0.472E-03 -.718E-03 0.779E-03
0.756E+02 0.493E+02 -.700E+01 -.802E+02 -.516E+02 0.596E+01 0.461E+01 0.229E+01 0.105E+01 -.101E-02 -.410E-03 0.745E-03
0.306E+03 0.166E+03 0.332E+03 -.301E+03 -.175E+03 -.364E+03 -.491E+01 0.918E+01 0.321E+02 0.108E-01 -.978E-02 0.604E-02
-----------------------------------------------------------------------------------------------
0.184E+02 -.190E+02 -.285E+02 -.625E-12 -.284E-13 0.568E-13 -.185E+02 0.190E+02 0.284E+02 0.468E-01 -.494E-01 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.03736 7.29665 7.24132 -0.113702 -0.060734 -0.184421
8.36641 9.16478 6.41809 0.013746 -0.042787 -0.001065
8.54225 7.20762 9.24556 -0.006313 -0.013034 -0.002496
9.35625 5.84571 6.50359 0.040454 0.004217 -0.024426
4.88606 7.11412 8.17231 -0.005338 0.095348 0.057494
9.65157 9.81508 6.54816 0.015190 0.008149 -0.006868
7.59727 9.57503 5.25894 0.045157 0.025177 -0.008697
9.98675 7.27440 9.47321 -0.000332 -0.010187 0.031596
7.83623 7.94726 10.28338 -0.009186 0.010065 -0.023494
9.31074 5.80218 5.04800 0.034957 -0.021331 -0.017366
9.18012 4.52596 7.09589 0.033964 -0.006181 0.001445
4.11342 8.30996 8.16113 -0.068216 -0.033365 -0.006259
4.54220 6.13913 9.14655 -0.049123 -0.028157 0.040536
9.53442 10.91544 6.54461 0.004415 0.018540 0.006804
10.14114 9.53118 7.49099 0.010757 0.011334 -0.001139
10.34271 9.55734 5.71692 0.023319 0.041576 -0.000028
7.41790 10.66747 5.28492 0.005957 -0.006437 0.016071
6.63077 9.05420 5.23775 0.012350 -0.021685 -0.006658
8.11737 9.35277 4.30282 0.013205 0.025556 -0.012092
5.69948 6.77024 6.81178 0.135561 0.002307 -0.014960
2.81459 5.63646 5.40301 0.008922 0.017923 0.036935
10.54079 6.77288 8.66691 -0.001437 -0.021694 -0.020709
10.36962 8.31427 9.56864 -0.007498 -0.026673 -0.005904
10.22796 6.75730 10.42288 -0.005991 -0.001460 -0.030907
8.05058 7.47135 11.26106 -0.036760 0.021111 -0.034171
6.74951 7.92402 10.12917 -0.030604 -0.019161 -0.063084
8.15484 9.00900 10.36961 -0.039282 -0.015342 -0.048464
9.33312 6.82265 4.63607 0.065217 -0.014158 -0.034598
10.18281 5.25148 4.65141 0.032162 -0.035719 0.007099
8.39227 5.30853 4.66946 0.036902 0.005236 -0.015652
8.28023 4.00012 6.71150 0.014064 0.017196 -0.002912
9.09390 4.59914 8.19056 0.037174 0.014724 -0.018715
10.05272 3.88588 6.86393 0.011878 0.010562 -0.021689
4.63895 9.08809 7.58453 -0.052097 0.020339 0.025037
3.13508 8.14848 7.64940 -0.000890 -0.014861 0.075450
3.87933 8.68657 9.17742 -0.045648 0.035866 0.033769
4.44851 6.57711 10.16323 -0.059075 -0.024907 0.049841
5.29663 5.33742 9.16340 -0.046155 0.004469 0.026282
3.55920 5.66300 8.92701 -0.042230 0.032545 0.012756
6.48458 6.71144 6.15999 0.024525 -0.004366 0.185660
-----------------------------------------------------------------------------------
total drift: 0.006848 -0.010270 -0.001070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.3305472530 eV
energy without entropy= -204.2220682552 energy(sigma->0) = -204.29438759
d Force = 0.1957635E-01[ 0.179E-01, 0.212E-01] d Energy = 0.1963707E-01-0.607E-04
d Force =-0.1458764E+00[-0.852E-01,-0.207E+00] d Ewald =-0.1459514E+00 0.751E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.971E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.0358
eigenvalue spectrum of G is 62.5708 62.5708 19.3019 19.3019 4.5528 4.5528 1.4866 1.2101 1.2101 0.5331
0.5331 0.8760 0.5724 0.5724 0.6916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8677867E-02 (-0.8435142E+00)
number of electron 97.9999979 magnetization
augmentation part 10.3244318 magnetization
free energy = -0.204339222884E+03 energy without entropy= -0.204227262923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7320099E-01 (-0.3959335E-01)
number of electron 97.9999978 magnetization
augmentation part 10.2782054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0942
0.0942
free energy = -0.204412423872E+03 energy without entropy= -0.204370312058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7140040E-01 (-0.4222550E-01)
number of electron 97.9999979 magnetization
augmentation part 10.3382608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3148
0.5610 0.0687
free energy = -0.204341023471E+03 energy without entropy= -0.204241320792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2168952E-01 (-0.1148249E-01)
number of electron 97.9999979 magnetization
augmentation part 10.3065265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3741
0.9532 0.0665 0.1025
free energy = -0.204362712989E+03 energy without entropy= -0.204238569829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1242909E-01 (-0.9275145E-02)
number of electron 97.9999979 magnetization
augmentation part 10.3270096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4465
1.1884 0.4336 0.0659 0.0980
free energy = -0.204350283897E+03 energy without entropy= -0.204240012693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2452356E-02 (-0.2094453E-02)
number of electron 97.9999979 magnetization
augmentation part 10.3239674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.0337 0.9795 0.2669 0.0659 0.0979
free energy = -0.204352736253E+03 energy without entropy= -0.204245040388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3856434E-03 (-0.8916318E-03)
number of electron 97.9999979 magnetization
augmentation part 10.3240779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
2.1868 1.0113 0.0659 0.0979 0.3922 0.2524
free energy = -0.204353121896E+03 energy without entropy= -0.204245533807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2328647E-03 (-0.1667250E-03)
number of electron 97.9999979 magnetization
augmentation part 10.3235946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.2980 1.0014 1.0014 0.0659 0.0979 0.2517 0.3364
free energy = -0.204352889031E+03 energy without entropy= -0.204243523378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7851014E-04 (-0.1285827E-04)
number of electron 97.9999979 magnetization
augmentation part 10.3234999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
2.3574 1.2808 1.2808 0.8406 0.0659 0.0979 0.2525 0.3387
free energy = -0.204352967542E+03 energy without entropy= -0.204243688863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1072749E-04 (-0.1958539E-05)
number of electron 97.9999979 magnetization
augmentation part 10.3234275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
2.5349 1.8577 1.1140 0.9195 0.9195 0.0659 0.0979 0.3392 0.2524
free energy = -0.204352978269E+03 energy without entropy= -0.204243713108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8740650E-05 (-0.5680992E-06)
number of electron 97.9999979 magnetization
augmentation part 10.3234275 magnetization
free energy = -0.204352987010E+03 energy without entropy= -0.204243654244E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8843 2 -72.8826 3 -72.7553 4 -72.7615 5 -73.0169
6 -58.8146 7 -58.5733 8 -58.6741 9 -58.6670 10 -58.5555
11 -58.5963 12 -58.8473 13 -58.8468 14 -41.4850 15 -41.7094
16 -41.4026 17 -41.3245 18 -41.2723 19 -41.2435 20 -41.9018
21 -39.6406 22 -41.4947 23 -41.2897 24 -41.3735 25 -41.3402
26 -41.5277 27 -41.2318 28 -41.4747 29 -41.3374 30 -41.1034
31 -41.2131 32 -41.4421 33 -41.3734 34 -41.5888 35 -41.7619
36 -41.6944 37 -41.7488 38 -41.5520 39 -41.7484 40 -78.8124
E-fermi : -4.4544 XC(G=0): -1.3672 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7125 2.00000
2 -25.5254 2.00000
3 -25.4291 2.00000
4 -25.3748 2.00000
5 -25.2282 2.00000
6 -22.5062 2.00000
7 -21.9906 2.00000
8 -21.7472 2.00000
9 -21.6318 2.00000
10 -21.4682 2.00000
11 -17.3213 2.00000
12 -17.1021 2.00000
13 -16.9825 2.00000
14 -16.9081 2.00000
15 -14.8821 2.00000
16 -14.4404 2.00000
17 -14.4035 2.00000
18 -14.3451 2.00000
19 -12.3401 2.00000
20 -11.2638 2.00000
21 -11.1166 2.00000
22 -10.9622 2.00000
23 -10.7884 2.00000
24 -10.7535 2.00000
25 -10.6210 2.00000
26 -10.5817 2.00000
27 -10.4630 2.00000
28 -10.4219 2.00000
29 -10.3725 2.00000
30 -10.2553 2.00000
31 -9.6993 2.00000
32 -9.2199 2.00000
33 -9.0839 2.00000
34 -9.0124 2.00000
35 -8.9702 2.00000
36 -8.8525 2.00000
37 -8.7133 2.00000
38 -8.5239 2.00000
39 -8.4361 2.00000
40 -8.3513 2.00000
41 -7.5017 2.00000
42 -7.2009 2.00000
43 -7.1352 2.00000
44 -5.8903 2.00000
45 -5.5989 2.00000
46 -4.8319 2.02261
47 -4.6385 2.02960
48 -4.5472 1.69896
49 -4.4802 1.21641
50 -4.4583 1.03242
51 -1.5088 -0.00000
52 -0.4155 -0.00000
53 -0.0386 -0.00000
54 0.0893 -0.00000
55 0.1548 -0.00000
56 0.3044 -0.00000
57 0.3703 -0.00000
58 0.5463 -0.00000
59 0.6768 -0.00000
60 0.7174 -0.00000
61 0.7389 -0.00000
62 0.9442 0.00000
63 0.9587 0.00000
64 0.9840 0.00000
65 1.0475 0.00000
66 1.0818 0.00000
67 1.2007 0.00000
68 1.2570 0.00000
69 1.3155 0.00000
70 1.3522 0.00000
71 1.4304 0.00000
72 1.4726 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
-24.986 0.044 0.003 0.016 -0.002 7.540 -0.021 -0.001
0.044 -24.937 0.003 0.006 -0.005 -0.021 7.516 -0.001
0.003 0.003 -24.946 0.036 0.026 -0.001 -0.001 7.521
0.016 0.006 0.036 -24.983 0.056 -0.007 -0.003 -0.017
-0.002 -0.005 0.026 0.056 -24.985 0.001 0.003 -0.012
7.540 -0.021 -0.001 -0.007 0.001 2.430 0.009 -0.000
-0.021 7.516 -0.001 -0.003 0.003 0.009 2.439 0.001
-0.001 -0.001 7.521 -0.017 -0.012 -0.000 0.001 2.437
-0.007 -0.003 -0.017 7.539 -0.026 0.002 0.001 0.006
0.001 0.003 -0.012 -0.026 7.539 -0.000 -0.001 0.005
0.000 0.001 0.002 0.003 -0.000 0.000 -0.002 -0.003
-0.000 -0.002 -0.004 -0.010 0.003 -0.000 0.004 0.005
-0.002 0.006 -0.001 -0.000 -0.003 0.000 0.001 -0.000
-0.000 0.002 0.008 -0.002 0.000 0.000 -0.001 -0.006
0.002 -0.000 0.001 0.006 -0.002 0.002 0.000 -0.001
-0.002 0.008 -0.002 -0.000 -0.005 -0.000 0.002 -0.000
-0.000 0.004 0.013 -0.002 0.000 0.000 -0.001 -0.009
0.002 -0.000 0.002 0.008 -0.004 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.000 0.016 -0.003 0.001 0.006 0.002 0.001 0.000 0.087 -0.013 -0.114 -0.051
-0.001 2.003 0.000 -0.000 0.001 -0.003 0.015 -0.000 0.002 0.006 0.002 0.001 -0.153 -0.011 -0.013 0.094
-0.000 0.000 2.003 0.000 0.000 0.001 -0.000 0.018 0.004 0.002 0.001 0.003 0.011 0.121 0.008 -0.006
0.001 -0.000 0.000 2.003 0.001 0.006 0.002 0.004 0.017 0.006 0.002 0.009 -0.012 0.032 -0.144 0.007
0.000 0.001 0.000 0.001 2.003 0.002 0.006 0.002 0.006 0.015 -0.000 -0.003 -0.081 0.005 -0.069 0.050
0.016 -0.003 0.001 0.006 0.002 0.098 -0.018 0.013 0.035 -0.000 0.005 0.000 0.198 -0.033 -0.309 -0.062
-0.003 0.015 -0.000 0.002 0.006 -0.018 0.096 -0.007 0.016 0.034 0.012 -0.003 -0.344 -0.018 -0.054 0.111
0.001 -0.000 0.018 0.004 0.002 0.013 -0.007 0.116 0.037 0.017 0.029 0.002 -0.013 0.423 0.007 0.008
0.006 0.002 0.004 0.017 0.006 0.035 0.016 0.037 0.089 0.046 0.059 0.008 -0.031 0.072 -0.354 0.016
0.002 0.006 0.002 0.006 0.015 -0.000 0.034 0.017 0.046 0.100 -0.010 -0.002 -0.269 0.030 -0.228 0.091
0.001 0.002 0.001 0.002 -0.000 0.005 0.012 0.029 0.059 -0.010 1.688 0.097 -0.025 -0.103 0.054 0.013
0.000 0.001 0.003 0.009 -0.003 0.000 -0.003 0.002 0.008 -0.002 0.097 0.013 -0.005 -0.025 0.002 0.003
0.087 -0.153 0.011 -0.012 -0.081 0.198 -0.344 -0.013 -0.031 -0.269 -0.025 -0.005 3.870 0.031 0.046 -1.216
-0.013 -0.011 0.121 0.032 0.005 -0.033 -0.018 0.423 0.072 0.030 -0.103 -0.025 0.031 4.123 0.746 -0.008
-0.114 -0.013 0.008 -0.144 -0.069 -0.309 -0.054 0.007 -0.354 -0.228 0.054 0.002 0.046 0.746 3.494 -0.022
-0.051 0.094 -0.006 0.007 0.050 -0.062 0.111 0.008 0.016 0.091 0.013 0.003 -1.216 -0.008 -0.022 0.407
0.008 0.009 -0.071 -0.018 -0.002 0.015 0.018 -0.132 -0.012 -0.004 0.061 0.011 -0.008 -1.333 -0.305 0.006
0.070 0.008 -0.004 0.090 0.042 0.097 0.018 -0.002 0.108 0.069 -0.022 -0.000 -0.023 -0.306 -1.101 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3113.99893 1714.64953 2373.06784 -194.45721 -215.73931 -223.77276
Hartree 4479.17601 3154.36369 3698.76147 -141.55690 -139.68700 -225.66294
E(xc) -386.04987 -386.19392 -385.62795 -0.18178 -0.22346 -0.10120
Local -8662.52839 -5958.78964 -7142.60933 333.98054 349.34156 447.46179
n-local -116.07899 -116.03146 -112.57142 0.24199 -0.58523 6.40099
augment 192.81327 194.43099 192.92856 -0.22192 -0.11130 -0.41902
Kinetic 1363.12086 1380.57490 1358.80218 1.75897 6.87639 -5.51559
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4403196 -4.8880428 -5.1407991 -0.4363180 -0.1283548 -1.6087229
in kB -1.6331858 -2.3204478 -2.4404361 -0.2071285 -0.0609325 -0.7636917
external PRESSURE = -2.1313566 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
-----------------------------------------------------------------------------------------------
-.678E+01 -.335E+02 -.509E+02 0.744E+01 0.324E+02 0.484E+02 -.703E+00 0.106E+01 0.244E+01 -.658E-03 -.230E-02 -.216E-02
-.208E+02 -.246E+03 0.554E+02 0.134E+02 0.242E+03 -.439E+02 0.742E+01 0.339E+01 -.115E+02 -.147E-02 0.869E-03 -.222E-02
-.353E+02 0.741E+02 -.239E+03 0.279E+02 -.924E+02 0.237E+03 0.739E+01 0.183E+02 0.285E+01 0.818E-03 -.614E-03 0.584E-03
-.254E+03 0.141E+03 0.679E+02 0.268E+03 -.128E+03 -.588E+02 -.141E+02 -.130E+02 -.910E+01 -.318E-02 0.100E-03 -.480E-03
0.132E+03 0.278E+02 -.179E+01 -.112E+03 -.315E+02 -.148E+02 -.199E+02 0.369E+01 0.167E+02 -.145E-02 -.101E-02 -.653E-03
-.205E+03 -.206E+03 0.232E+02 0.208E+03 0.208E+03 -.232E+02 -.289E+01 -.171E+01 0.104E-02 0.762E-03 0.197E-02 -.403E-03
0.919E+02 -.179E+03 0.215E+03 -.944E+02 0.179E+03 -.218E+03 0.242E+01 -.843E+00 0.297E+01 -.134E-02 0.649E-03 -.253E-02
-.247E+03 0.403E+01 -.161E+03 0.250E+03 -.396E+01 0.162E+03 -.325E+01 -.132E+00 -.640E+00 -.694E-03 0.384E-03 0.442E-03
0.609E+02 -.988E+02 -.256E+03 -.624E+02 0.101E+03 0.258E+03 0.143E+01 -.185E+01 -.238E+01 0.726E-03 0.201E-03 -.123E-03
-.100E+03 0.964E+02 0.267E+03 0.998E+02 -.971E+02 -.270E+03 0.563E+00 0.696E+00 0.334E+01 -.163E-02 0.166E-03 -.294E-02
-.673E+02 0.285E+03 -.445E+02 0.668E+02 -.288E+03 0.456E+02 0.622E+00 0.303E+01 -.120E+01 -.618E-03 -.812E-03 -.344E-03
0.192E+03 -.162E+03 -.166E+02 -.194E+03 0.164E+03 0.167E+02 0.129E+01 -.256E+01 0.497E-01 -.127E-02 0.938E-03 0.147E-03
0.138E+03 0.155E+03 -.149E+03 -.138E+03 -.157E+03 0.151E+03 0.298E+00 0.220E+01 -.192E+01 -.139E-02 -.361E-03 0.760E-03
-.208E+02 -.951E+02 0.218E+01 0.203E+02 0.100E+03 -.215E+01 0.558E+00 -.539E+01 -.182E-01 0.820E-04 0.677E-03 -.139E-03
-.675E+02 -.315E+02 -.469E+02 0.701E+02 0.301E+02 0.517E+02 -.255E+01 0.136E+01 -.477E+01 0.250E-03 0.373E-03 0.202E-03
-.746E+02 -.198E+02 0.570E+02 0.780E+02 0.187E+02 -.610E+02 -.335E+01 0.120E+01 0.396E+01 0.279E-03 0.363E-03 -.477E-03
0.247E+02 -.910E+02 0.275E+02 -.256E+02 0.963E+02 -.273E+02 0.950E+00 -.531E+01 -.121E+00 -.137E-03 0.174E-03 -.406E-03
0.737E+02 -.143E+02 0.478E+02 -.786E+02 0.115E+02 -.480E+02 0.500E+01 0.275E+01 0.167E+00 -.790E-04 0.544E-04 -.648E-03
-.188E+02 -.173E+02 0.932E+02 0.213E+02 0.163E+02 -.978E+02 -.242E+01 0.105E+01 0.461E+01 -.299E-03 0.691E-04 -.530E-03
0.939E+02 0.213E+02 -.338E+01 -.989E+02 -.210E+02 0.740E+01 0.504E+01 -.238E+00 -.399E+01 -.269E-04 -.535E-04 -.445E-03
0.229E+02 0.131E+02 0.182E+02 -.229E+02 -.131E+02 -.182E+02 -.210E-01 0.995E-02 0.269E-01 -.137E-03 -.349E-03 -.832E-03
-.851E+02 0.302E+02 0.659E+01 0.879E+02 -.327E+02 -.106E+02 -.287E+01 0.258E+01 0.409E+01 -.692E-04 0.163E-04 0.111E-03
-.636E+02 -.633E+02 -.364E+02 0.654E+02 0.683E+02 0.368E+02 -.188E+01 -.494E+01 -.475E+00 0.848E-05 0.216E-03 0.669E-04
-.494E+02 0.342E+02 -.802E+02 0.506E+02 -.367E+02 0.848E+02 -.123E+01 0.255E+01 -.462E+01 0.346E-04 -.327E-04 0.161E-03
-.436E+01 0.167E+02 -.961E+02 0.532E+01 -.190E+02 0.101E+03 -.986E+00 0.229E+01 -.479E+01 0.609E-04 -.567E-04 0.281E-03
0.633E+02 -.177E+02 -.467E+02 -.688E+02 0.175E+02 0.459E+02 0.553E+01 0.124E+00 0.748E+00 -.213E-03 0.870E-04 0.432E-04
-.107E+02 -.822E+02 -.491E+02 0.121E+02 0.874E+02 0.495E+02 -.148E+01 -.511E+01 -.434E+00 0.110E-03 0.344E-03 -.418E-05
-.288E+02 -.362E+02 0.787E+02 0.290E+02 0.412E+02 -.809E+02 -.143E+00 -.509E+01 0.219E+01 -.298E-03 0.141E-03 -.728E-03
-.669E+02 0.459E+02 0.592E+02 0.712E+02 -.486E+02 -.612E+02 -.428E+01 0.272E+01 0.199E+01 0.123E-03 -.226E-03 -.709E-03
0.379E+02 0.535E+02 0.718E+02 -.424E+02 -.558E+02 -.737E+02 0.455E+01 0.234E+01 0.184E+01 -.348E-03 0.719E-04 -.608E-03
0.421E+02 0.835E+02 0.187E+02 -.465E+02 -.860E+02 -.205E+02 0.436E+01 0.252E+01 0.183E+01 0.906E-04 -.182E-04 -.242E-03
-.126E+02 0.567E+02 -.705E+02 0.122E+02 -.564E+02 0.761E+02 0.431E+00 -.313E+00 -.559E+01 0.797E-04 -.857E-04 -.176E-03
-.632E+02 0.762E+02 0.808E+01 0.675E+02 -.793E+02 -.920E+01 -.424E+01 0.317E+01 0.110E+01 0.437E-04 -.318E-03 -.133E-03
0.144E+02 -.736E+02 0.268E+02 -.119E+02 0.776E+02 -.297E+02 -.261E+01 -.395E+01 0.294E+01 -.177E-03 0.315E-03 -.106E-03
0.830E+02 -.109E+02 0.275E+02 -.877E+02 0.101E+02 -.299E+02 0.460E+01 0.789E+00 0.244E+01 -.195E-03 0.164E-03 0.743E-04
0.439E+02 -.469E+02 -.630E+02 -.451E+02 0.487E+02 0.678E+02 0.114E+01 -.187E+01 -.483E+01 -.349E-03 0.190E-03 0.176E-03
0.310E+02 -.224E+01 -.835E+02 -.315E+02 0.423E+01 0.884E+02 0.453E+00 -.201E+01 -.489E+01 -.383E-03 -.901E-04 0.147E-03
-.912E+01 0.762E+02 -.281E+02 0.129E+02 -.803E+02 0.282E+02 -.382E+01 0.410E+01 -.655E-01 -.414E-03 0.894E-04 0.781E-04
0.756E+02 0.491E+02 -.648E+01 -.803E+02 -.513E+02 0.540E+01 0.461E+01 0.226E+01 0.110E+01 -.122E-03 0.393E-04 0.212E-03
0.308E+03 0.168E+03 0.329E+03 -.303E+03 -.177E+03 -.362E+03 -.452E+01 0.910E+01 0.323E+02 0.270E-03 0.815E-03 -.435E-02
-----------------------------------------------------------------------------------------------
0.186E+02 -.190E+02 -.284E+02 -.114E-12 -.114E-12 0.284E-12 -.186E+02 0.190E+02 0.284E+02 -.132E-01 0.315E-02 -.189E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04313 7.29221 7.23080 -0.046251 -0.017033 -0.077479
8.37335 9.16270 6.41392 0.028995 -0.024077 -0.018030
8.53844 7.20368 9.24138 0.001123 -0.005579 -0.034438
9.37038 5.84680 6.49947 0.030628 -0.004318 -0.018309
4.88378 7.12355 8.18579 0.027474 -0.001558 0.082329
9.65600 9.81858 6.54781 0.007096 0.011731 -0.004346
7.60265 9.57707 5.25705 0.006754 -0.006910 0.007724
9.98282 7.27069 9.46990 0.010458 -0.059191 -0.065939
7.82945 7.94686 10.27434 -0.081836 -0.034762 -0.040427
9.32247 5.79815 5.04388 0.039032 -0.006624 -0.024455
9.18806 4.52773 7.09348 0.029952 -0.012104 -0.032948
4.10398 8.31180 8.16808 -0.062071 0.049186 0.080712
4.53294 6.14170 9.15249 -0.065774 -0.005533 -0.009250
9.53494 10.91919 6.54736 -0.003742 -0.004119 0.006825
10.14509 9.53448 7.49053 0.013330 0.006914 0.005752
10.35062 9.56676 5.71767 0.016212 0.036421 -0.001813
7.41885 10.66840 5.28830 0.008120 -0.001636 0.015759
6.63688 9.05285 5.23596 0.029458 -0.005585 -0.013154
8.12124 9.35987 4.29936 0.020972 0.026538 -0.017499
5.70517 6.75544 6.83047 0.043924 0.059468 0.035858
2.82581 5.64865 5.42790 0.008970 0.017743 0.037699
10.53463 6.76861 8.65976 -0.017974 0.004970 0.028840
10.36602 8.30918 9.56275 0.003640 0.009401 0.005208
10.22733 6.75290 10.41674 -0.008056 -0.017041 0.007093
8.03980 7.47536 11.25488 -0.029051 0.017129 -0.032999
6.74208 7.92021 10.11519 0.010602 -0.015163 -0.053304
8.14398 9.00829 10.35696 -0.019003 0.028816 -0.045604
9.34983 6.81730 4.62788 0.065373 -0.024753 -0.030280
10.19103 5.24145 4.64804 0.030515 -0.034104 0.007847
8.40098 5.30760 4.66919 0.033183 0.000837 -0.025199
8.28474 4.00708 6.70941 0.020150 0.013934 0.005157
9.10362 4.60162 8.18746 0.035174 0.016078 0.004069
10.05691 3.88312 6.86001 0.011379 0.013075 -0.018753
4.62270 9.09264 7.58941 -0.046227 0.016205 0.016368
3.12649 8.14185 7.66186 -0.051086 -0.024827 0.043585
3.86775 8.69282 9.18477 -0.034489 0.012289 -0.013998
4.43576 6.57230 10.17143 -0.060105 -0.016917 0.060780
5.28520 5.33853 9.16603 -0.039783 -0.002303 0.031417
3.54883 5.67151 8.92350 -0.030052 0.031996 0.022374
6.48191 6.70222 6.17389 0.062986 -0.048592 0.072829
-----------------------------------------------------------------------------------
total drift: 0.007080 0.004688 -0.008911
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.3529870096 eV
energy without entropy= -204.2436542437 energy(sigma->0) = -204.31654275
d Force = 0.2235735E-01[ 0.201E-01, 0.246E-01] d Energy = 0.2243976E-01-0.824E-04
d Force = 0.6538724E+01[ 0.666E+01, 0.642E+01] d Ewald = 0.6538564E+01 0.160E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.624E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.5554
eigenvalue spectrum of G is 36.2663 36.2663 17.3324 17.3324 6.9924 6.9924 1.3119 1.3119 0.2917 0.6275
0.6275 0.6893 0.6893 0.8730 0.7265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4736555E-02 (-0.5188196E+00)
number of electron 97.9999964 magnetization
augmentation part 10.3244188 magnetization
free energy = -0.204357714824E+03 energy without entropy= -0.204245206538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5286935E-01 (-0.2618796E-01)
number of electron 97.9999962 magnetization
augmentation part 10.2865109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0893
0.0893
free energy = -0.204410584171E+03 energy without entropy= -0.204356147129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5454265E-01 (-0.3025064E-01)
number of electron 97.9999964 magnetization
augmentation part 10.3365003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2286
0.3895 0.0676
free energy = -0.204356041524E+03 energy without entropy= -0.204254989484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1420802E-01 (-0.6261309E-02)
number of electron 97.9999964 magnetization
augmentation part 10.3106240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
0.9583 0.0643 0.1008
free energy = -0.204370249539E+03 energy without entropy= -0.204249241349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5207213E-02 (-0.3177059E-02)
number of electron 97.9999964 magnetization
augmentation part 10.3239403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4916
1.1132 0.6891 0.0640 0.0999
free energy = -0.204365042326E+03 energy without entropy= -0.204253193801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1642173E-02 (-0.9853019E-03)
number of electron 97.9999964 magnetization
augmentation part 10.3226885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
1.9225 1.0161 0.0640 0.0999 0.2658
free energy = -0.204366684498E+03 energy without entropy= -0.204258714492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2276807E-03 (-0.5888199E-03)
number of electron 97.9999964 magnetization
augmentation part 10.3226046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
2.0351 1.0255 0.4157 0.0640 0.0999 0.2579
free energy = -0.204366456818E+03 energy without entropy= -0.204257135341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2748056E-04 (-0.8827279E-04)
number of electron 97.9999964 magnetization
augmentation part 10.3224650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.2025 1.0373 1.0373 0.0640 0.0999 0.3128 0.2531
free energy = -0.204366484298E+03 energy without entropy= -0.204256068786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4332499E-04 (-0.8205712E-05)
number of electron 97.9999964 magnetization
augmentation part 10.3225870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
2.3138 1.2387 1.2387 0.8066 0.0640 0.0999 0.3155 0.2543
free energy = -0.204366527623E+03 energy without entropy= -0.204256206953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7306151E-05 (-0.1124519E-05)
number of electron 97.9999964 magnetization
augmentation part 10.3225870 magnetization
free energy = -0.204366534929E+03 energy without entropy= -0.204256228387E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8742 2 -72.8872 3 -72.7534 4 -72.7584 5 -73.0105
6 -58.8174 7 -58.5839 8 -58.6710 9 -58.6623 10 -58.5565
11 -58.5942 12 -58.8401 13 -58.8393 14 -41.4879 15 -41.7107
16 -41.4047 17 -41.3321 18 -41.2894 19 -41.2456 20 -41.8873
21 -39.6415 22 -41.5081 23 -41.2796 24 -41.3768 25 -41.3452
26 -41.5325 27 -41.2165 28 -41.4757 29 -41.3398 30 -41.1055
31 -41.2140 32 -41.4385 33 -41.3787 34 -41.5694 35 -41.7505
36 -41.7097 37 -41.7354 38 -41.5379 39 -41.7450 40 -78.8297
E-fermi : -4.4553 XC(G=0): -1.3637 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7260 2.00000
2 -25.5166 2.00000
3 -25.4235 2.00000
4 -25.3652 2.00000
5 -25.2217 2.00000
6 -22.5053 2.00000
7 -21.9803 2.00000
8 -21.7406 2.00000
9 -21.6324 2.00000
10 -21.4628 2.00000
11 -17.3019 2.00000
12 -17.1079 2.00000
13 -16.9835 2.00000
14 -16.9064 2.00000
15 -14.8805 2.00000
16 -14.4411 2.00000
17 -14.4045 2.00000
18 -14.3461 2.00000
19 -12.3400 2.00000
20 -11.2642 2.00000
21 -11.1208 2.00000
22 -10.9560 2.00000
23 -10.7755 2.00000
24 -10.7483 2.00000
25 -10.6228 2.00000
26 -10.5845 2.00000
27 -10.4613 2.00000
28 -10.4165 2.00000
29 -10.3714 2.00000
30 -10.2499 2.00000
31 -9.7070 2.00000
32 -9.2101 2.00000
33 -9.0856 2.00000
34 -9.0158 2.00000
35 -8.9709 2.00000
36 -8.8568 2.00000
37 -8.6959 2.00000
38 -8.5304 2.00000
39 -8.4408 2.00000
40 -8.3487 2.00000
41 -7.5042 2.00000
42 -7.2114 2.00000
43 -7.1324 2.00000
44 -5.9125 2.00000
45 -5.6182 2.00000
46 -4.8373 2.02117
47 -4.6386 2.02819
48 -4.5482 1.69956
49 -4.4798 1.20496
50 -4.4608 1.04612
51 -1.4709 -0.00000
52 -0.4138 -0.00000
53 -0.0338 -0.00000
54 0.0925 -0.00000
55 0.1525 -0.00000
56 0.3060 -0.00000
57 0.3703 -0.00000
58 0.5533 -0.00000
59 0.6833 -0.00000
60 0.7185 -0.00000
61 0.7450 -0.00000
62 0.9477 0.00000
63 0.9629 0.00000
64 0.9845 0.00000
65 1.0506 0.00000
66 1.0853 0.00000
67 1.2035 0.00000
68 1.2643 0.00000
69 1.3225 0.00000
70 1.3546 0.00000
71 1.4361 0.00000
72 1.4715 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
-24.977 0.043 0.002 0.016 -0.002 7.535 -0.021 -0.001
0.043 -24.930 0.003 0.007 -0.005 -0.021 7.512 -0.001
0.002 0.003 -24.937 0.036 0.025 -0.001 -0.001 7.516
0.016 0.007 0.036 -24.975 0.055 -0.007 -0.003 -0.017
-0.002 -0.005 0.025 0.055 -24.976 0.001 0.003 -0.012
7.535 -0.021 -0.001 -0.007 0.001 2.432 0.009 -0.000
-0.021 7.512 -0.001 -0.003 0.003 0.009 2.441 0.001
-0.001 -0.001 7.516 -0.017 -0.012 -0.000 0.001 2.439
-0.007 -0.003 -0.017 7.534 -0.026 0.002 0.001 0.006
0.001 0.003 -0.012 -0.026 7.534 -0.000 -0.001 0.005
0.000 0.001 0.002 0.003 -0.000 0.000 -0.002 -0.003
-0.001 -0.002 -0.004 -0.010 0.003 -0.000 0.003 0.004
-0.001 0.006 -0.001 -0.000 -0.003 -0.000 0.001 -0.000
-0.000 0.002 0.008 -0.001 0.000 0.000 -0.001 -0.006
0.002 -0.000 0.001 0.006 -0.002 0.002 0.000 -0.001
-0.001 0.008 -0.002 -0.000 -0.005 -0.001 0.002 -0.000
-0.000 0.004 0.013 -0.002 0.000 0.000 -0.001 -0.010
0.002 -0.000 0.001 0.008 -0.003 0.004 0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.000 0.016 -0.003 0.001 0.006 0.002 0.001 0.001 0.083 -0.014 -0.118 -0.049
-0.001 2.003 0.000 0.000 0.001 -0.003 0.015 -0.000 0.002 0.006 0.002 0.001 -0.152 -0.013 -0.014 0.093
-0.000 0.000 2.003 0.000 -0.000 0.001 -0.000 0.018 0.004 0.002 0.001 0.003 0.012 0.123 0.010 -0.007
0.001 0.000 0.000 2.004 0.001 0.006 0.002 0.004 0.018 0.007 0.003 0.009 -0.013 0.028 -0.146 0.008
0.000 0.001 -0.000 0.001 2.003 0.002 0.006 0.002 0.007 0.016 -0.000 -0.003 -0.082 0.004 -0.072 0.050
0.016 -0.003 0.001 0.006 0.002 0.099 -0.017 0.012 0.035 -0.000 0.007 0.001 0.192 -0.037 -0.318 -0.060
-0.003 0.015 -0.000 0.002 0.006 -0.017 0.097 -0.007 0.017 0.034 0.013 -0.002 -0.345 -0.020 -0.058 0.111
0.001 -0.000 0.018 0.004 0.002 0.012 -0.007 0.117 0.036 0.016 0.028 0.002 -0.011 0.426 0.011 0.008
0.006 0.002 0.004 0.018 0.007 0.035 0.017 0.036 0.090 0.046 0.061 0.008 -0.035 0.065 -0.361 0.018
0.002 0.006 0.002 0.007 0.016 -0.000 0.034 0.016 0.046 0.101 -0.008 -0.001 -0.273 0.026 -0.235 0.093
0.001 0.002 0.001 0.003 -0.000 0.007 0.013 0.028 0.061 -0.008 1.689 0.098 -0.031 -0.106 0.038 0.015
0.001 0.001 0.003 0.009 -0.003 0.001 -0.002 0.002 0.008 -0.001 0.098 0.013 -0.006 -0.026 -0.001 0.004
0.083 -0.152 0.012 -0.013 -0.082 0.192 -0.345 -0.011 -0.035 -0.273 -0.031 -0.006 3.885 0.039 0.074 -1.223
-0.014 -0.013 0.123 0.028 0.004 -0.037 -0.020 0.426 0.065 0.026 -0.106 -0.026 0.039 4.146 0.766 -0.011
-0.118 -0.014 0.010 -0.146 -0.072 -0.318 -0.058 0.011 -0.361 -0.235 0.038 -0.001 0.074 0.766 3.558 -0.034
-0.049 0.093 -0.007 0.008 0.050 -0.060 0.111 0.008 0.018 0.093 0.015 0.004 -1.223 -0.011 -0.034 0.409
0.008 0.010 -0.073 -0.016 -0.002 0.016 0.019 -0.133 -0.009 -0.003 0.062 0.012 -0.011 -1.342 -0.313 0.008
0.073 0.009 -0.005 0.091 0.043 0.100 0.019 -0.003 0.111 0.071 -0.014 0.001 -0.034 -0.314 -1.126 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3120.94275 1716.14189 2366.43398 -196.05499 -212.83445 -232.08446
Hartree 4483.81300 3156.38745 3693.83726 -143.73327 -137.98285 -233.96738
E(xc) -386.04217 -386.20058 -385.63930 -0.17875 -0.21831 -0.09999
Local -8674.17346 -5962.40026 -7131.14519 337.60913 344.98272 464.14454
n-local -115.80929 -115.91591 -112.42321 0.34822 -0.53067 6.41129
augment 192.78323 194.44355 192.93409 -0.23096 -0.13652 -0.44634
Kinetic 1363.14097 1380.42636 1358.82811 1.89818 6.68650 -5.22562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2371199 -5.0096279 -5.0663909 -0.3424375 -0.0335852 -1.2679592
in kB -1.5367230 -2.3781666 -2.4051131 -0.1625617 -0.0159436 -0.6019246
external PRESSURE = -2.1066676 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
-----------------------------------------------------------------------------------------------
-.980E+01 -.351E+02 -.477E+02 0.104E+02 0.340E+02 0.453E+02 -.502E+00 0.115E+01 0.243E+01 -.588E-02 -.693E-02 -.159E-01
-.209E+02 -.245E+03 0.563E+02 0.136E+02 0.242E+03 -.449E+02 0.736E+01 0.351E+01 -.114E+02 0.117E-02 0.775E-03 -.573E-02
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0.130E+03 0.259E+02 -.322E+01 -.110E+03 -.293E+02 -.130E+02 -.202E+02 0.342E+01 0.163E+02 0.226E-03 0.388E-02 0.395E-02
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0.922E+02 -.178E+03 0.214E+03 -.946E+02 0.179E+03 -.217E+03 0.241E+01 -.864E+00 0.296E+01 -.391E-03 0.152E-02 -.298E-02
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0.609E+02 -.990E+02 -.256E+03 -.624E+02 0.101E+03 0.258E+03 0.150E+01 -.182E+01 -.238E+01 -.525E-02 0.163E-02 -.631E-03
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0.192E+03 -.161E+03 -.159E+02 -.194E+03 0.164E+03 0.158E+02 0.133E+01 -.252E+01 0.557E-01 -.132E-02 -.128E-02 0.282E-02
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-.747E+02 -.200E+02 0.569E+02 0.780E+02 0.189E+02 -.608E+02 -.336E+01 0.118E+01 0.395E+01 -.157E-03 0.244E-03 -.391E-03
0.248E+02 -.910E+02 0.273E+02 -.257E+02 0.963E+02 -.271E+02 0.954E+00 -.531E+01 -.138E+00 -.584E-04 0.251E-04 -.531E-03
0.737E+02 -.141E+02 0.478E+02 -.787E+02 0.113E+02 -.480E+02 0.500E+01 0.275E+01 0.173E+00 -.321E-03 0.437E-04 -.744E-03
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0.935E+02 0.203E+02 -.366E+01 -.984E+02 -.200E+02 0.759E+01 0.494E+01 -.312E+00 -.394E+01 -.553E-04 0.373E-03 0.344E-04
0.228E+02 0.131E+02 0.182E+02 -.228E+02 -.131E+02 -.182E+02 -.213E-01 0.984E-02 0.264E-01 0.245E-03 0.158E-03 -.393E-03
-.852E+02 0.301E+02 0.646E+01 0.881E+02 -.327E+02 -.106E+02 -.288E+01 0.258E+01 0.411E+01 0.315E-03 -.549E-03 -.868E-03
-.635E+02 -.633E+02 -.365E+02 0.654E+02 0.682E+02 0.369E+02 -.187E+01 -.493E+01 -.470E+00 0.712E-03 0.498E-03 -.459E-03
-.494E+02 0.341E+02 -.803E+02 0.507E+02 -.367E+02 0.850E+02 -.124E+01 0.255E+01 -.462E+01 0.777E-03 -.724E-03 0.260E-03
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0.633E+02 -.177E+02 -.467E+02 -.688E+02 0.176E+02 0.458E+02 0.556E+01 0.126E+00 0.761E+00 -.991E-03 0.309E-03 -.246E-03
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0.380E+02 0.534E+02 0.717E+02 -.425E+02 -.557E+02 -.736E+02 0.455E+01 0.234E+01 0.182E+01 0.401E-03 -.234E-04 -.366E-03
0.423E+02 0.834E+02 0.187E+02 -.467E+02 -.859E+02 -.205E+02 0.438E+01 0.250E+01 0.183E+01 0.682E-03 0.352E-04 -.830E-03
-.127E+02 0.567E+02 -.706E+02 0.123E+02 -.564E+02 0.761E+02 0.430E+00 -.319E+00 -.559E+01 0.845E-03 -.241E-03 -.761E-03
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0.146E+02 -.735E+02 0.270E+02 -.121E+02 0.775E+02 -.299E+02 -.257E+01 -.395E+01 0.294E+01 -.756E-04 0.488E-04 0.263E-04
0.830E+02 -.104E+02 0.274E+02 -.876E+02 0.956E+01 -.298E+02 0.460E+01 0.829E+00 0.243E+01 0.266E-03 0.205E-03 0.505E-03
0.439E+02 -.469E+02 -.630E+02 -.451E+02 0.488E+02 0.679E+02 0.115E+01 -.188E+01 -.485E+01 -.162E-03 -.397E-03 -.360E-03
0.311E+02 -.204E+01 -.834E+02 -.316E+02 0.399E+01 0.883E+02 0.462E+00 -.198E+01 -.487E+01 -.643E-03 0.417E-03 -.449E-03
-.896E+01 0.762E+02 -.282E+02 0.127E+02 -.803E+02 0.283E+02 -.381E+01 0.411E+01 -.805E-01 -.600E-03 0.451E-03 0.185E-05
0.758E+02 0.488E+02 -.615E+01 -.805E+02 -.510E+02 0.504E+01 0.464E+01 0.224E+01 0.112E+01 -.615E-04 0.693E-03 0.324E-03
0.311E+03 0.171E+03 0.328E+03 -.307E+03 -.181E+03 -.361E+03 -.401E+01 0.970E+01 0.323E+02 0.741E-02 -.311E-02 0.378E-02
-----------------------------------------------------------------------------------------------
0.181E+02 -.196E+02 -.281E+02 -.341E-12 0.568E-13 0.000E+00 -.181E+02 0.196E+02 0.281E+02 0.909E-02 0.273E-02 -.412E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.04732 7.28983 7.22545 0.078973 0.024531 0.009435
8.37721 9.16101 6.41017 0.030880 -0.016064 -0.024489
8.53366 7.20096 9.23699 0.010419 -0.004570 -0.025542
9.38052 5.84691 6.49686 0.022296 -0.020374 -0.012944
4.89028 7.13020 8.19775 -0.014604 0.029250 0.082758
9.65790 9.81996 6.54771 0.008389 0.008984 -0.001928
7.60505 9.57864 5.25550 0.026662 -0.008426 -0.006553
9.97848 7.26694 9.46473 -0.022980 0.015778 -0.021471
7.82280 7.94550 10.26842 0.000479 0.015597 -0.058631
9.33028 5.79547 5.04131 0.026288 -0.000570 -0.023788
9.19343 4.52779 7.09175 0.019572 0.020290 -0.025757
4.09931 8.31331 8.17529 0.000898 0.035656 -0.000303
4.52752 6.14354 9.15644 -0.007174 0.012425 0.032544
9.53436 10.92033 6.54956 -0.005806 -0.005541 0.006709
10.14555 9.53481 7.49095 0.014466 0.008215 0.002512
10.35525 9.57195 5.71857 0.011928 0.034881 -0.000391
7.42020 10.66967 5.29045 0.005923 -0.002128 0.016459
6.64004 9.05380 5.23335 0.017604 -0.010911 -0.013462
8.12312 9.36558 4.29584 0.013662 0.028043 -0.000698
5.71379 6.75961 6.84694 0.078268 0.041756 -0.013340
2.82430 5.64800 5.42678 0.006377 0.017140 0.036270
10.52783 6.76646 8.65414 0.012406 -0.020020 -0.002171
10.36097 8.30708 9.55695 -0.000906 -0.025102 0.006510
10.22383 6.75006 10.41129 -0.002655 -0.023683 0.015956
8.03409 7.47712 11.24956 -0.029341 0.007967 -0.020225
6.73719 7.91856 10.10817 -0.034577 -0.020014 -0.061719
8.13806 9.00862 10.34842 -0.034358 -0.013247 -0.045341
9.35969 6.81374 4.62316 0.066496 -0.025879 -0.030321
10.19600 5.23531 4.64492 0.036742 -0.037471 0.005781
8.40633 5.30668 4.66973 0.038749 0.002149 -0.028101
8.28760 4.01158 6.70816 0.019260 0.008735 0.004494
9.10933 4.60299 8.18591 0.036709 0.012900 -0.003823
10.05930 3.88030 6.85836 0.024721 0.002951 -0.022856
4.61293 9.09755 7.59420 -0.068234 -0.017278 0.039324
3.12180 8.13451 7.67208 -0.043647 -0.029592 0.040336
3.86252 8.69456 9.18985 -0.044670 0.028193 0.032644
4.42789 6.57136 10.17789 -0.056104 -0.030557 0.026802
5.27795 5.33801 9.17277 -0.057226 0.007379 0.025155
3.54243 5.68016 8.92341 -0.049687 0.021517 0.003389
6.48957 6.69322 6.18534 -0.136197 -0.072912 0.056776
-----------------------------------------------------------------------------------
total drift: 0.008894 0.011579 -0.003897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.3665349294 eV
energy without entropy= -204.2562283873 energy(sigma->0) = -204.32976608
d Force = 0.1349144E-01[ 0.117E-01, 0.153E-01] d Energy = 0.1354792E-01-0.565E-04
d Force =-0.1802320E+01[-0.174E+01,-0.186E+01] d Ewald =-0.1802337E+01 0.171E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.593E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.2343
eigenvalue spectrum of G is 42.1874 42.1874 17.6890 17.6890 5.2958 5.2958 1.0440 1.3058 1.3058 0.9463
0.9463 0.5955 0.5955 0.7157 0.7157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5137768E-02 (-0.9031169E-01)
number of electron 97.9999950 magnetization
augmentation part 10.3236320 magnetization
free energy = -0.204371665392E+03 energy without entropy= -0.204261079152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3689138E-02 (-0.3187452E-02)
number of electron 97.9999950 magnetization
augmentation part 10.3120777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1177
0.1177
free energy = -0.204375354529E+03 energy without entropy= -0.204267408503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2648064E-02 (-0.2887441E-02)
number of electron 97.9999950 magnetization
augmentation part 10.3284263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
0.9110 0.0627
free energy = -0.204372706465E+03 energy without entropy= -0.204263533727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5667251E-03 (-0.4381028E-03)
number of electron 97.9999950 magnetization
augmentation part 10.3237573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5111
1.0918 0.0629 0.3786
free energy = -0.204373273190E+03 energy without entropy= -0.204260568523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4497617E-04 (-0.1416343E-03)
number of electron 97.9999950 magnetization
augmentation part 10.3247410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
1.2907 0.7530 0.0628 0.2134
free energy = -0.204373228214E+03 energy without entropy= -0.204264962212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3554725E-03 (-0.2118378E-03)
number of electron 97.9999950 magnetization
augmentation part 10.3219371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.1823 0.9807 0.2600 0.0628 0.1032
free energy = -0.204373583687E+03 energy without entropy= -0.204260586171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5281424E-03 (-0.2177577E-03)
number of electron 97.9999950 magnetization
augmentation part 10.3236878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.2583 0.9894 0.3344 0.2640 0.0628 0.1020
free energy = -0.204373055544E+03 energy without entropy= -0.204263193385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2184677E-03 (-0.2076996E-04)
number of electron 97.9999950 magnetization
augmentation part 10.3235189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.3055 1.0602 1.0602 0.0628 0.2950 0.2522 0.1020
free energy = -0.204373274012E+03 energy without entropy= -0.204263009739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1471397E-04 (-0.1898322E-05)
number of electron 97.9999950 magnetization
augmentation part 10.3234533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
2.3868 1.5524 1.0923 0.8417 0.0628 0.2986 0.2524 0.1020
free energy = -0.204373288726E+03 energy without entropy= -0.204262858589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3555132E-05 (-0.3184392E-06)
number of electron 97.9999950 magnetization
augmentation part 10.3234533 magnetization
free energy = -0.204373292281E+03 energy without entropy= -0.204262874515E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8761 2 -72.8884 3 -72.7519 4 -72.7569 5 -73.0119
6 -58.8172 7 -58.5844 8 -58.6699 9 -58.6604 10 -58.5568
11 -58.5918 12 -58.8412 13 -58.8395 14 -41.4897 15 -41.7084
16 -41.4056 17 -41.3307 18 -41.2863 19 -41.2488 20 -41.9247
21 -39.6402 22 -41.5008 23 -41.2832 24 -41.3696 25 -41.3422
26 -41.5184 27 -41.2217 28 -41.4786 29 -41.3382 30 -41.1083
31 -41.2119 32 -41.4322 33 -41.3776 34 -41.5854 35 -41.7484
36 -41.7124 37 -41.7408 38 -41.5404 39 -41.7489 40 -78.8313
E-fermi : -4.4546 XC(G=0): -1.3620 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7220 2.00000
2 -25.5181 2.00000
3 -25.4262 2.00000
4 -25.3657 2.00000
5 -25.2239 2.00000
6 -22.5149 2.00000
7 -21.9842 2.00000
8 -21.7460 2.00000
9 -21.6337 2.00000
10 -21.4679 2.00000
11 -17.3090 2.00000
12 -17.1079 2.00000
13 -16.9831 2.00000
14 -16.9056 2.00000
15 -14.8807 2.00000
16 -14.4403 2.00000
17 -14.4047 2.00000
18 -14.3457 2.00000
19 -12.3420 2.00000
20 -11.2620 2.00000
21 -11.1206 2.00000
22 -10.9556 2.00000
23 -10.7800 2.00000
24 -10.7516 2.00000
25 -10.6252 2.00000
26 -10.5858 2.00000
27 -10.4618 2.00000
28 -10.4177 2.00000
29 -10.3724 2.00000
30 -10.2501 2.00000
31 -9.7145 2.00000
32 -9.2109 2.00000
33 -9.0820 2.00000
34 -9.0152 2.00000
35 -8.9706 2.00000
36 -8.8562 2.00000
37 -8.7055 2.00000
38 -8.5284 2.00000
39 -8.4369 2.00000
40 -8.3471 2.00000
41 -7.5033 2.00000
42 -7.2091 2.00000
43 -7.1317 2.00000
44 -5.9131 2.00000
45 -5.6132 2.00000
46 -4.8387 2.02050
47 -4.6371 2.02700
48 -4.5482 1.70399
49 -4.4788 1.20319
50 -4.4600 1.04532
51 -1.4712 -0.00000
52 -0.4131 -0.00000
53 -0.0334 -0.00000
54 0.0930 -0.00000
55 0.1541 -0.00000
56 0.3053 -0.00000
57 0.3734 -0.00000
58 0.5533 -0.00000
59 0.6846 -0.00000
60 0.7203 -0.00000
61 0.7491 -0.00000
62 0.9488 0.00000
63 0.9603 0.00000
64 0.9856 0.00000
65 1.0534 0.00000
66 1.0844 0.00000
67 1.2054 0.00000
68 1.2686 0.00000
69 1.3246 0.00000
70 1.3563 0.00000
71 1.4371 0.00000
72 1.4764 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
-24.978 0.042 0.002 0.016 -0.002 7.535 -0.020 -0.001
0.042 -24.932 0.003 0.007 -0.005 -0.020 7.513 -0.001
0.002 0.003 -24.940 0.035 0.025 -0.001 -0.001 7.518
0.016 0.007 0.035 -24.977 0.054 -0.007 -0.003 -0.016
-0.002 -0.005 0.025 0.054 -24.977 0.001 0.002 -0.012
7.535 -0.020 -0.001 -0.007 0.001 2.432 0.009 -0.000
-0.020 7.513 -0.001 -0.003 0.002 0.009 2.440 0.001
-0.001 -0.001 7.518 -0.016 -0.012 -0.000 0.001 2.439
-0.007 -0.003 -0.016 7.535 -0.026 0.002 0.001 0.006
0.001 0.002 -0.012 -0.026 7.535 -0.000 -0.001 0.005
0.000 0.001 0.002 0.003 -0.000 0.000 -0.002 -0.002
-0.001 -0.002 -0.004 -0.010 0.003 -0.000 0.003 0.004
-0.001 0.006 -0.001 -0.000 -0.003 -0.000 0.001 -0.000
-0.000 0.002 0.007 -0.001 0.000 0.000 -0.001 -0.006
0.002 -0.000 0.001 0.006 -0.002 0.002 0.000 -0.001
-0.001 0.008 -0.002 -0.000 -0.005 -0.001 0.002 -0.000
-0.000 0.004 0.013 -0.002 0.000 0.000 -0.001 -0.010
0.002 -0.000 0.002 0.008 -0.003 0.004 0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.000 0.016 -0.003 0.001 0.006 0.002 0.001 0.001 0.084 -0.014 -0.118 -0.049
-0.001 2.003 0.000 -0.000 0.001 -0.003 0.015 -0.000 0.002 0.006 0.002 0.001 -0.151 -0.012 -0.014 0.093
-0.000 0.000 2.003 0.000 0.000 0.001 -0.000 0.018 0.004 0.002 0.001 0.003 0.012 0.125 0.010 -0.007
0.001 -0.000 0.000 2.004 0.001 0.006 0.002 0.004 0.018 0.007 0.003 0.009 -0.012 0.030 -0.144 0.008
0.000 0.001 0.000 0.001 2.003 0.002 0.006 0.002 0.007 0.016 -0.000 -0.003 -0.082 0.004 -0.072 0.050
0.016 -0.003 0.001 0.006 0.002 0.099 -0.018 0.012 0.035 0.000 0.006 0.001 0.194 -0.036 -0.317 -0.060
-0.003 0.015 -0.000 0.002 0.006 -0.018 0.097 -0.007 0.017 0.034 0.012 -0.003 -0.345 -0.018 -0.057 0.111
0.001 -0.000 0.018 0.004 0.002 0.012 -0.007 0.117 0.036 0.016 0.028 0.001 -0.011 0.428 0.012 0.008
0.006 0.002 0.004 0.018 0.007 0.035 0.017 0.036 0.089 0.046 0.059 0.008 -0.033 0.067 -0.358 0.018
0.002 0.006 0.002 0.007 0.016 0.000 0.034 0.016 0.046 0.102 -0.008 -0.001 -0.274 0.027 -0.234 0.093
0.001 0.002 0.001 0.003 -0.000 0.006 0.012 0.028 0.059 -0.008 1.689 0.098 -0.029 -0.103 0.042 0.014
0.001 0.001 0.003 0.009 -0.003 0.001 -0.003 0.001 0.008 -0.001 0.098 0.013 -0.005 -0.026 -0.000 0.003
0.084 -0.151 0.012 -0.012 -0.082 0.194 -0.345 -0.011 -0.033 -0.274 -0.029 -0.005 3.889 0.032 0.069 -1.224
-0.014 -0.012 0.125 0.030 0.004 -0.036 -0.018 0.428 0.067 0.027 -0.103 -0.026 0.032 4.129 0.748 -0.008
-0.118 -0.014 0.010 -0.144 -0.072 -0.317 -0.057 0.012 -0.358 -0.234 0.042 -0.000 0.069 0.748 3.549 -0.032
-0.049 0.093 -0.007 0.008 0.050 -0.060 0.111 0.008 0.018 0.093 0.014 0.003 -1.224 -0.008 -0.032 0.410
0.008 0.010 -0.074 -0.017 -0.002 0.016 0.018 -0.134 -0.010 -0.004 0.060 0.011 -0.008 -1.334 -0.306 0.007
0.073 0.008 -0.005 0.090 0.043 0.100 0.019 -0.004 0.110 0.071 -0.016 0.001 -0.032 -0.307 -1.122 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3122.32030 1716.38511 2360.99105 -196.27260 -213.22299 -235.50420
Hartree 4485.49497 3155.43211 3689.23111 -144.18225 -137.77434 -236.49103
E(xc) -386.05653 -386.21062 -385.65711 -0.17731 -0.22052 -0.10027
Local -8677.30057 -5961.54748 -7121.04058 338.39476 345.05366 469.97858
n-local -115.91299 -115.91314 -112.54868 0.32831 -0.55822 6.35475
augment 192.80256 194.43038 192.94257 -0.22869 -0.12472 -0.42232
Kinetic 1363.27610 1380.40287 1358.97480 1.78832 6.77030 -5.21142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2682895 -4.9129011 -4.9989745 -0.3494682 -0.0768158 -1.3958980
in kB -1.5515198 -2.3322485 -2.3731092 -0.1658992 -0.0364659 -0.6626596
external PRESSURE = -2.0856258 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
-----------------------------------------------------------------------------------------------
-.928E+01 -.347E+02 -.455E+02 0.987E+01 0.335E+02 0.432E+02 -.566E+00 0.115E+01 0.237E+01 0.578E-02 0.395E-02 -.338E-02
-.211E+02 -.245E+03 0.566E+02 0.138E+02 0.241E+03 -.452E+02 0.732E+01 0.352E+01 -.114E+02 0.865E-04 0.969E-03 -.869E-03
-.343E+02 0.744E+02 -.240E+03 0.268E+02 -.927E+02 0.237E+03 0.745E+01 0.183E+02 0.285E+01 0.107E-02 0.960E-03 -.546E-03
-.255E+03 0.140E+03 0.681E+02 0.269E+03 -.127E+03 -.590E+02 -.143E+02 -.130E+02 -.912E+01 0.870E-03 0.679E-03 -.688E-03
0.130E+03 0.251E+02 -.360E+01 -.109E+03 -.285E+02 -.126E+02 -.203E+02 0.338E+01 0.163E+02 0.243E-04 0.270E-03 0.271E-03
-.204E+03 -.206E+03 0.227E+02 0.207E+03 0.208E+03 -.227E+02 -.288E+01 -.173E+01 -.374E-02 -.378E-03 0.667E-03 -.732E-03
0.924E+02 -.178E+03 0.214E+03 -.948E+02 0.179E+03 -.217E+03 0.239E+01 -.875E+00 0.296E+01 0.113E-02 0.384E-03 -.499E-03
-.246E+03 0.413E+01 -.162E+03 0.250E+03 -.405E+01 0.163E+03 -.325E+01 -.100E+00 -.618E+00 -.284E-03 0.201E-03 -.732E-03
0.611E+02 -.990E+02 -.256E+03 -.626E+02 0.101E+03 0.258E+03 0.148E+01 -.183E+01 -.238E+01 0.428E-03 0.554E-03 -.107E-02
-.100E+03 0.963E+02 0.267E+03 0.997E+02 -.970E+02 -.270E+03 0.552E+00 0.701E+00 0.333E+01 0.620E-03 0.919E-04 -.133E-02
-.673E+02 0.285E+03 -.446E+02 0.667E+02 -.288E+03 0.458E+02 0.626E+00 0.303E+01 -.119E+01 0.109E-02 -.515E-04 -.100E-02
0.192E+03 -.161E+03 -.157E+02 -.193E+03 0.163E+03 0.156E+02 0.130E+01 -.256E+01 0.894E-01 -.115E-02 0.212E-02 0.799E-03
0.138E+03 0.155E+03 -.148E+03 -.139E+03 -.157E+03 0.150E+03 0.346E+00 0.225E+01 -.183E+01 -.124E-02 -.486E-03 0.161E-02
-.206E+02 -.951E+02 0.193E+01 0.200E+02 0.100E+03 -.188E+01 0.575E+00 -.539E+01 -.341E-01 -.274E-04 -.321E-04 -.124E-03
-.674E+02 -.315E+02 -.471E+02 0.699E+02 0.301E+02 0.518E+02 -.254E+01 0.136E+01 -.477E+01 -.938E-04 0.203E-03 -.214E-03
-.747E+02 -.201E+02 0.569E+02 0.781E+02 0.190E+02 -.608E+02 -.337E+01 0.117E+01 0.396E+01 -.160E-03 0.152E-03 -.814E-04
0.249E+02 -.910E+02 0.272E+02 -.259E+02 0.963E+02 -.270E+02 0.963E+00 -.531E+01 -.146E+00 0.199E-03 -.840E-04 -.675E-04
0.737E+02 -.140E+02 0.478E+02 -.786E+02 0.112E+02 -.480E+02 0.499E+01 0.275E+01 0.173E+00 0.380E-03 0.201E-03 -.241E-03
-.187E+02 -.176E+02 0.931E+02 0.211E+02 0.166E+02 -.978E+02 -.242E+01 0.101E+01 0.462E+01 0.208E-04 0.535E-04 0.498E-04
0.936E+02 0.208E+02 -.443E+01 -.986E+02 -.204E+02 0.850E+01 0.501E+01 -.296E+00 -.403E+01 0.410E-03 0.202E-04 -.438E-03
0.229E+02 0.131E+02 0.183E+02 -.229E+02 -.131E+02 -.183E+02 -.213E-01 0.100E-01 0.270E-01 -.219E-03 -.252E-03 -.589E-03
-.852E+02 0.302E+02 0.637E+01 0.880E+02 -.327E+02 -.105E+02 -.287E+01 0.258E+01 0.410E+01 -.246E-04 0.634E-04 -.933E-04
-.635E+02 -.633E+02 -.365E+02 0.654E+02 0.682E+02 0.370E+02 -.187E+01 -.493E+01 -.472E+00 0.397E-04 0.103E-03 -.121E-03
-.494E+02 0.342E+02 -.803E+02 0.507E+02 -.367E+02 0.849E+02 -.124E+01 0.255E+01 -.461E+01 0.129E-03 0.137E-04 -.426E-04
-.428E+01 0.164E+02 -.962E+02 0.524E+01 -.187E+02 0.101E+03 -.982E+00 0.227E+01 -.481E+01 0.349E-04 0.526E-04 0.108E-03
0.632E+02 -.176E+02 -.466E+02 -.687E+02 0.175E+02 0.457E+02 0.554E+01 0.134E+00 0.769E+00 0.230E-03 0.247E-03 0.816E-04
-.105E+02 -.823E+02 -.489E+02 0.120E+02 0.874E+02 0.493E+02 -.147E+01 -.510E+01 -.416E+00 0.227E-04 0.183E-03 -.147E-03
-.290E+02 -.362E+02 0.787E+02 0.292E+02 0.413E+02 -.810E+02 -.168E+00 -.508E+01 0.221E+01 0.680E-05 0.185E-03 -.245E-03
-.667E+02 0.462E+02 0.592E+02 0.709E+02 -.490E+02 -.612E+02 -.426E+01 0.275E+01 0.198E+01 0.479E-04 0.188E-04 -.201E-03
0.381E+02 0.533E+02 0.717E+02 -.426E+02 -.556E+02 -.736E+02 0.456E+01 0.233E+01 0.182E+01 0.576E-04 0.214E-04 -.330E-03
0.424E+02 0.834E+02 0.186E+02 -.467E+02 -.859E+02 -.204E+02 0.438E+01 0.250E+01 0.182E+01 0.220E-03 -.267E-04 -.275E-03
-.127E+02 0.567E+02 -.705E+02 0.123E+02 -.564E+02 0.761E+02 0.425E+00 -.320E+00 -.558E+01 0.260E-03 0.240E-04 -.127E-03
-.630E+02 0.764E+02 0.809E+01 0.673E+02 -.796E+02 -.922E+01 -.423E+01 0.320E+01 0.111E+01 0.148E-03 0.139E-04 -.188E-03
0.145E+02 -.735E+02 0.271E+02 -.120E+02 0.775E+02 -.301E+02 -.258E+01 -.397E+01 0.296E+01 0.819E-04 0.668E-03 -.124E-03
0.829E+02 -.103E+02 0.273E+02 -.875E+02 0.940E+01 -.297E+02 0.459E+01 0.844E+00 0.242E+01 -.423E-03 0.360E-03 0.752E-04
0.439E+02 -.469E+02 -.629E+02 -.451E+02 0.489E+02 0.678E+02 0.116E+01 -.188E+01 -.485E+01 -.300E-03 0.395E-03 0.370E-03
0.311E+02 -.190E+01 -.834E+02 -.317E+02 0.384E+01 0.883E+02 0.468E+00 -.197E+01 -.488E+01 -.301E-03 0.664E-04 0.521E-03
-.900E+01 0.762E+02 -.281E+02 0.128E+02 -.803E+02 0.282E+02 -.381E+01 0.411E+01 -.709E-01 0.364E-04 -.309E-03 0.229E-03
0.758E+02 0.487E+02 -.601E+01 -.805E+02 -.509E+02 0.488E+01 0.464E+01 0.223E+01 0.113E+01 -.381E-03 -.146E-03 0.324E-03
0.311E+03 0.171E+03 0.327E+03 -.307E+03 -.180E+03 -.359E+03 -.408E+01 0.957E+01 0.324E+02 0.518E-03 0.105E-03 -.132E-02
-----------------------------------------------------------------------------------------------
0.184E+02 -.194E+02 -.282E+02 -.227E-12 0.284E-13 -.114E-12 -.185E+02 0.194E+02 0.282E+02 0.895E-02 0.126E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05030 7.28941 7.22282 0.029550 -0.002011 0.000590
8.37980 9.15986 6.40887 0.035245 -0.000534 -0.029078
8.53379 7.20021 9.23553 0.003690 -0.003519 -0.032046
9.38370 5.84690 6.49533 0.018621 -0.000716 -0.021208
4.88759 7.13243 8.20261 0.000544 0.042743 0.066388
9.65937 9.82118 6.54744 0.011384 -0.001344 0.011599
7.60711 9.57870 5.25518 -0.000026 -0.011659 -0.001186
9.97787 7.26609 9.46407 0.004337 -0.020201 -0.021856
7.82140 7.94543 10.26504 -0.054613 -0.004915 -0.058462
9.33373 5.79446 5.03971 0.039294 -0.009317 -0.020086
9.19584 4.52860 7.09037 0.016547 0.010601 -0.001321
4.09618 8.31514 8.17744 -0.049059 -0.023362 0.032219
4.52402 6.14422 9.15819 -0.023592 0.013996 0.034862
9.53443 10.92114 6.55020 -0.011907 0.000559 0.007536
10.14741 9.53622 7.49080 0.011604 0.008590 -0.003460
10.35734 9.57536 5.71861 0.017077 0.030559 -0.007036
7.42044 10.66952 5.29168 0.008433 -0.006516 0.017758
6.64220 9.05270 5.23291 0.028043 -0.004455 -0.015560
8.12467 9.36770 4.29529 0.019805 0.025942 -0.010720
5.71436 6.75339 6.85047 0.012273 0.066658 0.038290
2.82921 5.65341 5.43781 0.006783 0.017324 0.036531
10.52761 6.76497 8.65319 0.003842 -0.008586 0.012420
10.36102 8.30532 9.55657 0.003308 -0.006775 0.006362
10.22421 6.74857 10.41069 -0.011013 -0.017147 0.004917
8.03056 7.47862 11.24749 -0.025603 0.006480 -0.024294
6.73487 7.91688 10.10261 0.003495 -0.017311 -0.055470
8.13462 9.00838 10.34432 -0.025232 0.007527 -0.045423
9.36567 6.81189 4.62022 0.065549 -0.019655 -0.030431
10.19886 5.23198 4.64479 0.031893 -0.033492 0.005236
8.40950 5.30665 4.66842 0.031169 -0.001269 -0.032875
8.28924 4.01334 6.70792 0.014875 0.003445 0.002660
9.11271 4.60406 8.18509 0.037654 0.011252 -0.018341
10.06086 3.88040 6.85655 0.028160 -0.000453 -0.023853
4.60747 9.09772 7.59577 -0.038241 0.020126 0.009540
3.11801 8.13296 7.67525 -0.028678 -0.023468 0.046137
3.85822 8.69727 9.19152 -0.043580 0.030284 0.031355
4.42316 6.56874 10.18057 -0.057459 -0.024911 0.036619
5.27393 5.33876 9.17273 -0.048330 -0.002685 0.027860
3.53911 5.68210 8.92254 -0.055264 0.017197 0.005029
6.48535 6.69105 6.18847 -0.010576 -0.068983 0.018796
-----------------------------------------------------------------------------------
total drift: 0.000652 0.010994 0.002584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.3732922811 eV
energy without entropy= -204.2628745153 energy(sigma->0) = -204.33648636
d Force = 0.6716865E-02[ 0.612E-02, 0.731E-02] d Energy = 0.6757352E-02-0.405E-04
d Force = 0.3822170E+01[ 0.383E+01, 0.382E+01] d Ewald = 0.3822180E+01-0.977E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.420E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.7761
eigenvalue spectrum of G is 39.4876 39.4876 16.9844 16.9844 5.9689 5.9689 0.6971 0.6971 0.9842 0.9842
0.6438 0.6438 0.7733 0.7733 0.5625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5844930E-02 (-0.1802869E+00)
number of electron 97.9999938 magnetization
augmentation part 10.3237597 magnetization
free energy = -0.204379133656E+03 energy without entropy= -0.204266987538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1969018E-01 (-0.9473357E-02)
number of electron 97.9999938 magnetization
augmentation part 10.3005019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0861
0.0861
free energy = -0.204398823839E+03 energy without entropy= -0.204315819700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2254817E-01 (-0.1072348E-01)
number of electron 97.9999938 magnetization
augmentation part 10.3316425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2078
0.3498 0.0659
free energy = -0.204376275674E+03 energy without entropy= -0.204270951484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6518554E-02 (-0.1942426E-02)
number of electron 97.9999939 magnetization
augmentation part 10.3167284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3846
0.9887 0.0632 0.1019
free energy = -0.204382794227E+03 energy without entropy= -0.204265239503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1321341E-02 (-0.9062620E-03)
number of electron 97.9999938 magnetization
augmentation part 10.3242829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
1.1794 0.5892 0.0629 0.1009
free energy = -0.204381472887E+03 energy without entropy= -0.204269931833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4985126E-03 (-0.4339999E-03)
number of electron 97.9999938 magnetization
augmentation part 10.3233728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.0419 0.9958 0.0629 0.1009 0.2577
free energy = -0.204381971399E+03 energy without entropy= -0.204272352384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6373286E-04 (-0.1642861E-03)
number of electron 97.9999938 magnetization
augmentation part 10.3230850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1671 1.0005 0.6514 0.0629 0.1009 0.2569
free energy = -0.204381907666E+03 energy without entropy= -0.204271730109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4296784E-04 (-0.1684054E-04)
number of electron 97.9999938 magnetization
augmentation part 10.3230615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
2.2764 0.9969 0.9969 0.0629 0.1009 0.2567 0.3069
free energy = -0.204381950634E+03 energy without entropy= -0.204270980679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.3820013E-05 (-0.3490856E-05)
number of electron 97.9999938 magnetization
augmentation part 10.3230615 magnetization
free energy = -0.204381946814E+03 energy without entropy= -0.204271290226E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8741 2 -72.8920 3 -72.7502 4 -72.7567 5 -73.0117
6 -58.8195 7 -58.5900 8 -58.6688 9 -58.6579 10 -58.5574
11 -58.5906 12 -58.8399 13 -58.8369 14 -41.4903 15 -41.7146
16 -41.4061 17 -41.3340 18 -41.2970 19 -41.2518 20 -41.9223
21 -39.6408 22 -41.5019 23 -41.2855 24 -41.3686 25 -41.3368
26 -41.5188 27 -41.2216 28 -41.4776 29 -41.3394 30 -41.1103
31 -41.2097 32 -41.4362 33 -41.3729 34 -41.5744 35 -41.7510
36 -41.7119 37 -41.7466 38 -41.5388 39 -41.7406 40 -78.8325
E-fermi : -4.4550 XC(G=0): -1.3611 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7208 2.00000
2 -25.5155 2.00000
3 -25.4262 2.00000
4 -25.3627 2.00000
5 -25.2232 2.00000
6 -22.5137 2.00000
7 -21.9854 2.00000
8 -21.7450 2.00000
9 -21.6355 2.00000
10 -21.4675 2.00000
11 -17.3044 2.00000
12 -17.1132 2.00000
13 -16.9843 2.00000
14 -16.9049 2.00000
15 -14.8798 2.00000
16 -14.4403 2.00000
17 -14.4047 2.00000
18 -14.3461 2.00000
19 -12.3424 2.00000
20 -11.2606 2.00000
21 -11.1240 2.00000
22 -10.9547 2.00000
23 -10.7781 2.00000
24 -10.7521 2.00000
25 -10.6273 2.00000
26 -10.5877 2.00000
27 -10.4620 2.00000
28 -10.4176 2.00000
29 -10.3722 2.00000
30 -10.2486 2.00000
31 -9.7142 2.00000
32 -9.2078 2.00000
33 -9.0806 2.00000
34 -9.0168 2.00000
35 -8.9712 2.00000
36 -8.8559 2.00000
37 -8.7006 2.00000
38 -8.5356 2.00000
39 -8.4388 2.00000
40 -8.3472 2.00000
41 -7.5024 2.00000
42 -7.2082 2.00000
43 -7.1301 2.00000
44 -5.9147 2.00000
45 -5.6175 2.00000
46 -4.8417 2.01972
47 -4.6376 2.02716
48 -4.5489 1.70560
49 -4.4785 1.19695
50 -4.4610 1.05057
51 -1.4600 -0.00000
52 -0.4128 -0.00000
53 -0.0320 -0.00000
54 0.0942 -0.00000
55 0.1539 -0.00000
56 0.3051 -0.00000
57 0.3730 -0.00000
58 0.5550 -0.00000
59 0.6873 -0.00000
60 0.7210 -0.00000
61 0.7507 -0.00000
62 0.9496 0.00000
63 0.9606 0.00000
64 0.9864 0.00000
65 1.0544 0.00000
66 1.0849 0.00000
67 1.2063 0.00000
68 1.2703 0.00000
69 1.3267 0.00000
70 1.3568 0.00000
71 1.4382 0.00000
72 1.4768 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
-24.976 0.041 0.001 0.016 -0.002 7.534 -0.020 -0.001
0.041 -24.931 0.003 0.007 -0.005 -0.020 7.513 -0.001
0.001 0.003 -24.938 0.034 0.024 -0.001 -0.001 7.517
0.016 0.007 0.034 -24.975 0.053 -0.007 -0.003 -0.016
-0.002 -0.005 0.024 0.053 -24.975 0.001 0.002 -0.012
7.534 -0.020 -0.001 -0.007 0.001 2.432 0.009 -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3125.99503 1716.14194 2355.18812 -197.42168 -211.70017 -240.80791
Hartree 4488.51767 3154.97906 3684.34403 -145.31643 -136.69680 -241.25702
E(xc) -386.05397 -386.21101 -385.66180 -0.17682 -0.21832 -0.10062
Local -8684.07474 -5960.82006 -7110.34286 340.61442 342.57022 480.06223
n-local -115.86131 -115.88705 -112.55023 0.34421 -0.54876 6.30285
augment 192.80181 194.42407 192.93637 -0.22445 -0.13141 -0.41636
Kinetic 1363.32746 1380.31832 1359.00515 1.82559 6.68051 -5.09537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2401899 -4.9468709 -4.9733551 -0.3551648 -0.0447366 -1.3121948
in kB -1.5381804 -2.3483746 -2.3609472 -0.1686035 -0.0212373 -0.6229241
external PRESSURE = -2.0825007 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
-----------------------------------------------------------------------------------------------
-.987E+01 -.352E+02 -.424E+02 0.104E+02 0.340E+02 0.401E+02 -.536E+00 0.119E+01 0.230E+01 0.307E-02 0.959E-02 0.223E-02
-.211E+02 -.244E+03 0.571E+02 0.139E+02 0.241E+03 -.458E+02 0.728E+01 0.357E+01 -.113E+02 0.533E-02 0.401E-02 -.419E-02
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0.382E+02 0.532E+02 0.717E+02 -.427E+02 -.555E+02 -.735E+02 0.457E+01 0.233E+01 0.181E+01 0.655E-03 -.451E-03 -.103E-02
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-.128E+02 0.567E+02 -.706E+02 0.124E+02 -.564E+02 0.762E+02 0.422E+00 -.322E+00 -.559E+01 0.105E-02 -.251E-03 0.317E-03
-.629E+02 0.765E+02 0.810E+01 0.671E+02 -.797E+02 -.923E+01 -.422E+01 0.320E+01 0.111E+01 0.880E-03 0.896E-04 -.500E-03
0.146E+02 -.735E+02 0.272E+02 -.121E+02 0.774E+02 -.302E+02 -.256E+01 -.397E+01 0.296E+01 -.381E-05 0.871E-03 -.880E-04
0.829E+02 -.100E+02 0.273E+02 -.876E+02 0.912E+01 -.296E+02 0.460E+01 0.866E+00 0.241E+01 -.620E-03 0.352E-03 0.435E-03
0.439E+02 -.470E+02 -.629E+02 -.451E+02 0.489E+02 0.677E+02 0.116E+01 -.189E+01 -.484E+01 -.536E-03 -.154E-03 0.198E-03
0.312E+02 -.177E+01 -.834E+02 -.317E+02 0.371E+01 0.884E+02 0.479E+00 -.196E+01 -.489E+01 -.719E-03 0.438E-03 0.332E-03
-.893E+01 0.763E+02 -.280E+02 0.127E+02 -.804E+02 0.281E+02 -.381E+01 0.412E+01 -.688E-01 -.150E-03 -.350E-03 0.565E-03
0.758E+02 0.486E+02 -.577E+01 -.805E+02 -.508E+02 0.463E+01 0.463E+01 0.221E+01 0.115E+01 -.820E-03 0.140E-03 0.625E-03
0.311E+03 0.172E+03 0.326E+03 -.308E+03 -.182E+03 -.358E+03 -.385E+01 0.977E+01 0.324E+02 -.152E-02 -.836E-02 0.728E-02
-----------------------------------------------------------------------------------------------
0.184E+02 -.196E+02 -.280E+02 -.114E-12 -.142E-12 -.341E-12 -.184E+02 0.196E+02 0.280E+02 0.245E-01 0.146E-01 -.174E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05400 7.28805 7.21980 0.023398 0.001524 -0.002665
8.38302 9.15927 6.40642 0.026763 -0.013188 -0.024338
8.53174 7.19856 9.23305 0.006575 -0.003314 -0.029197
9.39006 5.84700 6.49340 0.010978 -0.001075 -0.018300
4.88837 7.13646 8.20931 -0.000325 0.028463 0.069426
9.66119 9.82237 6.54756 0.008864 0.010944 -0.007627
7.60890 9.57937 5.25421 0.017974 -0.003384 -0.001622
9.97587 7.26422 9.46167 -0.000770 -0.019689 -0.011322
7.81743 7.94514 10.26041 -0.021617 -0.014203 -0.038244
9.33915 5.79252 5.03777 0.028439 0.004994 -0.019597
9.19935 4.52923 7.08941 0.025736 0.002813 -0.026471
4.09208 8.31546 8.18118 -0.018004 0.015887 0.027538
4.52030 6.14571 9.16091 -0.035332 0.003594 0.009359
9.53429 10.92231 6.55156 -0.011651 -0.004662 0.008396
10.14860 9.53721 7.49075 0.016080 0.004188 0.005699
10.36060 9.57933 5.71892 0.014893 0.030044 -0.003338
7.42116 10.66998 5.29323 0.006810 -0.007813 0.016601
6.64479 9.05267 5.23154 0.018027 -0.010954 -0.015195
8.12633 9.37130 4.29350 0.017581 0.025354 -0.008479
5.71716 6.75230 6.86053 0.007546 0.069991 0.031311
2.83277 5.65749 5.44619 0.005897 0.017120 0.036263
10.52437 6.76320 8.65011 0.011988 -0.010452 0.011186
10.35883 8.30338 9.55370 0.007267 -0.004073 0.008858
10.22308 6.74644 10.40794 -0.012279 -0.015721 0.004582
8.02610 7.48002 11.24441 -0.028832 0.012511 -0.039038
6.73174 7.91532 10.09679 -0.014790 -0.017603 -0.060161
8.13010 9.00829 10.33850 -0.025762 0.009284 -0.045791
9.37313 6.80948 4.61666 0.065136 -0.026011 -0.027383
10.20250 5.22763 4.64307 0.037374 -0.037068 0.003844
8.41349 5.30617 4.66818 0.031277 -0.001885 -0.036171
8.29132 4.01629 6.70710 0.016557 0.002124 0.005705
9.11706 4.60504 8.18362 0.036034 0.012710 -0.002942
10.06293 3.87871 6.85496 0.019735 0.006379 -0.020693
4.60066 9.10000 7.59805 -0.052525 -0.002476 0.023274
3.11441 8.12881 7.68109 -0.043460 -0.028146 0.035906
3.85376 8.69892 9.19499 -0.044405 0.027837 0.026814
4.41734 6.56733 10.18365 -0.057493 -0.018233 0.051875
5.26848 5.33884 9.17514 -0.046029 -0.003574 0.028425
3.53430 5.68664 8.92116 -0.039812 0.022233 0.007854
6.48491 6.68525 6.19471 -0.007843 -0.064468 0.025656
-----------------------------------------------------------------------------------
total drift: -0.002664 0.015074 0.003853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.3819468143 eV
energy without entropy= -204.2712902259 energy(sigma->0) = -204.34506128
d Force = 0.8635332E-02[ 0.836E-02, 0.891E-02] d Energy = 0.8654533E-02-0.192E-04
d Force = 0.2371368E+01[ 0.240E+01, 0.235E+01] d Ewald = 0.2371367E+01 0.169E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.385E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.3271
eigenvalue spectrum of G is 57.8953 57.8953 12.5880 12.5880 3.3629 3.3629 1.4194 1.4194 0.9332 0.9332
0.3628 0.3628 0.7249 0.7249 0.3328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6828021E-02 (-0.2032589E+00)
number of electron 97.9999927 magnetization
augmentation part 10.3242761 magnetization
free energy = -0.204388778655E+03 energy without entropy= -0.204276248848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2940404E-01 (-0.1156302E-01)
number of electron 97.9999928 magnetization
augmentation part 10.2930561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0815
0.0815
free energy = -0.204418182696E+03 energy without entropy= -0.204343703176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3479895E-01 (-0.1250537E-01)
number of electron 97.9999927 magnetization
augmentation part 10.3317462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
0.3523 0.0659
free energy = -0.204383383743E+03 energy without entropy= -0.204278023938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9191964E-02 (-0.2026356E-02)
number of electron 97.9999928 magnetization
augmentation part 10.3168834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4067
1.0555 0.0638 0.1009
free energy = -0.204392575707E+03 energy without entropy= -0.204273971807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1523606E-02 (-0.8318191E-03)
number of electron 97.9999927 magnetization
augmentation part 10.3241113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
1.4099 0.8599 0.0636 0.1000
free energy = -0.204391052100E+03 energy without entropy= -0.204279189045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8103651E-03 (-0.4190478E-03)
number of electron 97.9999927 magnetization
augmentation part 10.3231066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
1.9891 1.0207 0.0636 0.1000 0.2680
free energy = -0.204391862465E+03 energy without entropy= -0.204282662956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2750771E-03 (-0.2751293E-03)
number of electron 97.9999927 magnetization
augmentation part 10.3231644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.0986 1.0201 0.6009 0.0636 0.1000 0.2627
free energy = -0.204391587388E+03 energy without entropy= -0.204280971168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8966593E-04 (-0.2739395E-04)
number of electron 97.9999927 magnetization
augmentation part 10.3230836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
2.2369 1.0344 1.0344 0.0636 0.1000 0.2967 0.2636
free energy = -0.204391677054E+03 energy without entropy= -0.204280375272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1611760E-05 (-0.4500794E-05)
number of electron 97.9999927 magnetization
augmentation part 10.3230836 magnetization
free energy = -0.204391678666E+03 energy without entropy= -0.204280599154E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8728 2 -72.8955 3 -72.7484 4 -72.7569 5 -73.0111
6 -58.8227 7 -58.5954 8 -58.6686 9 -58.6544 10 -58.5587
11 -58.5892 12 -58.8390 13 -58.8350 14 -41.4960 15 -41.7141
16 -41.4096 17 -41.3398 18 -41.3030 19 -41.2562 20 -41.9296
21 -39.6418 22 -41.5040 23 -41.2867 24 -41.3692 25 -41.3386
26 -41.5115 27 -41.2185 28 -41.4860 29 -41.3345 30 -41.1123
31 -41.2083 32 -41.4316 33 -41.3742 34 -41.5762 35 -41.7466
36 -41.7100 37 -41.7396 38 -41.5333 39 -41.7381 40 -78.8362
E-fermi : -4.4552 XC(G=0): -1.3615 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7200 2.00000
2 -25.5145 2.00000
3 -25.4274 2.00000
4 -25.3608 2.00000
5 -25.2232 2.00000
6 -22.5165 2.00000
7 -21.9886 2.00000
8 -21.7464 2.00000
9 -21.6395 2.00000
10 -21.4682 2.00000
11 -17.3003 2.00000
12 -17.1186 2.00000
13 -16.9850 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3128.72482 1716.11803 2350.34925 -198.93381 -210.09778 -246.11749
Hartree 4490.84434 3154.38574 3680.44041 -146.43248 -135.45555 -246.05878
E(xc) -386.05676 -386.21565 -385.67224 -0.17787 -0.21557 -0.09967
Local -8689.25600 -5960.07221 -7101.63287 343.03901 339.88388 490.15248
n-local -115.88256 -115.87649 -112.52823 0.36073 -0.53548 6.24237
augment 192.80722 194.41835 192.92982 -0.20833 -0.14622 -0.40892
Kinetic 1363.46402 1380.25074 1359.03694 1.98859 6.49526 -4.96354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2470595 -4.8836237 -4.9690569 -0.3641478 -0.0714580 -1.2535482
in kB -1.5414415 -2.3183500 -2.3589067 -0.1728679 -0.0339225 -0.5950834
external PRESSURE = -2.0728994 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
-----------------------------------------------------------------------------------------------
-.101E+02 -.356E+02 -.394E+02 0.106E+02 0.344E+02 0.372E+02 -.509E+00 0.123E+01 0.223E+01 0.857E-02 0.105E-01 -.146E-02
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0.829E+02 -.970E+01 0.272E+02 -.875E+02 0.878E+01 -.295E+02 0.460E+01 0.890E+00 0.240E+01 -.110E-02 0.492E-03 -.258E-03
0.439E+02 -.470E+02 -.628E+02 -.451E+02 0.489E+02 0.676E+02 0.116E+01 -.189E+01 -.483E+01 -.675E-03 0.297E-03 0.240E-03
0.313E+02 -.160E+01 -.834E+02 -.318E+02 0.351E+01 0.883E+02 0.490E+00 -.194E+01 -.488E+01 -.100E-02 0.346E-03 0.767E-03
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0.759E+02 0.484E+02 -.557E+01 -.806E+02 -.506E+02 0.440E+01 0.465E+01 0.220E+01 0.116E+01 -.140E-02 -.203E-03 0.495E-03
0.312E+03 0.174E+03 0.324E+03 -.308E+03 -.184E+03 -.357E+03 -.367E+01 0.103E+02 0.324E+02 -.241E-02 -.741E-02 0.136E-02
-----------------------------------------------------------------------------------------------
0.184E+02 -.200E+02 -.278E+02 -.227E-12 -.227E-12 0.455E-12 -.184E+02 0.200E+02 0.278E+02 0.278E-01 0.225E-01 -.357E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05732 7.28677 7.21695 0.030448 -0.006370 -0.024989
8.38636 9.15776 6.40330 0.019802 -0.020608 -0.012367
8.53049 7.19746 9.22948 0.019547 -0.002482 -0.006957
9.39443 5.84683 6.49097 0.008713 0.005903 -0.021513
4.89055 7.14149 8.21865 0.010978 0.019738 0.062137
9.66257 9.82341 6.54725 0.017953 0.001173 0.003290
7.61112 9.57976 5.25320 0.007427 -0.007786 -0.008799
9.97459 7.26241 9.46015 -0.010115 -0.016693 -0.009024
7.81418 7.94455 10.25527 -0.020796 -0.003569 -0.052249
9.34408 5.79126 5.03535 0.048782 -0.032960 -0.016397
9.20295 4.52955 7.08762 0.017347 0.007238 -0.007242
4.08870 8.31589 8.18517 -0.042109 0.020845 0.051939
4.51578 6.14687 9.16358 -0.022629 0.016328 0.045782
9.53354 10.92276 6.55286 -0.015251 0.005582 0.010213
10.14950 9.53762 7.49100 0.011848 0.007277 -0.007291
10.36309 9.58350 5.71887 0.020313 0.027889 -0.004517
7.42236 10.66984 5.29544 0.001847 -0.000464 0.014896
6.64729 9.05209 5.22942 0.022788 -0.007989 -0.014257
8.12825 9.37517 4.29169 0.017915 0.024343 -0.012218
5.72130 6.75966 6.86973 -0.016667 0.043103 0.032299
2.83284 5.65882 5.44900 0.003339 0.017054 0.035691
10.52310 6.76132 8.64880 0.017082 -0.010177 0.010120
10.35747 8.30153 9.55268 0.008784 -0.004175 0.008207
10.22126 6.74457 10.40640 -0.015341 -0.017880 0.007397
8.02200 7.48163 11.23996 -0.026547 0.003980 -0.029558
6.72866 7.91334 10.08972 -0.009583 -0.016480 -0.059199
8.12593 9.00821 10.33219 -0.028541 0.006175 -0.045946
9.38146 6.80664 4.61291 0.063672 -0.002016 -0.033967
10.20694 5.22297 4.64263 0.021421 -0.026134 0.006590
8.41788 5.30598 4.66555 0.030902 -0.000780 -0.036285
8.29358 4.01791 6.70712 0.015406 -0.001608 0.003689
9.12185 4.60643 8.18223 0.036990 0.009745 -0.014536
10.06546 3.87818 6.85272 0.023719 0.002118 -0.022383
4.59373 9.10124 7.60123 -0.047845 0.008348 0.013628
3.11050 8.12360 7.68768 -0.036679 -0.029820 0.033847
3.84885 8.70083 9.19880 -0.043809 0.026521 0.013764
4.41008 6.56575 10.18836 -0.052474 -0.026753 0.028551
5.26232 5.33846 9.17947 -0.048463 0.000413 0.022601
3.52899 5.69172 8.92140 -0.046590 0.020192 -0.006269
6.48431 6.67794 6.20030 0.006417 -0.039221 0.041324
-----------------------------------------------------------------------------------
total drift: 0.013439 0.011061 -0.004519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.3916786659 eV
energy without entropy= -204.2805991538 energy(sigma->0) = -204.35465216
d Force = 0.9698384E-02[ 0.937E-02, 0.100E-01] d Energy = 0.9731852E-02-0.335E-04
d Force = 0.2132992E+01[ 0.217E+01, 0.209E+01] d Ewald = 0.2132993E+01-0.881E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.366E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.3844
eigenvalue spectrum of G is 23.4807 23.4807 10.5674 10.5674 2.9527 2.9527 0.6626 1.1229 1.1229 0.8885
0.8885 0.4170 0.4170 0.6228 0.6228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6532973E-02 (-0.4471237E+00)
number of electron 97.9999934 magnetization
augmentation part 10.3235572 magnetization
free energy = -0.204398210027E+03 energy without entropy= -0.204285265061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3159984E-01 (-0.1522518E-01)
number of electron 97.9999936 magnetization
augmentation part 10.2938052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0935
0.0935
free energy = -0.204429809863E+03 energy without entropy= -0.204353417587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3139203E-01 (-0.1873874E-01)
number of electron 97.9999934 magnetization
augmentation part 10.3343130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
0.5213 0.0659
free energy = -0.204398417837E+03 energy without entropy= -0.204292944625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1162954E-01 (-0.5318494E-02)
number of electron 97.9999934 magnetization
augmentation part 10.3106726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
1.0301 0.0636 0.0998
free energy = -0.204410047373E+03 energy without entropy= -0.204285907167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6821031E-02 (-0.2951572E-02)
number of electron 97.9999934 magnetization
augmentation part 10.3244311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
1.3847 0.8451 0.0631 0.0981
free energy = -0.204403226342E+03 energy without entropy= -0.204290970771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2346681E-02 (-0.9610123E-03)
number of electron 97.9999934 magnetization
augmentation part 10.3227003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
2.0701 1.0075 0.0631 0.0979 0.2667
free energy = -0.204405573023E+03 energy without entropy= -0.204296551728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5263474E-03 (-0.6280018E-03)
number of electron 97.9999934 magnetization
augmentation part 10.3228868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.1671 1.0070 0.5743 0.0631 0.0979 0.2615
free energy = -0.204405046675E+03 energy without entropy= -0.204294334320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1738805E-03 (-0.5699560E-04)
number of electron 97.9999934 magnetization
augmentation part 10.3227593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.2672 1.0031 1.0031 0.0631 0.0979 0.2652 0.2961
free energy = -0.204405220556E+03 energy without entropy= -0.204293482553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1135018E-05 (-0.8762459E-05)
number of electron 97.9999934 magnetization
augmentation part 10.3227593 magnetization
free energy = -0.204405221691E+03 energy without entropy= -0.204293789269E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8694 2 -72.8992 3 -72.7476 4 -72.7566 5 -73.0097
6 -58.8260 7 -58.6027 8 -58.6684 9 -58.6507 10 -58.5608
11 -58.5873 12 -58.8364 13 -58.8305 14 -41.4966 15 -41.7193
16 -41.4126 17 -41.3427 18 -41.3134 19 -41.2610 20 -41.9312
21 -39.6429 22 -41.4995 23 -41.2839 24 -41.3723 25 -41.3389
26 -41.4980 27 -41.2167 28 -41.4775 29 -41.3415 30 -41.1128
31 -41.2044 32 -41.4327 33 -41.3720 34 -41.5708 35 -41.7389
36 -41.7207 37 -41.7440 38 -41.5307 39 -41.7294 40 -78.8395
E-fermi : -4.4560 XC(G=0): -1.3639 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7192 2.00000
2 -25.5113 2.00000
3 -25.4274 2.00000
4 -25.3560 2.00000
5 -25.2221 2.00000
6 -22.5139 2.00000
7 -21.9838 2.00000
8 -21.7467 2.00000
9 -21.6400 2.00000
10 -21.4709 2.00000
11 -17.2919 2.00000
12 -17.1225 2.00000
13 -16.9862 2.00000
14 -16.9029 2.00000
15 -14.8820 2.00000
16 -14.4408 2.00000
17 -14.4052 2.00000
18 -14.3471 2.00000
19 -12.3428 2.00000
20 -11.2557 2.00000
21 -11.1305 2.00000
22 -10.9500 2.00000
23 -10.7720 2.00000
24 -10.7527 2.00000
25 -10.6325 2.00000
26 -10.5917 2.00000
27 -10.4650 2.00000
28 -10.4182 2.00000
29 -10.3742 2.00000
30 -10.2452 2.00000
31 -9.7137 2.00000
32 -9.1940 2.00000
33 -9.0787 2.00000
34 -9.0224 2.00000
35 -8.9743 2.00000
36 -8.8582 2.00000
37 -8.6934 2.00000
38 -8.5463 2.00000
39 -8.4363 2.00000
40 -8.3438 2.00000
41 -7.5067 2.00000
42 -7.2106 2.00000
43 -7.1298 2.00000
44 -5.9182 2.00000
45 -5.6340 2.00000
46 -4.8487 2.01796
47 -4.6379 2.02591
48 -4.5507 1.71053
49 -4.4769 1.17596
50 -4.4643 1.06963
51 -1.4322 -0.00000
52 -0.4141 -0.00000
53 -0.0277 -0.00000
54 0.0975 -0.00000
55 0.1500 -0.00000
56 0.3030 -0.00000
57 0.3691 -0.00000
58 0.5589 -0.00000
59 0.6891 -0.00000
60 0.7201 -0.00000
61 0.7529 -0.00000
62 0.9480 0.00000
63 0.9613 0.00000
64 0.9861 0.00000
65 1.0506 0.00000
66 1.0838 0.00000
67 1.2056 0.00000
68 1.2683 0.00000
69 1.3273 0.00000
70 1.3545 0.00000
71 1.4425 0.00000
72 1.4727 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
-24.971 0.039 0.000 0.015 -0.002 7.532 -0.019 -0.000
0.039 -24.927 0.003 0.008 -0.005 -0.019 7.511 -0.001
0.000 0.003 -24.935 0.033 0.024 -0.000 -0.001 7.515
0.015 0.008 0.033 -24.971 0.051 -0.007 -0.004 -0.016
-0.002 -0.005 0.024 0.051 -24.971 0.001 0.002 -0.012
7.532 -0.019 -0.000 -0.007 0.001 2.433 0.008 -0.001
-0.019 7.511 -0.001 -0.004 0.002 0.008 2.442 0.001
-0.000 -0.001 7.515 -0.016 -0.012 -0.001 0.001 2.440
-0.007 -0.004 -0.016 7.532 -0.024 0.002 0.001 0.006
0.001 0.002 -0.012 -0.024 7.532 -0.000 -0.001 0.004
0.000 0.001 0.001 0.003 -0.000 -0.000 -0.002 -0.002
-0.001 -0.002 -0.004 -0.010 0.003 0.000 0.003 0.004
-0.001 0.005 -0.002 -0.000 -0.003 -0.000 0.001 -0.000
-0.000 0.003 0.007 -0.001 0.000 0.000 -0.001 -0.005
0.002 -0.000 0.001 0.005 -0.001 0.002 0.000 -0.001
-0.001 0.007 -0.002 -0.000 -0.005 -0.001 0.002 -0.000
-0.000 0.004 0.012 -0.002 0.000 0.000 -0.001 -0.009
0.003 -0.000 0.001 0.007 -0.003 0.004 0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.000 0.017 -0.003 0.001 0.006 0.002 0.001 0.001 0.081 -0.013 -0.122 -0.047
-0.001 2.003 0.000 -0.000 0.001 -0.003 0.015 -0.001 0.002 0.006 0.002 0.001 -0.148 -0.013 -0.014 0.091
-0.000 0.000 2.003 0.000 -0.000 0.001 -0.001 0.019 0.004 0.002 0.001 0.003 0.014 0.131 0.013 -0.008
0.001 -0.000 0.000 2.004 0.001 0.006 0.002 0.004 0.017 0.006 0.003 0.008 -0.012 0.030 -0.141 0.008
0.000 0.001 -0.000 0.001 2.003 0.002 0.006 0.002 0.006 0.016 -0.000 -0.003 -0.082 0.004 -0.074 0.050
0.017 -0.003 0.001 0.006 0.002 0.101 -0.018 0.011 0.035 0.000 0.007 0.001 0.190 -0.037 -0.326 -0.059
-0.003 0.015 -0.001 0.002 0.006 -0.018 0.097 -0.007 0.017 0.035 0.012 -0.003 -0.344 -0.017 -0.056 0.111
0.001 -0.001 0.019 0.004 0.002 0.011 -0.007 0.118 0.034 0.015 0.027 0.001 -0.007 0.439 0.020 0.006
0.006 0.002 0.004 0.017 0.006 0.035 0.017 0.034 0.087 0.045 0.056 0.008 -0.032 0.070 -0.355 0.017
0.002 0.006 0.002 0.006 0.016 0.000 0.035 0.015 0.045 0.102 -0.008 -0.001 -0.279 0.026 -0.235 0.095
0.001 0.002 0.001 0.003 -0.000 0.007 0.012 0.027 0.056 -0.008 1.690 0.099 -0.032 -0.092 0.038 0.016
0.001 0.001 0.003 0.008 -0.003 0.001 -0.003 0.001 0.008 -0.001 0.099 0.013 -0.005 -0.024 -0.001 0.004
0.081 -0.148 0.014 -0.012 -0.082 0.190 -0.344 -0.007 -0.032 -0.279 -0.032 -0.005 3.904 0.027 0.084 -1.231
-0.013 -0.013 0.131 0.030 0.004 -0.037 -0.017 0.439 0.070 0.026 -0.092 -0.024 0.027 4.127 0.717 -0.006
-0.122 -0.014 0.013 -0.141 -0.074 -0.326 -0.056 0.020 -0.355 -0.235 0.038 -0.001 0.084 0.717 3.581 -0.038
-0.047 0.091 -0.008 0.008 0.050 -0.059 0.111 0.006 0.017 0.095 0.016 0.004 -1.231 -0.006 -0.038 0.412
0.008 0.010 -0.078 -0.017 -0.002 0.016 0.017 -0.137 -0.012 -0.004 0.055 0.010 -0.006 -1.331 -0.295 0.006
0.075 0.008 -0.007 0.088 0.044 0.103 0.019 -0.006 0.109 0.072 -0.014 0.001 -0.039 -0.295 -1.135 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3133.66835 1715.79189 2341.49460 -200.97014 -207.69142 -254.56764
Hartree 4494.91529 3153.59765 3673.05013 -148.27215 -133.76439 -253.45014
E(xc) -386.04696 -386.21052 -385.67620 -0.17737 -0.21195 -0.10036
Local -8698.40135 -5958.92109 -7085.37384 346.77255 335.96613 505.95656
n-local -115.79531 -115.79941 -112.52055 0.38835 -0.52593 6.15039
augment 192.80990 194.40916 192.93335 -0.19948 -0.15628 -0.39821
Kinetic 1363.48318 1380.05685 1359.10116 2.06831 6.34687 -4.75410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2590330 -4.9676192 -4.8834908 -0.3899386 -0.0369674 -1.1635113
in kB -1.5471256 -2.3582243 -2.3182869 -0.1851113 -0.0175491 -0.5523412
external PRESSURE = -2.0745456 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.363E+02 -.352E+02 0.113E+02 0.350E+02 0.330E+02 -.457E+00 0.126E+01 0.215E+01 -.197E-03 0.149E-01 -.991E-02
-.215E+02 -.243E+03 0.587E+02 0.144E+02 0.239E+03 -.476E+02 0.714E+01 0.372E+01 -.112E+02 0.632E-02 0.525E-02 -.807E-02
-.332E+02 0.749E+02 -.242E+03 0.257E+02 -.932E+02 0.239E+03 0.751E+01 0.183E+02 0.282E+01 -.201E-02 0.565E-02 -.888E-02
-.256E+03 0.139E+03 0.689E+02 0.271E+03 -.126E+03 -.598E+02 -.145E+02 -.130E+02 -.911E+01 0.205E-01 -.258E-02 -.101E-01
0.125E+03 0.210E+02 -.686E+01 -.104E+03 -.239E+02 -.867E+01 -.210E+02 0.292E+01 0.156E+02 -.161E-02 0.840E-02 0.106E-01
-.203E+03 -.207E+03 0.219E+02 0.206E+03 0.208E+03 -.219E+02 -.290E+01 -.174E+01 -.360E-01 0.882E-04 0.355E-02 -.386E-02
0.932E+02 -.178E+03 0.214E+03 -.955E+02 0.179E+03 -.217E+03 0.238E+01 -.907E+00 0.295E+01 0.341E-02 0.401E-02 -.433E-02
-.246E+03 0.431E+01 -.164E+03 0.249E+03 -.422E+01 0.165E+03 -.324E+01 -.812E-01 -.640E+00 0.274E-02 -.401E-02 -.529E-02
0.616E+02 -.996E+02 -.255E+03 -.632E+02 0.101E+03 0.258E+03 0.156E+01 -.183E+01 -.236E+01 -.737E-02 0.163E-02 -.616E-02
-.998E+02 0.960E+02 0.267E+03 0.993E+02 -.967E+02 -.270E+03 0.519E+00 0.724E+00 0.331E+01 0.123E-01 -.487E-02 -.104E-01
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0.192E+03 -.160E+03 -.142E+02 -.193E+03 0.163E+03 0.140E+02 0.134E+01 -.251E+01 0.178E+00 -.749E-02 0.179E-02 0.611E-02
0.139E+03 0.155E+03 -.146E+03 -.139E+03 -.157E+03 0.148E+03 0.373E+00 0.231E+01 -.174E+01 -.973E-02 0.375E-02 0.465E-02
-.200E+02 -.951E+02 0.151E+01 0.194E+02 0.100E+03 -.144E+01 0.614E+00 -.538E+01 -.595E-01 0.773E-04 -.345E-03 -.687E-03
-.672E+02 -.315E+02 -.473E+02 0.697E+02 0.301E+02 0.521E+02 -.253E+01 0.136E+01 -.478E+01 -.348E-05 0.116E-02 -.151E-02
-.747E+02 -.207E+02 0.566E+02 0.781E+02 0.196E+02 -.606E+02 -.339E+01 0.112E+01 0.395E+01 -.614E-03 0.594E-03 -.160E-03
0.253E+02 -.909E+02 0.266E+02 -.262E+02 0.962E+02 -.263E+02 0.983E+00 -.530E+01 -.195E+00 0.509E-03 0.265E-03 -.577E-03
0.737E+02 -.134E+02 0.478E+02 -.786E+02 0.106E+02 -.480E+02 0.498E+01 0.276E+01 0.185E+00 -.231E-03 0.567E-03 -.117E-02
-.185E+02 -.180E+02 0.930E+02 0.210E+02 0.171E+02 -.976E+02 -.242E+01 0.960E+00 0.464E+01 0.139E-03 0.466E-03 -.168E-03
0.927E+02 0.186E+02 -.598E+01 -.977E+02 -.181E+02 0.101E+02 0.492E+01 -.472E+00 -.409E+01 0.692E-04 -.964E-04 -.157E-02
0.230E+02 0.131E+02 0.184E+02 -.230E+02 -.131E+02 -.183E+02 -.226E-01 0.103E-01 0.275E-01 -.827E-03 -.320E-03 -.139E-02
-.852E+02 0.301E+02 0.596E+01 0.881E+02 -.327E+02 -.100E+02 -.287E+01 0.258E+01 0.411E+01 0.923E-03 -.627E-03 -.914E-03
-.635E+02 -.633E+02 -.368E+02 0.654E+02 0.682E+02 0.372E+02 -.187E+01 -.493E+01 -.469E+00 0.124E-02 0.118E-02 -.676E-03
-.493E+02 0.342E+02 -.805E+02 0.506E+02 -.368E+02 0.851E+02 -.125E+01 0.256E+01 -.462E+01 0.133E-02 -.118E-02 0.585E-03
-.404E+01 0.159E+02 -.964E+02 0.499E+01 -.182E+02 0.101E+03 -.964E+00 0.224E+01 -.483E+01 -.566E-03 -.494E-03 0.152E-02
0.629E+02 -.175E+02 -.464E+02 -.684E+02 0.174E+02 0.455E+02 0.553E+01 0.160E+00 0.805E+00 -.474E-03 0.760E-03 -.184E-03
-.102E+02 -.826E+02 -.487E+02 0.116E+02 0.877E+02 0.491E+02 -.145E+01 -.510E+01 -.394E+00 -.667E-03 0.161E-02 -.523E-03
-.293E+02 -.362E+02 0.786E+02 0.296E+02 0.412E+02 -.809E+02 -.217E+00 -.506E+01 0.223E+01 0.124E-02 0.144E-03 -.146E-02
-.663E+02 0.467E+02 0.590E+02 0.706E+02 -.496E+02 -.610E+02 -.424E+01 0.280E+01 0.197E+01 0.223E-03 0.320E-03 -.289E-03
0.383E+02 0.529E+02 0.716E+02 -.429E+02 -.552E+02 -.735E+02 0.457E+01 0.231E+01 0.181E+01 0.844E-03 -.859E-03 -.197E-02
0.426E+02 0.833E+02 0.185E+02 -.470E+02 -.858E+02 -.203E+02 0.441E+01 0.247E+01 0.181E+01 0.507E-03 -.168E-02 -.139E-02
-.131E+02 0.567E+02 -.706E+02 0.127E+02 -.563E+02 0.762E+02 0.409E+00 -.331E+00 -.559E+01 0.176E-02 -.113E-02 0.546E-03
-.627E+02 0.767E+02 0.815E+01 0.669E+02 -.800E+02 -.929E+01 -.421E+01 0.322E+01 0.112E+01 0.152E-02 -.385E-03 -.842E-03
0.147E+02 -.734E+02 0.277E+02 -.122E+02 0.774E+02 -.306E+02 -.252E+01 -.398E+01 0.299E+01 -.366E-03 0.131E-02 -.244E-03
0.828E+02 -.925E+01 0.271E+02 -.874E+02 0.830E+01 -.294E+02 0.459E+01 0.928E+00 0.238E+01 -.114E-02 0.389E-03 0.262E-03
0.439E+02 -.471E+02 -.627E+02 -.451E+02 0.490E+02 0.675E+02 0.117E+01 -.190E+01 -.483E+01 -.956E-03 -.182E-03 -.318E-05
0.314E+02 -.135E+01 -.833E+02 -.320E+02 0.324E+01 0.883E+02 0.507E+00 -.191E+01 -.489E+01 -.147E-02 0.594E-03 0.383E-03
-.877E+01 0.764E+02 -.279E+02 0.125E+02 -.805E+02 0.280E+02 -.379E+01 0.415E+01 -.727E-01 -.753E-03 -.668E-03 0.738E-03
0.759E+02 0.481E+02 -.517E+01 -.806E+02 -.503E+02 0.398E+01 0.464E+01 0.217E+01 0.119E+01 -.150E-02 0.203E-03 0.572E-03
0.313E+03 0.176E+03 0.322E+03 -.310E+03 -.186E+03 -.354E+03 -.344E+01 0.107E+02 0.324E+02 -.505E-02 -.116E-01 0.872E-02
-----------------------------------------------------------------------------------------------
0.185E+02 -.203E+02 -.275E+02 -.114E-12 0.000E+00 -.568E-13 -.185E+02 0.203E+02 0.275E+02 0.234E-01 0.194E-01 -.513E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06315 7.28483 7.21241 0.022364 -0.021324 -0.013208
8.39127 9.15569 6.39964 0.027869 -0.007472 -0.016113
8.52866 7.19525 9.22575 0.013656 -0.005636 -0.018167
9.40250 5.84737 6.48747 0.011768 -0.015722 -0.015270
4.89180 7.14796 8.23045 -0.014386 0.031567 0.069862
9.66568 9.82521 6.54704 -0.001936 0.005468 -0.002751
7.61431 9.58052 5.25160 0.012485 -0.003350 -0.002652
9.97178 7.25938 9.45759 0.017464 -0.002818 -0.024403
7.80930 7.94379 10.24769 -0.041864 0.006314 -0.050939
9.35284 5.78791 5.03210 0.018214 0.017641 -0.029743
9.20857 4.53046 7.08555 0.015248 0.008652 -0.021912
4.08205 8.31790 8.19218 -0.025102 -0.002238 0.010890
4.50921 6.14892 9.16852 -0.029408 0.018837 0.019186
9.53251 10.92434 6.55507 -0.013866 -0.002710 0.009998
10.15185 9.53919 7.49084 0.015433 0.004112 -0.002790
10.36817 9.58989 5.71914 0.019983 0.026209 -0.004971
7.42331 10.67022 5.29808 0.001868 -0.005311 0.014635
6.65140 9.05141 5.22705 0.018965 -0.010099 -0.016480
8.13120 9.38087 4.28897 0.017094 0.022836 -0.012300
5.72441 6.75948 6.88297 -0.013686 0.043979 0.027208
2.83714 5.66447 5.46064 0.001711 0.017180 0.035113
10.52022 6.75846 8.64524 0.012681 -0.002926 0.025726
10.35523 8.29879 9.54947 0.007609 -0.014492 0.012467
10.21895 6.74119 10.40294 -0.012890 -0.021470 0.020964
8.01494 7.48385 11.23401 -0.022672 0.002379 -0.024570
6.72367 7.91047 10.07918 0.009103 -0.016477 -0.058656
8.11876 9.00833 10.32250 -0.025796 0.004442 -0.045049
9.39405 6.80312 4.60682 0.061957 -0.030795 -0.022782
10.21285 5.21596 4.64073 0.040199 -0.037605 0.002588
8.42451 5.30531 4.66335 0.037188 0.000786 -0.037142
8.29701 4.02155 6.70634 0.019764 -0.002171 0.006763
9.12912 4.60824 8.17993 0.035756 0.009665 -0.006446
10.06895 3.87649 6.84963 0.021194 0.007232 -0.021608
4.58242 9.10413 7.60519 -0.051846 0.002680 0.019195
3.10398 8.11708 7.69664 -0.022296 -0.027858 0.038179
3.84091 8.70475 9.20390 -0.049086 0.033936 0.035564
4.40016 6.56258 10.19468 -0.051802 -0.020523 0.037226
5.25321 5.33863 9.18360 -0.042188 -0.005165 0.023901
3.52138 5.69865 8.91970 -0.034822 0.025107 -0.006648
6.48421 6.66908 6.21052 -0.005927 -0.032860 0.045135
-----------------------------------------------------------------------------------
total drift: 0.006906 0.002851 0.003686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4052216908 eV
energy without entropy= -204.2937892695 energy(sigma->0) = -204.36807755
d Force = 0.1351583E-01[ 0.131E-01, 0.140E-01] d Energy = 0.1354302E-01-0.272E-04
d Force = 0.4237274E+01[ 0.430E+01, 0.417E+01] d Ewald = 0.4237282E+01-0.769E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.357E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.9365
eigenvalue spectrum of G is 20.9067 20.9067 9.6677 9.6677 3.1858 3.1858 1.3219 1.3219 0.9484 0.9484
0.0316 0.1301 0.2770 0.7738 0.7738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5584310E-02 (-0.8111129E+00)
number of electron 97.9999966 magnetization
augmentation part 10.3238347 magnetization
free energy = -0.204410804866E+03 energy without entropy= -0.204296277213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7396705E-01 (-0.2832997E-01)
number of electron 97.9999969 magnetization
augmentation part 10.2796779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0927
0.0927
free energy = -0.204484771917E+03 energy without entropy= -0.204445060159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7465453E-01 (-0.4011652E-01)
number of electron 97.9999966 magnetization
augmentation part 10.3391899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
0.4456 0.0684
free energy = -0.204410117384E+03 energy without entropy= -0.204309064262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2026585E-01 (-0.9748112E-02)
number of electron 97.9999966 magnetization
augmentation part 10.3076155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4015
1.0389 0.0654 0.1003
free energy = -0.204430383238E+03 energy without entropy= -0.204304186305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9844550E-02 (-0.5277761E-02)
number of electron 97.9999967 magnetization
augmentation part 10.3248262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5523
1.3254 0.7199 0.0650 0.0987
free energy = -0.204420538689E+03 energy without entropy= -0.204307242448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3030369E-02 (-0.1689686E-02)
number of electron 97.9999966 magnetization
augmentation part 10.3226761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
2.0675 1.0065 0.0650 0.0987 0.2725
free energy = -0.204423569058E+03 energy without entropy= -0.204314898861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6291739E-03 (-0.9707576E-03)
number of electron 97.9999967 magnetization
augmentation part 10.3229356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
2.1480 1.0120 0.4850 0.0650 0.0987 0.2670
free energy = -0.204422939884E+03 energy without entropy= -0.204312116572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1433876E-03 (-0.1082238E-03)
number of electron 97.9999967 magnetization
augmentation part 10.3226825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.2662 1.0308 1.0308 0.0650 0.0987 0.2696 0.2966
free energy = -0.204423083272E+03 energy without entropy= -0.204310986923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2633263E-04 (-0.1162111E-04)
number of electron 97.9999967 magnetization
augmentation part 10.3227625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
2.3392 1.2367 1.2367 0.8160 0.0650 0.0987 0.2716 0.2962
free energy = -0.204423109604E+03 energy without entropy= -0.204311225040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1129756E-04 (-0.2513593E-05)
number of electron 97.9999967 magnetization
augmentation part 10.3226780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
2.4815 1.5448 1.2188 0.9317 0.9317 0.0650 0.0987 0.2710 0.2967
free energy = -0.204423120902E+03 energy without entropy= -0.204311208598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7101853E-05 (-0.4674482E-06)
number of electron 97.9999967 magnetization
augmentation part 10.3226780 magnetization
free energy = -0.204423128004E+03 energy without entropy= -0.204311149808E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8641 2 -72.9038 3 -72.7468 4 -72.7532 5 -73.0084
6 -58.8313 7 -58.6119 8 -58.6673 9 -58.6438 10 -58.5648
11 -58.5844 12 -58.8338 13 -58.8246 14 -41.5003 15 -41.7207
16 -41.4134 17 -41.3484 18 -41.3250 19 -41.2674 20 -41.9397
21 -39.6429 22 -41.5076 23 -41.2855 24 -41.3672 25 -41.3299
26 -41.4944 27 -41.2128 28 -41.4892 29 -41.3367 30 -41.1170
31 -41.2007 32 -41.4285 33 -41.3715 34 -41.5679 35 -41.7332
36 -41.7192 37 -41.7450 38 -41.5194 39 -41.7204 40 -78.8456
E-fermi : -4.4560 XC(G=0): -1.3654 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7176 2.00000
2 -25.5064 2.00000
3 -25.4267 2.00000
4 -25.3489 2.00000
5 -25.2197 2.00000
6 -22.5135 2.00000
7 -21.9830 2.00000
8 -21.7466 2.00000
9 -21.6423 2.00000
10 -21.4722 2.00000
11 -17.2823 2.00000
12 -17.1278 2.00000
13 -16.9896 2.00000
14 -16.9035 2.00000
15 -14.8825 2.00000
16 -14.4400 2.00000
17 -14.4036 2.00000
18 -14.3477 2.00000
19 -12.3446 2.00000
20 -11.2511 2.00000
21 -11.1352 2.00000
22 -10.9463 2.00000
23 -10.7662 2.00000
24 -10.7527 2.00000
25 -10.6362 2.00000
26 -10.5941 2.00000
27 -10.4657 2.00000
28 -10.4172 2.00000
29 -10.3766 2.00000
30 -10.2440 2.00000
31 -9.7179 2.00000
32 -9.1847 2.00000
33 -9.0748 2.00000
34 -9.0240 2.00000
35 -8.9741 2.00000
36 -8.8569 2.00000
37 -8.6863 2.00000
38 -8.5527 2.00000
39 -8.4430 2.00000
40 -8.3468 2.00000
41 -7.5080 2.00000
42 -7.2121 2.00000
43 -7.1253 2.00000
44 -5.9227 2.00000
45 -5.6422 2.00000
46 -4.8530 2.01679
47 -4.6366 2.02376
48 -4.5515 1.71513
49 -4.4757 1.16568
50 -4.4653 1.07864
51 -1.4091 -0.00000
52 -0.4139 -0.00000
53 -0.0232 -0.00000
54 0.0997 -0.00000
55 0.1490 -0.00000
56 0.3028 -0.00000
57 0.3669 -0.00000
58 0.5632 -0.00000
59 0.6896 -0.00000
60 0.7207 -0.00000
61 0.7581 -0.00000
62 0.9489 0.00000
63 0.9621 0.00000
64 0.9860 0.00000
65 1.0466 0.00000
66 1.0838 0.00000
67 1.2055 0.00000
68 1.2666 0.00000
69 1.3280 0.00000
70 1.3544 0.00000
71 1.4454 0.00000
72 1.4714 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
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0.038 -24.924 0.003 0.009 -0.004 -0.018 7.509 -0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3140.74079 1715.43233 2328.96501 -203.87561 -204.66965 -265.28496
Hartree 4500.60720 3152.01582 3662.95692 -150.82552 -131.48073 -263.08872
E(xc) -386.03971 -386.20818 -385.69013 -0.17736 -0.20811 -0.09907
Local -8711.31515 -5956.75261 -7062.91912 352.05767 330.86275 526.31260
n-local -115.73695 -115.75302 -112.51287 0.40913 -0.51321 6.02308
augment 192.81114 194.39894 192.94040 -0.18084 -0.17546 -0.38397
Kinetic 1363.52781 1379.78638 1359.26041 2.22614 6.15327 -4.50455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2970012 -4.9724765 -4.8915081 -0.3663810 -0.0311320 -1.0255973
in kB -1.5651498 -2.3605301 -2.3220928 -0.1739281 -0.0147789 -0.4868708
external PRESSURE = -2.0825909 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.185E+02 -.208E+02 -.272E+02 0.171E-12 -.256E-12 -.568E-13 -.185E+02 0.208E+02 0.272E+02 0.581E-02 0.852E-02 -.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.07067 7.28154 7.20658 0.001117 -0.015159 -0.012228
8.39818 9.15271 6.39455 0.018763 -0.010480 -0.017914
8.52706 7.19257 9.22029 0.013813 0.002557 -0.023247
9.41202 5.84734 6.48258 0.018715 -0.005999 -0.027917
4.89286 7.15735 8.24756 -0.017668 0.023124 0.066812
9.66918 9.82750 6.54656 0.006021 0.000125 -0.002874
7.61877 9.58131 5.24958 0.013868 -0.001373 -0.002567
9.96963 7.25571 9.45421 0.003467 0.001231 0.018553
7.80222 7.94311 10.23681 0.006401 -0.002130 -0.024765
9.36362 5.78499 5.02696 0.038824 -0.035291 -0.019611
9.21593 4.53169 7.08213 0.013393 -0.001508 -0.007117
4.07326 8.31998 8.20078 -0.036817 0.001517 0.041047
4.49982 6.15183 9.17508 -0.019945 0.014782 0.014156
9.53068 10.92597 6.55804 -0.013679 -0.003515 0.009405
10.15522 9.54111 7.49061 0.011816 0.003398 -0.010539
10.37476 9.59857 5.71921 0.014675 0.025670 -0.000243
7.42457 10.67029 5.30187 0.001422 -0.008088 0.013953
6.65694 9.05006 5.22343 0.020613 -0.010544 -0.017633
8.13541 9.38855 4.28529 0.014908 0.021319 -0.009496
5.72769 6.76254 6.89932 -0.007683 0.034671 0.025915
2.84161 5.67132 5.47476 -0.000643 0.017119 0.034373
10.51782 6.75492 8.64244 0.026117 -0.010446 0.013133
10.35308 8.29489 9.54663 0.013439 -0.011154 0.014680
10.21558 6.73657 10.39974 -0.011464 -0.014210 0.014711
8.00577 7.48670 11.22561 -0.024604 0.007651 -0.032010
6.71810 7.90633 10.06411 -0.010512 -0.016906 -0.066004
8.10934 9.00855 10.30918 -0.025878 0.003391 -0.045007
9.41157 6.79753 4.59874 0.059738 -0.001490 -0.031080
10.22168 5.20608 4.63884 0.018773 -0.018740 0.010272
8.43394 5.30464 4.65874 0.035160 0.003444 -0.042050
8.30187 4.02547 6.70586 0.017731 -0.008694 0.005360
9.13923 4.61083 8.17690 0.035653 0.007152 -0.014984
10.07394 3.87510 6.84500 0.021904 0.007711 -0.022467
4.56700 9.10735 7.61082 -0.044492 0.010114 0.010175
3.09551 8.10812 7.70891 -0.018050 -0.029356 0.035021
3.82952 8.71075 9.21142 -0.046553 0.025978 0.015319
4.38612 6.55800 10.20393 -0.050494 -0.016930 0.033167
5.24068 5.33847 9.18983 -0.043328 0.002591 0.021053
3.51115 5.70802 8.91776 -0.030279 0.027805 -0.011913
6.48368 6.65733 6.22444 -0.024242 -0.019333 0.044560
-----------------------------------------------------------------------------------
total drift: -0.014885 0.005080 0.017519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4231280036 eV
energy without entropy= -204.3111498082 energy(sigma->0) = -204.38580194
d Force = 0.1783807E-01[ 0.171E-01, 0.186E-01] d Energy = 0.1790631E-01-0.682E-04
d Force = 0.5816703E+01[ 0.594E+01, 0.570E+01] d Ewald = 0.5816712E+01-0.912E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.313E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7991
eigenvalue spectrum of G is 22.4776 22.4776 12.5792 12.5792 4.4236 4.4236 1.4559 1.4559 0.0863 1.0691
0.8700 0.8700 0.7752 0.7752 0.6686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6832315E-02 (-0.5901122E+00)
number of electron 97.9999995 magnetization
augmentation part 10.3243700 magnetization
free energy = -0.204429953216E+03 energy without entropy= -0.204315445119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6029314E-01 (-0.1870537E-01)
number of electron 97.9999995 magnetization
augmentation part 10.2827048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0899
0.0899
free energy = -0.204490246355E+03 energy without entropy= -0.204441145031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6407535E-01 (-0.2965988E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3371565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
0.4259 0.0674
free energy = -0.204426171004E+03 energy without entropy= -0.204323232657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1697891E-01 (-0.6357145E-02)
number of electron 97.9999994 magnetization
augmentation part 10.3108995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4118
1.0704 0.0650 0.1000
free energy = -0.204443149917E+03 energy without entropy= -0.204317897821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6673194E-02 (-0.3117219E-02)
number of electron 97.9999995 magnetization
augmentation part 10.3251021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5706
1.3987 0.7201 0.0646 0.0990
free energy = -0.204436476722E+03 energy without entropy= -0.204323051885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2240783E-02 (-0.1374947E-02)
number of electron 97.9999995 magnetization
augmentation part 10.3231223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.0912 0.9946 0.0646 0.0989 0.2677
free energy = -0.204438717506E+03 energy without entropy= -0.204329132168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5752942E-03 (-0.7563614E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3232377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
2.1830 0.9923 0.6467 0.0646 0.0989 0.2637
free energy = -0.204438142211E+03 energy without entropy= -0.204326749771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1994063E-03 (-0.6387518E-04)
number of electron 97.9999995 magnetization
augmentation part 10.3230713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.2795 1.0224 1.0224 0.0646 0.0989 0.2694 0.2941
free energy = -0.204438341618E+03 energy without entropy= -0.204325727969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9139292E-05 (-0.1102948E-04)
number of electron 97.9999995 magnetization
augmentation part 10.3231450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
2.3225 1.2006 1.2006 0.7956 0.0646 0.0989 0.2706 0.2897
free energy = -0.204438332478E+03 energy without entropy= -0.204326158790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1100976E-04 (-0.2308702E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3230963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
2.4652 1.4996 1.2227 0.9270 0.9270 0.0646 0.0989 0.2698 0.2903
free energy = -0.204438343488E+03 energy without entropy= -0.204326159825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6628603E-05 (-0.4877812E-06)
number of electron 97.9999995 magnetization
augmentation part 10.3230963 magnetization
free energy = -0.204438350117E+03 energy without entropy= -0.204326094813E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8616 2 -72.9071 3 -72.7436 4 -72.7505 5 -73.0067
6 -58.8336 7 -58.6184 8 -58.6665 9 -58.6371 10 -58.5661
11 -58.5812 12 -58.8313 13 -58.8210 14 -41.5028 15 -41.7226
16 -41.4144 17 -41.3537 18 -41.3333 19 -41.2708 20 -41.9577
21 -39.6409 22 -41.5036 23 -41.2903 24 -41.3650 25 -41.3310
26 -41.4761 27 -41.2121 28 -41.4795 29 -41.3449 30 -41.1237
31 -41.1999 32 -41.4274 33 -41.3693 34 -41.5605 35 -41.7309
36 -41.7239 37 -41.7407 38 -41.5115 39 -41.7164 40 -78.8570
E-fermi : -4.4552 XC(G=0): -1.3653 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7177 2.00000
2 -25.5040 2.00000
3 -25.4279 2.00000
4 -25.3447 2.00000
5 -25.2193 2.00000
6 -22.5170 2.00000
7 -21.9850 2.00000
8 -21.7491 2.00000
9 -21.6443 2.00000
10 -21.4732 2.00000
11 -17.2772 2.00000
12 -17.1320 2.00000
13 -16.9896 2.00000
14 -16.9019 2.00000
15 -14.8841 2.00000
16 -14.4393 2.00000
17 -14.4014 2.00000
18 -14.3476 2.00000
19 -12.3453 2.00000
20 -11.2456 2.00000
21 -11.1377 2.00000
22 -10.9432 2.00000
23 -10.7650 2.00000
24 -10.7533 2.00000
25 -10.6396 2.00000
26 -10.5967 2.00000
27 -10.4674 2.00000
28 -10.4162 2.00000
29 -10.3769 2.00000
30 -10.2412 2.00000
31 -9.7260 2.00000
32 -9.1795 2.00000
33 -9.0733 2.00000
34 -9.0251 2.00000
35 -8.9777 2.00000
36 -8.8581 2.00000
37 -8.6804 2.00000
38 -8.5577 2.00000
39 -8.4377 2.00000
40 -8.3438 2.00000
41 -7.5099 2.00000
42 -7.2161 2.00000
43 -7.1219 2.00000
44 -5.9308 2.00000
45 -5.6488 2.00000
46 -4.8554 2.01594
47 -4.6354 2.02313
48 -4.5511 1.71745
49 -4.4744 1.16188
50 -4.4649 1.08160
51 -1.3943 -0.00000
52 -0.4133 -0.00000
53 -0.0192 -0.00000
54 0.1018 -0.00000
55 0.1491 -0.00000
56 0.3030 -0.00000
57 0.3676 -0.00000
58 0.5658 -0.00000
59 0.6906 -0.00000
60 0.7211 -0.00000
61 0.7650 -0.00000
62 0.9501 0.00000
63 0.9619 0.00000
64 0.9865 0.00000
65 1.0460 0.00000
66 1.0848 0.00000
67 1.2075 0.00000
68 1.2664 0.00000
69 1.3298 0.00000
70 1.3570 0.00000
71 1.4475 0.00000
72 1.4714 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
-24.964 0.036 -0.001 0.015 -0.002 7.528 -0.018 0.001
0.036 -24.922 0.003 0.009 -0.004 -0.018 7.508 -0.001
-0.001 0.003 -24.929 0.031 0.022 0.001 -0.001 7.512
0.015 0.009 0.031 -24.964 0.049 -0.007 -0.004 -0.015
-0.002 -0.004 0.022 0.049 -24.963 0.001 0.002 -0.011
7.528 -0.018 0.001 -0.007 0.001 2.435 0.008 -0.001
-0.018 7.508 -0.001 -0.004 0.002 0.008 2.443 0.001
0.001 -0.001 7.512 -0.015 -0.011 -0.001 0.001 2.442
-0.007 -0.004 -0.015 7.528 -0.023 0.002 0.001 0.005
0.001 0.002 -0.011 -0.023 7.528 -0.000 -0.001 0.004
0.000 0.001 0.001 0.003 -0.000 -0.001 -0.002 -0.002
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0.003 -0.000 0.001 0.006 -0.003 0.004 0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
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-0.000 2.003 0.000 -0.000 0.001 -0.003 0.015 -0.001 0.001 0.006 0.002 0.001 -0.145 -0.014 -0.013 0.089
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0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.004 0.017 0.006 0.003 0.008 -0.011 0.032 -0.138 0.007
0.000 0.001 -0.000 0.001 2.003 0.002 0.006 0.002 0.006 0.016 0.000 -0.002 -0.083 0.004 -0.076 0.050
0.017 -0.003 0.000 0.006 0.002 0.102 -0.019 0.009 0.035 0.001 0.007 0.001 0.187 -0.036 -0.335 -0.058
-0.003 0.015 -0.001 0.001 0.006 -0.019 0.097 -0.008 0.017 0.035 0.012 -0.003 -0.344 -0.016 -0.054 0.111
0.000 -0.001 0.019 0.004 0.002 0.009 -0.008 0.120 0.033 0.013 0.025 0.001 -0.003 0.450 0.030 0.005
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0.002 0.006 0.002 0.006 0.016 0.001 0.035 0.013 0.044 0.103 -0.007 -0.001 -0.282 0.026 -0.238 0.096
0.000 0.002 0.001 0.003 0.000 0.007 0.012 0.025 0.054 -0.007 1.690 0.099 -0.037 -0.080 0.035 0.018
0.001 0.001 0.002 0.008 -0.002 0.001 -0.003 0.001 0.007 -0.001 0.099 0.013 -0.006 -0.022 -0.002 0.004
0.079 -0.145 0.016 -0.011 -0.083 0.187 -0.344 -0.003 -0.030 -0.282 -0.037 -0.006 3.919 0.026 0.097 -1.238
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-0.046 0.089 -0.010 0.007 0.050 -0.058 0.111 0.005 0.017 0.096 0.018 0.004 -1.238 -0.005 -0.044 0.415
0.007 0.011 -0.082 -0.018 -0.002 0.016 0.017 -0.141 -0.014 -0.004 0.049 0.010 -0.006 -1.331 -0.285 0.006
0.078 0.008 -0.009 0.086 0.045 0.106 0.019 -0.009 0.109 0.073 -0.012 0.002 -0.044 -0.285 -1.152 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3146.31311 1713.60975 2318.57395 -205.99093 -202.28507 -273.37999
Hartree 4505.08553 3149.45712 3654.35292 -152.83763 -129.57190 -270.64598
E(xc) -386.03834 -386.21128 -385.70590 -0.17618 -0.20589 -0.09599
Local -8721.44718 -5952.23153 -7044.00122 356.05031 326.72611 541.99386
n-local -115.71636 -115.75845 -112.51746 0.43183 -0.49387 5.93885
augment 192.81602 194.39846 192.94266 -0.16694 -0.19071 -0.37315
Kinetic 1363.58255 1379.64260 1359.40529 2.33102 5.98890 -4.35346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2968048 -4.9854634 -4.8418984 -0.3585115 -0.0324210 -0.9158664
in kB -1.5650566 -2.3666952 -2.2985422 -0.1701923 -0.0153909 -0.4347794
external PRESSURE = -2.0767647 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
-----------------------------------------------------------------------------------------------
-.119E+02 -.373E+02 -.251E+02 0.123E+02 0.359E+02 0.232E+02 -.396E+00 0.138E+01 0.190E+01 0.245E-02 -.238E-02 0.729E-02
-.221E+02 -.240E+03 0.609E+02 0.152E+02 0.236E+03 -.500E+02 0.693E+01 0.398E+01 -.109E+02 -.751E-03 0.529E-03 -.416E-03
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0.119E+03 0.165E+02 -.105E+02 -.972E+02 -.189E+02 -.440E+01 -.217E+02 0.245E+01 0.149E+02 -.156E-02 0.689E-03 0.141E-03
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0.139E+03 0.155E+03 -.145E+03 -.139E+03 -.158E+03 0.146E+03 0.418E+00 0.236E+01 -.164E+01 -.194E-02 0.691E-03 0.155E-02
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0.257E+02 -.907E+02 0.259E+02 -.267E+02 0.960E+02 -.256E+02 0.101E+01 -.530E+01 -.248E+00 -.253E-03 0.350E-03 -.349E-03
0.736E+02 -.127E+02 0.478E+02 -.785E+02 0.992E+01 -.480E+02 0.497E+01 0.277E+01 0.202E+00 -.467E-03 -.900E-05 -.557E-03
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0.924E+02 0.165E+02 -.720E+01 -.973E+02 -.158E+02 0.114E+02 0.490E+01 -.637E+00 -.412E+01 -.455E-04 0.196E-03 -.319E-03
0.231E+02 0.131E+02 0.185E+02 -.231E+02 -.131E+02 -.185E+02 -.235E-01 0.108E-01 0.280E-01 -.139E-03 -.168E-04 -.623E-03
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-.978E+01 -.828E+02 -.484E+02 0.112E+02 0.880E+02 0.488E+02 -.142E+01 -.511E+01 -.368E+00 0.757E-04 -.117E-03 -.173E-03
-.298E+02 -.363E+02 0.784E+02 0.301E+02 0.413E+02 -.807E+02 -.286E+00 -.504E+01 0.226E+01 0.174E-03 -.732E-04 -.629E-03
-.661E+02 0.473E+02 0.586E+02 0.703E+02 -.502E+02 -.605E+02 -.422E+01 0.285E+01 0.193E+01 0.296E-03 -.205E-03 -.385E-03
0.386E+02 0.524E+02 0.716E+02 -.431E+02 -.547E+02 -.735E+02 0.458E+01 0.229E+01 0.181E+01 -.260E-05 -.143E-03 -.642E-03
0.429E+02 0.833E+02 0.182E+02 -.473E+02 -.858E+02 -.200E+02 0.444E+01 0.245E+01 0.178E+01 0.416E-03 -.881E-04 -.237E-03
-.136E+02 0.566E+02 -.706E+02 0.132E+02 -.562E+02 0.762E+02 0.379E+00 -.344E+00 -.559E+01 0.476E-03 0.135E-03 0.144E-03
-.625E+02 0.770E+02 0.826E+01 0.667E+02 -.802E+02 -.941E+01 -.419E+01 0.324E+01 0.113E+01 0.380E-03 -.768E-04 -.103E-03
0.148E+02 -.731E+02 0.283E+02 -.124E+02 0.771E+02 -.314E+02 -.247E+01 -.400E+01 0.303E+01 -.231E-03 0.349E-03 -.208E-04
0.826E+02 -.816E+01 0.270E+02 -.872E+02 0.710E+01 -.293E+02 0.458E+01 0.102E+01 0.236E+01 -.195E-03 0.252E-03 0.167E-03
0.439E+02 -.474E+02 -.622E+02 -.451E+02 0.493E+02 0.671E+02 0.119E+01 -.193E+01 -.479E+01 -.356E-03 0.191E-03 0.161E-03
0.316E+02 -.597E+00 -.832E+02 -.322E+02 0.241E+01 0.882E+02 0.546E+00 -.183E+01 -.490E+01 -.385E-03 0.927E-04 0.290E-03
-.855E+01 0.765E+02 -.276E+02 0.123E+02 -.806E+02 0.276E+02 -.376E+01 0.417E+01 -.660E-01 -.243E-03 0.155E-03 0.351E-03
0.760E+02 0.476E+02 -.419E+01 -.807E+02 -.497E+02 0.291E+01 0.465E+01 0.212E+01 0.126E+01 -.278E-03 0.234E-03 0.364E-03
0.316E+03 0.180E+03 0.316E+03 -.313E+03 -.192E+03 -.348E+03 -.304E+01 0.118E+02 0.322E+02 -.743E-03 0.565E-03 -.139E-02
-----------------------------------------------------------------------------------------------
0.187E+02 -.211E+02 -.269E+02 0.568E-12 -.568E-13 0.000E+00 -.187E+02 0.211E+02 0.269E+02 0.188E-02 0.352E-02 0.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.07608 7.27869 7.20211 0.019242 -0.000471 -0.027006
8.40424 9.14988 6.39009 0.010029 -0.018190 -0.012062
8.52687 7.19082 9.21505 0.024840 0.008334 -0.003133
9.41914 5.84727 6.47759 0.012838 -0.007896 -0.018593
4.89214 7.16533 8.26345 -0.012361 0.037027 0.043205
9.67213 9.82920 6.54602 0.010362 0.002994 -0.002684
7.62285 9.58166 5.24810 0.008168 -0.009235 -0.012100
9.96881 7.25308 9.45303 0.004261 -0.023084 0.008242
7.79767 7.94254 10.22768 -0.022181 -0.005055 -0.048280
9.37320 5.78119 5.02221 0.029136 0.021892 -0.024628
9.22188 4.53257 7.07919 0.025645 0.001049 -0.007281
4.06464 8.32219 8.20913 -0.019913 0.006171 0.029508
4.49124 6.15444 9.18080 -0.011190 0.005256 0.045808
9.52848 10.92691 6.56054 -0.013115 -0.001109 0.009467
10.15859 9.54287 7.48987 0.008462 -0.001054 -0.009545
10.38022 9.60621 5.71916 0.011674 0.023461 -0.000854
7.42550 10.66968 5.30542 -0.000620 -0.003287 0.014032
6.66210 9.04820 5.22017 0.022547 -0.009850 -0.017226
8.13934 9.39497 4.28242 0.012441 0.020613 -0.006950
5.72910 6.76436 6.91116 -0.005810 0.030453 0.032694
2.84490 5.67727 5.48698 -0.003408 0.016929 0.034669
10.51799 6.75190 8.64157 0.023695 -0.004188 0.023975
10.35272 8.29153 9.54575 0.017560 -0.000170 0.020167
10.21274 6.73254 10.39842 -0.012904 -0.008424 0.014316
7.99788 7.48920 11.21794 -0.019256 0.002776 -0.018926
6.71376 7.90230 10.04946 0.010037 -0.014337 -0.058151
8.10121 9.00892 10.29729 -0.020624 0.007688 -0.039997
9.42738 6.79342 4.59118 0.055220 -0.032098 -0.017481
10.22902 5.19789 4.63837 0.037972 -0.033026 -0.001105
8.44258 5.30441 4.65292 0.024185 -0.004073 -0.046203
8.30626 4.02773 6.70589 0.010484 -0.015430 0.003341
9.14836 4.61324 8.17397 0.032828 0.004902 -0.012636
10.07862 3.87501 6.84027 0.019814 0.003803 -0.019942
4.55352 9.11000 7.61541 -0.046890 0.002529 0.016023
3.08817 8.10086 7.71939 -0.025108 -0.032319 0.030938
3.81846 8.71746 9.21744 -0.049338 0.023071 0.020247
4.37328 6.55300 10.21304 -0.049274 -0.018771 0.014570
5.22967 5.33871 9.19483 -0.044047 0.007890 0.018980
3.50250 5.71575 8.91621 -0.038364 0.025336 -0.017092
6.48242 6.64848 6.23561 -0.037038 -0.010108 0.041693
-----------------------------------------------------------------------------------
total drift: 0.004110 0.021319 0.006114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4383501168 eV
energy without entropy= -204.3260948134 energy(sigma->0) = -204.40093168
d Force = 0.1516415E-01[ 0.147E-01, 0.156E-01] d Energy = 0.1522211E-01-0.580E-04
d Force = 0.6641297E+01[ 0.672E+01, 0.656E+01] d Ewald = 0.6641295E+01 0.251E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.305E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.4738
eigenvalue spectrum of G is 27.5383 27.5383 13.7769 13.7769 2.6548 2.6548 1.1938 1.1938 1.4004 1.4004
0.4433 0.9087 0.8171 0.9047 0.9047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5885764E-02 (-0.7021202E+00)
number of electron 98.0000015 magnetization
augmentation part 10.3241383 magnetization
free energy = -0.204444229252E+03 energy without entropy= -0.204328867771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5421128E-01 (-0.2000951E-01)
number of electron 98.0000015 magnetization
augmentation part 10.2879766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0957
0.0957
free energy = -0.204498440533E+03 energy without entropy= -0.204443466486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5388441E-01 (-0.3380252E-01)
number of electron 98.0000016 magnetization
augmentation part 10.3398848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2509
0.4349 0.0669
free energy = -0.204444556122E+03 energy without entropy= -0.204342264141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1561889E-01 (-0.7947314E-02)
number of electron 98.0000015 magnetization
augmentation part 10.3099578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4106
1.0674 0.1005 0.0641
free energy = -0.204460175013E+03 energy without entropy= -0.204333703642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7997715E-02 (-0.3376842E-02)
number of electron 98.0000015 magnetization
augmentation part 10.3256817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5655
1.4013 0.6978 0.0637 0.0992
free energy = -0.204452177298E+03 energy without entropy= -0.204337877773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2443976E-02 (-0.9015891E-03)
number of electron 98.0000015 magnetization
augmentation part 10.3238945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.1013 0.9974 0.0637 0.0992 0.2956
free energy = -0.204454621273E+03 energy without entropy= -0.204345473003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3842151E-03 (-0.5201000E-03)
number of electron 98.0000015 magnetization
augmentation part 10.3236683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
2.1699 1.0030 0.0637 0.0992 0.3713 0.3215
free energy = -0.204454237058E+03 energy without entropy= -0.204342498138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4635711E-04 (-0.1360416E-03)
number of electron 98.0000015 magnetization
augmentation part 10.3233272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.2773 1.0456 1.0456 0.0637 0.0992 0.2945 0.2858
free energy = -0.204454283415E+03 energy without entropy= -0.204342163050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4236089E-04 (-0.1307450E-04)
number of electron 98.0000015 magnetization
augmentation part 10.3235113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8080
2.3680 1.2605 1.2605 0.8240 0.0637 0.0992 0.3039 0.2845
free energy = -0.204454325776E+03 energy without entropy= -0.204341637434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1167224E-04 (-0.1777172E-05)
number of electron 98.0000015 magnetization
augmentation part 10.3234868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
2.4716 1.5914 1.3314 0.9455 0.9455 0.0637 0.0992 0.3043 0.2840
free energy = -0.204454337448E+03 energy without entropy= -0.204341781059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5963704E-05 (-0.5353363E-06)
number of electron 98.0000015 magnetization
augmentation part 10.3234868 magnetization
free energy = -0.204454343412E+03 energy without entropy= -0.204341732581E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8593 2 -72.9088 3 -72.7438 4 -72.7485 5 -73.0049
6 -58.8355 7 -58.6244 8 -58.6676 9 -58.6317 10 -58.5691
11 -58.5794 12 -58.8301 13 -58.8167 14 -41.5049 15 -41.7242
16 -41.4166 17 -41.3552 18 -41.3453 19 -41.2754 20 -41.9721
21 -39.6388 22 -41.5042 23 -41.2832 24 -41.3693 25 -41.3287
26 -41.4681 27 -41.2045 28 -41.4921 29 -41.3405 30 -41.1219
31 -41.1927 32 -41.4282 33 -41.3702 34 -41.5569 35 -41.7232
36 -41.7300 37 -41.7444 38 -41.5156 39 -41.7038 40 -78.8662
E-fermi : -4.4540 XC(G=0): -1.3656 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7170 2.00000
2 -25.5019 2.00000
3 -25.4292 2.00000
4 -25.3403 2.00000
5 -25.2192 2.00000
6 -22.5189 2.00000
7 -21.9840 2.00000
8 -21.7518 2.00000
9 -21.6447 2.00000
10 -21.4768 2.00000
11 -17.2717 2.00000
12 -17.1352 2.00000
13 -16.9931 2.00000
14 -16.9033 2.00000
15 -14.8851 2.00000
16 -14.4384 2.00000
17 -14.3998 2.00000
18 -14.3471 2.00000
19 -12.3474 2.00000
20 -11.2427 2.00000
21 -11.1408 2.00000
22 -10.9415 2.00000
23 -10.7606 2.00000
24 -10.7538 2.00000
25 -10.6412 2.00000
26 -10.5962 2.00000
27 -10.4692 2.00000
28 -10.4173 2.00000
29 -10.3782 2.00000
30 -10.2397 2.00000
31 -9.7333 2.00000
32 -9.1719 2.00000
33 -9.0711 2.00000
34 -9.0256 2.00000
35 -8.9773 2.00000
36 -8.8584 2.00000
37 -8.6796 2.00000
38 -8.5630 2.00000
39 -8.4419 2.00000
40 -8.3476 2.00000
41 -7.5121 2.00000
42 -7.2198 2.00000
43 -7.1168 2.00000
44 -5.9368 2.00000
45 -5.6561 2.00000
46 -4.8577 2.01504
47 -4.6328 2.02066
48 -4.5507 1.72180
49 -4.4737 1.16572
50 -4.4631 1.07679
51 -1.3804 -0.00000
52 -0.4130 -0.00000
53 -0.0157 -0.00000
54 0.1045 -0.00000
55 0.1481 -0.00000
56 0.3029 -0.00000
57 0.3671 -0.00000
58 0.5682 -0.00000
59 0.6917 -0.00000
60 0.7215 -0.00000
61 0.7720 -0.00000
62 0.9500 0.00000
63 0.9615 0.00000
64 0.9870 0.00000
65 1.0453 0.00000
66 1.0857 0.00000
67 1.2088 0.00000
68 1.2664 0.00000
69 1.3321 0.00000
70 1.3585 0.00000
71 1.4497 0.00000
72 1.4704 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
-24.961 0.035 -0.002 0.015 -0.002 7.526 -0.017 0.001
0.035 -24.922 0.002 0.010 -0.004 -0.017 7.508 -0.001
-0.002 0.002 -24.928 0.030 0.022 0.001 -0.001 7.511
0.015 0.010 0.030 -24.962 0.047 -0.007 -0.004 -0.014
-0.002 -0.004 0.022 0.047 -24.960 0.001 0.002 -0.011
7.526 -0.017 0.001 -0.007 0.001 2.436 0.007 -0.001
-0.017 7.508 -0.001 -0.004 0.002 0.007 2.443 0.001
0.001 -0.001 7.511 -0.014 -0.011 -0.001 0.001 2.442
-0.007 -0.004 -0.014 7.527 -0.022 0.002 0.001 0.005
0.001 0.002 -0.011 -0.022 7.526 -0.000 -0.001 0.004
0.000 0.001 0.001 0.003 -0.000 -0.001 -0.002 -0.002
-0.001 -0.002 -0.004 -0.009 0.003 0.001 0.003 0.003
-0.001 0.004 -0.002 -0.000 -0.003 -0.000 0.001 -0.000
-0.000 0.003 0.006 -0.001 0.000 0.000 -0.001 -0.005
0.003 -0.000 0.001 0.004 -0.001 0.002 0.000 -0.001
-0.001 0.006 -0.003 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.005 0.011 -0.001 0.000 0.000 -0.001 -0.009
0.003 -0.000 0.001 0.006 -0.002 0.004 0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.001 0.000 0.017 -0.003 0.000 0.006 0.002 0.000 0.001 0.078 -0.012 -0.128 -0.046
-0.000 2.003 0.000 -0.000 0.001 -0.003 0.015 -0.001 0.001 0.006 0.002 0.001 -0.144 -0.014 -0.012 0.088
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.020 0.004 0.001 0.001 0.002 0.017 0.141 0.018 -0.010
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.004 0.017 0.006 0.002 0.008 -0.011 0.033 -0.137 0.007
0.000 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.016 0.000 -0.002 -0.083 0.004 -0.076 0.050
0.017 -0.003 0.000 0.006 0.002 0.103 -0.019 0.009 0.035 0.001 0.008 0.001 0.186 -0.035 -0.339 -0.057
-0.003 0.015 -0.001 0.001 0.006 -0.019 0.097 -0.008 0.017 0.035 0.012 -0.003 -0.344 -0.014 -0.053 0.111
0.000 -0.001 0.020 0.004 0.001 0.009 -0.008 0.121 0.032 0.013 0.024 0.001 -0.001 0.454 0.036 0.004
0.006 0.001 0.004 0.017 0.006 0.035 0.017 0.032 0.086 0.044 0.053 0.007 -0.029 0.077 -0.351 0.017
0.002 0.006 0.001 0.006 0.016 0.001 0.035 0.013 0.044 0.104 -0.007 -0.001 -0.285 0.026 -0.240 0.097
0.000 0.002 0.001 0.002 0.000 0.008 0.012 0.024 0.053 -0.007 1.690 0.099 -0.038 -0.076 0.034 0.019
0.001 0.001 0.002 0.008 -0.002 0.001 -0.003 0.001 0.007 -0.001 0.099 0.013 -0.006 -0.021 -0.002 0.004
0.078 -0.144 0.017 -0.011 -0.083 0.186 -0.344 -0.001 -0.029 -0.285 -0.038 -0.006 3.928 0.024 0.104 -1.241
-0.012 -0.014 0.141 0.033 0.004 -0.035 -0.014 0.454 0.077 0.026 -0.076 -0.021 0.024 4.122 0.673 -0.004
-0.128 -0.012 0.018 -0.137 -0.076 -0.339 -0.053 0.036 -0.351 -0.240 0.034 -0.002 0.104 0.673 3.645 -0.047
-0.046 0.088 -0.010 0.007 0.050 -0.057 0.111 0.004 0.017 0.097 0.019 0.004 -1.241 -0.004 -0.047 0.417
0.007 0.011 -0.083 -0.019 -0.002 0.016 0.016 -0.143 -0.015 -0.004 0.047 0.009 -0.004 -1.327 -0.279 0.005
0.079 0.008 -0.010 0.085 0.046 0.107 0.019 -0.011 0.108 0.074 -0.011 0.002 -0.047 -0.279 -1.159 0.021
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3152.71447 1711.47642 2306.79166 -209.14426 -200.26046 -282.77798
Hartree 4510.18709 3146.38187 3644.74639 -155.23168 -127.93719 -279.05040
E(xc) -386.03223 -386.21023 -385.72043 -0.17700 -0.20308 -0.09389
Local -8733.06303 -5946.84649 -7022.69740 361.31748 323.23726 559.77968
n-local -115.66035 -115.72008 -112.56068 0.45641 -0.50082 5.83411
augment 192.82208 194.38930 192.95409 -0.14947 -0.20335 -0.35653
Kinetic 1363.60469 1379.43546 1359.58698 2.50045 5.84424 -4.16668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3194097 -4.9858864 -4.7915180 -0.4280816 -0.0234085 -0.8316896
in kB -1.5757875 -2.3668960 -2.2746256 -0.2032186 -0.0111125 -0.3948190
external PRESSURE = -2.0724364 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
-----------------------------------------------------------------------------------------------
-.122E+02 -.372E+02 -.203E+02 0.126E+02 0.358E+02 0.184E+02 -.379E+00 0.143E+01 0.181E+01 0.125E-02 -.961E-02 0.662E-02
-.225E+02 -.239E+03 0.620E+02 0.157E+02 0.235E+03 -.512E+02 0.682E+01 0.408E+01 -.108E+02 -.419E-03 -.845E-03 -.138E-02
-.329E+02 0.750E+02 -.243E+03 0.255E+02 -.932E+02 0.241E+03 0.750E+01 0.182E+02 0.282E+01 0.331E-03 -.262E-02 0.101E-02
-.257E+03 0.136E+03 0.707E+02 0.271E+03 -.123E+03 -.617E+02 -.147E+02 -.130E+02 -.906E+01 0.149E-02 -.380E-03 0.475E-03
0.116E+03 0.144E+02 -.124E+02 -.941E+02 -.166E+02 -.213E+01 -.220E+02 0.224E+01 0.146E+02 -.127E-02 0.774E-03 0.505E-03
-.202E+03 -.207E+03 0.207E+02 0.205E+03 0.209E+03 -.206E+02 -.289E+01 -.178E+01 -.629E-01 0.342E-02 0.223E-02 0.547E-03
0.943E+02 -.177E+03 0.213E+03 -.966E+02 0.178E+03 -.216E+03 0.235E+01 -.963E+00 0.292E+01 -.314E-02 0.103E-02 -.413E-02
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0.625E+02 -.101E+03 -.255E+03 -.642E+02 0.102E+03 0.257E+03 0.171E+01 -.184E+01 -.232E+01 0.694E-03 -.125E-02 -.145E-02
-.992E+02 0.952E+02 0.266E+03 0.988E+02 -.959E+02 -.270E+03 0.478E+00 0.679E+00 0.330E+01 0.939E-03 -.672E-03 -.675E-03
-.675E+02 0.285E+03 -.448E+02 0.668E+02 -.288E+03 0.460E+02 0.646E+00 0.304E+01 -.121E+01 0.171E-02 0.117E-02 -.657E-03
0.191E+03 -.159E+03 -.121E+02 -.192E+03 0.162E+03 0.118E+02 0.138E+01 -.245E+01 0.327E+00 -.587E-03 -.186E-03 0.798E-03
0.139E+03 0.155E+03 -.144E+03 -.139E+03 -.158E+03 0.145E+03 0.407E+00 0.239E+01 -.160E+01 -.114E-02 0.183E-02 0.684E-03
-.190E+02 -.952E+02 0.757E+00 0.183E+02 0.101E+03 -.638E+00 0.693E+00 -.537E+01 -.109E+00 0.326E-03 0.878E-03 -.264E-04
-.669E+02 -.315E+02 -.475E+02 0.694E+02 0.301E+02 0.523E+02 -.253E+01 0.136E+01 -.477E+01 0.636E-03 0.914E-04 0.512E-03
-.746E+02 -.217E+02 0.562E+02 0.781E+02 0.206E+02 -.602E+02 -.343E+01 0.103E+01 0.395E+01 0.753E-03 0.184E-03 -.475E-03
0.260E+02 -.907E+02 0.255E+02 -.270E+02 0.960E+02 -.253E+02 0.103E+01 -.529E+01 -.277E+00 -.427E-03 0.522E-03 -.534E-03
0.735E+02 -.124E+02 0.478E+02 -.785E+02 0.957E+01 -.481E+02 0.496E+01 0.278E+01 0.211E+00 -.720E-03 -.130E-03 -.679E-03
-.183E+02 -.188E+02 0.927E+02 0.208E+02 0.179E+02 -.974E+02 -.242E+01 0.863E+00 0.465E+01 -.268E-03 0.790E-05 -.934E-03
0.922E+02 0.153E+02 -.778E+01 -.971E+02 -.146E+02 0.120E+02 0.488E+01 -.725E+00 -.414E+01 -.170E-03 0.294E-03 0.129E-04
0.232E+02 0.132E+02 0.185E+02 -.231E+02 -.131E+02 -.185E+02 -.239E-01 0.111E-01 0.284E-01 -.593E-04 0.391E-04 -.524E-03
-.853E+02 0.302E+02 0.539E+01 0.882E+02 -.327E+02 -.946E+01 -.288E+01 0.258E+01 0.410E+01 -.165E-03 -.195E-03 0.867E-04
-.634E+02 -.632E+02 -.372E+02 0.653E+02 0.681E+02 0.377E+02 -.188E+01 -.492E+01 -.474E+00 -.473E-04 -.259E-03 0.193E-04
-.488E+02 0.344E+02 -.808E+02 0.500E+02 -.370E+02 0.854E+02 -.122E+01 0.257E+01 -.462E+01 -.817E-04 -.146E-03 -.167E-03
-.347E+01 0.152E+02 -.967E+02 0.437E+01 -.174E+02 0.102E+03 -.921E+00 0.219E+01 -.486E+01 0.192E-04 -.198E-03 -.190E-03
0.624E+02 -.172E+02 -.458E+02 -.679E+02 0.170E+02 0.448E+02 0.553E+01 0.215E+00 0.892E+00 0.459E-04 -.991E-04 -.107E-03
-.953E+01 -.830E+02 -.483E+02 0.109E+02 0.881E+02 0.486E+02 -.140E+01 -.511E+01 -.355E+00 -.335E-04 -.175E-03 -.132E-03
-.301E+02 -.363E+02 0.784E+02 0.304E+02 0.414E+02 -.807E+02 -.324E+00 -.505E+01 0.228E+01 0.130E-03 -.223E-03 -.494E-03
-.659E+02 0.477E+02 0.583E+02 0.702E+02 -.506E+02 -.602E+02 -.421E+01 0.288E+01 0.190E+01 0.233E-03 -.146E-03 -.207E-03
0.386E+02 0.521E+02 0.716E+02 -.432E+02 -.544E+02 -.735E+02 0.458E+01 0.228E+01 0.182E+01 0.336E-04 -.492E-04 -.439E-03
0.430E+02 0.832E+02 0.180E+02 -.474E+02 -.857E+02 -.198E+02 0.445E+01 0.244E+01 0.177E+01 0.463E-03 0.125E-03 -.208E-03
-.138E+02 0.565E+02 -.706E+02 0.135E+02 -.562E+02 0.762E+02 0.364E+00 -.352E+00 -.559E+01 0.404E-03 0.205E-03 -.507E-04
-.624E+02 0.770E+02 0.834E+01 0.666E+02 -.803E+02 -.951E+01 -.419E+01 0.325E+01 0.114E+01 0.294E-03 0.103E-03 -.122E-03
0.149E+02 -.730E+02 0.287E+02 -.125E+02 0.770E+02 -.317E+02 -.244E+01 -.400E+01 0.305E+01 -.238E-03 0.223E-04 0.114E-03
0.825E+02 -.760E+01 0.269E+02 -.871E+02 0.650E+01 -.292E+02 0.457E+01 0.107E+01 0.234E+01 0.101E-03 0.193E-03 0.308E-03
0.439E+02 -.475E+02 -.620E+02 -.452E+02 0.495E+02 0.668E+02 0.120E+01 -.195E+01 -.478E+01 -.201E-03 -.313E-04 0.592E-04
0.317E+02 -.240E+00 -.832E+02 -.324E+02 0.202E+01 0.881E+02 0.573E+00 -.180E+01 -.491E+01 -.285E-03 0.141E-03 0.571E-04
-.848E+01 0.765E+02 -.274E+02 0.122E+02 -.807E+02 0.275E+02 -.376E+01 0.420E+01 -.597E-01 -.295E-03 0.414E-03 0.286E-03
0.760E+02 0.473E+02 -.365E+01 -.806E+02 -.494E+02 0.234E+01 0.465E+01 0.209E+01 0.130E+01 -.299E-04 0.403E-03 0.389E-03
0.317E+03 0.182E+03 0.312E+03 -.314E+03 -.194E+03 -.344E+03 -.285E+01 0.123E+02 0.321E+02 -.434E-03 0.108E-02 -.113E-02
-----------------------------------------------------------------------------------------------
0.189E+02 -.215E+02 -.266E+02 -.568E-13 -.142E-12 -.284E-12 -.189E+02 0.215E+02 0.266E+02 0.186E-02 -.645E-02 -.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.08199 7.27579 7.19652 0.025908 -0.006333 -0.028027
8.41045 9.14642 6.38522 0.016334 -0.008462 -0.012172
8.52734 7.18939 9.20986 0.015212 0.000293 -0.018039
9.42674 5.84701 6.47215 0.005514 0.001628 -0.014005
4.89147 7.17443 8.28019 -0.005105 0.011507 0.045986
9.67547 9.83107 6.54536 -0.002918 -0.003780 -0.000203
7.62706 9.58180 5.24612 0.012797 -0.001769 -0.009658
9.96777 7.24938 9.45206 0.022254 0.012017 0.000226
7.79225 7.94151 10.21708 -0.002858 0.015953 -0.030336
9.38363 5.77860 5.01680 0.029316 -0.043576 -0.017945
9.22886 4.53337 7.07602 0.008801 -0.003628 -0.022527
4.05574 8.32441 8.21825 -0.032169 0.006768 0.017719
4.48248 6.15684 9.18775 -0.049481 0.031091 0.020930
9.52608 10.92789 6.56335 -0.013370 0.001216 0.009487
10.16206 9.54450 7.48901 0.006905 -0.004460 -0.008173
10.38593 9.61455 5.71909 0.011534 0.020438 -0.004785
7.42645 10.66908 5.30931 -0.001922 -0.007367 0.012837
6.66786 9.04621 5.21630 0.012815 -0.014384 -0.019109
8.14358 9.40209 4.27928 0.012418 0.018814 -0.009837
5.73029 6.76845 6.92487 -0.005358 0.021888 0.040764
2.84838 5.68395 5.50071 -0.006448 0.017415 0.034830
10.51864 6.74870 8.64122 0.021551 -0.004172 0.028104
10.35272 8.28831 9.54539 0.012373 -0.021493 0.023015
10.20951 6.72845 10.39722 -0.010529 -0.012843 0.028178
7.98940 7.49190 11.20963 -0.019394 0.003978 -0.017605
6.70960 7.89795 10.03339 0.002031 -0.015204 -0.059297
8.09257 9.00956 10.28432 -0.023547 -0.006706 -0.036620
9.44474 6.78803 4.58332 0.053763 0.003104 -0.027126
10.23770 5.18862 4.63758 0.024891 -0.019460 -0.000525
8.45175 5.30393 4.64585 0.037311 0.006545 -0.041307
8.31088 4.02957 6.70596 0.020759 -0.012649 0.007131
9.15842 4.61572 8.17072 0.031835 0.004254 -0.008283
10.08382 3.87478 6.83512 0.025369 -0.003305 -0.019299
4.53877 9.11253 7.62048 -0.045163 0.004380 0.016814
3.07999 8.09231 7.73067 -0.013982 -0.029208 0.034064
3.80631 8.72406 9.22403 -0.051448 0.022856 0.025202
4.35902 6.54797 10.22203 -0.046857 -0.013913 0.018423
5.21719 5.33913 9.20062 -0.020052 -0.008044 0.016818
3.49266 5.72440 8.91402 -0.019435 0.030941 -0.014980
6.48007 6.63905 6.24827 -0.039653 0.005669 0.039334
-----------------------------------------------------------------------------------
total drift: 0.011937 0.008558 0.006963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4543434121 eV
energy without entropy= -204.3417325814 energy(sigma->0) = -204.41680647
d Force = 0.1595869E-01[ 0.154E-01, 0.166E-01] d Energy = 0.1599330E-01-0.346E-04
d Force = 0.7514224E+01[ 0.762E+01, 0.741E+01] d Ewald = 0.7514247E+01-0.231E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.286E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.9051
eigenvalue spectrum of G is 36.4762 36.4762 14.6372 14.6372 3.1781 3.1781 1.4704 1.4704 1.4188 1.4188
0.4706 0.9151 0.9151 0.9568 0.9568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5354189E-02 (-0.8898368E+00)
number of electron 98.0000025 magnetization
augmentation part 10.3249493 magnetization
free energy = -0.204459691638E+03 energy without entropy= -0.204343608452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7974345E-01 (-0.3018143E-01)
number of electron 98.0000026 magnetization
augmentation part 10.2779063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0937
0.0937
free energy = -0.204539435092E+03 energy without entropy= -0.204503929913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8146744E-01 (-0.4261857E-01)
number of electron 98.0000026 magnetization
augmentation part 10.3402523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
0.4841 0.0686
free energy = -0.204457967653E+03 energy without entropy= -0.204356524109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2270836E-01 (-0.9833436E-02)
number of electron 98.0000025 magnetization
augmentation part 10.3079825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
1.0684 0.0660 0.0998
free energy = -0.204480676017E+03 energy without entropy= -0.204351456833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1156586E-01 (-0.5455975E-02)
number of electron 98.0000025 magnetization
augmentation part 10.3265019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
1.3799 0.5606 0.0656 0.0980
free energy = -0.204469110155E+03 energy without entropy= -0.204354033635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2941713E-02 (-0.1493370E-02)
number of electron 98.0000025 magnetization
augmentation part 10.3242839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.1121 0.9872 0.0656 0.0980 0.2825
free energy = -0.204472051868E+03 energy without entropy= -0.204362654736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2538436E-03 (-0.6095125E-03)
number of electron 98.0000025 magnetization
augmentation part 10.3241468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.1761 0.9952 0.0656 0.0980 0.4228 0.2926
free energy = -0.204471798024E+03 energy without entropy= -0.204360147171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3496593E-04 (-0.1486269E-03)
number of electron 98.0000025 magnetization
augmentation part 10.3236999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.2906 1.0497 1.0497 0.0656 0.0980 0.2852 0.2852
free energy = -0.204471832990E+03 energy without entropy= -0.204359522143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4490750E-04 (-0.1714750E-04)
number of electron 98.0000025 magnetization
augmentation part 10.3238174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
2.3640 1.2339 1.2339 0.8166 0.0656 0.0980 0.2894 0.2894
free energy = -0.204471877898E+03 energy without entropy= -0.204358925643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1384689E-04 (-0.2117424E-05)
number of electron 98.0000025 magnetization
augmentation part 10.3237802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
2.4540 1.5605 1.2883 0.9620 0.9620 0.0656 0.0980 0.2892 0.2892
free energy = -0.204471891745E+03 energy without entropy= -0.204359045014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7217839E-05 (-0.5806470E-06)
number of electron 98.0000025 magnetization
augmentation part 10.3237802 magnetization
free energy = -0.204471898963E+03 energy without entropy= -0.204359003574E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8574 2 -72.9118 3 -72.7424 4 -72.7448 5 -73.0033
6 -58.8381 7 -58.6306 8 -58.6683 9 -58.6247 10 -58.5717
11 -58.5764 12 -58.8281 13 -58.8120 14 -41.5047 15 -41.7262
16 -41.4157 17 -41.3575 18 -41.3550 19 -41.2806 20 -41.9948
21 -39.6373 22 -41.5095 23 -41.2885 24 -41.3700 25 -41.3269
26 -41.4544 27 -41.2057 28 -41.4838 29 -41.3429 30 -41.1274
31 -41.1906 32 -41.4206 33 -41.3679 34 -41.5544 35 -41.7183
36 -41.7287 37 -41.7494 38 -41.4959 39 -41.6998 40 -78.8771
E-fermi : -4.4534 XC(G=0): -1.3673 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7156 2.00000
2 -25.5005 2.00000
3 -25.4311 2.00000
4 -25.3360 2.00000
5 -25.2195 2.00000
6 -22.5225 2.00000
7 -21.9838 2.00000
8 -21.7540 2.00000
9 -21.6448 2.00000
10 -21.4768 2.00000
11 -17.2633 2.00000
12 -17.1388 2.00000
13 -16.9946 2.00000
14 -16.9014 2.00000
15 -14.8880 2.00000
16 -14.4382 2.00000
17 -14.3965 2.00000
18 -14.3469 2.00000
19 -12.3487 2.00000
20 -11.2357 2.00000
21 -11.1432 2.00000
22 -10.9373 2.00000
23 -10.7569 2.00000
24 -10.7543 2.00000
25 -10.6443 2.00000
26 -10.5970 2.00000
27 -10.4709 2.00000
28 -10.4172 2.00000
29 -10.3774 2.00000
30 -10.2362 2.00000
31 -9.7426 2.00000
32 -9.1665 2.00000
33 -9.0696 2.00000
34 -9.0262 2.00000
35 -8.9796 2.00000
36 -8.8594 2.00000
37 -8.6688 2.00000
38 -8.5677 2.00000
39 -8.4416 2.00000
40 -8.3434 2.00000
41 -7.5148 2.00000
42 -7.2259 2.00000
43 -7.1126 2.00000
44 -5.9438 2.00000
45 -5.6639 2.00000
46 -4.8611 2.01410
47 -4.6305 2.01765
48 -4.5511 1.72702
49 -4.4745 1.17709
50 -4.4610 1.06415
51 -1.3667 -0.00000
52 -0.4136 -0.00000
53 -0.0118 -0.00000
54 0.1061 -0.00000
55 0.1478 -0.00000
56 0.3019 -0.00000
57 0.3654 -0.00000
58 0.5713 -0.00000
59 0.6910 -0.00000
60 0.7203 -0.00000
61 0.7797 -0.00000
62 0.9498 0.00000
63 0.9608 0.00000
64 0.9863 0.00000
65 1.0423 0.00000
66 1.0848 0.00000
67 1.2089 0.00000
68 1.2635 0.00000
69 1.3319 0.00000
70 1.3607 0.00000
71 1.4509 0.00000
72 1.4690 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
-24.958 0.033 -0.003 0.015 -0.002 7.525 -0.016 0.001
0.033 -24.921 0.002 0.010 -0.004 -0.016 7.507 -0.001
-0.003 0.002 -24.928 0.029 0.021 0.001 -0.001 7.511
0.015 0.010 0.029 -24.961 0.046 -0.007 -0.005 -0.014
-0.002 -0.004 0.021 0.046 -24.957 0.001 0.002 -0.010
7.525 -0.016 0.001 -0.007 0.001 2.437 0.007 -0.001
-0.016 7.507 -0.001 -0.005 0.002 0.007 2.444 0.001
0.001 -0.001 7.511 -0.014 -0.010 -0.001 0.001 2.442
-0.007 -0.005 -0.014 7.527 -0.021 0.002 0.001 0.005
0.001 0.002 -0.010 -0.021 7.525 -0.000 -0.001 0.004
0.000 0.001 0.001 0.003 -0.000 -0.001 -0.002 -0.002
-0.001 -0.002 -0.003 -0.008 0.003 0.002 0.003 0.003
-0.001 0.004 -0.002 -0.000 -0.003 -0.000 0.001 -0.000
-0.000 0.003 0.006 -0.001 0.000 0.000 -0.001 -0.005
0.003 -0.000 0.001 0.004 -0.001 0.002 0.000 -0.001
-0.001 0.005 -0.003 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.005 0.010 -0.001 0.000 0.000 -0.001 -0.009
0.003 -0.000 0.001 0.006 -0.002 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.001 0.001 0.017 -0.003 0.000 0.006 0.002 0.000 0.001 0.078 -0.011 -0.130 -0.046
-0.000 2.003 0.000 -0.000 0.001 -0.003 0.015 -0.001 0.001 0.006 0.002 0.001 -0.143 -0.014 -0.012 0.087
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.020 0.004 0.001 0.001 0.002 0.018 0.144 0.020 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.004 0.017 0.006 0.002 0.008 -0.010 0.035 -0.135 0.007
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.016 0.000 -0.002 -0.083 0.005 -0.077 0.050
0.017 -0.003 0.000 0.006 0.002 0.104 -0.020 0.008 0.035 0.001 0.008 0.001 0.187 -0.034 -0.343 -0.057
-0.003 0.015 -0.001 0.001 0.006 -0.020 0.097 -0.008 0.016 0.035 0.012 -0.003 -0.344 -0.013 -0.051 0.112
0.000 -0.001 0.020 0.004 0.001 0.008 -0.008 0.121 0.031 0.012 0.023 0.001 0.001 0.458 0.041 0.003
0.006 0.001 0.004 0.017 0.006 0.035 0.016 0.031 0.085 0.044 0.051 0.007 -0.027 0.081 -0.348 0.016
0.002 0.006 0.001 0.006 0.016 0.001 0.035 0.012 0.044 0.105 -0.007 -0.001 -0.287 0.027 -0.242 0.097
0.000 0.002 0.001 0.002 0.000 0.008 0.012 0.023 0.051 -0.007 1.690 0.100 -0.039 -0.072 0.035 0.019
0.001 0.001 0.002 0.008 -0.002 0.001 -0.003 0.001 0.007 -0.001 0.100 0.013 -0.006 -0.020 -0.002 0.004
0.078 -0.143 0.018 -0.010 -0.083 0.187 -0.344 0.001 -0.027 -0.287 -0.039 -0.006 3.940 0.020 0.108 -1.247
-0.011 -0.014 0.144 0.035 0.005 -0.034 -0.013 0.458 0.081 0.027 -0.072 -0.020 0.020 4.112 0.652 -0.003
-0.130 -0.012 0.020 -0.135 -0.077 -0.343 -0.051 0.041 -0.348 -0.242 0.035 -0.002 0.108 0.652 3.666 -0.049
-0.046 0.087 -0.011 0.007 0.050 -0.057 0.112 0.003 0.016 0.097 0.019 0.004 -1.247 -0.003 -0.049 0.419
0.007 0.011 -0.085 -0.020 -0.002 0.016 0.015 -0.144 -0.016 -0.004 0.044 0.009 -0.003 -1.322 -0.271 0.005
0.080 0.007 -0.011 0.084 0.046 0.109 0.018 -0.012 0.108 0.075 -0.011 0.002 -0.049 -0.271 -1.168 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3159.55841 1708.48556 2292.84594 -212.11208 -198.18402 -292.83473
Hartree 4515.67811 3142.24154 3633.31923 -157.90568 -126.24260 -288.06418
E(xc) -386.02097 -386.20332 -385.73141 -0.17631 -0.20086 -0.09133
Local -8745.50982 -5939.54761 -6997.40266 366.83680 319.63978 578.83377
n-local -115.63745 -115.66275 -112.61196 0.46458 -0.50589 5.69214
augment 192.83498 194.38014 192.96947 -0.13105 -0.21381 -0.33251
Kinetic 1363.60471 1379.19214 1359.72904 2.61824 5.67357 -3.96517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3841638 -5.0064329 -4.7744919 -0.4054935 -0.0338197 -0.7620246
in kB -1.6065276 -2.3766498 -2.2665430 -0.1924956 -0.0160549 -0.3617477
external PRESSURE = -2.0832402 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
-----------------------------------------------------------------------------------------------
-.123E+02 -.368E+02 -.150E+02 0.127E+02 0.353E+02 0.133E+02 -.391E+00 0.147E+01 0.170E+01 0.463E-02 -.137E-01 0.723E-02
-.230E+02 -.238E+03 0.632E+02 0.163E+02 0.233E+03 -.526E+02 0.671E+01 0.420E+01 -.107E+02 0.322E-03 -.118E-02 -.148E-02
-.332E+02 0.749E+02 -.243E+03 0.257E+02 -.929E+02 0.241E+03 0.748E+01 0.181E+02 0.286E+01 0.859E-03 -.300E-02 0.792E-03
-.256E+03 0.136E+03 0.714E+02 0.271E+03 -.123E+03 -.624E+02 -.148E+02 -.130E+02 -.904E+01 0.238E-02 -.500E-03 0.388E-03
0.113E+03 0.120E+02 -.145E+02 -.905E+02 -.140E+02 0.292E+00 -.224E+02 0.201E+01 0.142E+02 -.137E-02 0.607E-03 0.522E-03
-.201E+03 -.207E+03 0.202E+02 0.204E+03 0.209E+03 -.201E+02 -.289E+01 -.180E+01 -.734E-01 0.450E-02 0.265E-02 0.924E-03
0.946E+02 -.176E+03 0.213E+03 -.970E+02 0.177E+03 -.216E+03 0.234E+01 -.983E+00 0.292E+01 -.350E-02 0.126E-02 -.506E-02
-.245E+03 0.479E+01 -.167E+03 0.248E+03 -.471E+01 0.168E+03 -.324E+01 -.599E-01 -.687E+00 -.173E-02 -.107E-02 -.201E-03
0.628E+02 -.101E+03 -.255E+03 -.646E+02 0.103E+03 0.257E+03 0.177E+01 -.185E+01 -.231E+01 0.151E-02 -.141E-02 -.190E-02
-.990E+02 0.950E+02 0.266E+03 0.986E+02 -.957E+02 -.269E+03 0.453E+00 0.705E+00 0.330E+01 0.121E-02 -.121E-02 -.575E-04
-.675E+02 0.285E+03 -.449E+02 0.668E+02 -.288E+03 0.461E+02 0.648E+00 0.304E+01 -.120E+01 0.214E-02 0.187E-02 -.135E-02
0.191E+03 -.159E+03 -.114E+02 -.192E+03 0.161E+03 0.111E+02 0.139E+01 -.243E+01 0.382E+00 -.154E-02 0.901E-03 0.925E-03
0.139E+03 0.155E+03 -.143E+03 -.139E+03 -.158E+03 0.145E+03 0.452E+00 0.238E+01 -.157E+01 -.173E-02 0.103E-02 0.150E-02
-.185E+02 -.952E+02 0.460E+00 0.178E+02 0.101E+03 -.322E+00 0.724E+00 -.536E+01 -.128E+00 0.449E-03 0.994E-03 0.337E-04
-.668E+02 -.314E+02 -.475E+02 0.694E+02 0.300E+02 0.523E+02 -.253E+01 0.136E+01 -.477E+01 0.795E-03 0.925E-04 0.644E-03
-.746E+02 -.220E+02 0.561E+02 0.780E+02 0.211E+02 -.600E+02 -.345E+01 0.991E+00 0.394E+01 0.918E-03 0.201E-03 -.465E-03
0.262E+02 -.906E+02 0.251E+02 -.273E+02 0.959E+02 -.248E+02 0.105E+01 -.528E+01 -.311E+00 -.467E-03 0.668E-03 -.624E-03
0.735E+02 -.120E+02 0.479E+02 -.784E+02 0.920E+01 -.482E+02 0.496E+01 0.279E+01 0.223E+00 -.823E-03 -.187E-03 -.833E-03
-.183E+02 -.191E+02 0.927E+02 0.207E+02 0.183E+02 -.973E+02 -.242E+01 0.825E+00 0.466E+01 -.269E-03 -.407E-05 -.111E-02
0.920E+02 0.144E+02 -.855E+01 -.969E+02 -.135E+02 0.128E+02 0.489E+01 -.800E+00 -.418E+01 0.518E-04 0.128E-03 -.293E-03
0.232E+02 0.132E+02 0.186E+02 -.232E+02 -.132E+02 -.186E+02 -.243E-01 0.114E-01 0.290E-01 -.111E-03 -.660E-04 -.687E-03
-.853E+02 0.302E+02 0.522E+01 0.882E+02 -.328E+02 -.929E+01 -.289E+01 0.258E+01 0.410E+01 -.188E-03 -.236E-03 0.294E-04
-.634E+02 -.631E+02 -.374E+02 0.653E+02 0.680E+02 0.379E+02 -.188E+01 -.493E+01 -.480E+00 -.142E-04 -.263E-03 0.518E-04
-.484E+02 0.345E+02 -.809E+02 0.496E+02 -.371E+02 0.855E+02 -.120E+01 0.258E+01 -.462E+01 -.578E-04 -.116E-03 -.196E-03
-.319E+01 0.149E+02 -.968E+02 0.407E+01 -.171E+02 0.102E+03 -.900E+00 0.217E+01 -.487E+01 0.141E-03 -.197E-03 -.200E-03
0.621E+02 -.170E+02 -.455E+02 -.677E+02 0.168E+02 0.445E+02 0.552E+01 0.241E+00 0.935E+00 0.292E-03 -.549E-04 -.302E-04
-.923E+01 -.831E+02 -.481E+02 0.106E+02 0.883E+02 0.484E+02 -.138E+01 -.512E+01 -.339E+00 0.866E-04 -.171E-03 -.135E-03
-.304E+02 -.363E+02 0.782E+02 0.308E+02 0.413E+02 -.805E+02 -.367E+00 -.503E+01 0.228E+01 0.178E-03 -.455E-03 -.424E-03
-.658E+02 0.480E+02 0.580E+02 0.701E+02 -.509E+02 -.599E+02 -.420E+01 0.291E+01 0.188E+01 0.157E-03 -.124E-03 -.850E-04
0.387E+02 0.517E+02 0.717E+02 -.433E+02 -.540E+02 -.736E+02 0.458E+01 0.226E+01 0.183E+01 0.142E-03 -.881E-04 -.376E-03
0.431E+02 0.832E+02 0.178E+02 -.476E+02 -.857E+02 -.195E+02 0.446E+01 0.244E+01 0.174E+01 0.603E-03 0.236E-03 -.312E-03
-.141E+02 0.564E+02 -.706E+02 0.138E+02 -.561E+02 0.761E+02 0.342E+00 -.363E+00 -.558E+01 0.506E-03 0.313E-03 -.224E-03
-.623E+02 0.771E+02 0.842E+01 0.665E+02 -.804E+02 -.959E+01 -.419E+01 0.326E+01 0.115E+01 0.279E-03 0.270E-03 -.196E-03
0.150E+02 -.728E+02 0.291E+02 -.126E+02 0.768E+02 -.322E+02 -.241E+01 -.401E+01 0.308E+01 -.295E-03 0.257E-03 0.610E-04
0.823E+02 -.697E+01 0.268E+02 -.869E+02 0.581E+01 -.291E+02 0.456E+01 0.113E+01 0.233E+01 -.147E-03 0.284E-03 0.280E-03
0.439E+02 -.477E+02 -.617E+02 -.452E+02 0.497E+02 0.665E+02 0.122E+01 -.197E+01 -.475E+01 -.370E-03 0.133E-03 0.185E-03
0.318E+02 0.232E+00 -.832E+02 -.325E+02 0.152E+01 0.881E+02 0.597E+00 -.175E+01 -.493E+01 -.397E-03 0.103E-03 0.269E-03
-.838E+01 0.765E+02 -.272E+02 0.121E+02 -.807E+02 0.272E+02 -.373E+01 0.420E+01 -.475E-01 -.242E-03 0.219E-03 0.348E-03
0.760E+02 0.471E+02 -.303E+01 -.807E+02 -.491E+02 0.165E+01 0.465E+01 0.207E+01 0.135E+01 -.228E-03 0.276E-03 0.454E-03
0.318E+03 0.184E+03 0.308E+03 -.315E+03 -.197E+03 -.340E+03 -.268E+01 0.128E+02 0.320E+02 0.271E-03 -.616E-04 -.180E-02
-----------------------------------------------------------------------------------------------
0.191E+02 -.217E+02 -.264E+02 0.000E+00 0.171E-12 -.171E-12 -.191E+02 0.217E+02 0.264E+02 0.896E-02 -.116E-01 -.340E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.08867 7.27264 7.18977 0.013093 -0.014271 -0.028131
8.41767 9.14255 6.37976 0.011797 -0.003831 -0.013917
8.52861 7.18801 9.20363 0.027088 0.002980 -0.015613
9.43441 5.84709 6.46587 0.003886 -0.016179 -0.019995
4.88958 7.18420 8.29939 -0.010939 0.023363 0.041571
9.67886 9.83291 6.54458 0.000389 0.001660 -0.002274
7.63203 9.58174 5.24391 0.006980 0.002249 -0.007625
9.96826 7.24589 9.45163 -0.000116 0.015176 0.011018
7.78685 7.94091 10.20527 0.003586 0.003849 -0.035793
9.39548 5.77410 5.01052 0.029367 0.002011 -0.023362
9.23639 4.53403 7.07169 0.015551 0.004492 0.004800
4.04490 8.32731 8.22842 -0.036797 0.002787 0.032072
4.47085 6.16061 9.19569 -0.001720 -0.023998 0.007827
9.52296 10.92896 6.56651 -0.011352 -0.003456 0.009841
10.16630 9.54621 7.48772 0.003199 -0.008729 -0.005983
10.39232 9.62407 5.71878 0.005597 0.018344 -0.004318
7.42728 10.66793 5.31393 -0.002917 -0.009055 0.010270
6.67452 9.04322 5.21180 0.011147 -0.014597 -0.020311
8.14861 9.40997 4.27584 0.013450 0.017726 -0.012860
5.73072 6.77065 6.93964 -0.006664 0.022540 0.054619
2.85214 5.69200 5.51719 -0.009301 0.017875 0.035261
10.52065 6.74529 8.64235 0.030431 -0.010087 0.019846
10.35372 8.28415 9.54629 0.016973 -0.014516 0.026434
10.20598 6.72382 10.39721 -0.009594 -0.009202 0.028119
7.97976 7.49504 11.20026 -0.017441 0.005914 -0.016523
6.70557 7.89268 10.01395 0.001530 -0.012560 -0.053537
8.08265 9.01009 10.26945 -0.018357 0.000347 -0.030322
9.46495 6.78263 4.57396 0.049000 -0.020560 -0.016518
10.24765 5.17820 4.63705 0.028943 -0.021952 -0.004504
8.46277 5.30378 4.63660 0.032134 0.001911 -0.039950
8.31652 4.03090 6.70638 0.016489 -0.016392 0.002163
9.17013 4.61859 8.16704 0.030511 -0.001298 -0.024447
10.09017 3.87485 6.82882 0.025107 -0.006293 -0.018792
4.52163 9.11535 7.62629 -0.038424 0.010049 0.013106
3.07067 8.08307 7.74352 -0.013322 -0.027882 0.030142
3.79111 8.73288 9.23174 -0.044492 0.009765 0.008078
4.34229 6.54145 10.23281 -0.048990 -0.000825 0.024798
5.20380 5.33947 9.20658 -0.046157 0.024512 0.018035
3.48186 5.73407 8.91141 -0.030117 0.027830 -0.018163
6.47639 6.63043 6.26186 -0.029547 0.020303 0.034938
-----------------------------------------------------------------------------------
total drift: 0.009330 0.002279 0.007220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4718989626 eV
energy without entropy= -204.3590035745 energy(sigma->0) = -204.43426717
d Force = 0.1753080E-01[ 0.168E-01, 0.183E-01] d Energy = 0.1755555E-01-0.248E-04
d Force = 0.1009258E+02[ 0.102E+02, 0.997E+01] d Ewald = 0.1009262E+02-0.399E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.263E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.5794
eigenvalue spectrum of G is 40.6333 40.6333 13.6512 13.6512 5.2634 5.2634 0.8524 1.3846 1.3846 1.3211
1.3211 0.9833 0.9833 0.6826 0.6826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6211840E-02 (-0.3634423E+00)
number of electron 98.0000028 magnetization
augmentation part 10.3247194 magnetization
free energy = -0.204478103585E+03 energy without entropy= -0.204362981368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2886116E-01 (-0.1290887E-01)
number of electron 98.0000029 magnetization
augmentation part 10.2965626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0929
0.0929
free energy = -0.204506964743E+03 energy without entropy= -0.204430702294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3077528E-01 (-0.1706679E-01)
number of electron 98.0000029 magnetization
augmentation part 10.3355020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2575
0.4495 0.0656
free energy = -0.204476189461E+03 energy without entropy= -0.204370189563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9982632E-02 (-0.3681691E-02)
number of electron 98.0000028 magnetization
augmentation part 10.3142128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4150
1.0812 0.1004 0.0634
free energy = -0.204486172092E+03 energy without entropy= -0.204361141968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4431697E-02 (-0.1607889E-02)
number of electron 98.0000028 magnetization
augmentation part 10.3260684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
1.4019 0.6084 0.0629 0.0993
free energy = -0.204481740395E+03 energy without entropy= -0.204367226693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1335051E-02 (-0.5572125E-03)
number of electron 98.0000029 magnetization
augmentation part 10.3246836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.1271 0.9799 0.0630 0.0992 0.2798
free energy = -0.204483075446E+03 energy without entropy= -0.204372470471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1708065E-03 (-0.2500212E-03)
number of electron 98.0000029 magnetization
augmentation part 10.3242299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.2036 0.9853 0.5177 0.0630 0.0992 0.2872
free energy = -0.204482904639E+03 energy without entropy= -0.204370556049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9497955E-04 (-0.6653562E-04)
number of electron 98.0000029 magnetization
augmentation part 10.3239672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.3008 1.0330 1.0330 0.0630 0.0992 0.2820 0.2820
free energy = -0.204482999619E+03 energy without entropy= -0.204370310592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5859228E-05 (-0.1142334E-04)
number of electron 98.0000029 magnetization
augmentation part 10.3241260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
2.3556 1.2477 1.2477 0.8345 0.0630 0.0992 0.2856 0.2856
free energy = -0.204483005478E+03 energy without entropy= -0.204370005535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9178894E-05 (-0.1157228E-05)
number of electron 98.0000029 magnetization
augmentation part 10.3241260 magnetization
free energy = -0.204483014657E+03 energy without entropy= -0.204370097621E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8562 2 -72.9118 3 -72.7416 4 -72.7438 5 -73.0017
6 -58.8392 7 -58.6340 8 -58.6684 9 -58.6201 10 -58.5742
11 -58.5757 12 -58.8266 13 -58.8094 14 -41.5049 15 -41.7262
16 -41.4140 17 -41.3599 18 -41.3604 19 -41.2808 20 -42.0037
21 -39.6350 22 -41.5056 23 -41.2968 24 -41.3640 25 -41.3240
26 -41.4422 27 -41.2069 28 -41.4892 29 -41.3407 30 -41.1295
31 -41.1865 32 -41.4260 33 -41.3615 34 -41.5483 35 -41.7132
36 -41.7366 37 -41.7432 38 -41.5034 39 -41.6970 40 -78.8834
E-fermi : -4.4523 XC(G=0): -1.3674 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7144 2.00000
2 -25.4994 2.00000
3 -25.4321 2.00000
4 -25.3332 2.00000
5 -25.2194 2.00000
6 -22.5231 2.00000
7 -21.9823 2.00000
8 -21.7552 2.00000
9 -21.6453 2.00000
10 -21.4778 2.00000
11 -17.2596 2.00000
12 -17.1404 2.00000
13 -16.9953 2.00000
14 -16.9021 2.00000
15 -14.8886 2.00000
16 -14.4370 2.00000
17 -14.3947 2.00000
18 -14.3468 2.00000
19 -12.3499 2.00000
20 -11.2325 2.00000
21 -11.1447 2.00000
22 -10.9354 2.00000
23 -10.7565 2.00000
24 -10.7511 2.00000
25 -10.6455 2.00000
26 -10.5969 2.00000
27 -10.4725 2.00000
28 -10.4168 2.00000
29 -10.3782 2.00000
30 -10.2365 2.00000
31 -9.7487 2.00000
32 -9.1626 2.00000
33 -9.0675 2.00000
34 -9.0243 2.00000
35 -8.9795 2.00000
36 -8.8585 2.00000
37 -8.6682 2.00000
38 -8.5708 2.00000
39 -8.4408 2.00000
40 -8.3465 2.00000
41 -7.5151 2.00000
42 -7.2292 2.00000
43 -7.1090 2.00000
44 -5.9477 2.00000
45 -5.6672 2.00000
46 -4.8618 2.01366
47 -4.6287 2.01641
48 -4.5503 1.72939
49 -4.4745 1.18714
50 -4.4586 1.05339
51 -1.3588 -0.00000
52 -0.4133 -0.00000
53 -0.0096 -0.00000
54 0.1074 -0.00000
55 0.1484 -0.00000
56 0.3018 -0.00000
57 0.3656 -0.00000
58 0.5727 -0.00000
59 0.6914 -0.00000
60 0.7202 -0.00000
61 0.7854 -0.00000
62 0.9504 0.00000
63 0.9600 0.00000
64 0.9864 0.00000
65 1.0421 0.00000
66 1.0850 0.00000
67 1.2103 0.00000
68 1.2632 0.00000
69 1.3331 0.00000
70 1.3635 0.00000
71 1.4519 0.00000
72 1.4689 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
-24.956 0.032 -0.003 0.015 -0.002 7.524 -0.016 0.002
0.032 -24.921 0.002 0.010 -0.004 -0.016 7.507 -0.001
-0.003 0.002 -24.928 0.029 0.020 0.002 -0.001 7.511
0.015 0.010 0.029 -24.960 0.045 -0.007 -0.005 -0.013
-0.002 -0.004 0.020 0.045 -24.955 0.001 0.002 -0.010
7.524 -0.016 0.002 -0.007 0.001 2.437 0.007 -0.001
-0.016 7.507 -0.001 -0.005 0.002 0.007 2.444 0.001
0.002 -0.001 7.511 -0.013 -0.010 -0.001 0.001 2.442
-0.007 -0.005 -0.013 7.526 -0.021 0.002 0.001 0.005
0.001 0.002 -0.010 -0.021 7.524 -0.000 -0.001 0.004
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.002 -0.001
-0.001 -0.002 -0.003 -0.008 0.003 0.002 0.003 0.003
-0.001 0.004 -0.002 -0.000 -0.003 -0.000 0.001 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3164.26940 1706.25300 2283.35878 -214.29885 -197.08627 -298.97885
Hartree 4519.41844 3139.09808 3625.72131 -159.73058 -125.33246 -293.57935
E(xc) -386.01338 -386.19985 -385.73937 -0.17640 -0.19941 -0.08954
Local -8754.04170 -5934.00752 -6980.40626 370.73467 317.73498 590.49469
n-local -115.60558 -115.65029 -112.67602 0.45765 -0.50044 5.60726
augment 192.84193 194.37552 192.98213 -0.11845 -0.22089 -0.31782
Kinetic 1363.59971 1379.05375 1359.82100 2.71952 5.57448 -3.85542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4233048 -4.9694424 -4.8305634 -0.4124315 -0.0300224 -0.7190519
in kB -1.6251085 -2.3590898 -2.2931612 -0.1957891 -0.0142522 -0.3413478
external PRESSURE = -2.0924532 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
-----------------------------------------------------------------------------------------------
-.124E+02 -.362E+02 -.116E+02 0.128E+02 0.347E+02 0.996E+01 -.397E+00 0.149E+01 0.165E+01 0.657E-02 0.642E-02 -.239E-01
-.234E+02 -.237E+03 0.639E+02 0.167E+02 0.232E+03 -.534E+02 0.663E+01 0.428E+01 -.106E+02 0.108E-02 0.742E-03 -.398E-02
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0.111E+03 0.105E+02 -.159E+02 -.883E+02 -.123E+02 0.192E+01 -.226E+02 0.186E+01 0.140E+02 -.196E-02 0.234E-02 0.168E-02
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0.264E+02 -.906E+02 0.249E+02 -.275E+02 0.959E+02 -.245E+02 0.106E+01 -.528E+01 -.333E+00 0.424E-03 -.332E-03 -.379E-04
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0.233E+02 0.132E+02 0.186E+02 -.233E+02 -.132E+02 -.186E+02 -.245E-01 0.117E-01 0.294E-01 -.113E-03 -.146E-03 -.823E-03
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0.620E+02 -.169E+02 -.453E+02 -.675E+02 0.166E+02 0.443E+02 0.552E+01 0.257E+00 0.962E+00 -.866E-03 0.555E-03 -.667E-04
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-.306E+02 -.363E+02 0.781E+02 0.311E+02 0.414E+02 -.804E+02 -.397E+00 -.503E+01 0.229E+01 0.275E-03 -.592E-04 -.215E-03
-.658E+02 0.482E+02 0.578E+02 0.700E+02 -.512E+02 -.596E+02 -.419E+01 0.293E+01 0.186E+01 -.417E-04 0.327E-03 0.539E-04
0.388E+02 0.515E+02 0.717E+02 -.433E+02 -.537E+02 -.736E+02 0.458E+01 0.225E+01 0.184E+01 0.388E-03 0.248E-04 -.513E-03
0.432E+02 0.832E+02 0.176E+02 -.476E+02 -.857E+02 -.194E+02 0.446E+01 0.244E+01 0.173E+01 0.553E-03 -.282E-04 -.816E-03
-.143E+02 0.564E+02 -.706E+02 0.140E+02 -.560E+02 0.762E+02 0.328E+00 -.368E+00 -.559E+01 0.834E-03 -.405E-03 -.716E-03
-.623E+02 0.771E+02 0.849E+01 0.665E+02 -.803E+02 -.966E+01 -.418E+01 0.325E+01 0.116E+01 0.444E-03 0.336E-03 -.578E-03
0.150E+02 -.727E+02 0.294E+02 -.126E+02 0.767E+02 -.324E+02 -.239E+01 -.400E+01 0.309E+01 -.128E-03 0.643E-03 -.155E-03
0.822E+02 -.657E+01 0.268E+02 -.868E+02 0.538E+01 -.291E+02 0.455E+01 0.116E+01 0.232E+01 -.301E-03 0.401E-03 0.377E-03
0.439E+02 -.478E+02 -.616E+02 -.452E+02 0.498E+02 0.663E+02 0.123E+01 -.200E+01 -.474E+01 -.546E-03 0.104E-03 0.101E-03
0.319E+02 0.499E+00 -.831E+02 -.326E+02 0.121E+01 0.880E+02 0.615E+00 -.172E+01 -.492E+01 -.772E-03 0.151E-03 0.262E-03
-.839E+01 0.766E+02 -.270E+02 0.121E+02 -.808E+02 0.271E+02 -.373E+01 0.422E+01 -.438E-01 -.518E-03 -.199E-03 0.312E-03
0.760E+02 0.469E+02 -.262E+01 -.807E+02 -.489E+02 0.121E+01 0.465E+01 0.204E+01 0.139E+01 -.411E-03 0.230E-03 0.516E-03
0.319E+03 0.185E+03 0.306E+03 -.316E+03 -.198E+03 -.338E+03 -.253E+01 0.130E+02 0.319E+02 -.549E-03 -.126E-03 -.670E-03
-----------------------------------------------------------------------------------------------
0.192E+02 -.218E+02 -.262E+02 -.568E-13 -.284E-13 0.284E-12 -.192E+02 0.218E+02 0.262E+02 0.161E-01 0.198E-01 -.451E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.09278 7.27033 7.18514 0.006795 -0.013423 -0.011851
8.42224 9.14025 6.37616 0.004572 -0.009895 -0.014821
8.53027 7.18735 9.19947 0.021842 0.008581 -0.015284
9.43880 5.84665 6.46160 0.006393 -0.012837 -0.023794
4.88780 7.19048 8.31145 -0.010131 0.012631 0.044399
9.68088 9.83406 6.54406 0.011024 0.003949 -0.001471
7.63503 9.58169 5.24245 0.010777 -0.000640 -0.014384
9.96875 7.24435 9.45192 0.007848 -0.026745 0.013688
7.78394 7.94055 10.19743 -0.006962 -0.005507 -0.034751
9.40322 5.77178 5.00613 0.030087 -0.023177 -0.015858
9.24125 4.53454 7.06936 0.025058 -0.016162 -0.027463
4.03756 8.32913 8.23559 -0.031716 0.001748 -0.002660
4.46384 6.16189 9.20032 -0.024083 0.024940 0.022158
9.52083 10.92945 6.56865 -0.009642 -0.002259 0.009836
10.16900 9.54700 7.48682 -0.000675 -0.010527 -0.006953
10.39617 9.63017 5.71843 0.001617 0.017628 -0.003741
7.42757 10.66694 5.31683 -0.005145 -0.004609 0.008107
6.67877 9.04102 5.20857 0.010554 -0.014364 -0.020353
8.15199 9.41503 4.27349 0.010028 0.018623 -0.009160
5.72997 6.77243 6.94968 -0.000236 0.025661 0.059909
2.85451 5.69770 5.52883 -0.011397 0.018189 0.035522
10.52302 6.74300 8.64380 0.025392 -0.002569 0.028742
10.35503 8.28130 9.54780 0.022700 0.007616 0.028358
10.20375 6.72088 10.39817 -0.013493 0.001988 0.013791
7.97359 7.49711 11.19428 -0.015486 0.007813 -0.021636
6.70334 7.88922 10.00098 0.008986 -0.010727 -0.049055
8.07637 9.01049 10.25995 -0.013426 0.006065 -0.027300
9.47822 6.77875 4.56807 0.047670 -0.006839 -0.019562
10.25436 5.17147 4.63656 0.022999 -0.015676 -0.003887
8.47012 5.30372 4.62990 0.034073 0.003356 -0.038644
8.32030 4.03109 6.70670 0.020641 -0.014999 0.003847
9.17788 4.62017 8.16412 0.027956 0.000097 -0.005254
10.09464 3.87469 6.82458 0.013114 0.001401 -0.013353
4.51052 9.11714 7.62992 -0.041903 0.003037 0.021787
3.06460 8.07698 7.75153 -0.010019 -0.024813 0.030649
3.78092 8.73818 9.23618 -0.046491 0.011173 0.025137
4.33112 6.53772 10.23976 -0.045763 -0.009082 0.001063
5.19466 5.34035 9.21045 -0.023597 0.002024 0.015929
3.47484 5.74040 8.90919 -0.032274 0.021329 -0.018468
6.47324 6.62620 6.27080 -0.027686 0.026998 0.036782
-----------------------------------------------------------------------------------
total drift: 0.012376 0.001200 0.018138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4830146568 eV
energy without entropy= -204.3700976206 energy(sigma->0) = -204.44537564
d Force = 0.1109335E-01[ 0.108E-01, 0.114E-01] d Energy = 0.1111569E-01-0.223E-04
d Force = 0.7008702E+01[ 0.706E+01, 0.696E+01] d Ewald = 0.7008715E+01-0.127E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.248E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.2356
eigenvalue spectrum of G is 45.0594 45.0594 14.9135 14.9135 4.3945 4.3945 1.5477 1.5477 0.1885 1.5179
1.5179 0.4797 0.9643 0.9643 1.0716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6187516E-02 (-0.2839602E+00)
number of electron 98.0000031 magnetization
augmentation part 10.3257796 magnetization
free energy = -0.204489192994E+03 energy without entropy= -0.204373853344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2898618E-01 (-0.1261876E-01)
number of electron 98.0000033 magnetization
augmentation part 10.2956926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0884
0.0884
free energy = -0.204518179174E+03 energy without entropy= -0.204443017998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3293533E-01 (-0.1528139E-01)
number of electron 98.0000031 magnetization
augmentation part 10.3348794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
0.4151 0.0654
free energy = -0.204485243848E+03 energy without entropy= -0.204379189528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9698757E-02 (-0.2626297E-02)
number of electron 98.0000031 magnetization
augmentation part 10.3165965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4072
1.0571 0.0636 0.1009
free energy = -0.204494942605E+03 energy without entropy= -0.204371139798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2951954E-02 (-0.1235882E-02)
number of electron 98.0000031 magnetization
augmentation part 10.3267039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
1.3691 0.4701 0.0632 0.0998
free energy = -0.204491990651E+03 energy without entropy= -0.204377051045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7174334E-03 (-0.4360769E-03)
number of electron 98.0000031 magnetization
augmentation part 10.3255340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1403 0.9585 0.0633 0.0998 0.2711
free energy = -0.204492708084E+03 energy without entropy= -0.204381407789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2754953E-04 (-0.1435631E-03)
number of electron 98.0000031 magnetization
augmentation part 10.3248878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
2.2207 0.9688 0.5561 0.0633 0.0998 0.2770
free energy = -0.204492735634E+03 energy without entropy= -0.204380206055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6341172E-04 (-0.5318129E-04)
number of electron 98.0000031 magnetization
augmentation part 10.3246499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
2.3109 1.0281 1.0281 0.0633 0.0998 0.2784 0.2784
free energy = -0.204492799046E+03 energy without entropy= -0.204380074579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2028137E-05 (-0.1251952E-04)
number of electron 98.0000031 magnetization
augmentation part 10.3248111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
2.3593 1.2106 1.2106 0.8003 0.0633 0.0998 0.2771 0.2840
free energy = -0.204492797018E+03 energy without entropy= -0.204379726594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7606059E-05 (-0.8543077E-06)
number of electron 98.0000031 magnetization
augmentation part 10.3248111 magnetization
free energy = -0.204492804624E+03 energy without entropy= -0.204379781933E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8561 2 -72.9109 3 -72.7425 4 -72.7421 5 -73.0004
6 -58.8387 7 -58.6352 8 -58.6700 9 -58.6169 10 -58.5756
11 -58.5745 12 -58.8252 13 -58.8080 14 -41.5072 15 -41.7247
16 -41.4151 17 -41.3617 18 -41.3587 19 -41.2833 20 -42.0156
21 -39.6325 22 -41.5073 23 -41.2890 24 -41.3647 25 -41.3221
26 -41.4350 27 -41.2030 28 -41.4857 29 -41.3433 30 -41.1332
31 -41.1861 32 -41.4199 33 -41.3649 34 -41.5476 35 -41.7150
36 -41.7328 37 -41.7473 38 -41.5010 39 -41.6900 40 -78.8906
E-fermi : -4.4510 XC(G=0): -1.3678 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7146 2.00000
2 -25.4993 2.00000
3 -25.4340 2.00000
4 -25.3319 2.00000
5 -25.2201 2.00000
6 -22.5256 2.00000
7 -21.9834 2.00000
8 -21.7573 2.00000
9 -21.6454 2.00000
10 -21.4810 2.00000
11 -17.2576 2.00000
12 -17.1399 2.00000
13 -16.9965 2.00000
14 -16.9029 2.00000
15 -14.8898 2.00000
16 -14.4359 2.00000
17 -14.3923 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3168.47741 1703.03159 2275.70012 -216.65392 -196.62942 -303.85149
Hartree 4522.67237 3135.56591 3619.28642 -161.55854 -124.82353 -298.00472
E(xc) -386.01016 -386.20078 -385.74865 -0.17677 -0.19944 -0.08756
Local -8761.53857 -5927.18515 -6966.32904 374.78687 316.82493 599.77786
n-local -115.60102 -115.64008 -112.73760 0.45060 -0.49588 5.54672
augment 192.85037 194.37800 192.99448 -0.10904 -0.22514 -0.30735
Kinetic 1363.61174 1378.97710 1359.90538 2.82176 5.51209 -3.76775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4299917 -4.9655367 -4.8210239 -0.4390410 -0.0363836 -0.6942937
in kB -1.6282829 -2.3572357 -2.2886326 -0.2084212 -0.0172720 -0.3295946
external PRESSURE = -2.0913837 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
-----------------------------------------------------------------------------------------------
-.124E+02 -.354E+02 -.896E+01 0.128E+02 0.339E+02 0.735E+01 -.408E+00 0.150E+01 0.162E+01 0.781E-02 0.525E-02 -.148E-01
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0.150E+02 -.726E+02 0.296E+02 -.127E+02 0.766E+02 -.327E+02 -.238E+01 -.401E+01 0.311E+01 -.115E-03 0.731E-03 -.188E-03
0.822E+02 -.622E+01 0.268E+02 -.868E+02 0.499E+01 -.291E+02 0.455E+01 0.120E+01 0.232E+01 -.423E-03 0.412E-03 0.282E-03
0.439E+02 -.479E+02 -.614E+02 -.452E+02 0.499E+02 0.661E+02 0.124E+01 -.201E+01 -.472E+01 -.557E-03 0.204E-03 0.243E-03
0.320E+02 0.760E+00 -.831E+02 -.327E+02 0.930E+00 0.880E+02 0.633E+00 -.169E+01 -.493E+01 -.626E-03 0.103E-03 0.460E-03
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0.760E+02 0.467E+02 -.225E+01 -.806E+02 -.487E+02 0.821E+00 0.464E+01 0.202E+01 0.142E+01 -.501E-03 0.713E-04 0.527E-03
0.320E+03 0.185E+03 0.304E+03 -.317E+03 -.198E+03 -.336E+03 -.243E+01 0.132E+02 0.319E+02 -.414E-03 -.459E-03 -.123E-04
-----------------------------------------------------------------------------------------------
0.193E+02 -.219E+02 -.261E+02 0.227E-12 -.114E-12 0.227E-12 -.193E+02 0.218E+02 0.262E+02 0.178E-01 0.104E-01 -.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.09590 7.26823 7.18157 0.006860 -0.013362 -0.005792
8.42594 9.13792 6.37297 0.013876 -0.006416 -0.013266
8.53267 7.18728 9.19577 0.010315 0.006292 -0.016415
9.44182 5.84598 6.45744 0.006593 -0.011231 -0.021493
4.88557 7.19577 8.32252 -0.001520 0.024914 0.032734
9.68279 9.83511 6.54343 0.000757 -0.010799 0.005131
7.63791 9.58159 5.24096 -0.009495 -0.017106 -0.010939
9.96966 7.24224 9.45288 0.025008 0.003872 0.016343
7.78173 7.94001 10.19025 -0.004777 -0.000880 -0.031057
9.41000 5.76925 5.00219 0.028504 -0.000908 -0.021213
9.24569 4.53442 7.06642 0.014932 -0.005702 0.004463
4.03072 8.33069 8.24111 -0.021936 0.003978 0.025493
4.45745 6.16387 9.20485 -0.042522 0.007703 0.009766
9.51865 10.92957 6.57056 -0.007864 0.005486 0.010087
10.17136 9.54739 7.48587 -0.003289 -0.010508 -0.008897
10.39916 9.63547 5.71800 0.003426 0.016517 -0.008709
7.42761 10.66579 5.31942 -0.006274 0.002120 0.006084
6.68240 9.03861 5.20550 0.022811 -0.005736 -0.021403
8.15500 9.41943 4.27158 0.012934 0.018676 -0.014900
5.72879 6.77444 6.95802 0.003369 0.028423 0.067533
2.85592 5.70266 5.53891 -0.013226 0.018589 0.035844
10.52633 6.74122 8.64635 0.025091 -0.005586 0.025515
10.35724 8.27949 9.55031 0.014308 -0.013002 0.026206
10.20161 6.71863 10.39971 -0.013936 -0.000002 0.015996
7.96837 7.49893 11.18879 -0.013816 0.008007 -0.024497
6.70208 7.88607 9.98900 0.007408 -0.010324 -0.046885
8.07114 9.01112 10.25165 -0.012045 -0.001059 -0.025554
9.49013 6.77563 4.56276 0.045027 -0.015903 -0.014157
10.26025 5.16577 4.63649 0.028151 -0.018976 -0.008013
8.47693 5.30385 4.62296 0.029459 -0.000489 -0.038257
8.32387 4.03049 6.70727 0.017504 -0.018437 -0.000870
9.18481 4.62155 8.16183 0.028285 -0.003576 -0.023786
10.09850 3.87514 6.82067 0.024458 -0.009508 -0.017030
4.50064 9.11846 7.63332 -0.037267 0.006789 0.017401
3.05944 8.07183 7.75854 -0.025000 -0.026875 0.020352
3.77128 8.74335 9.24039 -0.040844 0.000707 0.008105
4.32092 6.53397 10.24554 -0.046830 -0.002778 0.007885
5.18686 5.34107 9.21376 -0.021884 0.003499 0.016736
3.46841 5.74558 8.90713 -0.020573 0.023233 -0.012866
6.47009 6.62382 6.27845 -0.025976 0.030357 0.034328
-----------------------------------------------------------------------------------
total drift: 0.009122 -0.005477 0.028790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4928046236 eV
energy without entropy= -204.3797819327 energy(sigma->0) = -204.45513039
d Force = 0.9746283E-02[ 0.947E-02, 0.100E-01] d Energy = 0.9789967E-02-0.437E-04
d Force = 0.6672068E+01[ 0.671E+01, 0.664E+01] d Ewald = 0.6672067E+01 0.146E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.234E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.1401
eigenvalue spectrum of G is 54.4723 54.4723 18.1337 18.1337 4.6713 4.6713 2.2267 2.2267 1.5984 1.5984
0.6042 1.0266 1.0266 1.1198 1.1198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5087846E-02 (-0.1329557E+00)
number of electron 98.0000033 magnetization
augmentation part 10.3256133 magnetization
free energy = -0.204497884864E+03 energy without entropy= -0.204383171116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1272470E-01 (-0.6631403E-02)
number of electron 98.0000035 magnetization
augmentation part 10.3073834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0902
0.0902
free energy = -0.204510609563E+03 energy without entropy= -0.204419833908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1516454E-01 (-0.7809513E-02)
number of electron 98.0000033 magnetization
augmentation part 10.3328242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
0.3530 0.0652
free energy = -0.204495445020E+03 energy without entropy= -0.204387087050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4778250E-02 (-0.1288278E-02)
number of electron 98.0000033 magnetization
augmentation part 10.3196316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4233
1.1054 0.1016 0.0628
free energy = -0.204500223270E+03 energy without entropy= -0.204380128560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1072763E-02 (-0.3910154E-03)
number of electron 98.0000033 magnetization
augmentation part 10.3262331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
1.4859 0.6837 0.0625 0.1011
free energy = -0.204499150507E+03 energy without entropy= -0.204385151965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4576005E-03 (-0.1606409E-03)
number of electron 98.0000034 magnetization
augmentation part 10.3254817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.1323 0.9638 0.0625 0.1011 0.2830
free energy = -0.204499608107E+03 energy without entropy= -0.204388198118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1190471E-03 (-0.7595497E-04)
number of electron 98.0000034 magnetization
augmentation part 10.3251193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.2406 0.9479 0.7346 0.0625 0.1011 0.2883
free energy = -0.204499489060E+03 energy without entropy= -0.204386705286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7127819E-04 (-0.2670747E-04)
number of electron 98.0000034 magnetization
augmentation part 10.3250047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
2.3076 1.0204 1.0204 0.0625 0.1011 0.2830 0.2830
free energy = -0.204499560339E+03 energy without entropy= -0.204386685372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.5497743E-05 (-0.8184753E-05)
number of electron 98.0000034 magnetization
augmentation part 10.3250047 magnetization
free energy = -0.204499554841E+03 energy without entropy= -0.204386495302E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8556 2 -72.9115 3 -72.7407 4 -72.7423 5 -72.9989
6 -58.8387 7 -58.6363 8 -58.6702 9 -58.6136 10 -58.5769
11 -58.5748 12 -58.8233 13 -58.8055 14 -41.5034 15 -41.7278
16 -41.4139 17 -41.3578 18 -41.3661 19 -41.2830 20 -42.0200
21 -39.6311 22 -41.5077 23 -41.2926 24 -41.3677 25 -41.3213
26 -41.4281 27 -41.2017 28 -41.4885 29 -41.3427 30 -41.1352
31 -41.1847 32 -41.4259 33 -41.3635 34 -41.5485 35 -41.7109
36 -41.7350 37 -41.7474 38 -41.4968 39 -41.6917 40 -78.8935
E-fermi : -4.4502 XC(G=0): -1.3680 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7142 2.00000
2 -25.4988 2.00000
3 -25.4349 2.00000
4 -25.3307 2.00000
5 -25.2201 2.00000
6 -22.5259 2.00000
7 -21.9812 2.00000
8 -21.7566 2.00000
9 -21.6444 2.00000
10 -21.4810 2.00000
11 -17.2541 2.00000
12 -17.1406 2.00000
13 -16.9975 2.00000
14 -16.9045 2.00000
15 -14.8904 2.00000
16 -14.4353 2.00000
17 -14.3915 2.00000
18 -14.3470 2.00000
19 -12.3511 2.00000
20 -11.2295 2.00000
21 -11.1447 2.00000
22 -10.9330 2.00000
23 -10.7572 2.00000
24 -10.7468 2.00000
25 -10.6458 2.00000
26 -10.5955 2.00000
27 -10.4750 2.00000
28 -10.4172 2.00000
29 -10.3800 2.00000
30 -10.2364 2.00000
31 -9.7597 2.00000
32 -9.1577 2.00000
33 -9.0659 2.00000
34 -9.0230 2.00000
35 -8.9785 2.00000
36 -8.8611 2.00000
37 -8.6636 2.00000
38 -8.5740 2.00000
39 -8.4416 2.00000
40 -8.3479 2.00000
41 -7.5161 2.00000
42 -7.2355 2.00000
43 -7.1058 2.00000
44 -5.9547 2.00000
45 -5.6719 2.00000
46 -4.8614 2.01328
47 -4.6244 2.01204
48 -4.5491 1.73401
49 -4.4746 1.20509
50 -4.4544 1.03558
51 -1.3488 -0.00000
52 -0.4129 -0.00000
53 -0.0063 -0.00000
54 0.1087 -0.00000
55 0.1487 -0.00000
56 0.3017 -0.00000
57 0.3661 -0.00000
58 0.5755 -0.00000
59 0.6906 -0.00000
60 0.7202 -0.00000
61 0.7939 -0.00000
62 0.9502 0.00000
63 0.9589 0.00000
64 0.9857 0.00000
65 1.0424 0.00000
66 1.0854 0.00000
67 1.2118 0.00000
68 1.2623 0.00000
69 1.3365 0.00000
70 1.3670 0.00000
71 1.4527 0.00000
72 1.4675 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
-24.954 0.031 -0.003 0.014 -0.002 7.523 -0.015 0.002
0.031 -24.922 0.002 0.010 -0.004 -0.015 7.508 -0.001
-0.003 0.002 -24.928 0.028 0.019 0.002 -0.001 7.511
0.014 0.010 0.028 -24.959 0.043 -0.007 -0.005 -0.013
-0.002 -0.004 0.019 0.043 -24.953 0.001 0.002 -0.009
7.523 -0.015 0.002 -0.007 0.001 2.438 0.007 -0.001
-0.015 7.508 -0.001 -0.005 0.002 0.007 2.444 0.001
0.002 -0.001 7.511 -0.013 -0.009 -0.001 0.001 2.442
-0.007 -0.005 -0.013 7.526 -0.021 0.002 0.001 0.005
0.001 0.002 -0.009 -0.021 7.523 -0.000 -0.001 0.004
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.002 -0.001
-0.001 -0.002 -0.003 -0.008 0.002 0.002 0.003 0.002
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0.004 -0.000 0.001 0.005 -0.002 0.004 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.001 0.001 0.018 -0.003 0.000 0.006 0.002 0.000 0.001 0.078 -0.010 -0.132 -0.046
-0.000 2.003 0.000 -0.000 0.001 -0.003 0.016 -0.001 0.001 0.006 0.002 0.001 -0.141 -0.014 -0.010 0.086
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.020 0.003 0.001 0.001 0.002 0.019 0.147 0.023 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.017 0.006 0.002 0.007 -0.009 0.038 -0.132 0.006
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.017 0.000 -0.002 -0.084 0.005 -0.079 0.051
0.018 -0.003 0.000 0.006 0.002 0.105 -0.021 0.007 0.034 0.002 0.007 0.001 0.188 -0.030 -0.347 -0.058
-0.003 0.016 -0.001 0.001 0.006 -0.021 0.097 -0.008 0.016 0.035 0.011 -0.003 -0.343 -0.009 -0.047 0.111
0.000 -0.001 0.020 0.003 0.001 0.007 -0.008 0.122 0.031 0.010 0.021 0.001 0.004 0.464 0.051 0.002
0.006 0.001 0.003 0.017 0.006 0.034 0.016 0.031 0.084 0.043 0.048 0.007 -0.023 0.089 -0.344 0.015
0.002 0.006 0.001 0.006 0.017 0.002 0.035 0.010 0.043 0.106 -0.006 -0.001 -0.290 0.028 -0.248 0.098
0.000 0.002 0.001 0.002 0.000 0.007 0.011 0.021 0.048 -0.006 1.690 0.100 -0.039 -0.066 0.035 0.019
0.001 0.001 0.002 0.007 -0.002 0.001 -0.003 0.001 0.007 -0.001 0.100 0.013 -0.006 -0.019 -0.003 0.004
0.078 -0.141 0.019 -0.009 -0.084 0.188 -0.343 0.004 -0.023 -0.290 -0.039 -0.006 3.951 0.017 0.111 -1.251
-0.010 -0.014 0.147 0.038 0.005 -0.030 -0.009 0.464 0.089 0.028 -0.066 -0.019 0.017 4.092 0.625 -0.001
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-0.046 0.086 -0.011 0.006 0.051 -0.058 0.111 0.002 0.015 0.098 0.019 0.004 -1.251 -0.001 -0.050 0.420
0.006 0.010 -0.088 -0.022 -0.002 0.015 0.014 -0.146 -0.019 -0.005 0.041 0.008 -0.001 -1.314 -0.260 0.004
0.081 0.006 -0.013 0.082 0.048 0.110 0.017 -0.015 0.107 0.077 -0.011 0.002 -0.051 -0.261 -1.183 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3171.70264 1700.00905 2270.77474 -218.15615 -196.42947 -307.28991
Hartree 4525.25978 3132.63669 3614.90280 -162.90601 -124.64648 -301.07538
E(xc) -386.00837 -386.20294 -385.75432 -0.17657 -0.19891 -0.08681
Local -8767.41437 -5921.22894 -6956.94919 377.61931 316.48970 606.27005
n-local -115.58336 -115.65293 -112.76142 0.44252 -0.49196 5.50339
augment 192.85566 194.38134 192.99770 -0.10445 -0.22690 -0.30053
Kinetic 1363.62903 1378.96542 1359.90621 2.86997 5.46830 -3.70314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4511264 -4.9844593 -4.7756121 -0.4113790 -0.0357169 -0.6823270
in kB -1.6383160 -2.3662186 -2.2670748 -0.1952895 -0.0169555 -0.3239137
external PRESSURE = -2.0905364 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
-----------------------------------------------------------------------------------------------
-.127E+02 -.346E+02 -.708E+01 0.131E+02 0.331E+02 0.548E+01 -.399E+00 0.150E+01 0.159E+01 0.831E-02 0.444E-02 0.123E-01
-.239E+02 -.235E+03 0.650E+02 0.174E+02 0.231E+03 -.546E+02 0.653E+01 0.439E+01 -.105E+02 0.448E-02 -.526E-03 -.278E-02
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0.108E+03 0.827E+01 -.181E+02 -.851E+02 -.990E+01 0.441E+01 -.229E+02 0.164E+01 0.137E+02 0.145E-02 0.473E-02 0.838E-02
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0.190E+03 -.158E+03 -.106E+02 -.191E+03 0.161E+03 0.102E+02 0.141E+01 -.240E+01 0.442E+00 -.459E-02 0.273E-02 0.506E-02
0.138E+03 0.155E+03 -.142E+03 -.139E+03 -.158E+03 0.143E+03 0.471E+00 0.243E+01 -.150E+01 -.502E-02 0.679E-03 0.511E-02
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-.745E+02 -.227E+02 0.559E+02 0.780E+02 0.217E+02 -.598E+02 -.346E+01 0.931E+00 0.394E+01 0.149E-04 0.155E-03 0.451E-04
0.267E+02 -.905E+02 0.245E+02 -.278E+02 0.958E+02 -.241E+02 0.108E+01 -.527E+01 -.367E+00 0.223E-03 0.207E-03 -.547E-03
0.733E+02 -.114E+02 0.481E+02 -.783E+02 0.856E+01 -.484E+02 0.494E+01 0.282E+01 0.245E+00 0.953E-04 0.114E-03 -.807E-03
-.183E+02 -.197E+02 0.925E+02 0.207E+02 0.189E+02 -.972E+02 -.243E+01 0.761E+00 0.467E+01 0.183E-04 0.133E-04 -.254E-03
0.915E+02 0.132E+02 -.978E+01 -.963E+02 -.123E+02 0.141E+02 0.487E+01 -.884E+00 -.422E+01 0.111E-02 -.133E-03 -.844E-03
0.233E+02 0.132E+02 0.187E+02 -.233E+02 -.132E+02 -.187E+02 -.250E-01 0.120E-01 0.301E-01 -.154E-03 -.315E-03 -.814E-03
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-.633E+02 -.630E+02 -.377E+02 0.652E+02 0.679E+02 0.382E+02 -.189E+01 -.492E+01 -.499E+00 -.249E-03 -.553E-03 -.149E-04
-.477E+02 0.346E+02 -.811E+02 0.489E+02 -.372E+02 0.857E+02 -.116E+01 0.259E+01 -.462E+01 -.173E-03 0.699E-04 -.695E-03
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0.618E+02 -.167E+02 -.450E+02 -.673E+02 0.164E+02 0.439E+02 0.551E+01 0.280E+00 0.101E+01 0.102E-02 0.306E-05 -.404E-03
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-.310E+02 -.364E+02 0.779E+02 0.315E+02 0.414E+02 -.802E+02 -.442E+00 -.502E+01 0.230E+01 0.651E-03 -.357E-03 -.444E-03
-.657E+02 0.485E+02 0.574E+02 0.699E+02 -.515E+02 -.593E+02 -.419E+01 0.296E+01 0.183E+01 -.123E-03 0.430E-03 0.756E-04
0.388E+02 0.511E+02 0.718E+02 -.434E+02 -.533E+02 -.737E+02 0.457E+01 0.223E+01 0.187E+01 0.587E-03 -.307E-03 -.748E-03
0.432E+02 0.832E+02 0.174E+02 -.477E+02 -.856E+02 -.191E+02 0.447E+01 0.245E+01 0.171E+01 0.399E-03 -.544E-03 -.454E-03
-.146E+02 0.562E+02 -.706E+02 0.144E+02 -.558E+02 0.762E+02 0.306E+00 -.380E+00 -.559E+01 0.771E-03 -.225E-04 0.518E-03
-.622E+02 0.771E+02 0.858E+01 0.665E+02 -.804E+02 -.977E+01 -.418E+01 0.326E+01 0.117E+01 0.505E-03 0.165E-03 -.208E-03
0.150E+02 -.726E+02 0.297E+02 -.127E+02 0.766E+02 -.328E+02 -.237E+01 -.401E+01 0.312E+01 -.141E-03 0.941E-03 0.194E-03
0.821E+02 -.597E+01 0.268E+02 -.867E+02 0.472E+01 -.291E+02 0.455E+01 0.122E+01 0.231E+01 -.585E-03 0.643E-03 0.795E-03
0.440E+02 -.479E+02 -.613E+02 -.452E+02 0.499E+02 0.660E+02 0.125E+01 -.201E+01 -.472E+01 -.506E-03 0.274E-04 0.322E-03
0.321E+02 0.913E+00 -.830E+02 -.327E+02 0.763E+00 0.880E+02 0.643E+00 -.168E+01 -.494E+01 -.611E-03 0.216E-03 0.506E-03
-.838E+01 0.765E+02 -.268E+02 0.121E+02 -.808E+02 0.269E+02 -.372E+01 0.422E+01 -.341E-01 0.133E-03 -.575E-03 0.739E-03
0.760E+02 0.466E+02 -.198E+01 -.806E+02 -.486E+02 0.526E+00 0.465E+01 0.201E+01 0.144E+01 -.552E-03 0.105E-03 0.101E-02
0.320E+03 0.185E+03 0.303E+03 -.318E+03 -.198E+03 -.334E+03 -.229E+01 0.133E+02 0.319E+02 -.406E-02 -.979E-03 0.490E-02
-----------------------------------------------------------------------------------------------
0.193E+02 -.218E+02 -.261E+02 0.284E-12 0.171E-12 0.341E-12 -.193E+02 0.218E+02 0.261E+02 0.274E-01 0.340E-02 0.419E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.09807 7.26670 7.17919 0.015763 -0.001124 -0.010366
8.42847 9.13643 6.37074 0.005950 -0.012386 -0.014490
8.53412 7.18733 9.19312 0.024309 0.004247 -0.011213
9.44406 5.84532 6.45446 0.003543 -0.008736 -0.012287
4.88443 7.19956 8.32968 -0.009761 0.022413 0.038270
9.68392 9.83544 6.54320 -0.007538 0.003495 -0.008568
7.63934 9.58109 5.23974 0.014131 0.008809 -0.006575
9.97077 7.24121 9.45386 0.012445 -0.001268 0.002746
7.78041 7.93969 10.18533 -0.012354 0.002729 -0.026359
9.41479 5.76775 4.99932 0.027152 -0.012435 -0.019310
9.24879 4.53418 7.06494 0.017529 -0.010076 -0.025539
4.02621 8.33191 8.24509 -0.024868 -0.012054 0.018423
4.45241 6.16496 9.20764 -0.013723 0.012809 0.004144
9.51727 10.92989 6.57197 -0.004984 -0.005519 0.011196
10.17256 9.54729 7.48509 -0.000139 -0.014367 -0.000428
10.40103 9.63905 5.71756 0.002206 0.015325 -0.007129
7.42747 10.66527 5.32108 -0.005965 -0.011197 0.003333
6.68516 9.03711 5.20312 0.006476 -0.015830 -0.021019
8.15708 9.42255 4.27000 0.010178 0.017725 -0.012100
5.72850 6.77597 6.96535 0.000683 0.032301 0.071529
2.85644 5.70611 5.54587 -0.014771 0.018523 0.036375
10.52867 6.73996 8.64825 0.025280 -0.004717 0.027242
10.35872 8.27794 9.55228 0.015631 -0.006452 0.026024
10.20000 6.71734 10.40087 -0.012428 -0.004345 0.023249
7.96487 7.50028 11.18494 -0.012104 0.005479 -0.023610
6.70134 7.88398 9.98079 0.007134 -0.009506 -0.043773
8.06769 9.01137 10.24611 -0.010076 0.000357 -0.024555
9.49829 6.77332 4.55931 0.044219 -0.008175 -0.015368
10.26452 5.16187 4.63603 0.025807 -0.016444 -0.007904
8.48171 5.30388 4.61808 0.029126 -0.001127 -0.037440
8.32643 4.02976 6.70746 0.020140 -0.018012 0.000793
9.18963 4.62221 8.15978 0.026685 -0.002600 -0.006256
10.10142 3.87494 6.81798 0.021283 -0.008491 -0.014305
4.49375 9.11948 7.63587 -0.032921 0.013576 0.012785
3.05569 8.06798 7.76327 -0.021859 -0.024049 0.018956
3.76457 8.74619 9.24303 -0.039407 0.000156 0.012301
4.31369 6.53189 10.24914 -0.047797 -0.002178 0.007414
5.18171 5.34169 9.21615 -0.030403 0.008616 0.017263
3.46422 5.74946 8.90555 -0.034392 0.014041 -0.016980
6.46746 6.62336 6.28385 -0.020184 0.030488 0.033528
-----------------------------------------------------------------------------------
total drift: 0.016201 0.003045 0.026376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4995548408 eV
energy without entropy= -204.3864953022 energy(sigma->0) = -204.46186833
d Force = 0.6717242E-02[ 0.656E-02, 0.687E-02] d Energy = 0.6750217E-02-0.330E-04
d Force = 0.4722692E+01[ 0.474E+01, 0.470E+01] d Ewald = 0.4722693E+01-0.128E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.221E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.9560
eigenvalue spectrum of G is 56.1329 56.1329 21.7082 21.7082 5.0360 5.0360 2.4461 2.4461 1.4545 1.4545
1.3401 1.3401 1.0050 1.0050 1.0942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6141088E-02 (-0.2271484E+00)
number of electron 98.0000037 magnetization
augmentation part 10.3269348 magnetization
free energy = -0.204505701427E+03 energy without entropy= -0.204390380756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2948761E-01 (-0.1381588E-01)
number of electron 98.0000040 magnetization
augmentation part 10.2957703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0851
0.0851
free energy = -0.204535189041E+03 energy without entropy= -0.204461722055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3502958E-01 (-0.1551274E-01)
number of electron 98.0000037 magnetization
augmentation part 10.3350457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2148
0.3642 0.0655
free energy = -0.204500159460E+03 energy without entropy= -0.204394212998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9514845E-02 (-0.2019467E-02)
number of electron 98.0000037 magnetization
augmentation part 10.3187937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4156
1.0819 0.0637 0.1012
free energy = -0.204509674305E+03 energy without entropy= -0.204387349825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1797547E-02 (-0.7758319E-03)
number of electron 98.0000037 magnetization
augmentation part 10.3272411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
1.4227 0.4807 0.0634 0.1005
free energy = -0.204507876758E+03 energy without entropy= -0.204393271030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5043583E-03 (-0.2639036E-03)
number of electron 98.0000038 magnetization
augmentation part 10.3264951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.1544 0.9358 0.0634 0.1005 0.2752
free energy = -0.204508381116E+03 energy without entropy= -0.204397026900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1469015E-05 (-0.8796555E-04)
number of electron 98.0000038 magnetization
augmentation part 10.3258391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.2526 0.9423 0.6208 0.0634 0.1005 0.2814
free energy = -0.204508379647E+03 energy without entropy= -0.204395723808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5774691E-04 (-0.5202580E-04)
number of electron 98.0000038 magnetization
augmentation part 10.3256650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.3177 0.9946 0.9946 0.0634 0.1005 0.2785 0.2785
free energy = -0.204508437394E+03 energy without entropy= -0.204395865905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1056575E-04 (-0.1543876E-04)
number of electron 98.0000038 magnetization
augmentation part 10.3257712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
2.3645 1.1851 1.1851 0.7961 0.0634 0.1005 0.2830 0.2750
free energy = -0.204508426828E+03 energy without entropy= -0.204395436701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8281293E-05 (-0.8744289E-06)
number of electron 98.0000038 magnetization
augmentation part 10.3257712 magnetization
free energy = -0.204508435110E+03 energy without entropy= -0.204395478434E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8550 2 -72.9088 3 -72.7431 4 -72.7409 5 -72.9978
6 -58.8383 7 -58.6358 8 -58.6723 9 -58.6103 10 -58.5795
11 -58.5750 12 -58.8228 13 -58.8045 14 -41.5039 15 -41.7226
16 -41.4122 17 -41.3597 18 -41.3617 19 -41.2823 20 -42.0255
21 -39.6290 22 -41.5101 23 -41.2945 24 -41.3666 25 -41.3219
26 -41.4242 27 -41.2010 28 -41.4879 29 -41.3452 30 -41.1371
31 -41.1852 32 -41.4218 33 -41.3643 34 -41.5411 35 -41.7067
36 -41.7388 37 -41.7484 38 -41.4960 39 -41.6862 40 -78.8978
E-fermi : -4.4490 XC(G=0): -1.3688 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7136 2.00000
2 -25.4985 2.00000
3 -25.4360 2.00000
4 -25.3292 2.00000
5 -25.2199 2.00000
6 -22.5274 2.00000
7 -21.9850 2.00000
8 -21.7579 2.00000
9 -21.6439 2.00000
10 -21.4821 2.00000
11 -17.2519 2.00000
12 -17.1385 2.00000
13 -16.9989 2.00000
14 -16.9060 2.00000
15 -14.8923 2.00000
16 -14.4348 2.00000
17 -14.3896 2.00000
18 -14.3474 2.00000
19 -12.3510 2.00000
20 -11.2296 2.00000
21 -11.1433 2.00000
22 -10.9330 2.00000
23 -10.7579 2.00000
24 -10.7478 2.00000
25 -10.6463 2.00000
26 -10.5947 2.00000
27 -10.4769 2.00000
28 -10.4174 2.00000
29 -10.3804 2.00000
30 -10.2376 2.00000
31 -9.7642 2.00000
32 -9.1535 2.00000
33 -9.0649 2.00000
34 -9.0219 2.00000
35 -8.9785 2.00000
36 -8.8626 2.00000
37 -8.6603 2.00000
38 -8.5705 2.00000
39 -8.4438 2.00000
40 -8.3484 2.00000
41 -7.5177 2.00000
42 -7.2393 2.00000
43 -7.1054 2.00000
44 -5.9573 2.00000
45 -5.6738 2.00000
46 -4.8608 2.01314
47 -4.6222 2.01011
48 -4.5482 1.73606
49 -4.4750 1.21849
50 -4.4516 1.02220
51 -1.3437 -0.00000
52 -0.4132 -0.00000
53 -0.0052 -0.00000
54 0.1088 -0.00000
55 0.1489 -0.00000
56 0.3013 -0.00000
57 0.3656 -0.00000
58 0.5761 -0.00000
59 0.6899 -0.00000
60 0.7196 -0.00000
61 0.7980 -0.00000
62 0.9502 0.00000
63 0.9581 0.00000
64 0.9849 0.00000
65 1.0417 0.00000
66 1.0848 0.00000
67 1.2120 0.00000
68 1.2607 0.00000
69 1.3373 0.00000
70 1.3683 0.00000
71 1.4529 0.00000
72 1.4664 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
-24.953 0.030 -0.003 0.014 -0.002 7.523 -0.015 0.002
0.030 -24.922 0.002 0.010 -0.004 -0.015 7.508 -0.001
-0.003 0.002 -24.929 0.028 0.019 0.002 -0.001 7.511
0.014 0.010 0.028 -24.959 0.043 -0.006 -0.005 -0.013
-0.002 -0.004 0.019 0.043 -24.952 0.001 0.002 -0.009
7.523 -0.015 0.002 -0.006 0.001 2.438 0.006 -0.001
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0.002 -0.001 7.511 -0.013 -0.009 -0.001 0.001 2.442
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total augmentation occupancy for first ion, spin component: 1
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0.082 0.006 -0.014 0.082 0.048 0.111 0.017 -0.016 0.107 0.078 -0.011 0.002 -0.050 -0.258 -1.188 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3175.66288 1696.23581 2264.33946 -220.55655 -196.84272 -311.11947
Hartree 4528.39702 3128.49932 3609.64235 -164.73950 -124.80962 -304.50693
E(xc) -386.00539 -386.20357 -385.76213 -0.17725 -0.19977 -0.08520
Local -8774.57560 -5913.21851 -6945.28198 381.73316 317.11141 613.50650
n-local -115.57698 -115.67064 -112.81684 0.42921 -0.49854 5.45885
augment 192.86489 194.38542 193.00774 -0.09699 -0.22816 -0.29168
Kinetic 1363.64503 1378.92728 1359.94916 2.97744 5.42020 -3.62748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4802720 -4.9370274 -4.8143807 -0.4304887 -0.0472012 -0.6654169
in kB -1.6521520 -2.3437018 -2.2854790 -0.2043612 -0.0224073 -0.3158862
external PRESSURE = -2.0937776 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.193E+02 -.217E+02 -.260E+02 -.227E-12 0.171E-12 0.000E+00 -.193E+02 0.217E+02 0.260E+02 0.141E-01 0.134E-01 -.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.10060 7.26509 7.17634 0.016262 -0.003058 -0.011987
8.43132 9.13398 6.36783 0.007642 -0.003181 -0.018320
8.53746 7.18790 9.18983 0.019403 0.004921 -0.012627
9.44552 5.84435 6.45062 0.007985 -0.011964 -0.019317
4.88228 7.20454 8.33929 0.003457 0.012662 0.039024
9.68476 9.83588 6.54242 0.005676 -0.007209 0.008100
7.64165 9.58084 5.23829 -0.004612 -0.014143 -0.012920
9.97292 7.24013 9.45574 0.007745 -0.006911 0.012036
7.77909 7.93942 10.17902 -0.003897 0.004119 -0.035743
9.42078 5.76564 4.99537 0.021727 -0.008084 -0.015692
9.25261 4.53349 7.06210 0.018594 -0.004684 -0.004764
4.02026 8.33276 8.25039 -0.029595 0.009945 -0.004719
4.44650 6.16664 9.21110 -0.030215 0.005810 0.006492
9.51522 10.92967 6.57385 -0.005364 -0.000985 0.011719
10.17413 9.54667 7.48416 -0.006197 -0.010552 -0.012076
10.40294 9.64347 5.71672 0.000490 0.014957 -0.006790
7.42705 10.66385 5.32312 -0.007447 -0.000754 0.003233
6.68832 9.03450 5.19968 0.017580 -0.007617 -0.020869
8.15981 9.42644 4.26806 0.010635 0.018822 -0.010749
5.72720 6.77999 6.97415 0.003629 0.033817 0.075462
2.85593 5.71024 5.55415 -0.016915 0.018856 0.037189
10.53346 6.73851 8.65235 0.024734 -0.005576 0.024063
10.36170 8.27618 9.55634 0.016032 -0.001585 0.023414
10.19774 6.71579 10.40380 -0.011792 -0.002518 0.017766
7.96081 7.50187 11.17966 -0.010857 0.001595 -0.017020
6.70118 7.88116 9.96966 0.000894 -0.008580 -0.041145
8.06372 9.01179 10.23909 -0.008790 0.002226 -0.022311
9.50899 6.77065 4.55488 0.042276 -0.009340 -0.013328
10.27013 5.15712 4.63589 0.027448 -0.016730 -0.008717
8.48802 5.30400 4.61029 0.030486 -0.001739 -0.032851
8.32994 4.02759 6.70808 0.017069 -0.019706 -0.004135
9.19594 4.62296 8.15741 0.026142 -0.006294 -0.018975
10.10549 3.87508 6.81423 0.022271 -0.009818 -0.015273
4.48520 9.12074 7.63894 -0.038314 0.003771 0.021323
3.05081 8.06309 7.76884 -0.017689 -0.022455 0.018499
3.75546 8.74992 9.24619 -0.038897 -0.001935 0.018886
4.30385 6.52908 10.25372 -0.047437 -0.000981 0.005873
5.17485 5.34265 9.21945 -0.028007 0.007553 0.016173
3.45840 5.75386 8.90336 -0.023715 0.015051 -0.014802
6.46364 6.62417 6.29069 -0.018436 0.032295 0.035879
-----------------------------------------------------------------------------------
total drift: 0.011341 0.001116 0.023980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5084351095 eV
energy without entropy= -204.3954784344 energy(sigma->0) = -204.47078288
d Force = 0.8848340E-02[ 0.870E-02, 0.899E-02] d Energy = 0.8880269E-02-0.319E-04
d Force = 0.6248290E+01[ 0.628E+01, 0.622E+01] d Ewald = 0.6248286E+01 0.428E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.217E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.1924
eigenvalue spectrum of G is 71.9107 71.9107 23.1894 23.1894 4.8855 4.8855 2.1031 2.1031 1.4800 1.4800
1.3303 1.3303 1.0388 1.0388 1.0105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6338806E-02 (-0.6366834E+00)
number of electron 98.0000059 magnetization
augmentation part 10.3268332 magnetization
free energy = -0.204514765634E+03 energy without entropy= -0.204398329834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6285904E-01 (-0.3115162E-01)
number of electron 98.0000063 magnetization
augmentation part 10.2871429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0931
0.0931
free energy = -0.204577624672E+03 energy without entropy= -0.204534820212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6722870E-01 (-0.4029058E-01)
number of electron 98.0000059 magnetization
augmentation part 10.3426419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
0.3566 0.0676
free energy = -0.204510395973E+03 energy without entropy= -0.204410255815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1601099E-01 (-0.6369036E-02)
number of electron 98.0000060 magnetization
augmentation part 10.3144300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4258
1.1103 0.1024 0.0648
free energy = -0.204526406961E+03 energy without entropy= -0.204400018456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5039122E-02 (-0.2066645E-02)
number of electron 98.0000059 magnetization
augmentation part 10.3280843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
1.4552 0.5826 0.1013 0.0644
free energy = -0.204521367840E+03 energy without entropy= -0.204407012398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1543830E-02 (-0.6352697E-03)
number of electron 98.0000060 magnetization
augmentation part 10.3269015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.1213 0.9601 0.0644 0.1014 0.2872
free energy = -0.204522911669E+03 energy without entropy= -0.204413362350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3645118E-03 (-0.1702402E-03)
number of electron 98.0000060 magnetization
augmentation part 10.3260339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
2.2596 0.9106 0.9106 0.0644 0.1014 0.2972
free energy = -0.204522547158E+03 energy without entropy= -0.204410637017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1546792E-03 (-0.1035664E-03)
number of electron 98.0000060 magnetization
augmentation part 10.3258206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.3056 1.0319 1.0319 0.0644 0.1014 0.2909 0.2909
free energy = -0.204522701837E+03 energy without entropy= -0.204410472470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2243159E-04 (-0.4470634E-04)
number of electron 98.0000060 magnetization
augmentation part 10.3259379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
2.3443 1.1618 1.1618 0.7595 0.0644 0.1014 0.2996 0.2762
free energy = -0.204522679405E+03 energy without entropy= -0.204409816947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1545014E-04 (-0.2830394E-05)
number of electron 98.0000060 magnetization
augmentation part 10.3259080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
2.4240 1.3893 1.3893 0.9152 0.9152 0.0644 0.1014 0.2995 0.2766
free energy = -0.204522694855E+03 energy without entropy= -0.204410054584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5517919E-05 (-0.7629530E-06)
number of electron 98.0000060 magnetization
augmentation part 10.3259080 magnetization
free energy = -0.204522700373E+03 energy without entropy= -0.204410027042E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8537 2 -72.9104 3 -72.7456 4 -72.7413 5 -72.9965
6 -58.8393 7 -58.6377 8 -58.6750 9 -58.6046 10 -58.5841
11 -58.5760 12 -58.8201 13 -58.8018 14 -41.5023 15 -41.7271
16 -41.4101 17 -41.3563 18 -41.3667 19 -41.2824 20 -42.0210
21 -39.6284 22 -41.5116 23 -41.2934 24 -41.3678 25 -41.3171
26 -41.4114 27 -41.2002 28 -41.4872 29 -41.3445 30 -41.1435
31 -41.1821 32 -41.4243 33 -41.3635 34 -41.5395 35 -41.6996
36 -41.7381 37 -41.7462 38 -41.4937 39 -41.6795 40 -78.9003
E-fermi : -4.4483 XC(G=0): -1.3701 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7117 2.00000
2 -25.4971 2.00000
3 -25.4379 2.00000
4 -25.3262 2.00000
5 -25.2196 2.00000
6 -22.5242 2.00000
7 -21.9837 2.00000
8 -21.7572 2.00000
9 -21.6446 2.00000
10 -21.4847 2.00000
11 -17.2433 2.00000
12 -17.1400 2.00000
13 -17.0009 2.00000
14 -16.9081 2.00000
15 -14.8936 2.00000
16 -14.4339 2.00000
17 -14.3873 2.00000
18 -14.3479 2.00000
19 -12.3515 2.00000
20 -11.2289 2.00000
21 -11.1441 2.00000
22 -10.9306 2.00000
23 -10.7595 2.00000
24 -10.7407 2.00000
25 -10.6474 2.00000
26 -10.5932 2.00000
27 -10.4796 2.00000
28 -10.4184 2.00000
29 -10.3827 2.00000
30 -10.2386 2.00000
31 -9.7669 2.00000
32 -9.1451 2.00000
33 -9.0622 2.00000
34 -9.0199 2.00000
35 -8.9767 2.00000
36 -8.8640 2.00000
37 -8.6553 2.00000
38 -8.5744 2.00000
39 -8.4461 2.00000
40 -8.3507 2.00000
41 -7.5195 2.00000
42 -7.2431 2.00000
43 -7.1025 2.00000
44 -5.9581 2.00000
45 -5.6796 2.00000
46 -4.8620 2.01274
47 -4.6200 2.00700
48 -4.5484 1.74062
49 -4.4769 1.23892
50 -4.4484 1.00071
51 -1.3333 -0.00000
52 -0.4136 -0.00000
53 -0.0034 -0.00000
54 0.1089 -0.00000
55 0.1486 -0.00000
56 0.3004 -0.00000
57 0.3630 -0.00000
58 0.5778 -0.00000
59 0.6900 -0.00000
60 0.7192 -0.00000
61 0.8030 -0.00000
62 0.9503 0.00000
63 0.9566 0.00000
64 0.9834 0.00000
65 1.0396 0.00000
66 1.0837 0.00000
67 1.2111 0.00000
68 1.2572 0.00000
69 1.3367 0.00000
70 1.3700 0.00000
71 1.4525 0.00000
72 1.4643 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
-24.951 0.029 -0.003 0.014 -0.002 7.522 -0.014 0.002
0.029 -24.922 0.002 0.010 -0.003 -0.014 7.508 -0.001
-0.003 0.002 -24.928 0.027 0.018 0.002 -0.001 7.511
0.014 0.010 0.027 -24.958 0.042 -0.006 -0.005 -0.013
-0.002 -0.003 0.018 0.042 -24.950 0.001 0.002 -0.009
7.522 -0.014 0.002 -0.006 0.001 2.438 0.006 -0.001
-0.014 7.508 -0.001 -0.005 0.002 0.006 2.444 0.001
0.002 -0.001 7.511 -0.013 -0.009 -0.001 0.001 2.443
-0.006 -0.005 -0.013 7.525 -0.020 0.002 0.001 0.004
0.001 0.002 -0.009 -0.020 7.521 -0.000 -0.001 0.003
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0.003 -0.000 0.001 0.005 -0.002 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.007 0.041 -0.130 0.005
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.017 0.000 -0.002 -0.085 0.006 -0.082 0.051
0.018 -0.003 0.000 0.006 0.002 0.105 -0.022 0.007 0.034 0.002 0.007 0.001 0.189 -0.027 -0.349 -0.058
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0.000 -0.001 0.020 0.003 0.001 0.007 -0.008 0.122 0.030 0.009 0.019 0.000 0.006 0.468 0.061 0.001
0.006 0.001 0.003 0.016 0.006 0.034 0.015 0.030 0.083 0.043 0.046 0.007 -0.019 0.096 -0.340 0.014
0.002 0.006 0.001 0.006 0.017 0.002 0.035 0.009 0.043 0.108 -0.005 -0.001 -0.292 0.029 -0.254 0.099
0.000 0.002 0.001 0.002 0.000 0.007 0.011 0.019 0.046 -0.005 1.689 0.101 -0.037 -0.060 0.033 0.018
0.001 0.001 0.002 0.007 -0.002 0.001 -0.003 0.000 0.007 -0.001 0.101 0.013 -0.006 -0.018 -0.003 0.004
0.078 -0.140 0.019 -0.007 -0.085 0.189 -0.342 0.006 -0.019 -0.292 -0.037 -0.006 3.957 0.008 0.111 -1.253
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0.005 0.010 -0.089 -0.023 -0.003 0.013 0.012 -0.148 -0.021 -0.005 0.038 0.008 0.002 -1.308 -0.253 0.002
0.082 0.005 -0.015 0.081 0.049 0.111 0.016 -0.018 0.106 0.079 -0.010 0.002 -0.051 -0.253 -1.195 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3182.71303 1690.24792 2253.38863 -224.05572 -197.50815 -318.56078
Hartree 4534.04863 3122.41896 3600.21637 -167.81460 -125.10158 -311.20524
E(xc) -385.98880 -386.19492 -385.76225 -0.17646 -0.20050 -0.08337
Local -8787.44569 -5901.09003 -6924.84124 388.23460 318.11712 627.63287
n-local -115.51797 -115.66636 -112.87339 0.40554 -0.51568 5.36022
augment 192.87773 194.38660 193.01196 -0.08817 -0.22873 -0.27691
Kinetic 1363.65144 1378.80206 1359.89930 3.10249 5.35415 -3.46101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5537641 -4.9879038 -4.8527486 -0.3923221 -0.0833808 -0.5942076
in kB -1.6870401 -2.3678538 -2.3036930 -0.1862428 -0.0395824 -0.2820818
external PRESSURE = -2.1195289 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
-----------------------------------------------------------------------------------------------
-.138E+02 -.313E+02 -.901E+00 0.142E+02 0.298E+02 -.628E+00 -.353E+00 0.149E+01 0.150E+01 0.575E-02 -.200E-01 0.769E-02
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0.389E+02 0.505E+02 0.719E+02 -.434E+02 -.527E+02 -.738E+02 0.456E+01 0.220E+01 0.191E+01 0.220E-03 -.294E-03 -.121E-03
0.433E+02 0.831E+02 0.170E+02 -.478E+02 -.856E+02 -.187E+02 0.448E+01 0.246E+01 0.167E+01 0.586E-03 0.273E-03 -.293E-03
-.151E+02 0.559E+02 -.705E+02 0.148E+02 -.556E+02 0.761E+02 0.275E+00 -.396E+00 -.559E+01 0.371E-03 0.193E-03 -.471E-03
-.622E+02 0.770E+02 0.869E+01 0.664E+02 -.803E+02 -.988E+01 -.418E+01 0.325E+01 0.118E+01 -.143E-04 0.454E-03 -.195E-03
0.151E+02 -.724E+02 0.301E+02 -.128E+02 0.764E+02 -.332E+02 -.233E+01 -.402E+01 0.314E+01 -.321E-03 0.992E-04 0.348E-03
0.819E+02 -.513E+01 0.268E+02 -.864E+02 0.382E+01 -.291E+02 0.453E+01 0.129E+01 0.230E+01 -.801E-04 0.177E-03 0.585E-03
0.441E+02 -.481E+02 -.609E+02 -.454E+02 0.501E+02 0.656E+02 0.129E+01 -.204E+01 -.469E+01 -.334E-03 -.772E-04 0.261E-03
0.323E+02 0.146E+01 -.829E+02 -.330E+02 0.159E+00 0.878E+02 0.688E+00 -.162E+01 -.494E+01 -.301E-03 0.141E-04 0.159E-03
-.839E+01 0.765E+02 -.267E+02 0.121E+02 -.808E+02 0.267E+02 -.371E+01 0.423E+01 -.350E-01 -.105E-03 0.730E-04 0.295E-03
0.759E+02 0.463E+02 -.111E+01 -.805E+02 -.483E+02 -.412E+00 0.464E+01 0.197E+01 0.151E+01 0.463E-06 0.211E-03 0.554E-03
0.322E+03 0.185E+03 0.298E+03 -.320E+03 -.198E+03 -.330E+03 -.176E+01 0.135E+02 0.318E+02 0.531E-03 -.257E-02 0.899E-03
-----------------------------------------------------------------------------------------------
0.192E+02 -.216E+02 -.258E+02 0.171E-12 -.171E-12 -.568E-13 -.192E+02 0.216E+02 0.258E+02 0.144E-01 -.340E-01 0.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.10600 7.26255 7.17114 0.021836 -0.011372 -0.021373
8.43634 9.13071 6.36251 0.011441 -0.001388 -0.013639
8.54115 7.18794 9.18431 0.011259 0.008650 -0.011535
9.45077 5.84272 6.44438 0.005504 -0.010052 -0.016035
4.88030 7.21267 8.35505 -0.013464 0.022870 0.037554
9.68688 9.83676 6.54178 -0.002309 -0.000188 -0.012557
7.64511 9.58033 5.23552 0.001179 0.004439 -0.017432
9.97467 7.23767 9.45751 0.017922 0.000400 0.010974
7.77595 7.93903 10.16825 -0.005232 -0.002704 -0.023660
9.43118 5.76197 4.98924 0.040614 -0.006537 -0.025289
9.25972 4.53264 7.05804 0.012643 -0.014731 -0.013791
4.01019 8.33468 8.25807 -0.028226 -0.005086 0.012439
4.43622 6.16930 9.21623 -0.028067 0.009898 0.021649
9.51265 10.92992 6.57727 -0.004203 -0.006972 0.013601
10.17622 9.54585 7.48255 -0.001163 -0.014745 -0.002141
10.40670 9.65111 5.71566 -0.003168 0.014943 -0.000412
7.42646 10.66245 5.32623 -0.007699 -0.010241 0.000555
6.69389 9.03109 5.19412 0.009081 -0.011892 -0.020875
8.16418 9.43350 4.26448 0.007848 0.017957 -0.007640
5.72726 6.78480 6.99291 0.016096 0.037975 0.064617
2.85639 5.71802 5.56985 -0.020743 0.019460 0.038642
10.53852 6.73570 8.65651 0.022728 -0.004078 0.026899
10.36482 8.27322 9.56059 0.012832 -0.006585 0.020942
10.19407 6.71293 10.40654 -0.010801 -0.004281 0.019329
7.95345 7.50452 11.17120 -0.010940 0.002556 -0.022966
6.69924 7.87683 9.95223 0.005443 -0.006415 -0.037843
8.05662 9.01238 10.22728 -0.006069 0.006453 -0.021981
9.52674 6.76599 4.54754 0.037236 -0.013744 -0.008871
10.27960 5.14881 4.63427 0.018206 -0.009097 -0.003931
8.49863 5.30378 4.59990 0.024726 -0.004504 -0.031562
8.33579 4.02563 6.70808 0.023454 -0.016728 -0.003790
9.20643 4.62391 8.15317 0.024171 -0.007185 -0.012338
10.11209 3.87387 6.80855 0.017728 -0.004774 -0.013941
4.47023 9.12347 7.64462 -0.034229 0.006740 0.015483
3.04252 8.05452 7.77872 -0.014324 -0.020080 0.010987
3.74107 8.75475 9.25220 -0.034347 -0.007960 0.006405
4.28760 6.52533 10.26084 -0.046937 -0.004665 -0.007994
5.16318 5.34422 9.22500 -0.028502 0.005128 0.014710
3.44864 5.76181 8.89940 -0.018157 0.012374 -0.016357
6.45822 6.62431 6.30335 -0.023366 0.036162 0.053169
-----------------------------------------------------------------------------------
total drift: 0.022285 -0.006166 0.021481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5227003733 eV
energy without entropy= -204.4100270418 energy(sigma->0) = -204.48514260
d Force = 0.1425669E-01[ 0.140E-01, 0.145E-01] d Energy = 0.1426526E-01-0.858E-05
d Force = 0.9888541E+01[ 0.998E+01, 0.980E+01] d Ewald = 0.9888562E+01-0.218E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.214E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 13.4581
eigenvalue spectrum of G is 60.8793 60.8793 26.1490 26.1490 6.5475 6.5475 2.7703 2.7703 1.7127 1.7127
1.3269 1.3269 1.0369 1.0369 1.0261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5353513E-02 (-0.1925406E+00)
number of electron 98.0000072 magnetization
augmentation part 10.3273390 magnetization
free energy = -0.204528048369E+03 energy without entropy= -0.204413252163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2163235E-01 (-0.1281921E-01)
number of electron 98.0000074 magnetization
augmentation part 10.3020496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0878
0.0878
free energy = -0.204549680717E+03 energy without entropy= -0.204469573546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2558809E-01 (-0.1452717E-01)
number of electron 98.0000072 magnetization
augmentation part 10.3354933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2078
0.3502 0.0655
free energy = -0.204524092631E+03 energy without entropy= -0.204418093269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7370894E-02 (-0.1796550E-02)
number of electron 98.0000073 magnetization
augmentation part 10.3199516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4033
1.0445 0.0634 0.1020
free energy = -0.204531463525E+03 energy without entropy= -0.204410277732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1424042E-02 (-0.5800829E-03)
number of electron 98.0000073 magnetization
augmentation part 10.3278374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
1.3530 0.4853 0.0630 0.1012
free energy = -0.204530039482E+03 energy without entropy= -0.204416260301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4034697E-03 (-0.1988056E-03)
number of electron 98.0000073 magnetization
augmentation part 10.3271591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
2.1149 0.9392 0.0630 0.1012 0.2737
free energy = -0.204530442952E+03 energy without entropy= -0.204419347517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3432873E-05 (-0.6510502E-04)
number of electron 98.0000073 magnetization
augmentation part 10.3265200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.2462 0.9458 0.7196 0.0630 0.1012 0.2780
free energy = -0.204530446385E+03 energy without entropy= -0.204418214051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5897610E-04 (-0.4297961E-04)
number of electron 98.0000073 magnetization
augmentation part 10.3263714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.3050 0.9892 0.9892 0.0630 0.1012 0.2771 0.2771
free energy = -0.204530505361E+03 energy without entropy= -0.204418388776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1439955E-04 (-0.1577179E-04)
number of electron 98.0000073 magnetization
augmentation part 10.3264618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
2.3521 1.1730 1.1730 0.7903 0.0630 0.1012 0.2812 0.2730
free energy = -0.204530490961E+03 energy without entropy= -0.204417998999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8221294E-05 (-0.8806559E-06)
number of electron 98.0000073 magnetization
augmentation part 10.3264618 magnetization
free energy = -0.204530499183E+03 energy without entropy= -0.204418040658E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8526 2 -72.9075 3 -72.7454 4 -72.7410 5 -72.9949
6 -58.8383 7 -58.6372 8 -58.6763 9 -58.6019 10 -58.5859
11 -58.5766 12 -58.8189 13 -58.8001 14 -41.5019 15 -41.7241
16 -41.4106 17 -41.3570 18 -41.3680 19 -41.2830 20 -42.0218
21 -39.6261 22 -41.5123 23 -41.2960 24 -41.3677 25 -41.3175
26 -41.4038 27 -41.1972 28 -41.4900 29 -41.3494 30 -41.1425
31 -41.1833 32 -41.4249 33 -41.3625 34 -41.5388 35 -41.6956
36 -41.7391 37 -41.7500 38 -41.4926 39 -41.6757 40 -78.9022
E-fermi : -4.4469 XC(G=0): -1.3699 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7108 2.00000
2 -25.4960 2.00000
3 -25.4386 2.00000
4 -25.3243 2.00000
5 -25.2190 2.00000
6 -22.5238 2.00000
7 -21.9846 2.00000
8 -21.7566 2.00000
9 -21.6433 2.00000
10 -21.4845 2.00000
11 -17.2409 2.00000
12 -17.1399 2.00000
13 -17.0016 2.00000
14 -16.9095 2.00000
15 -14.8944 2.00000
16 -14.4331 2.00000
17 -14.3862 2.00000
18 -14.3487 2.00000
19 -12.3510 2.00000
20 -11.2292 2.00000
21 -11.1430 2.00000
22 -10.9309 2.00000
23 -10.7601 2.00000
24 -10.7387 2.00000
25 -10.6476 2.00000
26 -10.5924 2.00000
27 -10.4814 2.00000
28 -10.4180 2.00000
29 -10.3828 2.00000
30 -10.2392 2.00000
31 -9.7704 2.00000
32 -9.1423 2.00000
33 -9.0619 2.00000
34 -9.0189 2.00000
35 -8.9769 2.00000
36 -8.8646 2.00000
37 -8.6535 2.00000
38 -8.5744 2.00000
39 -8.4471 2.00000
40 -8.3524 2.00000
41 -7.5192 2.00000
42 -7.2460 2.00000
43 -7.1011 2.00000
44 -5.9592 2.00000
45 -5.6807 2.00000
46 -4.8612 2.01261
47 -4.6179 2.00553
48 -4.5473 1.74220
49 -4.4770 1.25108
50 -4.4456 0.98858
51 -1.3275 -0.00000
52 -0.4133 -0.00000
53 -0.0021 -0.00000
54 0.1090 -0.00000
55 0.1488 -0.00000
56 0.3004 -0.00000
57 0.3628 -0.00000
58 0.5789 -0.00000
59 0.6904 -0.00000
60 0.7201 -0.00000
61 0.8067 -0.00000
62 0.9502 0.00000
63 0.9562 0.00000
64 0.9832 0.00000
65 1.0397 0.00000
66 1.0833 0.00000
67 1.2114 0.00000
68 1.2580 0.00000
69 1.3375 0.00000
70 1.3721 0.00000
71 1.4531 0.00000
72 1.4645 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
-24.950 0.029 -0.003 0.014 -0.002 7.521 -0.014 0.002
0.029 -24.922 0.002 0.010 -0.003 -0.014 7.508 -0.001
-0.003 0.002 -24.928 0.027 0.017 0.002 -0.001 7.511
0.014 0.010 0.027 -24.957 0.042 -0.006 -0.005 -0.013
-0.002 -0.003 0.017 0.042 -24.949 0.001 0.002 -0.009
7.521 -0.014 0.002 -0.006 0.001 2.439 0.006 -0.001
-0.014 7.508 -0.001 -0.005 0.002 0.006 2.444 0.001
0.002 -0.001 7.511 -0.013 -0.009 -0.001 0.001 2.443
-0.006 -0.005 -0.013 7.524 -0.020 0.002 0.001 0.004
0.001 0.002 -0.009 -0.020 7.520 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.002 -0.001
-0.001 -0.002 -0.003 -0.008 0.002 0.002 0.003 0.002
-0.001 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.001 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.001 0.003 -0.001 0.002 -0.000 -0.001
-0.000 0.005 -0.003 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.005 0.009 -0.001 0.000 -0.000 -0.001 -0.008
0.003 -0.000 0.001 0.005 -0.002 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.001 0.001 0.018 -0.003 0.000 0.006 0.002 0.000 0.001 0.078 -0.008 -0.132 -0.045
-0.000 2.003 0.000 -0.000 0.001 -0.003 0.016 -0.001 0.001 0.006 0.002 0.001 -0.139 -0.012 -0.008 0.085
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.020 0.003 0.001 0.001 0.001 0.019 0.151 0.027 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.007 0.042 -0.129 0.005
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.017 0.000 -0.002 -0.085 0.006 -0.083 0.052
0.018 -0.003 0.000 0.006 0.002 0.106 -0.022 0.007 0.034 0.002 0.007 0.001 0.189 -0.026 -0.349 -0.058
-0.003 0.016 -0.001 0.001 0.006 -0.022 0.097 -0.008 0.015 0.035 0.011 -0.003 -0.342 -0.004 -0.041 0.111
0.000 -0.001 0.020 0.003 0.001 0.007 -0.008 0.123 0.030 0.009 0.019 0.000 0.007 0.470 0.064 0.001
0.006 0.001 0.003 0.016 0.006 0.034 0.015 0.030 0.082 0.043 0.046 0.007 -0.017 0.099 -0.338 0.014
0.002 0.006 0.001 0.006 0.017 0.002 0.035 0.009 0.043 0.108 -0.005 -0.001 -0.292 0.029 -0.257 0.099
0.000 0.002 0.001 0.002 0.000 0.007 0.011 0.019 0.046 -0.005 1.689 0.101 -0.037 -0.059 0.032 0.018
0.001 0.001 0.001 0.007 -0.002 0.001 -0.003 0.000 0.007 -0.001 0.101 0.013 -0.006 -0.018 -0.003 0.004
0.078 -0.139 0.019 -0.007 -0.085 0.189 -0.342 0.007 -0.017 -0.292 -0.037 -0.006 3.959 0.007 0.109 -1.254
-0.008 -0.012 0.151 0.042 0.006 -0.026 -0.004 0.470 0.099 0.029 -0.059 -0.018 0.007 4.074 0.598 0.003
-0.132 -0.008 0.027 -0.129 -0.083 -0.349 -0.041 0.064 -0.338 -0.257 0.032 -0.003 0.109 0.598 3.750 -0.050
-0.045 0.085 -0.012 0.005 0.052 -0.058 0.111 0.001 0.014 0.099 0.018 0.004 -1.254 0.003 -0.050 0.421
0.005 0.009 -0.089 -0.024 -0.003 0.013 0.011 -0.149 -0.022 -0.005 0.037 0.008 0.003 -1.305 -0.250 0.002
0.082 0.005 -0.016 0.080 0.050 0.111 0.015 -0.019 0.106 0.080 -0.009 0.002 -0.050 -0.250 -1.200 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3186.56709 1686.70558 2247.32445 -226.21698 -198.15539 -322.52531
Hartree 4537.16487 3118.68883 3595.10500 -169.63169 -125.47736 -314.63954
E(xc) -385.98797 -386.19844 -385.77112 -0.17648 -0.20120 -0.08261
Local -8794.50592 -5893.75025 -6913.63057 392.15622 319.16718 634.97805
n-local -115.48945 -115.67599 -112.92494 0.38481 -0.52130 5.30765
augment 192.88434 194.38855 193.01694 -0.08167 -0.22963 -0.26633
Kinetic 1363.70356 1378.77461 1359.91260 3.18038 5.32709 -3.37248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5556107 -4.9592508 -4.8597741 -0.3854157 -0.0906042 -0.6005677
in kB -1.6879167 -2.3542516 -2.3070281 -0.1829642 -0.0430116 -0.2851010
external PRESSURE = -2.1163988 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
-----------------------------------------------------------------------------------------------
-.144E+02 -.301E+02 0.123E+01 0.148E+02 0.286E+02 -.271E+01 -.330E+00 0.149E+01 0.147E+01 0.547E-02 0.101E-01 -.111E-01
-.248E+02 -.233E+03 0.673E+02 0.184E+02 0.228E+03 -.571E+02 0.636E+01 0.461E+01 -.102E+02 0.126E-02 0.138E-02 -.213E-02
-.360E+02 0.734E+02 -.242E+03 0.288E+02 -.909E+02 0.239E+03 0.723E+01 0.175E+02 0.313E+01 0.159E-02 0.223E-02 -.264E-02
-.252E+03 0.134E+03 0.740E+02 0.266E+03 -.121E+03 -.650E+02 -.146E+02 -.130E+02 -.895E+01 0.380E-02 -.551E-03 -.381E-02
0.102E+03 0.423E+01 -.225E+02 -.790E+02 -.539E+01 0.959E+01 -.234E+02 0.118E+01 0.130E+02 -.721E-03 0.168E-02 0.269E-02
-.200E+03 -.208E+03 0.186E+02 0.203E+03 0.210E+03 -.185E+02 -.287E+01 -.185E+01 -.109E+00 -.376E-02 -.125E-02 -.229E-02
0.956E+02 -.175E+03 0.212E+03 -.979E+02 0.176E+03 -.215E+03 0.233E+01 -.103E+01 0.290E+01 0.407E-02 -.900E-03 0.178E-02
-.243E+03 0.562E+01 -.169E+03 0.246E+03 -.556E+01 0.170E+03 -.322E+01 -.633E-01 -.763E+00 0.223E-02 -.803E-03 0.694E-04
0.643E+02 -.101E+03 -.254E+03 -.662E+02 0.103E+03 0.256E+03 0.195E+01 -.183E+01 -.228E+01 -.147E-02 0.107E-02 -.181E-02
-.983E+02 0.939E+02 0.264E+03 0.980E+02 -.946E+02 -.268E+03 0.340E+00 0.673E+00 0.329E+01 0.344E-02 -.895E-03 -.268E-02
-.673E+02 0.284E+03 -.448E+02 0.667E+02 -.287E+03 0.460E+02 0.614E+00 0.305E+01 -.123E+01 0.317E-02 -.176E-02 -.251E-02
0.189E+03 -.158E+03 -.937E+01 -.191E+03 0.160E+03 0.885E+01 0.143E+01 -.237E+01 0.536E+00 -.296E-02 0.144E-02 0.227E-02
0.138E+03 0.156E+03 -.140E+03 -.139E+03 -.158E+03 0.142E+03 0.502E+00 0.247E+01 -.141E+01 -.330E-02 0.106E-03 0.258E-02
-.172E+02 -.952E+02 -.699E+00 0.164E+02 0.101E+03 0.920E+00 0.826E+00 -.534E+01 -.207E+00 -.268E-03 -.434E-03 -.301E-03
-.667E+02 -.311E+02 -.476E+02 0.692E+02 0.297E+02 0.523E+02 -.254E+01 0.139E+01 -.476E+01 -.356E-03 0.238E-03 -.700E-03
-.744E+02 -.234E+02 0.557E+02 0.779E+02 0.225E+02 -.596E+02 -.348E+01 0.862E+00 0.394E+01 -.579E-03 -.720E-04 -.958E-04
0.273E+02 -.904E+02 0.238E+02 -.285E+02 0.956E+02 -.233E+02 0.112E+01 -.526E+01 -.430E+00 0.567E-03 -.361E-03 0.974E-04
0.731E+02 -.107E+02 0.485E+02 -.780E+02 0.782E+01 -.488E+02 0.492E+01 0.285E+01 0.274E+00 0.704E-03 0.106E-03 -.150E-03
-.183E+02 -.203E+02 0.923E+02 0.208E+02 0.196E+02 -.970E+02 -.244E+01 0.686E+00 0.468E+01 0.205E-03 -.131E-03 0.438E-03
0.901E+02 0.122E+02 -.114E+02 -.949E+02 -.112E+02 0.157E+02 0.477E+01 -.938E+00 -.427E+01 0.243E-03 0.550E-04 -.441E-03
0.234E+02 0.133E+02 0.188E+02 -.234E+02 -.132E+02 -.188E+02 -.262E-01 0.124E-01 0.313E-01 -.617E-04 -.347E-03 -.785E-03
-.851E+02 0.304E+02 0.464E+01 0.881E+02 -.330E+02 -.864E+01 -.295E+01 0.258E+01 0.404E+01 0.474E-03 -.159E-03 -.206E-03
-.631E+02 -.627E+02 -.380E+02 0.651E+02 0.677E+02 0.386E+02 -.191E+01 -.492E+01 -.529E+00 0.508E-03 0.137E-03 -.148E-04
-.468E+02 0.347E+02 -.814E+02 0.478E+02 -.373E+02 0.860E+02 -.109E+01 0.259E+01 -.463E+01 0.596E-03 -.120E-03 0.900E-04
-.200E+01 0.141E+02 -.971E+02 0.280E+01 -.162E+02 0.102E+03 -.809E+00 0.211E+01 -.492E+01 -.356E-04 -.193E-03 0.672E-03
0.613E+02 -.164E+02 -.444E+02 -.668E+02 0.160E+02 0.432E+02 0.549E+01 0.324E+00 0.109E+01 -.101E-03 0.312E-03 -.342E-04
-.810E+01 -.836E+02 -.477E+02 0.939E+01 0.888E+02 0.479E+02 -.130E+01 -.514E+01 -.309E+00 -.608E-04 0.614E-03 -.269E-03
-.317E+02 -.364E+02 0.774E+02 0.323E+02 0.414E+02 -.797E+02 -.524E+00 -.502E+01 0.231E+01 0.313E-03 -.243E-04 -.383E-03
-.656E+02 0.490E+02 0.567E+02 0.698E+02 -.520E+02 -.585E+02 -.418E+01 0.301E+01 0.177E+01 0.239E-04 0.155E-03 -.194E-03
0.389E+02 0.502E+02 0.719E+02 -.434E+02 -.524E+02 -.738E+02 0.456E+01 0.219E+01 0.192E+01 0.202E-03 -.199E-03 -.629E-03
0.434E+02 0.831E+02 0.169E+02 -.478E+02 -.855E+02 -.186E+02 0.448E+01 0.247E+01 0.166E+01 0.268E-03 -.378E-03 -.578E-03
-.152E+02 0.559E+02 -.705E+02 0.150E+02 -.555E+02 0.761E+02 0.264E+00 -.402E+00 -.559E+01 0.562E-03 -.432E-03 -.138E-03
-.622E+02 0.770E+02 0.872E+01 0.664E+02 -.802E+02 -.992E+01 -.418E+01 0.325E+01 0.119E+01 0.331E-03 -.509E-04 -.379E-03
0.151E+02 -.724E+02 0.302E+02 -.128E+02 0.764E+02 -.333E+02 -.232E+01 -.402E+01 0.315E+01 -.638E-04 0.672E-03 -.743E-04
0.818E+02 -.486E+01 0.268E+02 -.864E+02 0.353E+01 -.290E+02 0.452E+01 0.132E+01 0.229E+01 -.447E-03 0.309E-03 0.357E-03
0.441E+02 -.481E+02 -.608E+02 -.454E+02 0.501E+02 0.655E+02 0.130E+01 -.204E+01 -.468E+01 -.495E-03 0.161E-03 0.345E-03
0.324E+02 0.163E+01 -.829E+02 -.332E+02 -.230E-01 0.878E+02 0.704E+00 -.161E+01 -.495E+01 -.557E-03 0.783E-04 0.488E-03
-.841E+01 0.765E+02 -.266E+02 0.121E+02 -.808E+02 0.267E+02 -.371E+01 0.424E+01 -.336E-01 -.121E-03 -.479E-03 0.365E-03
0.758E+02 0.462E+02 -.801E+00 -.805E+02 -.482E+02 -.747E+00 0.463E+01 0.196E+01 0.153E+01 -.450E-03 -.631E-05 0.507E-03
0.323E+03 0.185E+03 0.296E+03 -.321E+03 -.198E+03 -.328E+03 -.156E+01 0.135E+02 0.318E+02 -.111E-02 0.154E-02 0.908E-03
-----------------------------------------------------------------------------------------------
0.191E+02 -.215E+02 -.257E+02 -.455E-12 -.227E-12 -.171E-12 -.191E+02 0.215E+02 0.258E+02 0.131E-01 0.129E-01 -.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.10894 7.26107 7.16818 0.028163 -0.006136 -0.026043
8.43906 9.12909 6.35964 0.002237 -0.006021 -0.017428
8.54357 7.18836 9.18133 0.017584 0.006024 -0.012640
9.45297 5.84173 6.44092 0.008558 -0.013237 -0.019152
4.87838 7.21700 8.36355 -0.013111 0.022279 0.035553
9.68778 9.83715 6.54107 0.002881 -0.000785 0.001315
7.64680 9.58010 5.23383 0.007857 0.001543 -0.012256
9.97629 7.23664 9.45905 0.010968 -0.005678 0.010175
7.77467 7.93871 10.16259 -0.009481 0.008002 -0.025631
9.43717 5.76007 4.98559 0.013808 -0.010243 -0.011401
9.26331 4.53186 7.05567 0.018637 -0.012524 -0.012866
4.00466 8.33562 8.26217 -0.034016 -0.007689 0.016219
4.43054 6.17079 9.21924 -0.028502 0.004015 0.012367
9.51119 10.92976 6.57921 -0.004274 -0.003093 0.013447
10.17739 9.54513 7.48167 -0.004173 -0.013195 -0.009159
10.40833 9.65516 5.71509 0.001268 0.013298 -0.005633
7.42590 10.66132 5.32777 -0.009743 -0.005006 -0.000665
6.69685 9.02896 5.19093 0.005922 -0.013138 -0.020827
8.16655 9.43722 4.26268 0.008186 0.017474 -0.010482
5.72692 6.78763 7.00286 0.016343 0.043500 0.066594
2.85622 5.72249 5.57884 -0.022834 0.019684 0.039548
10.54215 6.73428 8.65966 0.021230 -0.003230 0.027336
10.36709 8.27163 9.56365 0.013237 -0.002384 0.019964
10.19215 6.71148 10.40877 -0.010821 -0.003317 0.016887
7.94966 7.50590 11.16653 -0.009464 -0.000666 -0.019618
6.69866 7.87450 9.94260 0.008088 -0.005506 -0.034609
8.05311 9.01289 10.22108 -0.007049 0.000819 -0.020838
9.53627 6.76342 4.54377 0.037059 -0.007186 -0.011499
10.28461 5.14464 4.63363 0.028825 -0.014625 -0.007411
8.50434 5.30361 4.59365 0.034556 -0.000689 -0.027667
8.33920 4.02397 6.70811 0.019118 -0.019045 -0.006597
9.21212 4.62421 8.15081 0.022369 -0.008646 -0.012613
10.11578 3.87343 6.80532 0.015659 -0.003363 -0.013328
4.46218 9.12475 7.64764 -0.031086 0.008158 0.012621
3.03803 8.05014 7.78348 -0.011769 -0.018665 0.008146
3.73301 8.75722 9.25510 -0.034503 -0.008395 0.005329
4.27854 6.52316 10.26421 -0.049139 -0.002096 0.002134
5.15690 5.34519 9.22781 -0.028505 0.005576 0.015259
3.44356 5.76568 8.89707 -0.015991 0.010651 -0.015980
6.45486 6.62573 6.31034 -0.018092 0.033533 0.051451
-----------------------------------------------------------------------------------
total drift: 0.023835 -0.003194 0.021417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5304991827 eV
energy without entropy= -204.4180406579 energy(sigma->0) = -204.49301301
d Force = 0.7773636E-02[ 0.768E-02, 0.786E-02] d Energy = 0.7798809E-02-0.252E-04
d Force = 0.5752477E+01[ 0.578E+01, 0.573E+01] d Ewald = 0.5752474E+01 0.315E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.208E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 13.7055
eigenvalue spectrum of G is 58.5074 58.5074 28.5479 28.5479 8.3547 8.3547 3.1689 3.1689 1.2665 1.2665
1.3341 1.3341 1.0812 1.0812 1.0606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3630531E-02 (-0.6604038E-01)
number of electron 98.0000079 magnetization
augmentation part 10.3273725 magnetization
free energy = -0.204534121492E+03 energy without entropy= -0.204420469541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7730067E-02 (-0.5495684E-02)
number of electron 98.0000079 magnetization
augmentation part 10.3111644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0852
0.0852
free energy = -0.204541851560E+03 energy without entropy= -0.204444632679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9902714E-02 (-0.5725067E-02)
number of electron 98.0000079 magnetization
augmentation part 10.3315866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2220
0.3792 0.0649
free energy = -0.204531948846E+03 energy without entropy= -0.204423058563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3394047E-02 (-0.5482827E-03)
number of electron 98.0000079 magnetization
augmentation part 10.3227763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3958
1.0218 0.0632 0.1023
free energy = -0.204535342893E+03 energy without entropy= -0.204417229601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5649649E-03 (-0.2053209E-03)
number of electron 98.0000079 magnetization
augmentation part 10.3275752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4904
1.3116 0.4860 0.0628 0.1013
free energy = -0.204534777928E+03 energy without entropy= -0.204421682283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1983638E-03 (-0.7391216E-04)
number of electron 98.0000079 magnetization
augmentation part 10.3271135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6943
2.1011 0.9366 0.0628 0.1012 0.2700
free energy = -0.204534976292E+03 energy without entropy= -0.204423387824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1008450E-04 (-0.2605432E-04)
number of electron 98.0000079 magnetization
augmentation part 10.3267564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
2.2488 0.9483 0.7612 0.0628 0.1012 0.2726
free energy = -0.204534986376E+03 energy without entropy= -0.204422802156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2524259E-04 (-0.1376125E-04)
number of electron 98.0000079 magnetization
augmentation part 10.3266779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
2.3057 0.9812 0.9812 0.0628 0.1012 0.2767 0.2767
free energy = -0.204535011619E+03 energy without entropy= -0.204422850508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.4848302E-05 (-0.5287770E-05)
number of electron 98.0000079 magnetization
augmentation part 10.3266779 magnetization
free energy = -0.204535006770E+03 energy without entropy= -0.204422682225E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8518 2 -72.9080 3 -72.7452 4 -72.7412 5 -72.9945
6 -58.8377 7 -58.6369 8 -58.6765 9 -58.5999 10 -58.5869
11 -58.5769 12 -58.8181 13 -58.7992 14 -41.5010 15 -41.7256
16 -41.4093 17 -41.3558 18 -41.3660 19 -41.2826 20 -42.0220
21 -39.6255 22 -41.5122 23 -41.2959 24 -41.3688 25 -41.3168
26 -41.3998 27 -41.1982 28 -41.4890 29 -41.3464 30 -41.1468
31 -41.1826 32 -41.4255 33 -41.3635 34 -41.5355 35 -41.6940
36 -41.7414 37 -41.7507 38 -41.4921 39 -41.6748 40 -78.9020
E-fermi : -4.4465 XC(G=0): -1.3685 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7100 2.00000
2 -25.4953 2.00000
3 -25.4387 2.00000
4 -25.3230 2.00000
5 -25.2185 2.00000
6 -22.5235 2.00000
7 -21.9855 2.00000
8 -21.7559 2.00000
9 -21.6431 2.00000
10 -21.4852 2.00000
11 -17.2393 2.00000
12 -17.1396 2.00000
13 -17.0019 2.00000
14 -16.9103 2.00000
15 -14.8947 2.00000
16 -14.4325 2.00000
17 -14.3856 2.00000
18 -14.3490 2.00000
19 -12.3509 2.00000
20 -11.2290 2.00000
21 -11.1426 2.00000
22 -10.9310 2.00000
23 -10.7605 2.00000
24 -10.7375 2.00000
25 -10.6480 2.00000
26 -10.5917 2.00000
27 -10.4817 2.00000
28 -10.4180 2.00000
29 -10.3842 2.00000
30 -10.2394 2.00000
31 -9.7718 2.00000
32 -9.1412 2.00000
33 -9.0610 2.00000
34 -9.0184 2.00000
35 -8.9763 2.00000
36 -8.8652 2.00000
37 -8.6516 2.00000
38 -8.5744 2.00000
39 -8.4473 2.00000
40 -8.3530 2.00000
41 -7.5193 2.00000
42 -7.2470 2.00000
43 -7.0995 2.00000
44 -5.9590 2.00000
45 -5.6816 2.00000
46 -4.8613 2.01250
47 -4.6167 2.00403
48 -4.5472 1.74426
49 -4.4774 1.25818
50 -4.4442 0.98103
51 -1.3236 -0.00000
52 -0.4128 -0.00000
53 -0.0012 -0.00000
54 0.1095 -0.00000
55 0.1493 -0.00000
56 0.3005 -0.00000
57 0.3635 -0.00000
58 0.5799 -0.00000
59 0.6916 -0.00000
60 0.7218 -0.00000
61 0.8096 -0.00000
62 0.9503 0.00000
63 0.9569 0.00000
64 0.9837 0.00000
65 1.0414 0.00000
66 1.0835 0.00000
67 1.2129 0.00000
68 1.2609 0.00000
69 1.3384 0.00000
70 1.3738 0.00000
71 1.4542 0.00000
72 1.4653 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
-24.949 0.029 -0.003 0.014 -0.002 7.520 -0.014 0.002
0.029 -24.922 0.002 0.010 -0.003 -0.014 7.507 -0.001
-0.003 0.002 -24.928 0.027 0.017 0.002 -0.001 7.511
0.014 0.010 0.027 -24.956 0.041 -0.006 -0.005 -0.013
-0.002 -0.003 0.017 0.041 -24.947 0.001 0.002 -0.008
7.520 -0.014 0.002 -0.006 0.001 2.439 0.006 -0.001
-0.014 7.507 -0.001 -0.005 0.002 0.006 2.444 0.001
0.002 -0.001 7.511 -0.013 -0.008 -0.001 0.001 2.443
-0.006 -0.005 -0.013 7.524 -0.020 0.002 0.001 0.004
0.001 0.002 -0.008 -0.020 7.520 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.002 -0.001
-0.001 -0.002 -0.002 -0.008 0.002 0.002 0.003 0.001
-0.001 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.001 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.001 0.003 -0.001 0.002 -0.000 -0.001
-0.000 0.004 -0.003 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.005 0.009 -0.001 0.000 -0.000 -0.001 -0.008
0.003 -0.000 0.001 0.005 -0.002 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.001 0.001 0.018 -0.003 0.000 0.006 0.002 0.000 0.001 0.078 -0.008 -0.132 -0.045
-0.000 2.003 0.000 -0.000 0.001 -0.003 0.016 -0.001 0.001 0.006 0.002 0.001 -0.139 -0.012 -0.008 0.085
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.020 0.003 0.001 0.001 0.001 0.019 0.151 0.028 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.006 0.042 -0.129 0.004
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.017 0.000 -0.002 -0.085 0.006 -0.084 0.052
0.018 -0.003 0.000 0.006 0.002 0.106 -0.023 0.007 0.034 0.002 0.007 0.001 0.190 -0.025 -0.349 -0.058
-0.003 0.016 -0.001 0.001 0.006 -0.023 0.097 -0.008 0.015 0.035 0.010 -0.003 -0.342 -0.003 -0.040 0.111
0.000 -0.001 0.020 0.003 0.001 0.007 -0.008 0.123 0.030 0.008 0.018 0.000 0.008 0.470 0.066 0.001
0.006 0.001 0.003 0.016 0.006 0.034 0.015 0.030 0.082 0.043 0.045 0.007 -0.017 0.100 -0.337 0.013
0.002 0.006 0.001 0.006 0.017 0.002 0.035 0.008 0.043 0.109 -0.005 -0.001 -0.293 0.030 -0.259 0.100
0.000 0.002 0.001 0.002 0.000 0.007 0.010 0.018 0.045 -0.005 1.689 0.101 -0.036 -0.058 0.032 0.017
0.001 0.001 0.001 0.007 -0.002 0.001 -0.003 0.000 0.007 -0.001 0.101 0.013 -0.005 -0.017 -0.003 0.004
0.078 -0.139 0.019 -0.006 -0.085 0.190 -0.342 0.008 -0.017 -0.293 -0.036 -0.005 3.961 0.005 0.108 -1.255
-0.008 -0.012 0.151 0.042 0.006 -0.025 -0.003 0.470 0.100 0.030 -0.058 -0.017 0.005 4.070 0.594 0.004
-0.132 -0.008 0.028 -0.129 -0.084 -0.349 -0.040 0.066 -0.337 -0.259 0.032 -0.003 0.108 0.594 3.757 -0.049
-0.045 0.085 -0.012 0.004 0.052 -0.058 0.111 0.001 0.013 0.100 0.017 0.004 -1.255 0.004 -0.049 0.422
0.005 0.009 -0.090 -0.024 -0.003 0.013 0.011 -0.149 -0.022 -0.005 0.037 0.008 0.004 -1.304 -0.248 0.002
0.082 0.005 -0.016 0.080 0.051 0.112 0.015 -0.020 0.106 0.081 -0.009 0.002 -0.050 -0.249 -1.203 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3188.66310 1684.86172 2243.83058 -227.66726 -198.58336 -324.73531
Hartree 4538.88179 3116.78354 3592.05658 -170.78554 -125.75389 -316.64277
E(xc) -385.98761 -386.20016 -385.77578 -0.17687 -0.20181 -0.08205
Local -8798.38299 -5889.98397 -6907.03852 394.72415 319.88694 639.19668
n-local -115.47734 -115.67150 -112.95310 0.37178 -0.52879 5.27464
augment 192.88837 194.38787 193.02054 -0.07799 -0.22912 -0.25999
Kinetic 1363.74666 1378.75215 1359.91465 3.22473 5.32083 -3.33415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5601534 -4.9624685 -4.8371755 -0.3869968 -0.0891875 -0.5829486
in kB -1.6900732 -2.3557791 -2.2963001 -0.1837148 -0.0423390 -0.2767369
external PRESSURE = -2.1140508 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
-----------------------------------------------------------------------------------------------
-.149E+02 -.293E+02 0.245E+01 0.152E+02 0.278E+02 -.394E+01 -.316E+00 0.148E+01 0.146E+01 0.235E-02 0.225E-02 0.620E-02
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0.189E+03 -.158E+03 -.918E+01 -.190E+03 0.160E+03 0.864E+01 0.143E+01 -.236E+01 0.546E+00 -.281E-02 0.179E-03 0.417E-02
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0.274E+02 -.903E+02 0.237E+02 -.286E+02 0.956E+02 -.232E+02 0.113E+01 -.525E+01 -.439E+00 0.193E-03 0.274E-03 -.386E-03
0.730E+02 -.106E+02 0.486E+02 -.779E+02 0.772E+01 -.489E+02 0.491E+01 0.285E+01 0.278E+00 -.284E-04 -.428E-04 -.559E-03
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0.899E+02 0.121E+02 -.117E+02 -.946E+02 -.111E+02 0.160E+02 0.475E+01 -.943E+00 -.428E+01 0.697E-03 -.132E-03 -.427E-03
0.234E+02 0.133E+02 0.188E+02 -.234E+02 -.133E+02 -.188E+02 -.264E-01 0.125E-01 0.315E-01 -.445E-04 -.318E-03 -.607E-03
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0.612E+02 -.163E+02 -.443E+02 -.667E+02 0.160E+02 0.431E+02 0.549E+01 0.331E+00 0.110E+01 0.450E-03 0.908E-04 -.464E-04
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0.389E+02 0.501E+02 0.719E+02 -.434E+02 -.523E+02 -.739E+02 0.456E+01 0.219E+01 0.193E+01 0.335E-03 -.328E-03 -.523E-03
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0.323E+03 0.184E+03 0.295E+03 -.322E+03 -.198E+03 -.327E+03 -.144E+01 0.135E+02 0.318E+02 -.346E-02 0.740E-03 0.474E-02
-----------------------------------------------------------------------------------------------
0.191E+02 -.214E+02 -.257E+02 0.171E-12 0.341E-12 -.114E-12 -.191E+02 0.214E+02 0.257E+02 0.160E-01 0.130E-02 0.687E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11090 7.26025 7.16626 0.025936 -0.011693 -0.027244
8.44043 9.12809 6.35789 0.009595 -0.002270 -0.013254
8.54499 7.18858 9.17956 0.016769 0.008758 -0.010773
9.45440 5.84105 6.43883 0.007046 -0.013437 -0.012824
4.87726 7.21961 8.36839 -0.012074 0.012982 0.036690
9.68839 9.83739 6.54087 -0.003889 -0.000949 -0.007724
7.64792 9.58000 5.23286 -0.000761 -0.000668 -0.012266
9.97710 7.23595 9.45998 0.010696 -0.002248 0.003140
7.77388 7.93871 10.15933 -0.008900 0.001270 -0.027544
9.44020 5.75889 4.98374 0.031417 -0.007114 -0.019747
9.26555 4.53134 7.05430 0.012244 -0.010224 -0.013122
4.00137 8.33600 8.26467 -0.030713 0.000018 0.007777
4.42716 6.17157 9.22089 -0.022687 0.008892 0.010819
9.51037 10.92974 6.58037 -0.003784 -0.004063 0.014272
10.17794 9.54464 7.48105 -0.001592 -0.014811 -0.004133
10.40932 9.65746 5.71470 0.000407 0.013351 -0.003426
7.42552 10.66078 5.32860 -0.009334 -0.005349 -0.000889
6.69844 9.02770 5.18904 0.011085 -0.009587 -0.020461
8.16790 9.43940 4.26156 0.009207 0.017388 -0.011415
5.72699 6.78945 7.00898 0.014988 0.047190 0.068779
2.85596 5.72508 5.58405 -0.023896 0.019993 0.040318
10.54415 6.73346 8.66144 0.020479 -0.002530 0.028891
10.36835 8.27076 9.56535 0.012483 -0.003507 0.019665
10.19101 6.71070 10.40995 -0.010102 -0.005228 0.020390
7.94749 7.50665 11.16385 -0.008742 -0.000606 -0.019826
6.69835 7.87321 9.93713 0.007473 -0.004364 -0.033426
8.05108 9.01307 10.21752 -0.005186 0.005308 -0.020066
9.54176 6.76203 4.54157 0.034992 -0.011004 -0.008731
10.28772 5.14215 4.63312 0.020995 -0.009016 -0.004194
8.50788 5.30356 4.59017 0.026018 -0.004844 -0.029458
8.34115 4.02297 6.70802 0.020887 -0.018274 -0.006264
9.21537 4.62429 8.14943 0.022100 -0.008862 -0.011851
10.11785 3.87314 6.80349 0.019216 -0.005541 -0.013944
4.45755 9.12557 7.64937 -0.033003 0.003386 0.016252
3.03551 8.04757 7.78617 -0.012713 -0.018699 0.006254
3.72835 8.75847 9.25672 -0.036330 -0.007028 0.009905
4.27320 6.52203 10.26619 -0.049676 -0.002584 0.002723
5.15328 5.34575 9.22949 -0.028660 0.006084 0.015381
3.44070 5.76796 8.89568 -0.018568 0.008003 -0.017176
6.45295 6.62668 6.31455 -0.013422 0.031879 0.048503
-----------------------------------------------------------------------------------
total drift: 0.016537 -0.007638 0.014521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5350067704 eV
energy without entropy= -204.4226822248 energy(sigma->0) = -204.49756526
d Force = 0.4489018E-02[ 0.445E-02, 0.453E-02] d Energy = 0.4507588E-02-0.186E-04
d Force = 0.3241722E+01[ 0.325E+01, 0.323E+01] d Ewald = 0.3241722E+01 0.220E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.203E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.8949
eigenvalue spectrum of G is 60.9698 60.9698 30.8608 30.8608 12.1897 12.1897 3.3067 3.3067 1.6821 1.6821
1.2447 1.2447 0.9504 0.9504 1.0147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5009242E-02 (-0.2455984E+00)
number of electron 98.0000089 magnetization
augmentation part 10.3279016 magnetization
free energy = -0.204540020861E+03 energy without entropy= -0.204425425162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2486985E-01 (-0.1577543E-01)
number of electron 98.0000088 magnetization
augmentation part 10.3012814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0899
0.0899
free energy = -0.204564890707E+03 energy without entropy= -0.204488592945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2839428E-01 (-0.1786538E-01)
number of electron 98.0000088 magnetization
augmentation part 10.3370326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2176
0.3692 0.0659
free energy = -0.204536496428E+03 energy without entropy= -0.204431742198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8331461E-02 (-0.2296446E-02)
number of electron 98.0000089 magnetization
augmentation part 10.3194297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3945
1.0178 0.0637 0.1021
free energy = -0.204544827890E+03 energy without entropy= -0.204422695185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2039434E-02 (-0.8537947E-03)
number of electron 98.0000088 magnetization
augmentation part 10.3287138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4768
1.2953 0.4476 0.0632 0.1010
free energy = -0.204542788455E+03 energy without entropy= -0.204429257289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4769429E-03 (-0.3285635E-03)
number of electron 98.0000089 magnetization
augmentation part 10.3277374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
2.1022 0.9506 0.0633 0.1010 0.2633
free energy = -0.204543265398E+03 energy without entropy= -0.204432768043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4296663E-04 (-0.8674749E-04)
number of electron 98.0000089 magnetization
augmentation part 10.3270615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
2.2507 0.9715 0.8117 0.0633 0.1010 0.2672
free energy = -0.204543308365E+03 energy without entropy= -0.204431723220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6769111E-04 (-0.4103999E-04)
number of electron 98.0000089 magnetization
augmentation part 10.3268764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.3080 1.0090 1.0090 0.0633 0.1010 0.2731 0.2795
free energy = -0.204543376056E+03 energy without entropy= -0.204431597665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1571664E-04 (-0.1751523E-04)
number of electron 98.0000089 magnetization
augmentation part 10.3270072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
2.3378 1.1353 1.1353 0.7657 0.0633 0.1010 0.2672 0.2840
free energy = -0.204543360339E+03 energy without entropy= -0.204431343220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6901305E-05 (-0.9762622E-06)
number of electron 98.0000089 magnetization
augmentation part 10.3270072 magnetization
free energy = -0.204543367241E+03 energy without entropy= -0.204431408736E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8503 2 -72.9069 3 -72.7468 4 -72.7410 5 -72.9940
6 -58.8383 7 -58.6383 8 -58.6784 9 -58.5970 10 -58.5898
11 -58.5774 12 -58.8168 13 -58.7984 14 -41.5001 15 -41.7242
16 -41.4079 17 -41.3539 18 -41.3706 19 -41.2806 20 -42.0214
21 -39.6243 22 -41.5163 23 -41.2954 24 -41.3680 25 -41.3159
26 -41.3949 27 -41.1966 28 -41.4894 29 -41.3491 30 -41.1483
31 -41.1821 32 -41.4261 33 -41.3623 34 -41.5343 35 -41.6887
36 -41.7448 37 -41.7495 38 -41.4909 39 -41.6697 40 -78.9036
E-fermi : -4.4456 XC(G=0): -1.3695 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7093 2.00000
2 -25.4938 2.00000
3 -25.4392 2.00000
4 -25.3204 2.00000
5 -25.2178 2.00000
6 -22.5232 2.00000
7 -21.9870 2.00000
8 -21.7558 2.00000
9 -21.6433 2.00000
10 -21.4867 2.00000
11 -17.2353 2.00000
12 -17.1401 2.00000
13 -17.0036 2.00000
14 -16.9120 2.00000
15 -14.8950 2.00000
16 -14.4318 2.00000
17 -14.3842 2.00000
18 -14.3497 2.00000
19 -12.3516 2.00000
20 -11.2301 2.00000
21 -11.1430 2.00000
22 -10.9312 2.00000
23 -10.7613 2.00000
24 -10.7340 2.00000
25 -10.6488 2.00000
26 -10.5912 2.00000
27 -10.4831 2.00000
28 -10.4183 2.00000
29 -10.3851 2.00000
30 -10.2405 2.00000
31 -9.7748 2.00000
32 -9.1372 2.00000
33 -9.0593 2.00000
34 -9.0168 2.00000
35 -8.9759 2.00000
36 -8.8657 2.00000
37 -8.6489 2.00000
38 -8.5757 2.00000
39 -8.4505 2.00000
40 -8.3552 2.00000
41 -7.5195 2.00000
42 -7.2500 2.00000
43 -7.0966 2.00000
44 -5.9600 2.00000
45 -5.6844 2.00000
46 -4.8617 2.01223
47 -4.6151 2.00233
48 -4.5469 1.74694
49 -4.4783 1.27232
50 -4.4416 0.96618
51 -1.3160 -0.00000
52 -0.4130 -0.00000
53 -0.0002 -0.00000
54 0.1097 -0.00000
55 0.1486 -0.00000
56 0.3000 -0.00000
57 0.3622 -0.00000
58 0.5809 -0.00000
59 0.6912 -0.00000
60 0.7212 -0.00000
61 0.8124 -0.00000
62 0.9497 0.00000
63 0.9565 0.00000
64 0.9828 0.00000
65 1.0400 0.00000
66 1.0833 0.00000
67 1.2127 0.00000
68 1.2594 0.00000
69 1.3379 0.00000
70 1.3752 0.00000
71 1.4543 0.00000
72 1.4641 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
-24.947 0.028 -0.003 0.013 -0.002 7.519 -0.014 0.002
0.028 -24.921 0.002 0.010 -0.003 -0.014 7.507 -0.001
-0.003 0.002 -24.928 0.026 0.017 0.002 -0.001 7.511
0.013 0.010 0.026 -24.955 0.041 -0.006 -0.005 -0.012
-0.002 -0.003 0.017 0.041 -24.945 0.001 0.002 -0.008
7.519 -0.014 0.002 -0.006 0.001 2.439 0.006 -0.001
-0.014 7.507 -0.001 -0.005 0.002 0.006 2.444 0.001
0.002 -0.001 7.511 -0.012 -0.008 -0.001 0.001 2.443
-0.006 -0.005 -0.012 7.524 -0.019 0.002 0.001 0.004
0.001 0.002 -0.008 -0.019 7.519 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.002 -0.001
-0.001 -0.002 -0.002 -0.007 0.002 0.002 0.003 0.001
-0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.001 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.000 0.003 -0.001 0.002 -0.000 -0.001
-0.000 0.004 -0.003 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.005 0.009 -0.001 0.000 -0.000 -0.001 -0.008
0.003 -0.000 0.001 0.004 -0.002 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.001 0.001 0.018 -0.003 0.000 0.006 0.002 0.000 0.001 0.078 -0.007 -0.133 -0.045
-0.000 2.003 0.000 -0.000 0.001 -0.003 0.016 -0.001 0.001 0.006 0.002 0.001 -0.139 -0.011 -0.007 0.085
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.021 0.003 0.001 0.001 0.001 0.020 0.152 0.030 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.006 0.043 -0.128 0.004
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.017 0.000 -0.002 -0.086 0.006 -0.086 0.052
0.018 -0.003 0.000 0.006 0.002 0.106 -0.023 0.006 0.033 0.002 0.007 0.001 0.190 -0.023 -0.350 -0.059
-0.003 0.016 -0.001 0.001 0.006 -0.023 0.097 -0.008 0.014 0.035 0.010 -0.003 -0.342 -0.001 -0.039 0.111
0.000 -0.001 0.021 0.003 0.001 0.006 -0.008 0.123 0.030 0.008 0.017 0.000 0.009 0.472 0.070 0.000
0.006 0.001 0.003 0.016 0.006 0.033 0.014 0.030 0.082 0.043 0.044 0.007 -0.015 0.102 -0.336 0.013
0.002 0.006 0.001 0.006 0.017 0.002 0.035 0.008 0.043 0.110 -0.004 -0.001 -0.294 0.030 -0.262 0.100
0.000 0.002 0.001 0.002 0.000 0.007 0.010 0.017 0.044 -0.004 1.689 0.101 -0.036 -0.057 0.030 0.017
0.001 0.001 0.001 0.007 -0.002 0.001 -0.003 0.000 0.007 -0.001 0.101 0.013 -0.005 -0.017 -0.004 0.004
0.078 -0.139 0.020 -0.006 -0.086 0.190 -0.342 0.009 -0.015 -0.294 -0.036 -0.005 3.966 0.002 0.107 -1.256
-0.007 -0.011 0.152 0.043 0.006 -0.023 -0.001 0.472 0.102 0.030 -0.057 -0.017 0.002 4.063 0.584 0.005
-0.133 -0.007 0.030 -0.128 -0.086 -0.350 -0.039 0.070 -0.336 -0.262 0.030 -0.004 0.107 0.584 3.774 -0.049
-0.045 0.085 -0.012 0.004 0.052 -0.059 0.111 0.000 0.013 0.100 0.017 0.004 -1.256 0.005 -0.049 0.422
0.004 0.009 -0.090 -0.024 -0.003 0.012 0.010 -0.149 -0.023 -0.005 0.036 0.008 0.005 -1.300 -0.245 0.001
0.082 0.005 -0.017 0.079 0.052 0.112 0.015 -0.021 0.105 0.082 -0.008 0.002 -0.050 -0.245 -1.210 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3193.04779 1682.02654 2236.48993 -230.17406 -199.04273 -329.70296
Hartree 4542.37135 3113.57812 3585.98283 -172.91245 -125.98084 -320.96595
E(xc) -385.98148 -386.19828 -385.78115 -0.17688 -0.20249 -0.08150
Local -8806.35372 -5883.87308 -6893.62105 399.29942 320.60842 648.45422
n-local -115.44092 -115.65483 -112.99865 0.34560 -0.53405 5.20496
augment 192.89262 194.38475 193.02796 -0.06913 -0.23142 -0.24665
Kinetic 1363.78726 1378.65865 1359.92773 3.32275 5.28767 -3.22124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5692275 -4.9702698 -4.8645165 -0.3647495 -0.0954309 -0.5591208
in kB -1.6943809 -2.3594825 -2.3092794 -0.1731536 -0.0453029 -0.2654254
external PRESSURE = -2.1210476 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
-----------------------------------------------------------------------------------------------
-.157E+02 -.282E+02 0.513E+01 0.160E+02 0.267E+02 -.656E+01 -.280E+00 0.148E+01 0.143E+01 0.503E-02 0.729E-02 -.126E-01
-.250E+02 -.232E+03 0.683E+02 0.187E+02 0.227E+03 -.582E+02 0.630E+01 0.469E+01 -.101E+02 0.194E-02 0.756E-03 -.318E-02
-.365E+02 0.730E+02 -.242E+03 0.294E+02 -.903E+02 0.238E+03 0.718E+01 0.174E+02 0.320E+01 0.145E-02 0.232E-02 -.381E-02
-.251E+03 0.134E+03 0.744E+02 0.265E+03 -.121E+03 -.655E+02 -.146E+02 -.130E+02 -.894E+01 0.638E-02 -.117E-02 -.508E-02
0.100E+03 0.247E+01 -.244E+02 -.764E+02 -.342E+01 0.118E+02 -.237E+02 0.978E+00 0.127E+02 -.718E-03 0.218E-02 0.386E-02
-.199E+03 -.208E+03 0.182E+02 0.202E+03 0.210E+03 -.181E+02 -.286E+01 -.186E+01 -.119E+00 -.284E-02 -.862E-03 -.240E-02
0.958E+02 -.175E+03 0.212E+03 -.981E+02 0.176E+03 -.215E+03 0.234E+01 -.104E+01 0.289E+01 0.378E-02 -.788E-03 0.837E-03
-.242E+03 0.584E+01 -.170E+03 0.246E+03 -.578E+01 0.170E+03 -.322E+01 -.542E-01 -.776E+00 0.268E-02 -.140E-02 -.725E-03
0.646E+02 -.101E+03 -.253E+03 -.666E+02 0.103E+03 0.256E+03 0.201E+01 -.183E+01 -.227E+01 -.272E-02 0.136E-02 -.211E-02
-.981E+02 0.937E+02 0.264E+03 0.978E+02 -.943E+02 -.267E+03 0.322E+00 0.670E+00 0.329E+01 0.441E-02 -.153E-02 -.204E-02
-.672E+02 0.283E+03 -.448E+02 0.666E+02 -.286E+03 0.460E+02 0.608E+00 0.306E+01 -.123E+01 0.427E-02 -.140E-02 -.361E-02
0.189E+03 -.157E+03 -.879E+01 -.190E+03 0.160E+03 0.822E+01 0.144E+01 -.236E+01 0.567E+00 -.309E-02 0.105E-02 0.293E-02
0.138E+03 0.156E+03 -.140E+03 -.139E+03 -.158E+03 0.141E+03 0.518E+00 0.249E+01 -.137E+01 -.364E-02 0.959E-03 0.238E-02
-.169E+02 -.952E+02 -.997E+00 0.161E+02 0.101E+03 0.124E+01 0.845E+00 -.534E+01 -.228E+00 -.172E-03 -.377E-03 -.327E-03
-.667E+02 -.310E+02 -.476E+02 0.692E+02 0.296E+02 0.524E+02 -.254E+01 0.140E+01 -.475E+01 -.244E-03 0.280E-03 -.763E-03
-.744E+02 -.237E+02 0.556E+02 0.778E+02 0.229E+02 -.595E+02 -.349E+01 0.833E+00 0.394E+01 -.512E-03 -.819E-04 -.104E-03
0.276E+02 -.903E+02 0.235E+02 -.287E+02 0.955E+02 -.230E+02 0.114E+01 -.525E+01 -.454E+00 0.527E-03 -.279E-03 -.636E-05
0.730E+02 -.104E+02 0.487E+02 -.779E+02 0.748E+01 -.490E+02 0.491E+01 0.286E+01 0.287E+00 0.592E-03 0.382E-04 -.254E-03
-.183E+02 -.206E+02 0.922E+02 0.208E+02 0.200E+02 -.969E+02 -.244E+01 0.652E+00 0.468E+01 0.184E-03 -.161E-03 0.359E-03
0.894E+02 0.117E+02 -.122E+02 -.942E+02 -.107E+02 0.166E+02 0.472E+01 -.963E+00 -.429E+01 0.332E-03 0.849E-04 -.408E-03
0.234E+02 0.133E+02 0.189E+02 -.234E+02 -.133E+02 -.188E+02 -.268E-01 0.126E-01 0.319E-01 -.399E-04 -.352E-03 -.850E-03
-.851E+02 0.304E+02 0.449E+01 0.881E+02 -.330E+02 -.849E+01 -.297E+01 0.258E+01 0.403E+01 0.494E-03 -.290E-03 -.423E-03
-.631E+02 -.627E+02 -.382E+02 0.650E+02 0.676E+02 0.387E+02 -.191E+01 -.491E+01 -.539E+00 0.608E-03 0.197E-03 -.972E-04
-.464E+02 0.348E+02 -.815E+02 0.474E+02 -.374E+02 0.862E+02 -.107E+01 0.259E+01 -.464E+01 0.704E-03 -.262E-03 0.103E-03
-.175E+01 0.139E+02 -.972E+02 0.253E+01 -.160E+02 0.102E+03 -.790E+00 0.209E+01 -.492E+01 -.173E-03 -.214E-03 0.819E-03
0.611E+02 -.162E+02 -.441E+02 -.666E+02 0.159E+02 0.429E+02 0.549E+01 0.342E+00 0.112E+01 -.283E-03 0.346E-03 -.112E-03
-.787E+01 -.837E+02 -.476E+02 0.914E+01 0.889E+02 0.478E+02 -.128E+01 -.514E+01 -.303E+00 -.207E-03 0.753E-03 -.276E-03
-.320E+02 -.364E+02 0.772E+02 0.326E+02 0.414E+02 -.795E+02 -.557E+00 -.501E+01 0.231E+01 0.397E-03 -.292E-03 -.239E-03
-.655E+02 0.492E+02 0.565E+02 0.697E+02 -.522E+02 -.582E+02 -.417E+01 0.303E+01 0.175E+01 -.149E-03 0.294E-03 0.522E-04
0.389E+02 0.499E+02 0.719E+02 -.435E+02 -.521E+02 -.739E+02 0.455E+01 0.218E+01 0.194E+01 0.424E-03 -.203E-03 -.524E-03
0.434E+02 0.830E+02 0.168E+02 -.479E+02 -.855E+02 -.184E+02 0.448E+01 0.247E+01 0.164E+01 0.418E-03 -.325E-03 -.735E-03
-.154E+02 0.557E+02 -.705E+02 0.152E+02 -.553E+02 0.761E+02 0.247E+00 -.409E+00 -.559E+01 0.726E-03 -.430E-03 -.288E-03
-.621E+02 0.769E+02 0.877E+01 0.663E+02 -.802E+02 -.998E+01 -.418E+01 0.325E+01 0.119E+01 0.329E-03 0.174E-03 -.502E-03
0.151E+02 -.723E+02 0.304E+02 -.129E+02 0.763E+02 -.335E+02 -.230E+01 -.403E+01 0.316E+01 -.930E-04 0.629E-03 0.119E-05
0.817E+02 -.441E+01 0.268E+02 -.862E+02 0.303E+01 -.291E+02 0.451E+01 0.136E+01 0.229E+01 -.348E-03 0.355E-03 0.499E-03
0.442E+02 -.481E+02 -.607E+02 -.455E+02 0.502E+02 0.653E+02 0.132E+01 -.205E+01 -.467E+01 -.448E-03 0.464E-04 0.272E-03
0.326E+02 0.192E+01 -.828E+02 -.333E+02 -.350E+00 0.877E+02 0.731E+00 -.158E+01 -.494E+01 -.576E-03 0.177E-03 0.400E-03
-.842E+01 0.765E+02 -.265E+02 0.121E+02 -.807E+02 0.266E+02 -.370E+01 0.424E+01 -.353E-01 -.162E-03 -.415E-03 0.361E-03
0.758E+02 0.461E+02 -.283E+00 -.804E+02 -.480E+02 -.131E+01 0.462E+01 0.194E+01 0.157E+01 -.400E-03 0.109E-03 0.569E-03
0.324E+03 0.184E+03 0.293E+03 -.323E+03 -.198E+03 -.325E+03 -.119E+01 0.136E+02 0.318E+02 -.881E-03 0.926E-03 0.287E-02
-----------------------------------------------------------------------------------------------
0.189E+02 -.214E+02 -.255E+02 -.625E-12 0.227E-12 0.625E-12 -.189E+02 0.213E+02 0.256E+02 0.180E-01 0.950E-02 -.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11493 7.25845 7.16241 0.028070 -0.013418 -0.016145
8.44350 9.12633 6.35464 0.003244 -0.004126 -0.014764
8.54713 7.18882 9.17626 0.010394 0.008800 -0.017875
9.45787 5.83984 6.43519 0.008672 -0.012091 -0.016409
4.87543 7.22428 8.37790 -0.017375 0.026296 0.028356
9.68946 9.83794 6.54022 0.006167 0.001751 -0.003953
7.64979 9.57979 5.23114 0.011266 0.010611 -0.019020
9.97807 7.23448 9.46085 0.011344 0.006176 0.019550
7.77184 7.93848 10.15299 0.005097 0.005510 -0.026835
9.44677 5.75663 4.98005 0.022355 -0.005696 -0.017407
9.26972 4.53062 7.05175 0.017393 -0.013652 -0.012020
3.99510 8.33706 8.26935 -0.026987 -0.013986 0.000661
4.42103 6.17334 9.22385 -0.031665 0.001042 0.023374
9.50899 10.92987 6.58270 -0.003984 -0.005362 0.013640
10.17920 9.54391 7.48013 -0.003690 -0.013677 -0.008739
10.41160 9.66201 5.71410 -0.001735 0.014106 -0.001768
7.42487 10.66001 5.33010 -0.008963 -0.011201 -0.001166
6.70179 9.02573 5.18557 0.002083 -0.014627 -0.020241
8.17052 9.44374 4.25925 0.003970 0.017561 -0.004028
5.72774 6.79320 7.02097 0.014732 0.049892 0.069568
2.85583 5.73021 5.59445 -0.026420 0.020613 0.041629
10.54702 6.73185 8.66414 0.023358 -0.006192 0.022237
10.37008 8.26906 9.56767 0.011209 -0.007882 0.018963
10.18883 6.70889 10.41158 -0.010604 -0.002192 0.015948
7.94316 7.50802 11.15860 -0.008653 -0.000234 -0.020129
6.69731 7.87087 9.92704 0.002187 -0.004111 -0.033809
8.04702 9.01356 10.21053 -0.006221 0.001346 -0.018751
9.55222 6.75923 4.53736 0.032612 -0.013014 -0.006639
10.29337 5.13746 4.63210 0.025233 -0.010638 -0.005131
8.51430 5.30317 4.58418 0.029099 -0.003418 -0.027691
8.34490 4.02169 6.70761 0.019591 -0.018582 -0.007030
9.22158 4.62449 8.14690 0.019971 -0.009700 -0.012448
10.12185 3.87234 6.80009 0.016424 -0.003459 -0.012666
4.44849 9.12709 7.65280 -0.029992 0.003549 0.015369
3.03055 8.04258 7.79127 -0.007363 -0.016217 0.006001
3.71967 8.76080 9.26010 -0.039087 -0.005094 0.011984
4.26297 6.51986 10.27029 -0.049883 -0.005687 -0.006657
5.14610 5.34666 9.23282 -0.026298 0.006828 0.014860
3.43506 5.77224 8.89298 -0.012245 0.009624 -0.016059
6.45005 6.62713 6.32320 -0.013306 0.030549 0.045241
-----------------------------------------------------------------------------------
total drift: 0.020138 -0.016522 0.012052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5433672408 eV
energy without entropy= -204.4314087360 energy(sigma->0) = -204.50604774
d Force = 0.8317570E-02[ 0.820E-02, 0.844E-02] d Energy = 0.8360470E-02-0.429E-04
d Force = 0.5791127E+01[ 0.583E+01, 0.575E+01] d Ewald = 0.5791125E+01 0.160E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.205E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.6327
eigenvalue spectrum of G is 51.4546 51.4546 34.4203 34.4203 14.5540 14.5540 4.2044 4.2044 2.0741 2.0741
1.3527 1.3527 1.1356 1.1356 1.0996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5330454E-02 (-0.2948130E+00)
number of electron 98.0000084 magnetization
augmentation part 10.3284999 magnetization
free energy = -0.204548690793E+03 energy without entropy= -0.204434499873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3253544E-01 (-0.2063995E-01)
number of electron 98.0000082 magnetization
augmentation part 10.2966524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0883
0.0883
free energy = -0.204581226235E+03 energy without entropy= -0.204512323835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3724764E-01 (-0.2240430E-01)
number of electron 98.0000084 magnetization
augmentation part 10.3376046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2247
0.3832 0.0663
free energy = -0.204543978594E+03 energy without entropy= -0.204440218453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1060346E-01 (-0.2587551E-02)
number of electron 98.0000084 magnetization
augmentation part 10.3189312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3990
1.0312 0.0642 0.1017
free energy = -0.204554582049E+03 energy without entropy= -0.204431620675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2669306E-02 (-0.9113051E-03)
number of electron 98.0000084 magnetization
augmentation part 10.3289837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5022
1.3179 0.5266 0.0638 0.1005
free energy = -0.204551912743E+03 energy without entropy= -0.204439258039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8034689E-03 (-0.3061918E-03)
number of electron 98.0000084 magnetization
augmentation part 10.3280934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.0874 0.9415 0.0639 0.1005 0.2701
free energy = -0.204552716212E+03 energy without entropy= -0.204443000620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8966019E-04 (-0.9639777E-04)
number of electron 98.0000084 magnetization
augmentation part 10.3274312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.2729 0.9419 0.8666 0.0639 0.1005 0.2742
free energy = -0.204552626552E+03 energy without entropy= -0.204441555121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1050741E-03 (-0.4857863E-04)
number of electron 98.0000084 magnetization
augmentation part 10.3272515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.3069 0.9805 0.9805 0.0639 0.1005 0.2811 0.2811
free energy = -0.204552731626E+03 energy without entropy= -0.204441550258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1754328E-04 (-0.2067202E-04)
number of electron 98.0000084 magnetization
augmentation part 10.3273295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
2.3365 1.1344 1.1344 0.7883 0.0639 0.1005 0.2733 0.2837
free energy = -0.204552714083E+03 energy without entropy= -0.204441210130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8267779E-05 (-0.1218308E-05)
number of electron 98.0000084 magnetization
augmentation part 10.3273295 magnetization
free energy = -0.204552722350E+03 energy without entropy= -0.204441294502E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8477 2 -72.9051 3 -72.7473 4 -72.7417 5 -72.9943
6 -58.8376 7 -58.6378 8 -58.6798 9 -58.5933 10 -58.5931
11 -58.5788 12 -58.8162 13 -58.7967 14 -41.4994 15 -41.7250
16 -41.4078 17 -41.3546 18 -41.3671 19 -41.2822 20 -42.0078
21 -39.6235 22 -41.5138 23 -41.2998 24 -41.3691 25 -41.3131
26 -41.3839 27 -41.1974 28 -41.4916 29 -41.3508 30 -41.1516
31 -41.1813 32 -41.4283 33 -41.3623 34 -41.5331 35 -41.6857
36 -41.7441 37 -41.7543 38 -41.4900 39 -41.6656 40 -78.9010
E-fermi : -4.4449 XC(G=0): -1.3713 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7070 2.00000
2 -25.4913 2.00000
3 -25.4390 2.00000
4 -25.3167 2.00000
5 -25.2158 2.00000
6 -22.5184 2.00000
7 -21.9898 2.00000
8 -21.7528 2.00000
9 -21.6425 2.00000
10 -21.4881 2.00000
11 -17.2324 2.00000
12 -17.1397 2.00000
13 -17.0044 2.00000
14 -16.9141 2.00000
15 -14.8960 2.00000
16 -14.4312 2.00000
17 -14.3837 2.00000
18 -14.3512 2.00000
19 -12.3505 2.00000
20 -11.2311 2.00000
21 -11.1420 2.00000
22 -10.9323 2.00000
23 -10.7627 2.00000
24 -10.7319 2.00000
25 -10.6492 2.00000
26 -10.5904 2.00000
27 -10.4847 2.00000
28 -10.4192 2.00000
29 -10.3873 2.00000
30 -10.2422 2.00000
31 -9.7744 2.00000
32 -9.1341 2.00000
33 -9.0591 2.00000
34 -9.0160 2.00000
35 -8.9755 2.00000
36 -8.8661 2.00000
37 -8.6463 2.00000
38 -8.5747 2.00000
39 -8.4505 2.00000
40 -8.3569 2.00000
41 -7.5196 2.00000
42 -7.2522 2.00000
43 -7.0936 2.00000
44 -5.9576 2.00000
45 -5.6871 2.00000
46 -4.8621 2.01200
47 -4.6135 2.00041
48 -4.5467 1.74986
49 -4.4797 1.28916
50 -4.4389 0.94858
51 -1.3061 -0.00000
52 -0.4135 -0.00000
53 0.0005 -0.00000
54 0.1090 -0.00000
55 0.1484 -0.00000
56 0.2990 -0.00000
57 0.3599 -0.00000
58 0.5820 -0.00000
59 0.6903 -0.00000
60 0.7209 -0.00000
61 0.8156 -0.00000
62 0.9483 0.00000
63 0.9557 0.00000
64 0.9812 0.00000
65 1.0376 0.00000
66 1.0816 0.00000
67 1.2111 0.00000
68 1.2562 0.00000
69 1.3369 0.00000
70 1.3766 0.00000
71 1.4540 0.00000
72 1.4628 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
-24.943 0.027 -0.003 0.013 -0.002 7.518 -0.013 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3197.50105 1678.50052 2229.03067 -233.58451 -199.86251 -334.69967
Hartree 4546.13590 3109.71236 3579.61487 -175.58398 -126.53426 -325.33682
E(xc) -385.97838 -386.19967 -385.78841 -0.17822 -0.20321 -0.08115
Local -8814.75574 -5876.38083 -6879.74146 405.28955 322.01644 657.80418
n-local -115.38820 -115.64906 -113.04180 0.31233 -0.54135 5.13371
augment 192.89812 194.38264 193.03286 -0.05913 -0.23333 -0.23261
Kinetic 1363.89535 1378.58769 1359.90356 3.44590 5.25650 -3.10889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5840404 -4.9384805 -4.8818507 -0.3580685 -0.1017180 -0.5212517
in kB -1.7014128 -2.3443915 -2.3175083 -0.1699820 -0.0482875 -0.2474482
external PRESSURE = -2.1211042 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
-----------------------------------------------------------------------------------------------
-.170E+02 -.266E+02 0.797E+01 0.172E+02 0.251E+02 -.937E+01 -.229E+00 0.148E+01 0.141E+01 0.656E-02 0.111E-01 -.211E-01
-.250E+02 -.231E+03 0.690E+02 0.188E+02 0.227E+03 -.589E+02 0.628E+01 0.474E+01 -.101E+02 0.224E-02 0.155E-02 -.405E-02
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0.984E+02 0.137E+01 -.258E+02 -.746E+02 -.222E+01 0.134E+02 -.238E+02 0.848E+00 0.125E+02 -.168E-02 0.265E-02 0.400E-02
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0.959E+02 -.175E+03 0.212E+03 -.983E+02 0.176E+03 -.215E+03 0.233E+01 -.105E+01 0.289E+01 0.541E-02 -.895E-03 0.141E-02
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0.235E+02 0.133E+02 0.189E+02 -.235E+02 -.133E+02 -.189E+02 -.272E-01 0.128E-01 0.324E-01 -.603E-04 -.451E-03 -.995E-03
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-.630E+02 -.626E+02 -.383E+02 0.650E+02 0.675E+02 0.388E+02 -.192E+01 -.491E+01 -.546E+00 0.869E-03 0.420E-03 -.679E-04
-.461E+02 0.348E+02 -.816E+02 0.471E+02 -.374E+02 0.862E+02 -.105E+01 0.260E+01 -.464E+01 0.990E-03 -.296E-03 0.317E-03
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0.609E+02 -.161E+02 -.439E+02 -.664E+02 0.158E+02 0.427E+02 0.548E+01 0.354E+00 0.114E+01 -.556E-03 0.474E-03 -.890E-04
-.770E+01 -.838E+02 -.475E+02 0.896E+01 0.890E+02 0.478E+02 -.127E+01 -.515E+01 -.302E+00 -.170E-03 0.110E-02 -.264E-03
-.322E+02 -.365E+02 0.770E+02 0.328E+02 0.415E+02 -.793E+02 -.579E+00 -.501E+01 0.231E+01 0.395E-03 -.200E-03 -.320E-03
-.654E+02 0.493E+02 0.563E+02 0.696E+02 -.523E+02 -.581E+02 -.417E+01 0.304E+01 0.174E+01 -.144E-03 0.299E-03 -.421E-04
0.390E+02 0.497E+02 0.720E+02 -.435E+02 -.519E+02 -.739E+02 0.455E+01 0.217E+01 0.195E+01 0.420E-03 -.215E-03 -.634E-03
0.435E+02 0.829E+02 0.167E+02 -.479E+02 -.854E+02 -.183E+02 0.449E+01 0.248E+01 0.163E+01 0.455E-03 -.479E-03 -.864E-03
-.155E+02 0.556E+02 -.705E+02 0.153E+02 -.552E+02 0.761E+02 0.237E+00 -.414E+00 -.559E+01 0.818E-03 -.740E-03 -.453E-03
-.621E+02 0.769E+02 0.880E+01 0.663E+02 -.802E+02 -.100E+02 -.418E+01 0.325E+01 0.120E+01 0.324E-03 0.785E-04 -.588E-03
0.151E+02 -.722E+02 0.305E+02 -.129E+02 0.763E+02 -.336E+02 -.228E+01 -.404E+01 0.317E+01 -.145E-03 0.740E-03 -.794E-04
0.816E+02 -.410E+01 0.268E+02 -.861E+02 0.270E+01 -.291E+02 0.450E+01 0.138E+01 0.229E+01 -.469E-03 0.350E-03 0.525E-03
0.443E+02 -.481E+02 -.605E+02 -.456E+02 0.502E+02 0.652E+02 0.133E+01 -.206E+01 -.466E+01 -.604E-03 0.683E-04 0.357E-03
0.327E+02 0.210E+01 -.827E+02 -.335E+02 -.545E+00 0.877E+02 0.753E+00 -.156E+01 -.495E+01 -.758E-03 0.115E-03 0.470E-03
-.844E+01 0.765E+02 -.265E+02 0.121E+02 -.807E+02 0.265E+02 -.370E+01 0.425E+01 -.359E-01 -.296E-03 -.599E-03 0.420E-03
0.757E+02 0.460E+02 0.109E+00 -.803E+02 -.479E+02 -.173E+01 0.462E+01 0.193E+01 0.160E+01 -.510E-03 0.771E-04 0.662E-03
0.325E+03 0.184E+03 0.291E+03 -.324E+03 -.198E+03 -.323E+03 -.845E+00 0.136E+02 0.317E+02 -.410E-03 0.235E-02 0.188E-02
-----------------------------------------------------------------------------------------------
0.187E+02 -.212E+02 -.254E+02 0.171E-12 -.398E-12 0.568E-13 -.187E+02 0.212E+02 0.255E+02 0.207E-01 0.164E-01 -.380E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11973 7.25634 7.15825 0.018716 -0.006167 -0.007296
8.44638 9.12447 6.35097 0.009073 0.001440 -0.015514
8.54977 7.18948 9.17242 0.016189 0.010064 -0.015845
9.46144 5.83819 6.43110 0.012439 -0.013740 -0.016718
4.87296 7.22953 8.38769 -0.013164 0.007410 0.029833
9.69064 9.83847 6.53955 -0.000064 -0.000051 -0.005984
7.65192 9.57986 5.22882 -0.000803 -0.005707 -0.011462
9.97943 7.23342 9.46271 0.015691 -0.010841 0.001492
7.77043 7.93845 10.14601 -0.009606 -0.002646 -0.019865
9.45377 5.75416 4.97598 0.021140 -0.008605 -0.018142
9.27438 4.52938 7.04887 0.015693 -0.016896 -0.017629
3.98833 8.33760 8.27383 -0.032865 0.002442 0.014343
4.41398 6.17511 9.22724 -0.028827 0.000334 0.008129
9.50759 10.92985 6.58543 -0.003758 -0.005740 0.013303
10.18012 9.54253 7.47887 -0.000088 -0.014087 -0.006138
10.41360 9.66681 5.71336 0.000134 0.014264 -0.002457
7.42381 10.65889 5.33143 -0.009078 -0.005434 -0.000749
6.70511 9.02326 5.18143 0.009989 -0.008829 -0.020505
8.17318 9.44849 4.25682 0.006986 0.016806 -0.009251
5.72867 6.79833 7.03576 0.027636 0.050512 0.054371
2.85472 5.73608 5.60632 -0.029134 0.021227 0.043101
10.55090 6.73004 8.66766 0.017042 0.000579 0.031264
10.37234 8.26713 9.57089 0.013466 0.001598 0.019760
10.18640 6.70725 10.41389 -0.011336 -0.002060 0.018171
7.93875 7.50941 11.15288 -0.006659 0.000502 -0.023792
6.69642 7.86850 9.91611 0.011323 -0.001727 -0.031391
8.04301 9.01400 10.20333 -0.003102 0.006887 -0.018470
9.56337 6.75618 4.53314 0.030780 -0.010666 -0.007092
10.29977 5.13264 4.63079 0.025808 -0.009889 -0.004625
8.52153 5.30268 4.57727 0.028527 -0.003967 -0.026818
8.34919 4.01953 6.70692 0.021175 -0.017233 -0.007062
9.22823 4.62420 8.14395 0.018347 -0.010024 -0.009988
10.12641 3.87125 6.79637 0.016009 -0.002337 -0.012089
4.43875 9.12867 7.65668 -0.026557 0.003571 0.012378
3.02531 8.03721 7.79617 -0.008039 -0.016775 0.001129
3.70977 8.76264 9.26370 -0.039298 -0.008256 0.001092
4.25128 6.51775 10.27381 -0.051913 -0.003682 0.003066
5.13845 5.34790 9.23646 -0.025670 0.008610 0.015715
3.42912 5.77659 8.88967 -0.010219 0.007847 -0.016784
6.44671 6.62943 6.33260 -0.025982 0.031266 0.058518
-----------------------------------------------------------------------------------
total drift: 0.011856 -0.019074 0.016687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5527223504 eV
energy without entropy= -204.4412945023 energy(sigma->0) = -204.51557973
d Force = 0.9288862E-02[ 0.911E-02, 0.947E-02] d Energy = 0.9355110E-02-0.662E-04
d Force = 0.6532027E+01[ 0.658E+01, 0.649E+01] d Ewald = 0.6532021E+01 0.542E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.198E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.4430
eigenvalue spectrum of G is 49.6454 49.6454 44.7552 44.7552 19.3092 19.3092 4.3525 4.3525 2.0036 2.0036
1.3971 1.3971 1.2663 1.2663 1.1868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4341337E-02 (-0.6893953E+00)
number of electron 98.0000051 magnetization
augmentation part 10.3294896 magnetization
free energy = -0.204557055420E+03 energy without entropy= -0.204442334468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6335554E-01 (-0.4004819E-01)
number of electron 98.0000050 magnetization
augmentation part 10.2889185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0954
0.0954
free energy = -0.204620410963E+03 energy without entropy= -0.204579132028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6562595E-01 (-0.4573316E-01)
number of electron 98.0000051 magnetization
augmentation part 10.3445000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2302
0.3921 0.0683
free energy = -0.204554785013E+03 energy without entropy= -0.204456954616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1701236E-01 (-0.6642249E-02)
number of electron 98.0000051 magnetization
augmentation part 10.3149624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3963
1.0212 0.0654 0.1025
free energy = -0.204571797369E+03 energy without entropy= -0.204445124800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6515279E-02 (-0.2354071E-02)
number of electron 98.0000051 magnetization
augmentation part 10.3305651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
1.2943 0.5113 0.0649 0.1010
free energy = -0.204565282090E+03 energy without entropy= -0.204453426533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1682513E-02 (-0.7527935E-03)
number of electron 98.0000051 magnetization
augmentation part 10.3292691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.1074 0.9473 0.0649 0.1010 0.2691
free energy = -0.204566964603E+03 energy without entropy= -0.204459405127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2044956E-03 (-0.1874002E-03)
number of electron 98.0000051 magnetization
augmentation part 10.3283428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7701
2.2968 0.9414 0.9414 0.0649 0.1010 0.2749
free energy = -0.204566760108E+03 energy without entropy= -0.204457058574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1627229E-03 (-0.7620648E-04)
number of electron 98.0000051 magnetization
augmentation part 10.3280195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.3144 0.9910 0.9910 0.0649 0.1010 0.2799 0.3020
free energy = -0.204566922831E+03 energy without entropy= -0.204456664407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1347439E-04 (-0.3191442E-04)
number of electron 98.0000051 magnetization
augmentation part 10.3281432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.3368 1.1118 1.1118 0.7508 0.0649 0.1010 0.2748 0.2860
free energy = -0.204566909356E+03 energy without entropy= -0.204456326854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9984497E-05 (-0.2563132E-05)
number of electron 98.0000051 magnetization
augmentation part 10.3281432 magnetization
free energy = -0.204566919341E+03 energy without entropy= -0.204456499490E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8440 2 -72.9032 3 -72.7486 4 -72.7426 5 -72.9944
6 -58.8365 7 -58.6369 8 -58.6828 9 -58.5889 10 -58.5974
11 -58.5808 12 -58.8143 13 -58.7945 14 -41.4987 15 -41.7256
16 -41.4073 17 -41.3524 18 -41.3677 19 -41.2821 20 -41.9978
21 -39.6219 22 -41.5213 23 -41.3010 24 -41.3662 25 -41.3120
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31 -41.1825 32 -41.4296 33 -41.3624 34 -41.5296 35 -41.6825
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E-fermi : -4.4435 XC(G=0): -1.3755 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
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69 1.3347 0.00000
70 1.3778 0.00000
71 1.4526 0.00000
72 1.4596 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3204.86474 1672.16176 2218.12251 -238.81344 -201.59893 -342.03929
Hartree 4552.13583 3103.38983 3570.09755 -179.69373 -127.84290 -331.68643
E(xc) -385.98250 -386.21249 -385.80767 -0.18028 -0.20497 -0.08109
Local -8828.28928 -5863.65787 -6859.20694 414.49270 325.15632 671.44585
n-local -115.33514 -115.67849 -113.11935 0.23950 -0.54433 5.01772
augment 192.90822 194.38568 193.03790 -0.04346 -0.23655 -0.21276
Kinetic 1364.07461 1378.58400 1359.91086 3.66011 5.19510 -2.96260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5156570 -4.9197165 -4.8572785 -0.3386078 -0.0762494 -0.5186028
in kB -1.6689499 -2.3354839 -2.3058434 -0.1607436 -0.0361970 -0.2461907
external PRESSURE = -2.1034257 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
-----------------------------------------------------------------------------------------------
-.190E+02 -.239E+02 0.123E+02 0.192E+02 0.225E+02 -.137E+02 -.136E+00 0.148E+01 0.135E+01 0.848E-02 0.112E-01 -.308E-01
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0.151E+02 -.722E+02 0.306E+02 -.129E+02 0.762E+02 -.338E+02 -.227E+01 -.404E+01 0.317E+01 -.358E-03 0.104E-02 -.272E-04
0.814E+02 -.365E+01 0.269E+02 -.859E+02 0.220E+01 -.292E+02 0.448E+01 0.143E+01 0.229E+01 -.639E-03 0.534E-03 0.981E-03
0.444E+02 -.481E+02 -.604E+02 -.458E+02 0.502E+02 0.650E+02 0.135E+01 -.206E+01 -.465E+01 -.946E-03 -.149E-04 0.480E-03
0.330E+02 0.235E+01 -.826E+02 -.338E+02 -.820E+00 0.876E+02 0.791E+00 -.154E+01 -.495E+01 -.116E-02 0.158E-03 0.634E-03
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0.756E+02 0.459E+02 0.702E+00 -.802E+02 -.478E+02 -.237E+01 0.461E+01 0.191E+01 0.165E+01 -.665E-03 0.174E-03 0.106E-02
0.327E+03 0.183E+03 0.288E+03 -.326E+03 -.197E+03 -.320E+03 -.324E+00 0.137E+02 0.317E+02 -.223E-02 0.439E-02 0.582E-02
-----------------------------------------------------------------------------------------------
0.183E+02 -.211E+02 -.252E+02 -.568E-12 0.568E-13 0.568E-13 -.183E+02 0.210E+02 0.253E+02 0.281E-01 0.130E-01 -.548E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12712 7.25337 7.15253 0.020843 0.004662 -0.029001
8.45052 9.12203 6.34528 0.003769 -0.007055 -0.011088
8.55456 7.19112 9.16650 0.014270 0.009639 -0.011044
9.46661 5.83518 6.42490 0.010733 -0.013474 -0.015368
4.86887 7.23649 8.40193 -0.021468 0.012793 0.031182
9.69200 9.83902 6.53841 0.001257 0.001880 -0.007344
7.65452 9.57949 5.22523 0.005806 -0.000125 -0.008598
9.98204 7.23171 9.46545 0.013785 -0.006568 0.025397
7.76843 7.93837 10.13572 0.006258 0.001467 -0.011413
9.46409 5.75021 4.96972 0.020668 0.001371 -0.011142
9.28125 4.52685 7.04419 0.020786 -0.016983 -0.010567
3.97767 8.33845 8.28045 -0.013412 0.005400 0.014390
4.40338 6.17743 9.23178 -0.032488 0.008440 0.005435
9.50555 10.92951 6.58980 -0.003954 -0.002654 0.013028
10.18122 9.53975 7.47677 0.003347 -0.013553 -0.004628
10.41613 9.67379 5.71207 0.003288 0.014672 -0.003378
7.42176 10.65711 5.33300 -0.009473 -0.006551 -0.000389
6.71007 9.01949 5.17473 0.005236 -0.012185 -0.018515
8.17707 9.45562 4.25305 0.007351 0.014785 -0.012126
5.73116 6.80843 7.05868 0.012009 0.052835 0.058715
2.85123 5.74505 5.62446 -0.033910 0.022153 0.046078
10.55739 6.72768 8.67433 0.023086 -0.006006 0.018376
10.37629 8.26470 9.57658 0.012897 0.000112 0.017426
10.18256 6.70509 10.41832 -0.014294 0.003123 0.007123
7.93281 7.51117 11.14404 -0.005485 -0.000800 -0.024479
6.69597 7.86538 9.90006 0.002873 -0.001640 -0.033133
8.03777 9.01488 10.19305 -0.003742 0.003796 -0.017229
9.57960 6.75182 4.52728 0.027275 -0.012321 -0.007387
10.30961 5.12599 4.62882 0.028823 -0.012543 -0.006538
8.53259 5.30176 4.56642 0.022852 -0.008073 -0.026452
8.35598 4.01532 6.70555 0.017286 -0.017734 -0.009822
9.23790 4.62307 8.13940 0.015442 -0.011508 -0.014057
10.13356 3.86953 6.79075 0.016366 -0.003847 -0.011975
4.42467 9.13088 7.66243 -0.026028 -0.001003 0.014836
3.01786 8.02930 7.80221 -0.014740 -0.018733 -0.007489
3.69437 8.76443 9.26840 -0.045807 -0.003883 0.004058
4.23280 6.51490 10.27864 -0.053347 -0.005642 0.007609
5.12702 5.35019 9.24213 -0.015281 -0.002125 0.018070
3.42066 5.78239 8.88423 -0.014228 0.001691 -0.020357
6.44100 6.63478 6.34783 -0.008647 0.026184 0.051795
-----------------------------------------------------------------------------------
total drift: 0.015989 -0.016908 0.010534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5669193407 eV
energy without entropy= -204.4564994901 energy(sigma->0) = -204.53011272
d Force = 0.1416123E-01[ 0.140E-01, 0.143E-01] d Energy = 0.1419699E-01-0.358E-04
d Force = 0.9883286E+01[ 0.999E+01, 0.978E+01] d Ewald = 0.9883249E+01 0.367E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.193E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.2969
eigenvalue spectrum of G is 56.8209 56.8209 43.2498 43.2498 20.2885 20.2885 4.0069 4.0069 2.0797 2.0797
1.4863 1.4863 1.2288 1.2288 1.1312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2557724E-02 (-0.4016607E-01)
number of electron 98.0000038 magnetization
augmentation part 10.3296415 magnetization
free energy = -0.204569467080E+03 energy without entropy= -0.204458430375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3235426E-02 (-0.3172964E-02)
number of electron 98.0000037 magnetization
augmentation part 10.3185177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0944
0.0944
free energy = -0.204572702506E+03 energy without entropy= -0.204469622848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3837642E-02 (-0.3198627E-02)
number of electron 98.0000038 magnetization
augmentation part 10.3322662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3060
0.5472 0.0649
free energy = -0.204568864863E+03 energy without entropy= -0.204460514637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1736239E-02 (-0.3726989E-03)
number of electron 98.0000038 magnetization
augmentation part 10.3253722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3484
0.8730 0.1084 0.0638
free energy = -0.204570601102E+03 energy without entropy= -0.204454410721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6442807E-03 (-0.1382360E-03)
number of electron 98.0000038 magnetization
augmentation part 10.3296743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
1.0591 0.3793 0.0632 0.1023
free energy = -0.204569956822E+03 energy without entropy= -0.204459919766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2055606E-03 (-0.3240994E-04)
number of electron 98.0000038 magnetization
augmentation part 10.3291384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
2.0745 0.9404 0.2612 0.0632 0.1017
free energy = -0.204570162382E+03 energy without entropy= -0.204460125968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4010992E-04 (-0.1478162E-04)
number of electron 98.0000038 magnetization
augmentation part 10.3290070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
2.2769 0.9397 0.5165 0.2618 0.0632 0.1016
free energy = -0.204570202492E+03 energy without entropy= -0.204459941839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7519536E-05 (-0.1429748E-04)
number of electron 98.0000038 magnetization
augmentation part 10.3288764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
2.3738 0.9242 0.9242 0.0632 0.1016 0.2590 0.2829
free energy = -0.204570210012E+03 energy without entropy= -0.204460220537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.3990817E-06 (-0.2817446E-05)
number of electron 98.0000038 magnetization
augmentation part 10.3288764 magnetization
free energy = -0.204570209613E+03 energy without entropy= -0.204460013556E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8414 2 -72.9010 3 -72.7487 4 -72.7417 5 -72.9948
6 -58.8342 7 -58.6340 8 -58.6820 9 -58.5881 10 -58.5980
11 -58.5808 12 -58.8143 13 -58.7951 14 -41.4988 15 -41.7211
16 -41.4072 17 -41.3518 18 -41.3622 19 -41.2806 20 -41.9945
21 -39.6199 22 -41.5187 23 -41.2988 24 -41.3682 25 -41.3147
26 -41.3718 27 -41.1944 28 -41.4974 29 -41.3538 30 -41.1586
31 -41.1826 32 -41.4291 33 -41.3650 34 -41.5345 35 -41.6811
36 -41.7524 37 -41.7592 38 -41.4918 39 -41.6678 40 -78.8921
E-fermi : -4.4422 XC(G=0): -1.3716 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7025 2.00000
2 -25.4851 2.00000
3 -25.4373 2.00000
4 -25.3090 2.00000
5 -25.2105 2.00000
6 -22.5153 2.00000
7 -21.9973 2.00000
8 -21.7486 2.00000
9 -21.6410 2.00000
10 -21.4901 2.00000
11 -17.2324 2.00000
12 -17.1390 2.00000
13 -17.0061 2.00000
14 -16.9188 2.00000
15 -14.8971 2.00000
16 -14.4297 2.00000
17 -14.3840 2.00000
18 -14.3537 2.00000
19 -12.3492 2.00000
20 -11.2377 2.00000
21 -11.1395 2.00000
22 -10.9372 2.00000
23 -10.7664 2.00000
24 -10.7303 2.00000
25 -10.6512 2.00000
26 -10.5884 2.00000
27 -10.4872 2.00000
28 -10.4196 2.00000
29 -10.3910 2.00000
30 -10.2458 2.00000
31 -9.7769 2.00000
32 -9.1323 2.00000
33 -9.0571 2.00000
34 -9.0129 2.00000
35 -8.9755 2.00000
36 -8.8685 2.00000
37 -8.6460 2.00000
38 -8.5733 2.00000
39 -8.4539 2.00000
40 -8.3611 2.00000
41 -7.5181 2.00000
42 -7.2556 2.00000
43 -7.0869 2.00000
44 -5.9515 2.00000
45 -5.6889 2.00000
46 -4.8609 2.01168
47 -4.6084 1.99506
48 -4.5453 1.75706
49 -4.4812 1.32266
50 -4.4320 0.91353
51 -1.2864 -0.00000
52 -0.4129 -0.00000
53 0.0016 -0.00000
54 0.1084 -0.00000
55 0.1494 -0.00000
56 0.2986 -0.00000
57 0.3579 -0.00000
58 0.5848 -0.00000
59 0.6912 -0.00000
60 0.7222 -0.00000
61 0.8229 -0.00000
62 0.9469 0.00000
63 0.9564 0.00000
64 0.9801 0.00000
65 1.0369 0.00000
66 1.0801 0.00000
67 1.2112 0.00000
68 1.2545 0.00000
69 1.3368 0.00000
70 1.3805 0.00000
71 1.4552 0.00000
72 1.4627 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3206.07434 1671.06060 2215.91105 -240.17524 -203.16274 -342.85117
Hartree 4553.24751 3102.13833 3568.12515 -180.70683 -128.92471 -332.29624
E(xc) -385.99417 -386.22474 -385.82117 -0.18153 -0.20681 -0.08180
Local -8830.68397 -5861.25465 -6854.96688 416.85826 327.74853 672.84889
n-local -115.33118 -115.69201 -113.19401 0.22251 -0.55896 5.01726
augment 192.91053 194.38711 193.04941 -0.04236 -0.23267 -0.20903
Kinetic 1364.20271 1378.61930 1359.96097 3.71310 5.23669 -2.97560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4663632 -4.8581887 -4.8276097 -0.3120963 -0.1006637 -0.5477060
in kB -1.6455492 -2.3062755 -2.2917591 -0.1481581 -0.0477870 -0.2600066
external PRESSURE = -2.0811946 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.182E+02 -.209E+02 -.253E+02 -.568E-13 -.853E-13 -.568E-13 -.182E+02 0.209E+02 0.253E+02 0.131E-01 -.103E-01 -.677E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12888 7.25317 7.15107 0.023163 0.004968 -0.019905
8.45070 9.12172 6.34428 0.004446 -0.004434 -0.011398
8.55655 7.19231 9.16541 0.019785 0.010977 -0.009706
9.46680 5.83399 6.42370 0.011133 -0.011732 -0.014324
4.86663 7.23697 8.40378 -0.005184 0.025337 0.022545
9.69183 9.83893 6.53789 0.005327 -0.007324 0.007052
7.65472 9.57933 5.22436 -0.002359 -0.009838 -0.010873
9.98342 7.23179 9.46732 0.014632 -0.004474 0.006678
7.76931 7.93853 10.13438 -0.011757 0.006145 -0.031116
9.46568 5.74968 4.96855 0.021117 -0.014187 -0.009851
9.28246 4.52552 7.04304 0.016229 -0.008932 -0.005379
3.97576 8.33866 8.28107 -0.031039 -0.014819 0.019337
4.40103 6.17767 9.23201 -0.017957 0.000792 0.021871
9.50521 10.92906 6.59095 -0.004931 0.004380 0.012592
10.18122 9.53832 7.47611 0.000043 -0.009564 -0.012391
10.41593 9.67472 5.71164 0.007409 0.015063 -0.008812
7.42063 10.65637 5.33267 -0.009845 -0.000176 0.001602
6.71061 9.01832 5.17301 0.011706 -0.008798 -0.016945
8.17764 9.45673 4.25232 0.008883 0.014380 -0.013955
5.73157 6.81226 7.06380 0.001384 0.054460 0.067622
2.84860 5.74732 5.62909 -0.035274 0.022536 0.047047
10.56017 6.72745 8.67717 0.019768 -0.004039 0.021732
10.37805 8.26465 9.57897 0.012478 -0.001597 0.018028
10.18172 6.70524 10.42029 -0.013069 -0.001239 0.015640
7.93254 7.51107 11.14227 -0.002328 -0.005091 -0.011758
6.69679 7.86525 9.89732 0.012151 -0.001007 -0.030358
8.03780 9.01524 10.19197 -0.002539 0.003651 -0.015326
9.58185 6.75116 4.52686 0.028332 -0.002495 -0.012127
10.31172 5.12548 4.62845 0.025527 -0.009842 -0.006408
8.53471 5.30129 4.56358 0.025286 -0.006735 -0.023934
8.35756 4.01304 6.70484 0.016815 -0.017322 -0.010842
9.23925 4.62192 8.13834 0.015513 -0.011771 -0.016452
10.13519 3.86922 6.78962 0.022524 -0.009149 -0.013748
4.42259 9.13072 7.66350 -0.016930 0.012277 0.007198
3.01678 8.02830 7.80124 -0.012441 -0.015993 -0.005585
3.69056 8.76392 9.26859 -0.048292 0.000072 0.006585
4.22836 6.51459 10.27886 -0.054392 -0.008729 0.004748
5.12546 5.35083 9.24308 -0.019519 0.002128 0.019561
3.41981 5.78220 8.88243 -0.030770 -0.005449 -0.024639
6.43961 6.63877 6.35130 -0.005027 0.017571 0.035996
-----------------------------------------------------------------------------------
total drift: 0.015495 -0.017164 0.007793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5702096127 eV
energy without entropy= -204.4600135562 energy(sigma->0) = -204.53347759
d Force = 0.3270619E-02[ 0.320E-02, 0.334E-02] d Energy = 0.3290272E-02-0.197E-04
d Force = 0.2103021E+01[ 0.211E+01, 0.210E+01] d Ewald = 0.2103017E+01 0.400E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.197E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.7038
eigenvalue spectrum of G is 52.2712 52.2712 36.9279 36.9279 20.8887 20.8887 3.1571 3.1571 1.8966 1.8966
0.3101 1.3248 1.3248 1.1568 1.1568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4581292E-02 (-0.3768326E+00)
number of electron 98.0000011 magnetization
augmentation part 10.3294755 magnetization
free energy = -0.204574791304E+03 energy without entropy= -0.204462397616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3175830E-01 (-0.2351323E-01)
number of electron 98.0000011 magnetization
augmentation part 10.3011195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0950
0.0950
free energy = -0.204606549608E+03 energy without entropy= -0.204539907696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3417632E-01 (-0.2649110E-01)
number of electron 98.0000010 magnetization
augmentation part 10.3410346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2246
0.3822 0.0670
free energy = -0.204572373283E+03 energy without entropy= -0.204471655813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1012035E-01 (-0.3541321E-02)
number of electron 98.0000011 magnetization
augmentation part 10.3191672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4012
1.0368 0.0643 0.1025
free energy = -0.204582493636E+03 energy without entropy= -0.204460341930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3369876E-02 (-0.1052977E-02)
number of electron 98.0000010 magnetization
augmentation part 10.3306115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
1.3053 0.5280 0.1013 0.0638
free energy = -0.204579123761E+03 energy without entropy= -0.204468837383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.9743057E-03 (-0.3768968E-03)
number of electron 98.0000010 magnetization
augmentation part 10.3295273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.0881 0.9548 0.0639 0.1014 0.2623
free energy = -0.204580098066E+03 energy without entropy= -0.204472766158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1275945E-03 (-0.1145770E-03)
number of electron 98.0000010 magnetization
augmentation part 10.3287773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
2.2868 0.9536 0.9536 0.0639 0.1013 0.2666
free energy = -0.204579970472E+03 energy without entropy= -0.204471290321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1202559E-03 (-0.4107489E-04)
number of electron 98.0000011 magnetization
augmentation part 10.3286382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.3070 1.0025 1.0025 0.0639 0.1013 0.2685 0.3144
free energy = -0.204580090728E+03 energy without entropy= -0.204471089544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6089310E-05 (-0.1656246E-04)
number of electron 98.0000011 magnetization
augmentation part 10.3287313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
2.3373 1.1513 1.1513 0.7809 0.0639 0.1013 0.2667 0.2916
free energy = -0.204580084639E+03 energy without entropy= -0.204470813861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6335888E-05 (-0.1366233E-05)
number of electron 98.0000011 magnetization
augmentation part 10.3287313 magnetization
free energy = -0.204580090974E+03 energy without entropy= -0.204470931383E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8392 2 -72.9001 3 -72.7490 4 -72.7431 5 -72.9952
6 -58.8350 7 -58.6358 8 -58.6846 9 -58.5845 10 -58.6022
11 -58.5823 12 -58.8141 13 -58.7943 14 -41.4962 15 -41.7230
16 -41.4051 17 -41.3488 18 -41.3653 19 -41.2790 20 -41.9814
21 -39.6199 22 -41.5216 23 -41.3024 24 -41.3700 25 -41.3126
26 -41.3636 27 -41.1942 28 -41.4973 29 -41.3556 30 -41.1622
31 -41.1823 32 -41.4311 33 -41.3647 34 -41.5292 35 -41.6757
36 -41.7522 37 -41.7588 38 -41.4914 39 -41.6581 40 -78.8889
E-fermi : -4.4417 XC(G=0): -1.3729 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6996 2.00000
2 -25.4827 2.00000
3 -25.4378 2.00000
4 -25.3054 2.00000
5 -25.2094 2.00000
6 -22.5103 2.00000
7 -21.9973 2.00000
8 -21.7453 2.00000
9 -21.6406 2.00000
10 -21.4914 2.00000
11 -17.2250 2.00000
12 -17.1397 2.00000
13 -17.0077 2.00000
14 -16.9208 2.00000
15 -14.8977 2.00000
16 -14.4292 2.00000
17 -14.3823 2.00000
18 -14.3548 2.00000
19 -12.3487 2.00000
20 -11.2382 2.00000
21 -11.1398 2.00000
22 -10.9368 2.00000
23 -10.7666 2.00000
24 -10.7247 2.00000
25 -10.6515 2.00000
26 -10.5877 2.00000
27 -10.4882 2.00000
28 -10.4202 2.00000
29 -10.3925 2.00000
30 -10.2473 2.00000
31 -9.7756 2.00000
32 -9.1264 2.00000
33 -9.0554 2.00000
34 -9.0121 2.00000
35 -8.9756 2.00000
36 -8.8691 2.00000
37 -8.6404 2.00000
38 -8.5753 2.00000
39 -8.4564 2.00000
40 -8.3636 2.00000
41 -7.5185 2.00000
42 -7.2579 2.00000
43 -7.0823 2.00000
44 -5.9480 2.00000
45 -5.6939 2.00000
46 -4.8623 2.01131
47 -4.6073 1.99374
48 -4.5454 1.76005
49 -4.4833 1.34360
50 -4.4288 0.89129
51 -1.2771 -0.00000
52 -0.4132 -0.00000
53 0.0030 -0.00000
54 0.1084 -0.00000
55 0.1485 -0.00000
56 0.2977 -0.00000
57 0.3569 -0.00000
58 0.5860 -0.00000
59 0.6903 -0.00000
60 0.7209 -0.00000
61 0.8256 -0.00000
62 0.9461 0.00000
63 0.9560 0.00000
64 0.9789 0.00000
65 1.0355 0.00000
66 1.0799 0.00000
67 1.2112 0.00000
68 1.2528 0.00000
69 1.3363 0.00000
70 1.3811 0.00000
71 1.4547 0.00000
72 1.4603 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
-24.934 0.025 -0.002 0.012 -0.002 7.513 -0.012 0.001
0.025 -24.916 0.001 0.009 -0.002 -0.012 7.504 -0.001
-0.002 0.001 -24.922 0.025 0.014 0.001 -0.001 7.507
0.012 0.009 0.025 -24.946 0.038 -0.006 -0.004 -0.012
-0.002 -0.002 0.014 0.038 -24.932 0.001 0.001 -0.007
7.513 -0.012 0.001 -0.006 0.001 2.442 0.005 -0.001
-0.012 7.504 -0.001 -0.004 0.001 0.005 2.446 0.001
0.001 -0.001 7.507 -0.012 -0.007 -0.001 0.001 2.445
-0.006 -0.004 -0.012 7.519 -0.018 0.002 0.001 0.004
0.001 0.001 -0.007 -0.018 7.512 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.002 0.002 0.000
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0.001 0.004 -0.003 0.000 -0.006 -0.001 0.003 -0.000
0.000 0.005 0.008 0.000 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 -0.004 -0.133 -0.043
-0.000 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.137 -0.008 -0.004 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.001 0.001 0.001 0.021 0.155 0.037 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.006 -0.002 0.044 -0.123 0.002
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.087 0.008 -0.095 0.053
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.025 0.006 0.032 0.003 0.005 0.001 0.192 -0.014 -0.352 -0.060
-0.004 0.016 -0.001 0.001 0.006 -0.025 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.006 -0.029 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.124 0.029 0.005 0.014 -0.000 0.014 0.479 0.087 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.013 0.029 0.080 0.042 0.040 0.007 -0.006 0.112 -0.326 0.010
0.003 0.006 0.001 0.006 0.018 0.003 0.035 0.005 0.042 0.113 -0.003 -0.000 -0.297 0.033 -0.278 0.101
0.000 0.002 0.001 0.002 0.000 0.005 0.009 0.014 0.040 -0.003 1.689 0.102 -0.034 -0.049 0.022 0.015
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.005 -0.015 -0.005 0.004
0.075 -0.137 0.021 -0.002 -0.087 0.192 -0.341 0.014 -0.006 -0.297 -0.034 -0.005 3.981 -0.009 0.090 -1.262
-0.004 -0.008 0.155 0.044 0.008 -0.014 0.006 0.479 0.112 0.033 -0.049 -0.015 -0.009 4.038 0.543 0.010
-0.133 -0.004 0.037 -0.123 -0.095 -0.352 -0.029 0.087 -0.326 -0.278 0.022 -0.005 0.090 0.543 3.844 -0.042
-0.043 0.084 -0.012 0.002 0.053 -0.060 0.111 -0.002 0.010 0.101 0.015 0.004 -1.262 0.010 -0.042 0.424
0.002 0.007 -0.092 -0.025 -0.004 0.009 0.007 -0.152 -0.027 -0.006 0.031 0.007 0.010 -1.290 -0.229 -0.001
0.082 0.003 -0.022 0.077 0.057 0.113 0.012 -0.026 0.103 0.088 -0.004 0.003 -0.043 -0.229 -1.237 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3210.98009 1667.28257 2207.28413 -243.66299 -203.84002 -348.93821
Hartree 4557.30371 3098.04726 3560.72151 -183.47845 -129.38112 -337.61032
E(xc) -385.97783 -386.21384 -385.81685 -0.18273 -0.20710 -0.08166
Local -8839.80284 -5853.31228 -6838.92155 422.99787 328.96147 684.24410
n-local -115.26113 -115.65943 -113.19869 0.18543 -0.57547 4.91123
augment 192.92016 194.38229 193.05349 -0.03111 -0.23575 -0.19462
Kinetic 1364.20635 1378.46179 1359.88933 3.86558 5.17347 -2.83581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5236307 -4.9037767 -4.8807633 -0.3064101 -0.1045276 -0.5052907
in kB -1.6727352 -2.3279170 -2.3169921 -0.1454588 -0.0496213 -0.2398712
external PRESSURE = -2.1058814 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
-----------------------------------------------------------------------------------------------
-.213E+02 -.214E+02 0.163E+02 0.213E+02 0.199E+02 -.177E+02 -.620E-01 0.147E+01 0.132E+01 0.634E-02 0.853E-02 -.231E-01
-.250E+02 -.230E+03 0.711E+02 0.188E+02 0.225E+03 -.612E+02 0.622E+01 0.487E+01 -.992E+01 0.263E-02 0.143E-02 -.495E-02
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0.940E+02 -.168E+01 -.297E+02 -.698E+02 0.120E+01 0.179E+02 -.242E+02 0.491E+00 0.118E+02 -.139E-02 0.320E-02 0.474E-02
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0.188E+03 -.157E+03 -.720E+01 -.190E+03 0.159E+03 0.653E+01 0.149E+01 -.232E+01 0.682E+00 -.379E-02 0.715E-03 0.351E-02
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0.284E+02 -.900E+02 0.227E+02 -.296E+02 0.953E+02 -.222E+02 0.120E+01 -.523E+01 -.519E+00 0.728E-03 -.443E-03 -.750E-04
0.727E+02 -.941E+01 0.491E+02 -.776E+02 0.649E+01 -.495E+02 0.488E+01 0.290E+01 0.322E+00 0.873E-03 0.907E-04 -.389E-03
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0.235E+02 0.133E+02 0.190E+02 -.235E+02 -.133E+02 -.190E+02 -.289E-01 0.134E-01 0.338E-01 0.298E-04 -.483E-03 -.115E-02
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-.327E+02 -.365E+02 0.766E+02 0.333E+02 0.415E+02 -.789E+02 -.637E+00 -.500E+01 0.230E+01 0.399E-03 -.415E-03 -.198E-03
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0.391E+02 0.491E+02 0.720E+02 -.436E+02 -.513E+02 -.740E+02 0.454E+01 0.215E+01 0.200E+01 0.526E-03 -.224E-03 -.522E-03
0.436E+02 0.828E+02 0.164E+02 -.481E+02 -.853E+02 -.180E+02 0.449E+01 0.249E+01 0.160E+01 0.628E-03 -.392E-03 -.101E-02
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-.621E+02 0.768E+02 0.887E+01 0.663E+02 -.800E+02 -.101E+02 -.418E+01 0.324E+01 0.121E+01 0.261E-03 0.286E-03 -.705E-03
0.151E+02 -.721E+02 0.307E+02 -.129E+02 0.762E+02 -.339E+02 -.225E+01 -.405E+01 0.318E+01 -.134E-03 0.731E-03 -.477E-04
0.812E+02 -.325E+01 0.271E+02 -.857E+02 0.178E+01 -.294E+02 0.446E+01 0.146E+01 0.229E+01 -.373E-03 0.426E-03 0.654E-03
0.445E+02 -.481E+02 -.602E+02 -.460E+02 0.502E+02 0.649E+02 0.137E+01 -.206E+01 -.464E+01 -.569E-03 0.147E-04 0.346E-03
0.332E+02 0.259E+01 -.825E+02 -.341E+02 -.109E+01 0.874E+02 0.826E+00 -.152E+01 -.495E+01 -.755E-03 0.183E-03 0.458E-03
-.861E+01 0.764E+02 -.264E+02 0.123E+02 -.806E+02 0.265E+02 -.370E+01 0.425E+01 -.472E-01 -.321E-03 -.546E-03 0.451E-03
0.754E+02 0.459E+02 0.127E+01 -.800E+02 -.478E+02 -.299E+01 0.459E+01 0.190E+01 0.169E+01 -.450E-03 0.160E-03 0.765E-03
0.328E+03 0.182E+03 0.285E+03 -.328E+03 -.196E+03 -.316E+03 0.177E+00 0.137E+02 0.316E+02 -.464E-03 0.152E-02 0.314E-02
-----------------------------------------------------------------------------------------------
0.179E+02 -.209E+02 -.250E+02 -.114E-12 -.256E-12 0.171E-12 -.180E+02 0.209E+02 0.251E+02 0.243E-01 0.130E-01 -.425E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13446 7.25122 7.14655 -0.004869 0.009364 -0.026317
8.45421 9.11987 6.34015 0.003384 -0.006792 -0.013094
8.55912 7.19295 9.16104 0.022858 0.010297 -0.005246
9.47166 5.83210 6.41926 0.008214 -0.008574 -0.013074
4.86434 7.24276 8.41483 -0.018812 0.011728 0.033439
9.69323 9.83952 6.53721 0.007900 0.002947 -0.001229
7.65690 9.57915 5.22191 0.005535 0.001342 -0.013195
9.98470 7.23025 9.46862 0.010051 -0.004414 0.008169
7.76714 7.93845 10.12664 -0.001994 0.006117 -0.023229
9.47366 5.74673 4.96411 0.018462 -0.006683 -0.009463
9.28780 4.52412 7.03982 0.016899 -0.014693 -0.009830
3.96811 8.33926 8.28635 -0.023175 0.000808 0.017758
4.39335 6.17949 9.23574 -0.026276 0.004629 0.009661
9.50373 10.92923 6.59409 -0.003244 -0.002556 0.011966
10.18247 9.53695 7.47474 0.003581 -0.011042 -0.008974
10.41862 9.68030 5.71085 0.004202 0.015421 -0.004301
7.41955 10.65539 5.33419 -0.007970 -0.008240 0.000985
6.71444 9.01589 5.16847 0.008148 -0.011898 -0.016206
8.18061 9.46217 4.24935 0.005797 0.013122 -0.008202
5.73351 6.81904 7.08046 0.008912 0.050702 0.055447
2.84681 5.75391 5.64251 -0.038347 0.023299 0.049742
10.56360 6.72541 8.68044 0.021821 -0.004639 0.020983
10.38000 8.26260 9.58177 0.015096 -0.000366 0.018722
10.17880 6.70330 10.42228 -0.012135 -0.000447 0.014957
7.92770 7.51244 11.13580 -0.001901 -0.002820 -0.017314
6.69561 7.86287 9.88545 0.010469 -0.000786 -0.029968
8.03329 9.01583 10.18384 -0.001913 0.001837 -0.014025
9.59409 6.74779 4.52207 0.025887 -0.008764 -0.009378
10.31900 5.12005 4.62685 0.025766 -0.009452 -0.006773
8.54271 5.30046 4.55657 0.026979 -0.007055 -0.022690
8.36240 4.01118 6.70373 0.018059 -0.017377 -0.011058
9.24646 4.62147 8.13503 0.014565 -0.012291 -0.014345
10.14035 3.86778 6.78556 0.020482 -0.008112 -0.011949
4.41198 9.13269 7.66777 -0.019701 0.001988 0.013643
3.01108 8.02215 7.80641 -0.007501 -0.016319 -0.008418
3.67920 8.76595 9.27264 -0.048088 -0.004018 -0.003590
4.21489 6.51215 10.28322 -0.052901 -0.011301 -0.002848
5.11691 5.35202 9.24759 -0.016239 0.002429 0.019257
3.41291 5.78682 8.87851 -0.012108 -0.000914 -0.021892
6.43631 6.63997 6.36269 -0.005893 0.023520 0.051878
-----------------------------------------------------------------------------------
total drift: -0.008360 -0.011149 0.003186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5800909744 eV
energy without entropy= -204.4709313834 energy(sigma->0) = -204.54370444
d Force = 0.9855587E-02[ 0.961E-02, 0.101E-01] d Energy = 0.9881362E-02-0.258E-04
d Force = 0.7499193E+01[ 0.756E+01, 0.744E+01] d Ewald = 0.7499207E+01-0.149E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.184E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.1747
eigenvalue spectrum of G is 48.5998 48.5998 29.2389 29.2389 19.2561 19.2561 4.1608 4.1608 2.0590 2.0590
1.4264 1.4264 1.1709 1.1709 0.7971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2595127E-02 (-0.3246682E-01)
number of electron 98.0000002 magnetization
augmentation part 10.3294885 magnetization
free energy = -0.204582679766E+03 energy without entropy= -0.204472608414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3870125E-02 (-0.3460603E-02)
number of electron 98.0000003 magnetization
augmentation part 10.3193963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0911
0.0911
free energy = -0.204586549891E+03 energy without entropy= -0.204488966464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5187593E-02 (-0.3816736E-02)
number of electron 98.0000002 magnetization
augmentation part 10.3331255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1916
0.3168 0.0664
free energy = -0.204581362298E+03 energy without entropy= -0.204475187550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1909650E-02 (-0.3590822E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3261446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
0.9207 0.1033 0.0640
free energy = -0.204583271949E+03 energy without entropy= -0.204470396491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1637064E-03 (-0.8014697E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3296203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4290
1.1495 0.4000 0.0634 0.1030
free energy = -0.204583108242E+03 energy without entropy= -0.204473817871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5262027E-04 (-0.2956245E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3293390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.0601 0.9109 0.0635 0.1028 0.2581
free energy = -0.204583160863E+03 energy without entropy= -0.204474551802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2451972E-04 (-0.1223148E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3291136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
2.2425 0.9166 0.5882 0.0635 0.1028 0.2593
free energy = -0.204583185382E+03 energy without entropy= -0.204474327259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9272084E-05 (-0.1125917E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3289986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.3337 0.9352 0.9352 0.0635 0.1028 0.2574 0.2821
free energy = -0.204583194654E+03 energy without entropy= -0.204474539892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1445637E-05 (-0.2771674E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3289986 magnetization
free energy = -0.204583193209E+03 energy without entropy= -0.204474348765E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8376 2 -72.8994 3 -72.7494 4 -72.7423 5 -72.9950
6 -58.8337 7 -58.6346 8 -58.6843 9 -58.5834 10 -58.6024
11 -58.5823 12 -58.8136 13 -58.7938 14 -41.4961 15 -41.7230
16 -41.4046 17 -41.3491 18 -41.3643 19 -41.2797 20 -41.9784
21 -39.6187 22 -41.5214 23 -41.3021 24 -41.3672 25 -41.3095
26 -41.3627 27 -41.1946 28 -41.4982 29 -41.3556 30 -41.1639
31 -41.1826 32 -41.4318 33 -41.3638 34 -41.5292 35 -41.6745
36 -41.7540 37 -41.7607 38 -41.4898 39 -41.6583 40 -78.8886
E-fermi : -4.4408 XC(G=0): -1.3701 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7000 2.00000
2 -25.4810 2.00000
3 -25.4368 2.00000
4 -25.3035 2.00000
5 -25.2081 2.00000
6 -22.5102 2.00000
7 -21.9991 2.00000
8 -21.7442 2.00000
9 -21.6395 2.00000
10 -21.4915 2.00000
11 -17.2254 2.00000
12 -17.1394 2.00000
13 -17.0076 2.00000
14 -16.9211 2.00000
15 -14.8970 2.00000
16 -14.4285 2.00000
17 -14.3822 2.00000
18 -14.3545 2.00000
19 -12.3481 2.00000
20 -11.2399 2.00000
21 -11.1389 2.00000
22 -10.9374 2.00000
23 -10.7669 2.00000
24 -10.7252 2.00000
25 -10.6515 2.00000
26 -10.5868 2.00000
27 -10.4884 2.00000
28 -10.4199 2.00000
29 -10.3926 2.00000
30 -10.2476 2.00000
31 -9.7768 2.00000
32 -9.1263 2.00000
33 -9.0553 2.00000
34 -9.0109 2.00000
35 -8.9749 2.00000
36 -8.8689 2.00000
37 -8.6401 2.00000
38 -8.5750 2.00000
39 -8.4574 2.00000
40 -8.3644 2.00000
41 -7.5179 2.00000
42 -7.2584 2.00000
43 -7.0803 2.00000
44 -5.9487 2.00000
45 -5.6943 2.00000
46 -4.8618 2.01123
47 -4.6058 1.99219
48 -4.5449 1.76202
49 -4.4833 1.35079
50 -4.4271 0.88377
51 -1.2737 -0.00000
52 -0.4120 -0.00000
53 0.0041 -0.00000
54 0.1093 -0.00000
55 0.1494 -0.00000
56 0.2987 -0.00000
57 0.3584 -0.00000
58 0.5873 -0.00000
59 0.6922 -0.00000
60 0.7237 -0.00000
61 0.8291 -0.00000
62 0.9471 0.00000
63 0.9578 0.00000
64 0.9802 0.00000
65 1.0381 0.00000
66 1.0811 0.00000
67 1.2135 0.00000
68 1.2575 0.00000
69 1.3381 0.00000
70 1.3837 0.00000
71 1.4560 0.00000
72 1.4625 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
-24.932 0.025 -0.002 0.012 -0.002 7.512 -0.012 0.001
0.025 -24.915 0.001 0.009 -0.002 -0.012 7.504 -0.001
-0.002 0.001 -24.921 0.025 0.014 0.001 -0.001 7.507
0.012 0.009 0.025 -24.945 0.038 -0.005 -0.004 -0.012
-0.002 -0.002 0.014 0.038 -24.931 0.001 0.001 -0.007
7.512 -0.012 0.001 -0.005 0.001 2.443 0.005 -0.001
-0.012 7.504 -0.001 -0.004 0.001 0.005 2.446 0.001
0.001 -0.001 7.507 -0.012 -0.007 -0.001 0.001 2.445
-0.005 -0.004 -0.012 7.518 -0.018 0.002 0.001 0.004
0.001 0.001 -0.007 -0.018 7.511 -0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.002 0.002 0.000
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.006 -0.001 0.003 -0.000
0.000 0.005 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 -0.004 -0.133 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.137 -0.008 -0.004 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.001 0.001 0.021 0.155 0.038 -0.013
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.006 -0.002 0.044 -0.123 0.002
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.087 0.008 -0.095 0.053
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.025 0.006 0.032 0.004 0.005 0.001 0.192 -0.014 -0.352 -0.060
-0.004 0.016 -0.001 0.001 0.006 -0.025 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.007 -0.029 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.124 0.029 0.005 0.013 -0.000 0.014 0.479 0.089 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.013 0.029 0.080 0.042 0.040 0.007 -0.006 0.113 -0.326 0.010
0.003 0.006 0.000 0.006 0.018 0.004 0.035 0.005 0.042 0.114 -0.003 -0.000 -0.297 0.033 -0.281 0.101
0.000 0.002 0.001 0.002 0.000 0.005 0.009 0.013 0.040 -0.003 1.689 0.102 -0.033 -0.049 0.019 0.015
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.014 -0.006 0.003
0.075 -0.137 0.021 -0.002 -0.087 0.192 -0.341 0.014 -0.006 -0.297 -0.033 -0.004 3.983 -0.010 0.092 -1.262
-0.004 -0.008 0.155 0.044 0.008 -0.014 0.007 0.479 0.113 0.033 -0.049 -0.014 -0.010 4.034 0.543 0.011
-0.133 -0.004 0.038 -0.123 -0.095 -0.352 -0.029 0.089 -0.326 -0.281 0.019 -0.006 0.092 0.543 3.855 -0.043
-0.043 0.084 -0.013 0.002 0.053 -0.060 0.111 -0.002 0.010 0.101 0.015 0.003 -1.262 0.011 -0.043 0.424
0.002 0.007 -0.093 -0.025 -0.004 0.009 0.007 -0.152 -0.027 -0.006 0.031 0.007 0.011 -1.289 -0.229 -0.001
0.082 0.003 -0.022 0.077 0.057 0.113 0.012 -0.027 0.103 0.089 -0.003 0.003 -0.044 -0.229 -1.241 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3212.94620 1666.02395 2204.52018 -244.49993 -204.61084 -350.33985
Hartree 4558.81534 3096.78406 3558.40188 -184.20060 -129.97179 -338.85480
E(xc) -385.98091 -386.21904 -385.82411 -0.18312 -0.20783 -0.08177
Local -8843.31477 -5850.75931 -6833.82709 424.54482 330.33160 686.88684
n-local -115.23221 -115.66232 -113.24243 0.18369 -0.58731 4.90188
augment 192.91824 194.38298 193.06156 -0.03223 -0.23457 -0.19344
Kinetic 1364.25135 1378.45479 1359.93321 3.90772 5.18311 -2.81310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4889005 -4.8870254 -4.8689226 -0.2796555 -0.0976310 -0.4942430
in kB -1.6562481 -2.3199649 -2.3113711 -0.1327578 -0.0463473 -0.2346266
external PRESSURE = -2.0958613 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
-----------------------------------------------------------------------------------------------
-.219E+02 -.208E+02 0.171E+02 0.220E+02 0.193E+02 -.184E+02 -.265E-01 0.146E+01 0.132E+01 -.123E-02 -.380E-02 -.107E-02
-.250E+02 -.230E+03 0.713E+02 0.188E+02 0.225E+03 -.614E+02 0.621E+01 0.488E+01 -.991E+01 0.158E-02 -.133E-02 -.274E-02
-.383E+02 0.711E+02 -.240E+03 0.313E+02 -.879E+02 0.237E+03 0.700E+01 0.168E+02 0.351E+01 0.161E-02 0.104E-02 -.140E-02
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0.935E+02 -.197E+01 -.301E+02 -.694E+02 0.153E+01 0.184E+02 -.242E+02 0.456E+00 0.118E+02 -.356E-03 0.146E-02 0.386E-02
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0.964E+02 -.174E+03 0.212E+03 -.988E+02 0.175E+03 -.215E+03 0.234E+01 -.106E+01 0.288E+01 -.113E-03 0.676E-04 -.327E-02
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0.658E+02 -.102E+03 -.252E+03 -.680E+02 0.103E+03 0.255E+03 0.214E+01 -.182E+01 -.223E+01 -.680E-03 0.945E-03 -.933E-03
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0.188E+03 -.157E+03 -.708E+01 -.190E+03 0.159E+03 0.641E+01 0.149E+01 -.232E+01 0.687E+00 -.200E-02 0.148E-03 0.241E-02
0.137E+03 0.157E+03 -.138E+03 -.138E+03 -.159E+03 0.139E+03 0.561E+00 0.253E+01 -.129E+01 -.233E-02 0.794E-03 0.171E-02
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0.284E+02 -.900E+02 0.227E+02 -.297E+02 0.952E+02 -.221E+02 0.121E+01 -.523E+01 -.524E+00 0.290E-04 0.152E-03 -.386E-03
0.727E+02 -.933E+01 0.492E+02 -.775E+02 0.641E+01 -.495E+02 0.488E+01 0.291E+01 0.324E+00 -.736E-04 -.202E-03 -.511E-03
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0.235E+02 0.133E+02 0.190E+02 -.235E+02 -.133E+02 -.190E+02 -.291E-01 0.134E-01 0.339E-01 0.182E-03 -.325E-03 -.686E-03
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-.327E+02 -.366E+02 0.766E+02 0.334E+02 0.415E+02 -.789E+02 -.642E+00 -.500E+01 0.230E+01 0.201E-03 -.732E-03 -.120E-03
-.654E+02 0.495E+02 0.558E+02 0.696E+02 -.526E+02 -.575E+02 -.417E+01 0.307E+01 0.170E+01 -.402E-03 0.213E-03 0.201E-03
0.391E+02 0.491E+02 0.720E+02 -.436E+02 -.512E+02 -.740E+02 0.454E+01 0.214E+01 0.200E+01 0.347E-03 -.194E-03 -.179E-03
0.436E+02 0.827E+02 0.164E+02 -.481E+02 -.853E+02 -.180E+02 0.449E+01 0.250E+01 0.160E+01 0.326E-03 -.166E-03 -.439E-03
-.158E+02 0.553E+02 -.704E+02 0.156E+02 -.549E+02 0.760E+02 0.209E+00 -.427E+00 -.558E+01 0.340E-03 -.265E-03 -.209E-03
-.621E+02 0.767E+02 0.887E+01 0.663E+02 -.800E+02 -.101E+02 -.418E+01 0.324E+01 0.121E+01 -.739E-04 0.221E-03 -.311E-03
0.151E+02 -.721E+02 0.307E+02 -.129E+02 0.762E+02 -.339E+02 -.225E+01 -.405E+01 0.318E+01 -.134E-03 0.331E-03 0.950E-04
0.811E+02 -.317E+01 0.271E+02 -.856E+02 0.169E+01 -.295E+02 0.446E+01 0.147E+01 0.229E+01 -.135E-03 0.235E-03 0.490E-03
0.446E+02 -.481E+02 -.602E+02 -.460E+02 0.502E+02 0.648E+02 0.138E+01 -.206E+01 -.464E+01 -.242E-03 -.404E-04 0.262E-03
0.333E+02 0.265E+01 -.825E+02 -.342E+02 -.114E+01 0.874E+02 0.835E+00 -.151E+01 -.495E+01 -.305E-03 0.123E-03 0.285E-03
-.863E+01 0.764E+02 -.265E+02 0.123E+02 -.806E+02 0.265E+02 -.370E+01 0.425E+01 -.496E-01 0.300E-04 -.321E-03 0.251E-03
0.754E+02 0.459E+02 0.141E+01 -.800E+02 -.478E+02 -.314E+01 0.459E+01 0.190E+01 0.171E+01 -.136E-03 0.114E-03 0.502E-03
0.329E+03 0.182E+03 0.284E+03 -.329E+03 -.196E+03 -.316E+03 0.314E+00 0.137E+02 0.316E+02 -.995E-03 0.201E-02 0.462E-02
-----------------------------------------------------------------------------------------------
0.178E+02 -.208E+02 -.251E+02 0.341E-12 0.369E-12 0.171E-12 -.178E+02 0.208E+02 0.251E+02 0.104E-01 -.507E-02 -.458E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13553 7.25095 7.14510 0.015739 0.006389 -0.018195
8.45491 9.11942 6.33894 0.006565 -0.003530 -0.013030
8.56048 7.19355 9.15995 0.016617 0.012459 -0.012986
9.47269 5.83135 6.41805 0.005123 -0.007256 -0.011916
4.86300 7.24397 8.41766 -0.013184 0.016502 0.028934
9.69357 9.83967 6.53697 0.003087 -0.000608 -0.004536
7.65738 9.57914 5.22099 0.003877 -0.003958 -0.008027
9.98537 7.23010 9.46930 0.013271 -0.010574 0.016025
7.76699 7.93863 10.12451 0.003678 -0.001075 -0.014854
9.47572 5.74595 4.96289 0.021587 -0.008351 -0.006983
9.28923 4.52332 7.03883 0.021986 -0.014889 -0.014441
3.96592 8.33939 8.28756 -0.024387 -0.001683 0.016287
4.39102 6.17993 9.23649 -0.023130 -0.002801 0.011112
9.50339 10.92909 6.59512 -0.003379 -0.000079 0.012212
10.18271 9.53614 7.47415 0.005114 -0.010879 -0.006866
10.41906 9.68171 5.71053 0.005050 0.015906 -0.004717
7.41891 10.65488 5.33433 -0.008819 -0.003931 0.001328
6.71540 9.01500 5.16699 0.009323 -0.010490 -0.016269
8.18132 9.46359 4.24857 0.007687 0.012820 -0.012135
5.73408 6.82188 7.08572 0.005364 0.049921 0.055612
2.84523 5.75611 5.64704 -0.039733 0.023803 0.050770
10.56524 6.72493 8.68210 0.021314 -0.004695 0.019363
10.38103 8.26217 9.58318 0.015935 0.001647 0.018350
10.17794 6.70297 10.42347 -0.012860 0.002967 0.009416
7.92680 7.51260 11.13401 -0.003006 0.000135 -0.021536
6.69582 7.86245 9.88231 0.007227 -0.000889 -0.031944
8.03254 9.01601 10.18203 -0.001088 0.005822 -0.014181
9.59713 6.74691 4.52104 0.025506 -0.006786 -0.010341
10.32115 5.11891 4.62631 0.024326 -0.008364 -0.006024
8.54510 5.30008 4.55434 0.024919 -0.008030 -0.022871
8.36396 4.00998 6.70313 0.017153 -0.017469 -0.011582
9.24826 4.62084 8.13396 0.014020 -0.011895 -0.011785
10.14205 3.86720 6.78441 0.017567 -0.005646 -0.011075
4.40933 9.13300 7.66903 -0.017951 0.003771 0.013109
3.00976 8.02063 7.80683 -0.008477 -0.016269 -0.009693
3.67550 8.76601 9.27329 -0.050339 -0.001762 -0.000844
4.21061 6.51149 10.28379 -0.054790 -0.010407 0.002380
5.11480 5.35251 9.24888 -0.018280 0.004992 0.019577
3.41144 5.78752 8.87698 -0.016596 -0.003247 -0.023818
6.43532 6.64173 6.36636 -0.016018 0.018427 0.046172
-----------------------------------------------------------------------------------
total drift: -0.006235 -0.016194 0.001736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5831932088 eV
energy without entropy= -204.4743487648 energy(sigma->0) = -204.54691173
d Force = 0.3086014E-02[ 0.308E-02, 0.310E-02] d Energy = 0.3102234E-02-0.162E-04
d Force = 0.2056455E+01[ 0.206E+01, 0.205E+01] d Ewald = 0.2056453E+01 0.244E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.181E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.3774
eigenvalue spectrum of G is 45.8076 45.8076 33.1114 33.1114 21.7760 21.7760 3.0644 3.0644 1.7417 1.7417
0.2212 1.2336 1.2336 1.1910 0.7789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3680138E-02 (-0.7915770E-01)
number of electron 97.9999993 magnetization
augmentation part 10.3299142 magnetization
free energy = -0.204586874792E+03 energy without entropy= -0.204476997928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6877628E-02 (-0.6169733E-02)
number of electron 97.9999993 magnetization
augmentation part 10.3164541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0957
0.0957
free energy = -0.204593752420E+03 energy without entropy= -0.204500902099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8259420E-02 (-0.6843328E-02)
number of electron 97.9999993 magnetization
augmentation part 10.3350992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2251
0.3836 0.0665
free energy = -0.204585492999E+03 energy without entropy= -0.204480661382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3037223E-02 (-0.8166945E-03)
number of electron 97.9999993 magnetization
augmentation part 10.3245712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3738
0.9538 0.0640 0.1036
free energy = -0.204588530222E+03 energy without entropy= -0.204473443011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7258510E-03 (-0.2218138E-03)
number of electron 97.9999993 magnetization
augmentation part 10.3303731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4451
1.1988 0.4155 0.0634 0.1025
free energy = -0.204587804371E+03 energy without entropy= -0.204479011482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1969856E-03 (-0.7412967E-04)
number of electron 97.9999993 magnetization
augmentation part 10.3298106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.0696 0.9170 0.0635 0.1024 0.2554
free energy = -0.204588001357E+03 energy without entropy= -0.204480193325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4360013E-04 (-0.2932085E-04)
number of electron 97.9999993 magnetization
augmentation part 10.3294649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
2.2456 0.9275 0.6264 0.2569 0.0635 0.1024
free energy = -0.204588044957E+03 energy without entropy= -0.204479799252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2414204E-04 (-0.2437738E-04)
number of electron 97.9999993 magnetization
augmentation part 10.3292874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.3264 0.9397 0.9397 0.0635 0.1024 0.2560 0.2832
free energy = -0.204588069099E+03 energy without entropy= -0.204480078831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.6452679E-05 (-0.6896583E-05)
number of electron 97.9999993 magnetization
augmentation part 10.3292874 magnetization
free energy = -0.204588062646E+03 energy without entropy= -0.204479813690E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8365 2 -72.8985 3 -72.7497 4 -72.7427 5 -72.9952
6 -58.8333 7 -58.6346 8 -58.6850 9 -58.5823 10 -58.6038
11 -58.5829 12 -58.8137 13 -58.7936 14 -41.4948 15 -41.7218
16 -41.4034 17 -41.3479 18 -41.3648 19 -41.2785 20 -41.9731
21 -39.6176 22 -41.5225 23 -41.3018 24 -41.3681 25 -41.3105
26 -41.3589 27 -41.1944 28 -41.4984 29 -41.3551 30 -41.1653
31 -41.1816 32 -41.4306 33 -41.3645 34 -41.5295 35 -41.6732
36 -41.7557 37 -41.7615 38 -41.4911 39 -41.6576 40 -78.8874
E-fermi : -4.4402 XC(G=0): -1.3699 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6996 2.00000
2 -25.4797 2.00000
3 -25.4367 2.00000
4 -25.3018 2.00000
5 -25.2073 2.00000
6 -22.5092 2.00000
7 -22.0004 2.00000
8 -21.7430 2.00000
9 -21.6392 2.00000
10 -21.4921 2.00000
11 -17.2253 2.00000
12 -17.1395 2.00000
13 -17.0077 2.00000
14 -16.9216 2.00000
15 -14.8973 2.00000
16 -14.4281 2.00000
17 -14.3822 2.00000
18 -14.3549 2.00000
19 -12.3479 2.00000
20 -11.2417 2.00000
21 -11.1384 2.00000
22 -10.9381 2.00000
23 -10.7678 2.00000
24 -10.7247 2.00000
25 -10.6519 2.00000
26 -10.5861 2.00000
27 -10.4890 2.00000
28 -10.4203 2.00000
29 -10.3932 2.00000
30 -10.2481 2.00000
31 -9.7776 2.00000
32 -9.1256 2.00000
33 -9.0546 2.00000
34 -9.0104 2.00000
35 -8.9745 2.00000
36 -8.8694 2.00000
37 -8.6402 2.00000
38 -8.5754 2.00000
39 -8.4577 2.00000
40 -8.3645 2.00000
41 -7.5179 2.00000
42 -7.2602 2.00000
43 -7.0786 2.00000
44 -5.9480 2.00000
45 -5.6952 2.00000
46 -4.8617 2.01111
47 -4.6044 1.99052
48 -4.5447 1.76437
49 -4.4841 1.36234
50 -4.4250 0.87165
51 -1.2693 -0.00000
52 -0.4118 -0.00000
53 0.0047 -0.00000
54 0.1096 -0.00000
55 0.1491 -0.00000
56 0.2985 -0.00000
57 0.3585 -0.00000
58 0.5878 -0.00000
59 0.6918 -0.00000
60 0.7238 -0.00000
61 0.8312 -0.00000
62 0.9459 0.00000
63 0.9583 0.00000
64 0.9799 0.00000
65 1.0382 0.00000
66 1.0815 0.00000
67 1.2144 0.00000
68 1.2583 0.00000
69 1.3387 0.00000
70 1.3851 0.00000
71 1.4562 0.00000
72 1.4623 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
-24.931 0.025 -0.002 0.012 -0.002 7.511 -0.012 0.001
0.025 -24.914 0.001 0.009 -0.002 -0.012 7.503 -0.001
-0.002 0.001 -24.920 0.025 0.013 0.001 -0.001 7.507
0.012 0.009 0.025 -24.944 0.038 -0.005 -0.004 -0.012
-0.002 -0.002 0.013 0.038 -24.929 0.001 0.001 -0.007
7.511 -0.012 0.001 -0.005 0.001 2.443 0.005 -0.001
-0.012 7.503 -0.001 -0.004 0.001 0.005 2.446 0.001
0.001 -0.001 7.507 -0.012 -0.007 -0.001 0.001 2.445
-0.005 -0.004 -0.012 7.518 -0.018 0.002 0.001 0.004
0.001 0.001 -0.007 -0.018 7.510 -0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.002 0.002 0.000
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.006 -0.001 0.003 -0.000
0.000 0.005 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 -0.003 -0.133 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.137 -0.007 -0.004 0.083
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.001 0.021 0.155 0.039 -0.013
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.002 0.006 -0.002 0.044 -0.123 0.002
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.088 0.008 -0.097 0.053
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.025 0.006 0.032 0.004 0.005 0.001 0.192 -0.013 -0.352 -0.060
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.008 -0.028 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.125 0.029 0.005 0.012 -0.000 0.015 0.479 0.092 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.013 0.029 0.079 0.042 0.040 0.006 -0.005 0.114 -0.324 0.010
0.003 0.006 0.000 0.006 0.018 0.004 0.035 0.005 0.042 0.114 -0.002 -0.000 -0.298 0.034 -0.283 0.102
0.000 0.002 0.000 0.002 0.000 0.005 0.009 0.012 0.040 -0.002 1.689 0.102 -0.032 -0.049 0.018 0.015
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.006 -0.000 0.102 0.013 -0.004 -0.014 -0.006 0.003
0.075 -0.137 0.021 -0.002 -0.088 0.192 -0.341 0.015 -0.005 -0.298 -0.032 -0.004 3.986 -0.013 0.092 -1.264
-0.003 -0.007 0.155 0.044 0.008 -0.013 0.008 0.479 0.114 0.034 -0.049 -0.014 -0.013 4.030 0.538 0.012
-0.133 -0.004 0.039 -0.123 -0.097 -0.352 -0.028 0.092 -0.324 -0.283 0.018 -0.006 0.092 0.538 3.865 -0.043
-0.043 0.083 -0.013 0.002 0.053 -0.060 0.111 -0.002 0.010 0.102 0.015 0.003 -1.264 0.012 -0.043 0.425
0.002 0.006 -0.093 -0.025 -0.004 0.009 0.007 -0.153 -0.027 -0.006 0.030 0.007 0.012 -1.287 -0.227 -0.002
0.082 0.002 -0.023 0.076 0.058 0.113 0.011 -0.027 0.103 0.090 -0.002 0.003 -0.044 -0.227 -1.245 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3215.45800 1664.21940 2200.28757 -245.98610 -205.54978 -352.66038
Hartree 4560.84344 3094.84850 3554.78269 -185.33369 -130.67088 -340.86192
E(xc) -385.97966 -386.22036 -385.82855 -0.18415 -0.20838 -0.08198
Local -8847.91061 -5846.97959 -6825.96555 427.10536 331.99529 691.21144
n-local -115.20188 -115.65195 -113.28731 0.17436 -0.60479 4.87099
augment 192.92104 194.38191 193.06954 -0.02955 -0.23411 -0.18862
Kinetic 1364.29010 1378.40405 1359.95401 3.98921 5.16623 -2.77808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4717122 -4.8901788 -4.8797368 -0.2645749 -0.1064332 -0.4885626
in kB -1.6480884 -2.3214618 -2.3165048 -0.1255988 -0.0505259 -0.2319301
external PRESSURE = -2.0953517 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
-----------------------------------------------------------------------------------------------
-.226E+02 -.199E+02 0.185E+02 0.227E+02 0.184E+02 -.198E+02 0.129E-01 0.145E+01 0.131E+01 -.262E-02 -.375E-02 0.470E-02
-.251E+02 -.229E+03 0.717E+02 0.189E+02 0.225E+03 -.618E+02 0.620E+01 0.489E+01 -.988E+01 0.281E-02 -.139E-02 -.334E-02
-.386E+02 0.708E+02 -.240E+03 0.316E+02 -.876E+02 0.236E+03 0.698E+01 0.168E+02 0.356E+01 0.124E-02 0.178E-02 -.182E-02
-.246E+03 0.134E+03 0.755E+02 0.261E+03 -.121E+03 -.666E+02 -.145E+02 -.129E+02 -.889E+01 0.718E-02 -.394E-02 -.430E-02
0.928E+02 -.246E+01 -.309E+02 -.686E+02 0.206E+01 0.192E+02 -.242E+02 0.401E+00 0.117E+02 -.841E-04 0.311E-02 0.676E-02
-.198E+03 -.209E+03 0.172E+02 0.201E+03 0.211E+03 -.170E+02 -.284E+01 -.189E+01 -.137E+00 0.336E-02 0.165E-02 -.472E-03
0.965E+02 -.174E+03 0.212E+03 -.989E+02 0.175E+03 -.215E+03 0.235E+01 -.106E+01 0.288E+01 -.377E-03 0.405E-03 -.471E-02
-.240E+03 0.678E+01 -.171E+03 0.244E+03 -.674E+01 0.172E+03 -.321E+01 -.466E-01 -.851E+00 0.362E-03 -.111E-02 0.152E-02
0.660E+02 -.102E+03 -.252E+03 -.681E+02 0.103E+03 0.254E+03 0.215E+01 -.182E+01 -.223E+01 -.108E-02 0.550E-03 -.216E-02
-.973E+02 0.929E+02 0.262E+03 0.970E+02 -.936E+02 -.266E+03 0.244E+00 0.656E+00 0.329E+01 0.420E-02 -.284E-02 -.102E-02
-.663E+02 0.282E+03 -.446E+02 0.657E+02 -.285E+03 0.458E+02 0.585E+00 0.307E+01 -.123E+01 0.398E-02 -.176E-02 -.333E-02
0.188E+03 -.157E+03 -.692E+01 -.190E+03 0.159E+03 0.624E+01 0.149E+01 -.232E+01 0.697E+00 -.210E-02 -.116E-02 0.412E-02
0.137E+03 0.157E+03 -.138E+03 -.138E+03 -.159E+03 0.139E+03 0.564E+00 0.254E+01 -.129E+01 -.310E-02 0.259E-02 0.196E-02
-.161E+02 -.952E+02 -.215E+01 0.152E+02 0.101E+03 0.248E+01 0.898E+00 -.533E+01 -.315E+00 0.344E-03 0.420E-03 -.639E-04
-.666E+02 -.306E+02 -.476E+02 0.692E+02 0.291E+02 0.523E+02 -.254E+01 0.145E+01 -.474E+01 0.431E-03 0.147E-03 0.180E-03
-.742E+02 -.247E+02 0.554E+02 0.777E+02 0.240E+02 -.593E+02 -.351E+01 0.738E+00 0.395E+01 0.314E-03 0.423E-04 -.218E-03
0.285E+02 -.900E+02 0.226E+02 -.298E+02 0.952E+02 -.220E+02 0.122E+01 -.522E+01 -.532E+00 -.150E-04 0.372E-03 -.488E-03
0.726E+02 -.920E+01 0.493E+02 -.775E+02 0.628E+01 -.496E+02 0.488E+01 0.291E+01 0.329E+00 -.283E-03 -.256E-03 -.636E-03
-.184E+02 -.215E+02 0.919E+02 0.209E+02 0.210E+02 -.966E+02 -.246E+01 0.542E+00 0.468E+01 -.409E-04 -.117E-03 -.446E-03
0.860E+02 0.969E+01 -.150E+02 -.905E+02 -.860E+01 0.194E+02 0.447E+01 -.104E+01 -.434E+01 0.887E-03 -.115E-03 -.445E-03
0.235E+02 0.133E+02 0.190E+02 -.235E+02 -.133E+02 -.190E+02 -.294E-01 0.136E-01 0.343E-01 0.279E-03 -.344E-03 -.748E-03
-.849E+02 0.307E+02 0.394E+01 0.879E+02 -.333E+02 -.789E+01 -.303E+01 0.259E+01 0.397E+01 -.485E-04 -.877E-04 0.368E-03
-.628E+02 -.623E+02 -.387E+02 0.648E+02 0.672E+02 0.393E+02 -.193E+01 -.490E+01 -.577E+00 0.607E-05 -.401E-03 0.287E-03
-.449E+02 0.349E+02 -.819E+02 0.458E+02 -.375E+02 0.866E+02 -.963E+00 0.260E+01 -.465E+01 0.150E-03 0.111E-03 -.241E-03
-.827E+00 0.136E+02 -.973E+02 0.155E+01 -.157E+02 0.102E+03 -.724E+00 0.207E+01 -.494E+01 0.337E-05 -.220E-03 0.333E-03
0.605E+02 -.158E+02 -.432E+02 -.659E+02 0.154E+02 0.420E+02 0.546E+01 0.389E+00 0.121E+01 -.504E-04 0.903E-04 -.138E-03
-.712E+01 -.840E+02 -.474E+02 0.834E+01 0.891E+02 0.476E+02 -.123E+01 -.516E+01 -.302E+00 -.917E-04 0.825E-04 -.179E-03
-.328E+02 -.366E+02 0.765E+02 0.335E+02 0.416E+02 -.788E+02 -.651E+00 -.500E+01 0.230E+01 0.409E-03 -.808E-03 -.242E-03
-.654E+02 0.495E+02 0.557E+02 0.695E+02 -.526E+02 -.574E+02 -.417E+01 0.307E+01 0.169E+01 -.388E-03 0.245E-03 0.234E-03
0.391E+02 0.490E+02 0.720E+02 -.436E+02 -.511E+02 -.741E+02 0.453E+01 0.214E+01 0.201E+01 0.422E-03 -.352E-03 -.326E-03
0.436E+02 0.827E+02 0.164E+02 -.481E+02 -.852E+02 -.180E+02 0.449E+01 0.250E+01 0.159E+01 0.355E-03 -.361E-03 -.546E-03
-.158E+02 0.552E+02 -.704E+02 0.156E+02 -.548E+02 0.760E+02 0.207E+00 -.428E+00 -.558E+01 0.496E-03 -.288E-03 0.647E-04
-.621E+02 0.767E+02 0.888E+01 0.663E+02 -.799E+02 -.101E+02 -.419E+01 0.324E+01 0.121E+01 0.290E-04 0.222E-03 -.374E-03
0.151E+02 -.721E+02 0.308E+02 -.129E+02 0.762E+02 -.339E+02 -.225E+01 -.406E+01 0.318E+01 -.180E-03 0.205E-03 0.343E-03
0.811E+02 -.304E+01 0.272E+02 -.855E+02 0.154E+01 -.296E+02 0.445E+01 0.148E+01 0.230E+01 0.116E-03 0.330E-03 0.949E-03
0.447E+02 -.481E+02 -.601E+02 -.461E+02 0.501E+02 0.648E+02 0.139E+01 -.206E+01 -.463E+01 -.140E-03 -.336E-03 0.189E-03
0.334E+02 0.273E+01 -.824E+02 -.343E+02 -.124E+01 0.874E+02 0.850E+00 -.150E+01 -.495E+01 -.303E-03 0.284E-03 0.626E-04
-.869E+01 0.763E+02 -.265E+02 0.124E+02 -.806E+02 0.265E+02 -.370E+01 0.425E+01 -.535E-01 -.658E-04 -.121E-03 0.366E-03
0.753E+02 0.459E+02 0.163E+01 -.799E+02 -.478E+02 -.338E+01 0.459E+01 0.190E+01 0.172E+01 0.640E-04 0.422E-03 0.819E-03
0.329E+03 0.182E+03 0.283E+03 -.330E+03 -.196E+03 -.314E+03 0.495E+00 0.138E+02 0.315E+02 -.410E-02 0.211E-02 0.887E-02
-----------------------------------------------------------------------------------------------
0.177E+02 -.207E+02 -.250E+02 0.227E-12 -.199E-12 -.568E-13 -.177E+02 0.207E+02 0.250E+02 0.124E-01 -.460E-02 0.590E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13767 7.25057 7.14297 0.026395 0.005334 -0.014743
8.45628 9.11876 6.33704 0.004904 -0.004981 -0.012680
8.56240 7.19449 9.15798 0.016658 0.012078 -0.013606
9.47418 5.83037 6.41623 0.005016 -0.009829 -0.014382
4.86112 7.24612 8.42230 -0.010868 0.014092 0.030894
9.69405 9.83985 6.53650 0.006534 0.000481 -0.001587
7.65820 9.57897 5.21976 0.006630 -0.000842 -0.010172
9.98652 7.22959 9.47043 0.010766 -0.004587 0.014628
7.76683 7.93871 10.12133 0.001012 0.000456 -0.017349
9.47907 5.74469 4.96109 0.021541 -0.007721 -0.009653
9.29169 4.52218 7.03708 0.013474 -0.010434 -0.005536
3.96239 8.33964 8.28957 -0.024575 -0.002755 0.016298
4.38738 6.18034 9.23783 -0.022884 0.003752 0.009081
9.50279 10.92900 6.59672 -0.002963 -0.000574 0.011761
10.18335 9.53506 7.47332 0.003662 -0.009744 -0.009418
10.41999 9.68411 5.71003 0.004733 0.016224 -0.005092
7.41801 10.65420 5.33471 -0.008392 -0.004800 0.001185
6.71703 9.01365 5.16476 0.008402 -0.011443 -0.015491
8.18255 9.46581 4.24723 0.006672 0.012659 -0.010884
5.73472 6.82632 7.09351 0.002783 0.047363 0.056297
2.84264 5.75957 5.65419 -0.041715 0.024396 0.052396
10.56770 6.72414 8.68448 0.021798 -0.005710 0.017679
10.38264 8.26150 9.58525 0.015872 -0.001159 0.017700
10.17654 6.70246 10.42506 -0.012117 0.001670 0.010495
7.92531 7.51295 11.13104 -0.002277 -0.000601 -0.018885
6.69601 7.86173 9.87716 0.009244 -0.000898 -0.030774
8.03125 9.01641 10.17903 -0.000669 0.004658 -0.013090
9.60201 6.74551 4.51923 0.024321 -0.007302 -0.009753
10.32456 5.11702 4.62556 0.022679 -0.006931 -0.003965
8.54884 5.29942 4.55089 0.025231 -0.008115 -0.021271
8.36635 4.00824 6.70219 0.019882 -0.016374 -0.011746
9.25110 4.61997 8.13236 0.014071 -0.012927 -0.016393
10.14466 3.86643 6.78257 0.019480 -0.005736 -0.012318
4.40519 9.13351 7.67105 -0.016456 0.005174 0.013238
3.00769 8.01820 7.80755 -0.009837 -0.016893 -0.011933
3.66938 8.76651 9.27440 -0.051849 -0.001400 -0.000795
4.20371 6.51021 10.28510 -0.055579 -0.011621 0.002346
5.11137 5.35328 9.25103 -0.015510 0.002663 0.019352
3.40895 5.78856 8.87456 -0.018371 -0.005842 -0.025873
6.43356 6.64367 6.37202 -0.017698 0.018218 0.044039
-----------------------------------------------------------------------------------
total drift: -0.008329 -0.014211 0.002409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5880626463 eV
energy without entropy= -204.4798136905 energy(sigma->0) = -204.55197966
d Force = 0.4845853E-02[ 0.483E-02, 0.486E-02] d Energy = 0.4869438E-02-0.236E-04
d Force = 0.3525358E+01[ 0.354E+01, 0.351E+01] d Ewald = 0.3525355E+01 0.298E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.181E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.8493
eigenvalue spectrum of G is 46.0409 46.0409 29.6638 29.6638 14.0239 14.0239 2.8530 2.8530 1.6988 1.6988
0.0164 1.2020 1.2020 1.0783 0.6795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2498739E-02 (-0.3223721E-01)
number of electron 97.9999988 magnetization
augmentation part 10.3298618 magnetization
free energy = -0.204590567838E+03 energy without entropy= -0.204481772049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2917282E-02 (-0.2778815E-02)
number of electron 97.9999988 magnetization
augmentation part 10.3208161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0932
0.0932
free energy = -0.204593485120E+03 energy without entropy= -0.204494433785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3841150E-02 (-0.2975466E-02)
number of electron 97.9999988 magnetization
augmentation part 10.3329513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2267
0.3869 0.0665
free energy = -0.204589643969E+03 energy without entropy= -0.204483862774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1594953E-02 (-0.3028636E-03)
number of electron 97.9999988 magnetization
augmentation part 10.3264633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
0.9770 0.0641 0.1035
free energy = -0.204591238922E+03 energy without entropy= -0.204478965386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3006998E-03 (-0.7880834E-04)
number of electron 97.9999988 magnetization
augmentation part 10.3300088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4768
1.2071 0.5337 0.0636 0.1027
free energy = -0.204590938222E+03 energy without entropy= -0.204482804255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1214548E-03 (-0.2749366E-04)
number of electron 97.9999988 magnetization
augmentation part 10.3297253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.0606 0.9294 0.0636 0.1026 0.2576
free energy = -0.204591059677E+03 energy without entropy= -0.204483599373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4329145E-05 (-0.1161921E-04)
number of electron 97.9999988 magnetization
augmentation part 10.3295330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.2713 0.9156 0.7958 0.0636 0.1026 0.2583
free energy = -0.204591055348E+03 energy without entropy= -0.204483285631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1617639E-04 (-0.7723261E-05)
number of electron 97.9999988 magnetization
augmentation part 10.3294460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.3282 0.9562 0.9562 0.0636 0.1026 0.2583 0.2850
free energy = -0.204591071524E+03 energy without entropy= -0.204483409936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.2900066E-05 (-0.2932700E-05)
number of electron 97.9999988 magnetization
augmentation part 10.3294460 magnetization
free energy = -0.204591068624E+03 energy without entropy= -0.204483253013E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8354 2 -72.8979 3 -72.7498 4 -72.7430 5 -72.9954
6 -58.8328 7 -58.6344 8 -58.6856 9 -58.5812 10 -58.6048
11 -58.5832 12 -58.8137 13 -58.7937 14 -41.4946 15 -41.7221
16 -41.4029 17 -41.3476 18 -41.3637 19 -41.2785 20 -41.9698
21 -39.6172 22 -41.5222 23 -41.3021 24 -41.3682 25 -41.3102
26 -41.3571 27 -41.1940 28 -41.4992 29 -41.3559 30 -41.1665
31 -41.1821 32 -41.4324 33 -41.3633 34 -41.5288 35 -41.6716
36 -41.7570 37 -41.7617 38 -41.4895 39 -41.6563 40 -78.8855
E-fermi : -4.4398 XC(G=0): -1.3685 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6984 2.00000
2 -25.4786 2.00000
3 -25.4365 2.00000
4 -25.3003 2.00000
5 -25.2065 2.00000
6 -22.5080 2.00000
7 -22.0013 2.00000
8 -21.7419 2.00000
9 -21.6386 2.00000
10 -21.4926 2.00000
11 -17.2244 2.00000
12 -17.1394 2.00000
13 -17.0080 2.00000
14 -16.9222 2.00000
15 -14.8975 2.00000
16 -14.4279 2.00000
17 -14.3818 2.00000
18 -14.3553 2.00000
19 -12.3476 2.00000
20 -11.2422 2.00000
21 -11.1380 2.00000
22 -10.9384 2.00000
23 -10.7680 2.00000
24 -10.7243 2.00000
25 -10.6520 2.00000
26 -10.5857 2.00000
27 -10.4893 2.00000
28 -10.4203 2.00000
29 -10.3938 2.00000
30 -10.2487 2.00000
31 -9.7772 2.00000
32 -9.1246 2.00000
33 -9.0545 2.00000
34 -9.0099 2.00000
35 -8.9743 2.00000
36 -8.8691 2.00000
37 -8.6390 2.00000
38 -8.5751 2.00000
39 -8.4585 2.00000
40 -8.3656 2.00000
41 -7.5179 2.00000
42 -7.2606 2.00000
43 -7.0767 2.00000
44 -5.9464 2.00000
45 -5.6958 2.00000
46 -4.8619 2.01100
47 -4.6037 1.98979
48 -4.5445 1.76569
49 -4.4847 1.36990
50 -4.4236 0.86362
51 -1.2663 -0.00000
52 -0.4115 -0.00000
53 0.0053 -0.00000
54 0.1099 -0.00000
55 0.1491 -0.00000
56 0.2987 -0.00000
57 0.3588 -0.00000
58 0.5883 -0.00000
59 0.6928 -0.00000
60 0.7259 -0.00000
61 0.8329 -0.00000
62 0.9460 0.00000
63 0.9590 0.00000
64 0.9808 0.00000
65 1.0393 0.00000
66 1.0817 0.00000
67 1.2156 0.00000
68 1.2612 0.00000
69 1.3393 0.00000
70 1.3860 0.00000
71 1.4571 0.00000
72 1.4629 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
-24.930 0.024 -0.002 0.012 -0.002 7.511 -0.012 0.001
0.024 -24.914 0.001 0.009 -0.002 -0.012 7.503 -0.001
-0.002 0.001 -24.920 0.024 0.013 0.001 -0.001 7.506
0.012 0.009 0.024 -24.943 0.038 -0.005 -0.004 -0.011
-0.002 -0.002 0.013 0.038 -24.928 0.001 0.001 -0.007
7.511 -0.012 0.001 -0.005 0.001 2.443 0.005 -0.001
-0.012 7.503 -0.001 -0.004 0.001 0.005 2.446 0.001
0.001 -0.001 7.506 -0.011 -0.007 -0.001 0.001 2.445
-0.005 -0.004 -0.011 7.517 -0.018 0.002 0.001 0.004
0.001 0.001 -0.007 -0.018 7.510 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.002 0.002 0.002 0.000
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.006 -0.001 0.003 -0.000
0.000 0.005 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 -0.003 -0.133 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.137 -0.007 -0.003 0.083
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.001 0.021 0.156 0.039 -0.013
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.002 0.006 -0.002 0.045 -0.122 0.002
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.088 0.008 -0.098 0.053
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.025 0.006 0.032 0.004 0.004 0.001 0.192 -0.012 -0.352 -0.060
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.340 0.009 -0.027 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.125 0.029 0.005 0.012 -0.000 0.015 0.480 0.093 -0.003
0.006 0.000 0.003 0.016 0.006 0.032 0.013 0.029 0.079 0.042 0.039 0.006 -0.004 0.115 -0.323 0.009
0.003 0.006 0.000 0.006 0.018 0.004 0.035 0.005 0.042 0.115 -0.002 -0.000 -0.298 0.034 -0.284 0.102
0.000 0.002 0.000 0.002 0.000 0.004 0.009 0.012 0.039 -0.002 1.689 0.102 -0.032 -0.048 0.017 0.014
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.006 -0.000 0.102 0.013 -0.004 -0.014 -0.006 0.003
0.075 -0.137 0.021 -0.002 -0.088 0.192 -0.340 0.015 -0.004 -0.298 -0.032 -0.004 3.988 -0.014 0.091 -1.264
-0.003 -0.007 0.156 0.045 0.008 -0.012 0.009 0.480 0.115 0.034 -0.048 -0.014 -0.014 4.028 0.534 0.013
-0.133 -0.003 0.039 -0.122 -0.098 -0.352 -0.027 0.093 -0.323 -0.284 0.017 -0.006 0.091 0.534 3.869 -0.043
-0.043 0.083 -0.013 0.002 0.053 -0.060 0.111 -0.003 0.009 0.102 0.014 0.003 -1.264 0.013 -0.043 0.425
0.002 0.006 -0.093 -0.025 -0.004 0.009 0.006 -0.153 -0.027 -0.006 0.030 0.007 0.013 -1.286 -0.225 -0.002
0.082 0.002 -0.023 0.076 0.059 0.114 0.011 -0.028 0.103 0.090 -0.001 0.003 -0.044 -0.226 -1.247 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3216.79650 1663.31142 2197.70323 -246.89270 -206.00716 -354.37799
Hartree 4562.03214 3093.80305 3552.50949 -186.04422 -130.98462 -342.33901
E(xc) -385.97863 -386.22036 -385.83054 -0.18470 -0.20874 -0.08219
Local -8850.49155 -5844.99529 -6821.09037 428.68961 332.78131 694.40300
n-local -115.19190 -115.64524 -113.31002 0.16541 -0.61613 4.84829
augment 192.92449 194.38033 193.07285 -0.02646 -0.23425 -0.18441
Kinetic 1364.31961 1378.36729 1359.96229 4.04011 5.15542 -2.74331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4814640 -4.8909303 -4.8752066 -0.2529434 -0.1141664 -0.4756237
in kB -1.6527178 -2.3218185 -2.3143542 -0.1200771 -0.0541970 -0.2257877
external PRESSURE = -2.0962969 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
-----------------------------------------------------------------------------------------------
-.231E+02 -.194E+02 0.195E+02 0.231E+02 0.180E+02 -.208E+02 0.308E-01 0.145E+01 0.129E+01 0.511E-03 -.116E-02 0.409E-02
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0.966E+02 -.174E+03 0.212E+03 -.989E+02 0.175E+03 -.215E+03 0.234E+01 -.107E+01 0.288E+01 -.236E-04 0.784E-03 -.358E-02
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-.662E+02 0.282E+03 -.446E+02 0.657E+02 -.285E+03 0.458E+02 0.589E+00 0.307E+01 -.123E+01 0.251E-02 -.132E-02 -.167E-02
0.188E+03 -.157E+03 -.680E+01 -.190E+03 0.159E+03 0.611E+01 0.150E+01 -.232E+01 0.701E+00 -.200E-02 0.503E-03 0.251E-02
0.137E+03 0.157E+03 -.138E+03 -.138E+03 -.159E+03 0.139E+03 0.568E+00 0.254E+01 -.128E+01 -.213E-02 0.862E-03 0.195E-02
-.161E+02 -.952E+02 -.223E+01 0.152E+02 0.101E+03 0.256E+01 0.903E+00 -.532E+01 -.321E+00 0.296E-03 0.192E-03 -.425E-04
-.666E+02 -.305E+02 -.476E+02 0.692E+02 0.291E+02 0.523E+02 -.254E+01 0.145E+01 -.473E+01 0.277E-03 0.170E-03 0.282E-04
-.742E+02 -.248E+02 0.554E+02 0.777E+02 0.241E+02 -.593E+02 -.351E+01 0.731E+00 0.395E+01 0.177E-03 0.862E-04 -.691E-04
0.286E+02 -.900E+02 0.225E+02 -.298E+02 0.952E+02 -.220E+02 0.122E+01 -.522E+01 -.537E+00 0.552E-04 0.237E-03 -.364E-03
0.726E+02 -.912E+01 0.493E+02 -.775E+02 0.619E+01 -.496E+02 0.487E+01 0.292E+01 0.332E+00 -.136E-03 -.956E-04 -.529E-03
-.184E+02 -.216E+02 0.919E+02 0.209E+02 0.211E+02 -.966E+02 -.246E+01 0.535E+00 0.469E+01 -.368E-05 -.302E-04 -.297E-03
0.858E+02 0.948E+01 -.152E+02 -.903E+02 -.838E+01 0.196E+02 0.445E+01 -.105E+01 -.434E+01 0.746E-03 -.157E-03 -.579E-03
0.235E+02 0.133E+02 0.190E+02 -.235E+02 -.133E+02 -.190E+02 -.295E-01 0.136E-01 0.345E-01 0.121E-03 -.290E-03 -.672E-03
-.848E+02 0.307E+02 0.390E+01 0.879E+02 -.333E+02 -.784E+01 -.304E+01 0.259E+01 0.396E+01 -.120E-03 -.478E-04 0.196E-03
-.628E+02 -.623E+02 -.387E+02 0.648E+02 0.672E+02 0.393E+02 -.193E+01 -.490E+01 -.579E+00 -.551E-04 -.192E-03 0.109E-03
-.448E+02 0.349E+02 -.819E+02 0.457E+02 -.375E+02 0.866E+02 -.957E+00 0.260E+01 -.465E+01 0.166E-04 0.143E-04 -.138E-03
-.773E+00 0.136E+02 -.973E+02 0.149E+01 -.156E+02 0.102E+03 -.720E+00 0.207E+01 -.494E+01 0.820E-04 -.191E-03 0.170E-03
0.604E+02 -.158E+02 -.432E+02 -.659E+02 0.154E+02 0.419E+02 0.546E+01 0.392E+00 0.122E+01 0.283E-03 0.785E-04 -.227E-04
-.707E+01 -.840E+02 -.473E+02 0.829E+01 0.892E+02 0.476E+02 -.122E+01 -.516E+01 -.302E+00 0.264E-04 0.338E-04 -.180E-03
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-.653E+02 0.496E+02 0.556E+02 0.695E+02 -.526E+02 -.573E+02 -.417E+01 0.307E+01 0.169E+01 -.232E-03 0.154E-03 0.744E-04
0.391E+02 0.489E+02 0.720E+02 -.436E+02 -.511E+02 -.741E+02 0.453E+01 0.214E+01 0.201E+01 0.277E-03 -.219E-03 -.309E-03
0.436E+02 0.827E+02 0.163E+02 -.481E+02 -.852E+02 -.180E+02 0.449E+01 0.250E+01 0.159E+01 0.273E-03 -.269E-03 -.333E-03
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-.620E+02 0.767E+02 0.888E+01 0.662E+02 -.799E+02 -.101E+02 -.418E+01 0.324E+01 0.121E+01 0.507E-04 0.931E-04 -.214E-03
0.151E+02 -.721E+02 0.308E+02 -.129E+02 0.762E+02 -.339E+02 -.225E+01 -.406E+01 0.318E+01 -.958E-04 0.416E-03 0.803E-04
0.810E+02 -.295E+01 0.273E+02 -.854E+02 0.145E+01 -.296E+02 0.444E+01 0.149E+01 0.230E+01 -.197E-03 0.277E-03 0.452E-03
0.447E+02 -.481E+02 -.601E+02 -.462E+02 0.501E+02 0.647E+02 0.140E+01 -.206E+01 -.463E+01 -.220E-03 0.825E-05 0.283E-03
0.335E+02 0.280E+01 -.824E+02 -.344E+02 -.131E+01 0.873E+02 0.860E+00 -.150E+01 -.495E+01 -.254E-03 0.162E-03 0.349E-03
-.871E+01 0.763E+02 -.265E+02 0.124E+02 -.806E+02 0.266E+02 -.370E+01 0.425E+01 -.561E-01 0.942E-04 -.316E-03 0.322E-03
0.753E+02 0.459E+02 0.177E+01 -.799E+02 -.478E+02 -.353E+01 0.458E+01 0.189E+01 0.173E+01 -.205E-03 0.833E-04 0.497E-03
0.329E+03 0.182E+03 0.282E+03 -.330E+03 -.196E+03 -.314E+03 0.599E+00 0.138E+02 0.315E+02 -.168E-02 0.159E-03 0.449E-02
-----------------------------------------------------------------------------------------------
0.176E+02 -.207E+02 -.249E+02 0.341E-12 0.284E-12 -.114E-12 -.176E+02 0.207E+02 0.249E+02 0.121E-01 -.203E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13936 7.25025 7.14164 0.021858 0.001876 -0.015285
8.45722 9.11832 6.33581 0.008814 -0.002552 -0.012577
8.56335 7.19494 9.15669 0.015173 0.012404 -0.011960
9.47544 5.82975 6.41504 0.004586 -0.009055 -0.012496
4.86008 7.24746 8.42543 -0.012210 0.020708 0.029263
9.69453 9.84009 6.53626 0.004004 -0.000568 -0.003361
7.65886 9.57901 5.21897 0.001872 -0.004578 -0.010480
9.98695 7.22926 9.47089 0.013258 -0.005737 0.014177
7.76647 7.93874 10.11926 0.004134 0.001661 -0.017249
9.48128 5.74389 4.95993 0.022045 -0.008312 -0.009211
9.29312 4.52163 7.03619 0.019957 -0.011187 -0.013865
3.96016 8.33983 8.29095 -0.023704 -0.005016 0.012933
4.38510 6.18079 9.23868 -0.022602 -0.002802 0.013908
9.50245 10.92899 6.59772 -0.002746 0.000432 0.011626
10.18380 9.53454 7.47279 0.004824 -0.010031 -0.007724
10.42073 9.68572 5.70978 0.004782 0.016344 -0.005376
7.41754 10.65382 5.33500 -0.008207 -0.003194 0.001233
6.71806 9.01287 5.16343 0.011312 -0.009662 -0.015549
8.18331 9.46728 4.24639 0.007384 0.012486 -0.012072
5.73529 6.82889 7.09846 0.002202 0.045332 0.056026
2.84122 5.76179 5.65882 -0.042998 0.024756 0.053484
10.56888 6.72356 8.68558 0.020842 -0.004852 0.018791
10.38340 8.26098 9.58618 0.016319 -0.001032 0.017903
10.17568 6.70202 10.42575 -0.012260 0.002111 0.009842
7.92423 7.51320 11.12917 -0.002204 -0.000684 -0.018590
6.69596 7.86127 9.87396 0.007775 -0.001212 -0.030955
8.03029 9.01664 10.17701 -0.000758 0.003514 -0.012680
9.60514 6.74455 4.51803 0.023789 -0.006918 -0.009800
10.32668 5.11574 4.62511 0.022932 -0.006935 -0.003859
8.55120 5.29898 4.54901 0.024608 -0.008534 -0.021527
8.36791 4.00748 6.70155 0.017833 -0.017339 -0.012109
9.25293 4.61949 8.13129 0.013339 -0.012186 -0.010941
10.14628 3.86594 6.78142 0.015513 -0.002781 -0.010785
4.40250 9.13391 7.67235 -0.016047 0.004584 0.014296
3.00630 8.01658 7.80813 -0.008242 -0.016870 -0.012163
3.66557 8.76689 9.27520 -0.052862 -0.001422 -0.000805
4.19937 6.50932 10.28607 -0.056173 -0.012193 0.000481
5.10917 5.35366 9.25242 -0.017076 0.005320 0.019059
3.40728 5.78930 8.87304 -0.016638 -0.005351 -0.026291
6.43258 6.64432 6.37571 -0.014426 0.019476 0.044689
-----------------------------------------------------------------------------------
total drift: -0.008993 -0.011301 0.003192
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5910686240 eV
energy without entropy= -204.4832530131 energy(sigma->0) = -204.55513009
d Force = 0.2993509E-02[ 0.299E-02, 0.300E-02] d Energy = 0.3005978E-02-0.125E-04
d Force = 0.2153835E+01[ 0.216E+01, 0.215E+01] d Ewald = 0.2153835E+01 0.572E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.181E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.4149
eigenvalue spectrum of G is 46.1521 46.1521 28.9552 28.9552 11.8700 11.8700 2.7692 2.7692 1.4746 1.4746
0.0064 1.0883 1.0883 0.7995 0.7995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1832844E-02 (-0.1825262E-01)
number of electron 97.9999986 magnetization
augmentation part 10.3297127 magnetization
free energy = -0.204592904368E+03 energy without entropy= -0.204484716972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1306083E-02 (-0.1256857E-02)
number of electron 97.9999986 magnetization
augmentation part 10.3244941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1015
0.1015
free energy = -0.204594210451E+03 energy without entropy= -0.204492676682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1733011E-02 (-0.1376755E-02)
number of electron 97.9999986 magnetization
augmentation part 10.3322297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
0.3954 0.0677
free energy = -0.204592477440E+03 energy without entropy= -0.204486228588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8165243E-03 (-0.1939704E-03)
number of electron 97.9999986 magnetization
augmentation part 10.3271165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3845
0.9856 0.0643 0.1037
free energy = -0.204593293964E+03 energy without entropy= -0.204482490708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1793480E-03 (-0.4815698E-04)
number of electron 97.9999986 magnetization
augmentation part 10.3299336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4809
1.1961 0.5606 0.1033 0.0636
free energy = -0.204593114616E+03 energy without entropy= -0.204485337389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7025832E-04 (-0.1591643E-04)
number of electron 97.9999986 magnetization
augmentation part 10.3296796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
2.0672 0.9542 0.0637 0.1032 0.2560
free energy = -0.204593184874E+03 energy without entropy= -0.204485996290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.3508386E-05 (-0.6695563E-05)
number of electron 97.9999986 magnetization
augmentation part 10.3296796 magnetization
free energy = -0.204593181366E+03 energy without entropy= -0.204485797791E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8349 2 -72.8974 3 -72.7510 4 -72.7442 5 -72.9954
6 -58.8327 7 -58.6349 8 -58.6857 9 -58.5802 10 -58.6053
11 -58.5833 12 -58.8138 13 -58.7936 14 -41.4947 15 -41.7222
16 -41.4027 17 -41.3472 18 -41.3651 19 -41.2785 20 -41.9683
21 -39.6168 22 -41.5222 23 -41.3015 24 -41.3688 25 -41.3093
26 -41.3553 27 -41.1934 28 -41.5008 29 -41.3555 30 -41.1670
31 -41.1814 32 -41.4322 33 -41.3639 34 -41.5283 35 -41.6701
36 -41.7575 37 -41.7614 38 -41.4900 39 -41.6543 40 -78.8856
E-fermi : -4.4396 XC(G=0): -1.3678 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6981 2.00000
2 -25.4780 2.00000
3 -25.4365 2.00000
4 -25.2994 2.00000
5 -25.2063 2.00000
6 -22.5075 2.00000
7 -22.0014 2.00000
8 -21.7414 2.00000
9 -21.6387 2.00000
10 -21.4936 2.00000
11 -17.2236 2.00000
12 -17.1397 2.00000
13 -17.0084 2.00000
14 -16.9226 2.00000
15 -14.8976 2.00000
16 -14.4278 2.00000
17 -14.3812 2.00000
18 -14.3555 2.00000
19 -12.3478 2.00000
20 -11.2424 2.00000
21 -11.1381 2.00000
22 -10.9383 2.00000
23 -10.7680 2.00000
24 -10.7236 2.00000
25 -10.6520 2.00000
26 -10.5856 2.00000
27 -10.4895 2.00000
28 -10.4205 2.00000
29 -10.3944 2.00000
30 -10.2490 2.00000
31 -9.7776 2.00000
32 -9.1236 2.00000
33 -9.0544 2.00000
34 -9.0096 2.00000
35 -8.9739 2.00000
36 -8.8689 2.00000
37 -8.6388 2.00000
38 -8.5758 2.00000
39 -8.4592 2.00000
40 -8.3661 2.00000
41 -7.5179 2.00000
42 -7.2614 2.00000
43 -7.0754 2.00000
44 -5.9463 2.00000
45 -5.6962 2.00000
46 -4.8623 2.01088
47 -4.6035 1.98975
48 -4.5446 1.76696
49 -4.4852 1.37534
50 -4.4226 0.85706
51 -1.2644 -0.00000
52 -0.4112 -0.00000
53 0.0058 -0.00000
54 0.1103 -0.00000
55 0.1489 -0.00000
56 0.2988 -0.00000
57 0.3593 -0.00000
58 0.5885 -0.00000
59 0.6933 -0.00000
60 0.7268 -0.00000
61 0.8338 -0.00000
62 0.9461 0.00000
63 0.9594 0.00000
64 0.9811 0.00000
65 1.0402 0.00000
66 1.0820 0.00000
67 1.2166 0.00000
68 1.2629 0.00000
69 1.3392 0.00000
70 1.3864 0.00000
71 1.4575 0.00000
72 1.4631 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
-24.929 0.024 -0.002 0.012 -0.002 7.510 -0.012 0.001
0.024 -24.913 0.001 0.009 -0.002 -0.012 7.503 -0.001
-0.002 0.001 -24.919 0.024 0.013 0.001 -0.001 7.506
0.012 0.009 0.024 -24.943 0.037 -0.005 -0.004 -0.011
-0.002 -0.002 0.013 0.037 -24.927 0.001 0.001 -0.007
7.510 -0.012 0.001 -0.005 0.001 2.444 0.005 -0.001
-0.012 7.503 -0.001 -0.004 0.001 0.005 2.447 0.001
0.001 -0.001 7.506 -0.011 -0.007 -0.001 0.001 2.445
-0.005 -0.004 -0.011 7.517 -0.018 0.002 0.001 0.004
0.001 0.001 -0.007 -0.018 7.509 -0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.002 0.002 0.002 0.000
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.003 -0.002 0.000 -0.006 -0.001 0.003 -0.000
0.000 0.005 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.074 -0.003 -0.133 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.136 -0.007 -0.003 0.083
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.001 0.021 0.156 0.040 -0.013
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.002 0.006 -0.002 0.045 -0.122 0.001
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.088 0.008 -0.098 0.053
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.025 0.006 0.032 0.004 0.004 0.001 0.192 -0.012 -0.352 -0.060
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.096 -0.008 0.013 0.035 0.008 -0.003 -0.340 0.010 -0.026 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.125 0.029 0.004 0.012 -0.000 0.016 0.480 0.094 -0.003
0.006 0.000 0.003 0.016 0.006 0.032 0.013 0.029 0.079 0.042 0.039 0.006 -0.004 0.115 -0.322 0.009
0.003 0.006 0.000 0.006 0.018 0.004 0.035 0.004 0.042 0.115 -0.002 -0.000 -0.299 0.034 -0.285 0.102
0.000 0.002 0.000 0.002 0.000 0.004 0.008 0.012 0.039 -0.002 1.689 0.102 -0.032 -0.047 0.017 0.014
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.006 -0.000 0.102 0.013 -0.004 -0.014 -0.006 0.003
0.074 -0.136 0.021 -0.002 -0.088 0.192 -0.340 0.016 -0.004 -0.299 -0.032 -0.004 3.989 -0.015 0.091 -1.265
-0.003 -0.007 0.156 0.045 0.008 -0.012 0.010 0.480 0.115 0.034 -0.047 -0.014 -0.015 4.026 0.531 0.013
-0.133 -0.003 0.040 -0.122 -0.098 -0.352 -0.026 0.094 -0.322 -0.285 0.017 -0.006 0.091 0.531 3.872 -0.043
-0.043 0.083 -0.013 0.001 0.053 -0.060 0.111 -0.003 0.009 0.102 0.014 0.003 -1.265 0.013 -0.043 0.425
0.002 0.006 -0.093 -0.025 -0.004 0.009 0.006 -0.153 -0.028 -0.006 0.029 0.006 0.013 -1.285 -0.224 -0.002
0.082 0.002 -0.023 0.076 0.059 0.114 0.011 -0.028 0.103 0.090 -0.001 0.004 -0.044 -0.224 -1.248 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3217.80983 1662.90138 2195.54896 -247.48703 -206.09492 -355.76592
Hartree 4562.81569 3093.26523 3550.73785 -186.51710 -131.00768 -343.53551
E(xc) -385.97633 -386.21878 -385.83121 -0.18509 -0.20864 -0.08220
Local -8852.31896 -5844.00920 -6817.17641 429.72570 332.90878 696.99474
n-local -115.19278 -115.64415 -113.33121 0.16201 -0.61913 4.82909
augment 192.92698 194.37926 193.07632 -0.02423 -0.23551 -0.18166
Kinetic 1364.33370 1378.32370 1359.96888 4.07718 5.13247 -2.71985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4940133 -4.8946971 -4.8989524 -0.2485463 -0.1246235 -0.4613050
in kB -1.6586752 -2.3236067 -2.3256268 -0.1179897 -0.0591612 -0.2189903
external PRESSURE = -2.1026362 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
-----------------------------------------------------------------------------------------------
-.233E+02 -.193E+02 0.203E+02 0.233E+02 0.178E+02 -.216E+02 0.483E-01 0.145E+01 0.128E+01 -.294E-01 0.236E-01 0.504E-02
-.251E+02 -.229E+03 0.721E+02 0.190E+02 0.224E+03 -.623E+02 0.617E+01 0.491E+01 -.984E+01 -.377E-02 0.289E-02 0.204E-04
-.387E+02 0.705E+02 -.240E+03 0.318E+02 -.872E+02 0.236E+03 0.696E+01 0.167E+02 0.361E+01 -.571E-02 0.533E-02 0.240E-02
-.246E+03 0.134E+03 0.756E+02 0.261E+03 -.121E+03 -.667E+02 -.145E+02 -.129E+02 -.889E+01 -.150E-02 -.195E-02 -.233E-02
0.920E+02 -.309E+01 -.316E+02 -.677E+02 0.277E+01 0.201E+02 -.243E+02 0.332E+00 0.116E+02 -.725E-03 0.481E-02 0.781E-02
-.198E+03 -.209E+03 0.171E+02 0.201E+03 0.211E+03 -.169E+02 -.284E+01 -.189E+01 -.141E+00 -.193E-02 0.145E-02 -.237E-03
0.966E+02 -.174E+03 0.212E+03 -.990E+02 0.175E+03 -.215E+03 0.234E+01 -.107E+01 0.288E+01 -.170E-02 0.330E-03 0.628E-03
-.240E+03 0.690E+01 -.171E+03 0.243E+03 -.686E+01 0.172E+03 -.320E+01 -.426E-01 -.859E+00 0.421E-02 0.169E-02 0.342E-02
0.661E+02 -.102E+03 -.252E+03 -.683E+02 0.103E+03 0.254E+03 0.217E+01 -.182E+01 -.222E+01 -.772E-02 0.323E-02 0.329E-02
-.972E+02 0.928E+02 0.262E+03 0.970E+02 -.935E+02 -.266E+03 0.237E+00 0.649E+00 0.329E+01 0.776E-06 -.329E-03 -.109E-01
-.662E+02 0.282E+03 -.446E+02 0.656E+02 -.285E+03 0.458E+02 0.586E+00 0.307E+01 -.123E+01 -.898E-03 -.977E-02 0.416E-02
0.188E+03 -.157E+03 -.671E+01 -.189E+03 0.159E+03 0.601E+01 0.150E+01 -.232E+01 0.705E+00 0.591E-02 -.910E-02 0.450E-02
0.137E+03 0.157E+03 -.138E+03 -.138E+03 -.159E+03 0.139E+03 0.568E+00 0.255E+01 -.127E+01 0.106E-02 0.115E-01 -.406E-02
-.160E+02 -.952E+02 -.229E+01 0.151E+02 0.101E+03 0.262E+01 0.906E+00 -.532E+01 -.325E+00 -.261E-03 0.167E-03 -.361E-04
-.666E+02 -.305E+02 -.476E+02 0.692E+02 0.291E+02 0.523E+02 -.254E+01 0.146E+01 -.473E+01 -.188E-03 0.588E-03 0.128E-03
-.742E+02 -.249E+02 0.553E+02 0.777E+02 0.242E+02 -.593E+02 -.351E+01 0.727E+00 0.395E+01 -.213E-03 0.307E-03 -.111E-03
0.287E+02 -.899E+02 0.225E+02 -.299E+02 0.952E+02 -.219E+02 0.123E+01 -.522E+01 -.541E+00 -.293E-03 -.659E-04 0.814E-04
0.726E+02 -.906E+01 0.493E+02 -.774E+02 0.613E+01 -.497E+02 0.487E+01 0.292E+01 0.333E+00 -.586E-03 0.690E-04 0.229E-03
-.184E+02 -.216E+02 0.919E+02 0.209E+02 0.211E+02 -.966E+02 -.246E+01 0.530E+00 0.469E+01 -.459E-03 0.370E-04 0.311E-04
0.857E+02 0.930E+01 -.153E+02 -.901E+02 -.819E+01 0.197E+02 0.445E+01 -.106E+01 -.434E+01 -.216E-02 0.114E-02 0.226E-02
0.235E+02 0.133E+02 0.190E+02 -.235E+02 -.133E+02 -.190E+02 -.297E-01 0.138E-01 0.347E-01 0.495E-03 0.957E-04 -.117E-03
-.848E+02 0.308E+02 0.387E+01 0.879E+02 -.334E+02 -.781E+01 -.304E+01 0.259E+01 0.396E+01 0.819E-03 0.388E-03 0.896E-03
-.628E+02 -.623E+02 -.387E+02 0.647E+02 0.672E+02 0.393E+02 -.193E+01 -.490E+01 -.580E+00 0.365E-03 0.639E-03 0.494E-03
-.447E+02 0.350E+02 -.820E+02 0.457E+02 -.376E+02 0.866E+02 -.953E+00 0.260E+01 -.465E+01 0.502E-03 0.197E-04 0.893E-03
-.736E+00 0.136E+02 -.973E+02 0.145E+01 -.156E+02 0.102E+03 -.718E+00 0.207E+01 -.494E+01 -.910E-03 0.291E-03 0.708E-03
0.604E+02 -.157E+02 -.431E+02 -.658E+02 0.154E+02 0.419E+02 0.546E+01 0.394E+00 0.122E+01 -.236E-02 0.762E-04 -.284E-03
-.704E+01 -.840E+02 -.473E+02 0.826E+01 0.892E+02 0.476E+02 -.122E+01 -.516E+01 -.301E+00 -.867E-03 0.390E-03 0.459E-03
-.329E+02 -.366E+02 0.764E+02 0.335E+02 0.416E+02 -.788E+02 -.660E+00 -.500E+01 0.231E+01 -.299E-03 0.807E-03 -.152E-02
-.653E+02 0.496E+02 0.556E+02 0.695E+02 -.527E+02 -.573E+02 -.417E+01 0.307E+01 0.169E+01 0.388E-03 -.433E-03 -.142E-02
0.391E+02 0.489E+02 0.720E+02 -.436E+02 -.510E+02 -.741E+02 0.453E+01 0.214E+01 0.202E+01 -.108E-02 -.272E-03 -.148E-02
0.436E+02 0.827E+02 0.163E+02 -.481E+02 -.852E+02 -.179E+02 0.449E+01 0.250E+01 0.159E+01 -.109E-02 -.145E-02 0.128E-03
-.158E+02 0.552E+02 -.704E+02 0.157E+02 -.548E+02 0.760E+02 0.204E+00 -.428E+00 -.558E+01 -.309E-03 -.113E-02 0.153E-02
-.620E+02 0.767E+02 0.889E+01 0.662E+02 -.799E+02 -.101E+02 -.418E+01 0.324E+01 0.121E+01 0.474E-03 -.161E-02 0.265E-03
0.151E+02 -.721E+02 0.308E+02 -.128E+02 0.762E+02 -.340E+02 -.224E+01 -.406E+01 0.318E+01 0.144E-03 -.171E-02 0.118E-02
0.809E+02 -.288E+01 0.273E+02 -.854E+02 0.137E+01 -.297E+02 0.444E+01 0.149E+01 0.230E+01 0.203E-02 -.124E-03 0.133E-02
0.448E+02 -.481E+02 -.600E+02 -.462E+02 0.501E+02 0.647E+02 0.140E+01 -.207E+01 -.463E+01 0.134E-02 -.166E-02 -.813E-03
0.335E+02 0.285E+01 -.823E+02 -.344E+02 -.137E+01 0.873E+02 0.867E+00 -.149E+01 -.495E+01 0.597E-03 0.104E-02 -.180E-02
-.872E+01 0.763E+02 -.265E+02 0.124E+02 -.806E+02 0.266E+02 -.370E+01 0.425E+01 -.573E-01 -.859E-03 0.198E-02 -.186E-03
0.752E+02 0.459E+02 0.187E+01 -.798E+02 -.478E+02 -.364E+01 0.458E+01 0.189E+01 0.174E+01 0.147E-02 0.167E-02 0.473E-03
0.330E+03 0.182E+03 0.281E+03 -.330E+03 -.196E+03 -.313E+03 0.660E+00 0.139E+02 0.314E+02 -.103E-01 0.501E-02 0.502E-02
-----------------------------------------------------------------------------------------------
0.176E+02 -.208E+02 -.249E+02 0.227E-12 -.853E-13 -.227E-12 -.176E+02 0.207E+02 0.249E+02 -.558E-01 0.399E-01 0.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14056 7.24996 7.14061 0.027742 0.002543 -0.017811
8.45813 9.11802 6.33492 0.009546 -0.003208 -0.012312
8.56381 7.19516 9.15575 0.014651 0.012161 -0.013204
9.47658 5.82942 6.41421 0.004863 -0.005459 -0.012086
4.85933 7.24865 8.42793 -0.012334 0.017191 0.029175
9.69502 9.84038 6.53609 0.004548 -0.000254 -0.004727
7.65938 9.57902 5.21845 0.005008 -0.001417 -0.011318
9.98708 7.22889 9.47099 0.013767 -0.002989 0.014108
7.76605 7.93875 10.11769 0.006113 0.001534 -0.017144
9.48294 5.74338 4.95913 0.024361 -0.017611 -0.009693
9.29431 4.52139 7.03548 0.016502 -0.011756 -0.014907
3.95854 8.34001 8.29208 -0.026444 -0.003252 0.012100
4.38348 6.18099 9.23948 -0.027285 -0.000389 0.014066
9.50222 10.92909 6.59840 -0.002511 0.000920 0.011849
10.18433 9.53439 7.47245 0.004518 -0.009949 -0.007365
10.42150 9.68705 5.70965 0.004133 0.016871 -0.004982
7.41734 10.65362 5.33532 -0.008239 -0.004119 0.001036
6.71896 9.01240 5.16261 0.009191 -0.010836 -0.015646
8.18390 9.46838 4.24576 0.006421 0.012667 -0.011294
5.73569 6.83044 7.10175 0.004019 0.043398 0.055132
2.84035 5.76349 5.66239 -0.044326 0.025049 0.054779
10.56939 6.72309 8.68602 0.020303 -0.004966 0.019496
10.38378 8.26056 9.58650 0.015735 -0.003140 0.018579
10.17507 6.70160 10.42591 -0.012591 0.001590 0.011118
7.92332 7.51341 11.12780 -0.002728 -0.000521 -0.018891
6.69574 7.86090 9.87160 0.006936 -0.001505 -0.030924
8.02941 9.01678 10.17540 -0.001014 0.002907 -0.012449
9.60748 6.74374 4.51703 0.023685 -0.003768 -0.010273
10.32826 5.11466 4.62483 0.020240 -0.004426 -0.002715
8.55291 5.29861 4.54789 0.024995 -0.007961 -0.021448
8.36897 4.00725 6.70104 0.018667 -0.017289 -0.011288
9.25427 4.61925 8.13062 0.013249 -0.012005 -0.011423
10.14735 3.86570 6.78060 0.016728 -0.003641 -0.010686
4.40050 9.13421 7.67333 -0.015904 0.004730 0.015062
3.00529 8.01536 7.80866 -0.006802 -0.016913 -0.011434
3.66267 8.76745 9.27582 -0.053728 -0.002572 -0.001154
4.19616 6.50845 10.28700 -0.056693 -0.012556 -0.001373
5.10745 5.35392 9.25348 -0.014330 0.003464 0.019013
3.40601 5.78988 8.87197 -0.013825 -0.004321 -0.025582
6.43215 6.64402 6.37848 -0.017162 0.021796 0.046618
-----------------------------------------------------------------------------------
total drift: 0.003529 -0.008981 -0.011663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5931813658 eV
energy without entropy= -204.4857977909 energy(sigma->0) = -204.55738684
d Force = 0.2127522E-02[ 0.214E-02, 0.212E-02] d Energy = 0.2112742E-02 0.148E-04
d Force = 0.1550999E+01[ 0.155E+01, 0.155E+01] d Ewald = 0.1550999E+01 0.230E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.186E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.5709
eigenvalue spectrum of G is 42.2938 42.2938 30.1004 30.1004 7.8870 7.8870 2.7440 2.1320 2.1320 1.4295
1.4295 0.0484 1.1419 1.1419 0.8025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2899819E-02 (-0.2870914E-01)
number of electron 97.9999989 magnetization
augmentation part 10.3291244 magnetization
free energy = -0.204590285055E+03 energy without entropy= -0.204483204815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1844667E-02 (-0.2067299E-02)
number of electron 97.9999989 magnetization
augmentation part 10.3370694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1006
0.1006
free energy = -0.204592129723E+03 energy without entropy= -0.204481218321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2195128E-02 (-0.2150287E-02)
number of electron 97.9999989 magnetization
augmentation part 10.3267378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2946
0.5233 0.0659
free energy = -0.204589934595E+03 energy without entropy= -0.204480998777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1046184E-02 (-0.2266480E-03)
number of electron 97.9999989 magnetization
augmentation part 10.3322943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3623
0.9109 0.1114 0.0644
free energy = -0.204590980779E+03 energy without entropy= -0.204488325435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3939766E-03 (-0.9871097E-04)
number of electron 97.9999989 magnetization
augmentation part 10.3288224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4174
1.1166 0.3821 0.0637 0.1070
free energy = -0.204590586802E+03 energy without entropy= -0.204483014500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1140581E-03 (-0.6393526E-04)
number of electron 97.9999989 magnetization
augmentation part 10.3293984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
1.9840 0.9620 0.2608 0.0638 0.1062
free energy = -0.204590700860E+03 energy without entropy= -0.204482883373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2773558E-04 (-0.9226129E-05)
number of electron 97.9999989 magnetization
augmentation part 10.3295005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
2.1429 0.9752 0.5043 0.2629 0.0638 0.1061
free energy = -0.204590728596E+03 energy without entropy= -0.204482900833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5850187E-05 (-0.4612127E-05)
number of electron 97.9999989 magnetization
augmentation part 10.3295005 magnetization
free energy = -0.204590734446E+03 energy without entropy= -0.204482795761E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8348 2 -72.8978 3 -72.7481 4 -72.7419 5 -72.9952
6 -58.8327 7 -58.6341 8 -58.6853 9 -58.5806 10 -58.6050
11 -58.5828 12 -58.8131 13 -58.7930 14 -41.4955 15 -41.7219
16 -41.4031 17 -41.3474 18 -41.3644 19 -41.2787 20 -41.9691
21 -39.6165 22 -41.5210 23 -41.2983 24 -41.3687 25 -41.3090
26 -41.3593 27 -41.1922 28 -41.5052 29 -41.3525 30 -41.1642
31 -41.1804 32 -41.4335 33 -41.3646 34 -41.5270 35 -41.6709
36 -41.7566 37 -41.7607 38 -41.4926 39 -41.6534 40 -78.8862
E-fermi : -4.4390 XC(G=0): -1.3633 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6985 2.00000
2 -25.4779 2.00000
3 -25.4357 2.00000
4 -25.2999 2.00000
5 -25.2058 2.00000
6 -22.5082 2.00000
7 -22.0015 2.00000
8 -21.7416 2.00000
9 -21.6384 2.00000
10 -21.4922 2.00000
11 -17.2245 2.00000
12 -17.1397 2.00000
13 -17.0079 2.00000
14 -16.9227 2.00000
15 -14.8966 2.00000
16 -14.4274 2.00000
17 -14.3812 2.00000
18 -14.3544 2.00000
19 -12.3474 2.00000
20 -11.2427 2.00000
21 -11.1380 2.00000
22 -10.9383 2.00000
23 -10.7673 2.00000
24 -10.7245 2.00000
25 -10.6518 2.00000
26 -10.5849 2.00000
27 -10.4888 2.00000
28 -10.4197 2.00000
29 -10.3940 2.00000
30 -10.2486 2.00000
31 -9.7768 2.00000
32 -9.1233 2.00000
33 -9.0543 2.00000
34 -9.0093 2.00000
35 -8.9728 2.00000
36 -8.8688 2.00000
37 -8.6399 2.00000
38 -8.5757 2.00000
39 -8.4602 2.00000
40 -8.3675 2.00000
41 -7.5174 2.00000
42 -7.2590 2.00000
43 -7.0766 2.00000
44 -5.9470 2.00000
45 -5.6950 2.00000
46 -4.8606 2.01111
47 -4.6021 1.98784
48 -4.5440 1.76684
49 -4.4840 1.37058
50 -4.4228 0.86363
51 -1.2665 -0.00000
52 -0.4100 -0.00000
53 0.0062 -0.00000
54 0.1111 -0.00000
55 0.1497 -0.00000
56 0.3002 -0.00000
57 0.3622 -0.00000
58 0.5888 -0.00000
59 0.6954 -0.00000
60 0.7332 -0.00000
61 0.8350 -0.00000
62 0.9480 0.00000
63 0.9611 0.00000
64 0.9848 0.00000
65 1.0447 0.00000
66 1.0831 0.00000
67 1.2205 0.00000
68 1.2715 0.00000
69 1.3386 0.00000
70 1.3869 0.00000
71 1.4587 0.00000
72 1.4671 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
-24.929 0.025 -0.002 0.012 -0.002 7.510 -0.012 0.001
0.025 -24.913 0.001 0.009 -0.002 -0.012 7.503 -0.001
-0.002 0.001 -24.919 0.025 0.013 0.001 -0.001 7.506
0.012 0.009 0.025 -24.943 0.038 -0.005 -0.004 -0.011
-0.002 -0.002 0.013 0.038 -24.928 0.001 0.001 -0.007
7.510 -0.012 0.001 -0.005 0.001 2.444 0.005 -0.001
-0.012 7.503 -0.001 -0.004 0.001 0.005 2.447 0.001
0.001 -0.001 7.506 -0.011 -0.007 -0.001 0.001 2.445
-0.005 -0.004 -0.011 7.517 -0.018 0.002 0.001 0.004
0.001 0.001 -0.007 -0.018 7.510 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.002 0.002 0.002 0.000
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.003 -0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.006 -0.001 0.003 -0.000
0.000 0.005 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 -0.003 -0.133 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.137 -0.007 -0.003 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.001 0.021 0.155 0.039 -0.013
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.002 0.006 -0.002 0.045 -0.122 0.002
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.088 0.008 -0.097 0.053
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.025 0.006 0.032 0.004 0.005 0.001 0.191 -0.013 -0.352 -0.060
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.340 0.009 -0.027 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.125 0.029 0.005 0.012 -0.000 0.015 0.479 0.093 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.013 0.029 0.079 0.042 0.040 0.006 -0.004 0.115 -0.323 0.009
0.003 0.006 0.000 0.006 0.018 0.004 0.035 0.005 0.042 0.115 -0.002 -0.000 -0.298 0.034 -0.285 0.102
0.000 0.002 0.000 0.002 0.000 0.005 0.009 0.012 0.040 -0.002 1.689 0.102 -0.032 -0.048 0.016 0.014
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.006 -0.000 0.102 0.013 -0.004 -0.014 -0.006 0.003
0.075 -0.137 0.021 -0.002 -0.088 0.191 -0.340 0.015 -0.004 -0.298 -0.032 -0.004 3.986 -0.015 0.093 -1.263
-0.003 -0.007 0.155 0.045 0.008 -0.013 0.009 0.479 0.115 0.034 -0.048 -0.014 -0.015 4.028 0.537 0.013
-0.133 -0.003 0.039 -0.122 -0.097 -0.352 -0.027 0.093 -0.323 -0.285 0.016 -0.006 0.093 0.537 3.869 -0.044
-0.043 0.084 -0.013 0.002 0.053 -0.060 0.111 -0.002 0.009 0.102 0.014 0.003 -1.263 0.013 -0.044 0.425
0.002 0.006 -0.093 -0.026 -0.004 0.009 0.006 -0.153 -0.027 -0.006 0.030 0.007 0.013 -1.286 -0.226 -0.002
0.082 0.002 -0.023 0.076 0.058 0.113 0.011 -0.028 0.103 0.090 -0.001 0.004 -0.044 -0.227 -1.247 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3216.76128 1663.13163 2198.29001 -246.79502 -206.33181 -353.85600
Hartree 4561.99530 3093.72775 3552.82554 -185.87079 -131.23750 -341.96383
E(xc) -385.98051 -386.22243 -385.83162 -0.18472 -0.20912 -0.08177
Local -8850.42348 -5844.73560 -6821.99042 428.40738 333.32662 693.51916
n-local -115.19179 -115.66088 -113.32091 0.17573 -0.62440 4.86180
augment 192.92228 194.38217 193.07305 -0.02962 -0.23202 -0.18730
Kinetic 1364.31621 1378.36926 1359.97225 4.03290 5.19361 -2.76317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4928574 -4.9002353 -4.8742357 -0.2641255 -0.1146233 -0.4711007
in kB -1.6581265 -2.3262358 -2.3138933 -0.1253855 -0.0544139 -0.2236405
external PRESSURE = -2.0994186 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
-----------------------------------------------------------------------------------------------
-.232E+02 -.193E+02 0.192E+02 0.231E+02 0.179E+02 -.205E+02 0.353E-01 0.144E+01 0.130E+01 0.292E-01 -.663E-01 0.596E-01
-.251E+02 -.229E+03 0.719E+02 0.189E+02 0.224E+03 -.621E+02 0.619E+01 0.489E+01 -.987E+01 0.364E-02 -.110E-01 0.519E-02
-.387E+02 0.707E+02 -.240E+03 0.318E+02 -.873E+02 0.236E+03 0.696E+01 0.167E+02 0.359E+01 0.296E-02 -.170E-01 0.719E-02
-.246E+03 0.134E+03 0.755E+02 0.261E+03 -.121E+03 -.666E+02 -.145E+02 -.129E+02 -.889E+01 0.215E-02 -.417E-03 0.114E-01
0.924E+02 -.273E+01 -.313E+02 -.682E+02 0.238E+01 0.197E+02 -.243E+02 0.364E+00 0.116E+02 0.551E-02 -.532E-02 -.221E-02
-.198E+03 -.209E+03 0.171E+02 0.201E+03 0.211E+03 -.170E+02 -.284E+01 -.189E+01 -.141E+00 0.147E-01 0.277E-02 0.844E-02
0.966E+02 -.174E+03 0.212E+03 -.989E+02 0.175E+03 -.215E+03 0.235E+01 -.106E+01 0.288E+01 -.952E-02 0.130E-02 -.977E-02
-.240E+03 0.686E+01 -.171E+03 0.244E+03 -.682E+01 0.172E+03 -.320E+01 -.419E-01 -.857E+00 -.215E-01 -.320E-02 -.230E-02
0.661E+02 -.102E+03 -.252E+03 -.682E+02 0.103E+03 0.254E+03 0.217E+01 -.182E+01 -.223E+01 0.176E-01 -.138E-01 -.941E-02
-.972E+02 0.928E+02 0.262E+03 0.970E+02 -.935E+02 -.266E+03 0.245E+00 0.630E+00 0.329E+01 -.181E-02 -.233E-02 0.112E-01
-.663E+02 0.282E+03 -.446E+02 0.657E+02 -.285E+03 0.458E+02 0.586E+00 0.307E+01 -.124E+01 -.152E-02 0.111E-01 0.100E-02
0.188E+03 -.157E+03 -.681E+01 -.190E+03 0.159E+03 0.613E+01 0.149E+01 -.232E+01 0.699E+00 -.141E-02 0.563E-02 -.894E-03
0.137E+03 0.157E+03 -.138E+03 -.138E+03 -.159E+03 0.139E+03 0.554E+00 0.255E+01 -.128E+01 0.457E-02 -.793E-02 0.456E-02
-.161E+02 -.952E+02 -.222E+01 0.152E+02 0.101E+03 0.255E+01 0.902E+00 -.533E+01 -.321E+00 0.143E-02 0.234E-02 0.116E-02
-.666E+02 -.305E+02 -.476E+02 0.692E+02 0.291E+02 0.523E+02 -.254E+01 0.146E+01 -.474E+01 0.190E-02 -.165E-02 0.331E-02
-.742E+02 -.248E+02 0.554E+02 0.777E+02 0.241E+02 -.593E+02 -.351E+01 0.733E+00 0.395E+01 0.292E-02 -.235E-03 -.395E-03
0.286E+02 -.900E+02 0.225E+02 -.298E+02 0.952E+02 -.220E+02 0.122E+01 -.522E+01 -.537E+00 -.137E-02 0.216E-02 -.895E-03
0.726E+02 -.913E+01 0.493E+02 -.775E+02 0.620E+01 -.496E+02 0.487E+01 0.292E+01 0.331E+00 -.203E-02 -.117E-02 -.966E-03
-.184E+02 -.216E+02 0.919E+02 0.209E+02 0.211E+02 -.966E+02 -.246E+01 0.536E+00 0.468E+01 0.101E-03 -.210E-03 -.283E-02
0.858E+02 0.949E+01 -.152E+02 -.903E+02 -.839E+01 0.196E+02 0.445E+01 -.105E+01 -.434E+01 0.190E-02 -.125E-02 0.183E-03
0.235E+02 0.133E+02 0.190E+02 -.235E+02 -.133E+02 -.190E+02 -.295E-01 0.135E-01 0.342E-01 -.936E-04 -.223E-03 0.945E-04
-.848E+02 0.307E+02 0.391E+01 0.879E+02 -.333E+02 -.785E+01 -.304E+01 0.259E+01 0.396E+01 -.352E-02 -.210E-03 0.802E-03
-.628E+02 -.623E+02 -.387E+02 0.647E+02 0.672E+02 0.393E+02 -.193E+01 -.490E+01 -.579E+00 -.271E-02 -.269E-02 0.363E-04
-.448E+02 0.349E+02 -.819E+02 0.457E+02 -.375E+02 0.866E+02 -.957E+00 0.260E+01 -.465E+01 -.297E-02 0.584E-03 -.244E-02
-.788E+00 0.136E+02 -.973E+02 0.151E+01 -.157E+02 0.102E+03 -.722E+00 0.207E+01 -.494E+01 0.161E-02 -.753E-03 -.366E-02
0.604E+02 -.158E+02 -.432E+02 -.659E+02 0.154E+02 0.419E+02 0.546E+01 0.391E+00 0.122E+01 0.469E-02 -.152E-02 0.352E-03
-.709E+01 -.840E+02 -.474E+02 0.831E+01 0.891E+02 0.476E+02 -.122E+01 -.515E+01 -.302E+00 0.137E-02 -.360E-02 -.446E-03
-.328E+02 -.366E+02 0.765E+02 0.335E+02 0.416E+02 -.788E+02 -.656E+00 -.501E+01 0.231E+01 0.311E-03 -.240E-02 0.126E-02
-.653E+02 0.495E+02 0.556E+02 0.695E+02 -.526E+02 -.573E+02 -.416E+01 0.307E+01 0.169E+01 -.620E-03 0.966E-04 0.153E-02
0.391E+02 0.489E+02 0.720E+02 -.436E+02 -.511E+02 -.741E+02 0.453E+01 0.214E+01 0.201E+01 0.993E-03 -.896E-04 0.168E-02
0.436E+02 0.827E+02 0.164E+02 -.481E+02 -.852E+02 -.180E+02 0.449E+01 0.250E+01 0.159E+01 0.125E-02 0.195E-02 0.803E-03
-.158E+02 0.552E+02 -.704E+02 0.156E+02 -.548E+02 0.760E+02 0.206E+00 -.428E+00 -.559E+01 -.365E-03 0.248E-02 -.620E-03
-.620E+02 0.767E+02 0.889E+01 0.662E+02 -.799E+02 -.101E+02 -.418E+01 0.324E+01 0.121E+01 -.103E-02 0.193E-02 0.483E-03
0.151E+02 -.721E+02 0.308E+02 -.129E+02 0.762E+02 -.339E+02 -.225E+01 -.406E+01 0.318E+01 -.133E-03 0.783E-03 0.465E-04
0.810E+02 -.297E+01 0.273E+02 -.854E+02 0.147E+01 -.296E+02 0.444E+01 0.148E+01 0.230E+01 -.991E-03 0.300E-03 -.190E-03
0.447E+02 -.481E+02 -.601E+02 -.462E+02 0.501E+02 0.647E+02 0.140E+01 -.206E+01 -.463E+01 -.474E-03 0.102E-02 0.991E-03
0.335E+02 0.278E+01 -.824E+02 -.344E+02 -.129E+01 0.873E+02 0.860E+00 -.150E+01 -.495E+01 0.528E-03 -.776E-03 0.142E-02
-.872E+01 0.763E+02 -.265E+02 0.124E+02 -.806E+02 0.266E+02 -.370E+01 0.426E+01 -.573E-01 0.172E-02 -.862E-03 0.533E-03
0.753E+02 0.459E+02 0.174E+01 -.798E+02 -.478E+02 -.350E+01 0.458E+01 0.189E+01 0.173E+01 -.255E-03 -.112E-02 0.392E-03
0.329E+03 0.182E+03 0.282E+03 -.330E+03 -.196E+03 -.314E+03 0.604E+00 0.138E+02 0.315E+02 0.121E-01 -.867E-02 -.293E-03
-----------------------------------------------------------------------------------------------
0.175E+02 -.206E+02 -.250E+02 0.455E-12 0.284E-13 0.398E-12 -.176E+02 0.207E+02 0.249E+02 0.609E-01 -.120E+00 0.864E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13875 7.25044 7.14205 0.031362 0.001783 -0.020236
8.45684 9.11846 6.33596 0.009126 -0.006104 -0.007146
8.56349 7.19508 9.15695 0.010823 0.012473 -0.011818
9.47501 5.82952 6.41518 0.001698 0.001794 -0.009575
4.86020 7.24727 8.42486 -0.005728 0.014409 0.030385
9.69437 9.84000 6.53631 0.003177 -0.004390 -0.007196
7.65859 9.57892 5.21902 0.007789 -0.000204 -0.013346
9.98700 7.22928 9.47104 0.019642 0.002194 0.010406
7.76664 7.93876 10.11966 0.010205 0.004400 -0.014224
9.48082 5.74453 4.96010 0.028500 -0.045497 -0.006322
9.29300 4.52153 7.03641 0.014138 -0.014340 -0.022669
3.96061 8.33962 8.29062 -0.028071 0.000498 0.011241
4.38574 6.18057 9.23837 -0.044478 0.009043 0.012033
9.50252 10.92883 6.59763 -0.002870 0.003600 0.012290
10.18362 9.53437 7.47278 0.005026 -0.009895 -0.006893
10.42044 9.68535 5.70977 0.005132 0.016701 -0.004881
7.41748 10.65380 5.33485 -0.009109 -0.003356 0.000585
6.71788 9.01294 5.16352 0.007332 -0.011785 -0.015913
8.18316 9.46700 4.24649 0.006221 0.012599 -0.011734
5.73520 6.82922 7.09812 0.002204 0.044172 0.054633
2.84087 5.76144 5.65804 -0.043057 0.024836 0.053537
10.56906 6.72368 8.68567 0.019209 -0.004405 0.020037
10.38354 8.26126 9.58631 0.014062 -0.007191 0.017267
10.17576 6.70225 10.42586 -0.011639 0.000034 0.013000
7.92467 7.51308 11.12948 -0.002825 -0.000545 -0.017428
6.69625 7.86147 9.87454 0.003276 -0.001625 -0.031941
8.03073 9.01669 10.17754 -0.001732 0.001360 -0.012718
9.60447 6.74457 4.51839 0.025604 0.011424 -0.015572
10.32649 5.11602 4.62505 0.012938 0.001883 -0.000533
8.55086 5.29896 4.54917 0.027395 -0.005254 -0.020477
8.36777 4.00728 6.70150 0.020591 -0.016526 -0.010545
9.25256 4.61931 8.13135 0.013665 -0.011086 -0.006169
10.14611 3.86592 6.78159 0.017536 -0.004056 -0.011112
4.40310 9.13382 7.67215 -0.016792 0.003676 0.015215
3.00662 8.01684 7.80763 -0.007165 -0.016989 -0.011352
3.66602 8.76659 9.27491 -0.052999 -0.001263 -0.000843
4.19988 6.50958 10.28566 -0.055409 -0.013726 -0.000866
5.10949 5.35377 9.25231 -0.007336 -0.004519 0.018592
3.40748 5.78890 8.87302 -0.007717 -0.002458 -0.023434
6.43260 6.64477 6.37526 -0.019724 0.018330 0.045721
-----------------------------------------------------------------------------------
total drift: -0.008576 -0.012897 0.003275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5907344461 eV
energy without entropy= -204.4827957607 energy(sigma->0) = -204.55475488
d Force =-0.2478621E-02[-0.249E-02,-0.247E-02] d Energy =-0.2446920E-02-0.317E-04
d Force =-0.1922785E+01[-0.192E+01,-0.193E+01] d Ewald =-0.1922785E+01-0.248E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.199E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.2342
eigenvalue spectrum of G is 40.3871 40.3871 23.7212 23.7212 6.4003 4.7467 4.7467 1.8084 1.8084 1.7002
1.7002 1.2482 0.0434 0.2960 0.7971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1578880E-01 (-0.3705818E+00)
number of electron 98.0000012 magnetization
augmentation part 10.3272117 magnetization
free energy = -0.204574939799E+03 energy without entropy= -0.204467937780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1729186E-01 (-0.1875982E-01)
number of electron 98.0000012 magnetization
augmentation part 10.3474213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1241
0.1241
free energy = -0.204592231655E+03 energy without entropy= -0.204477369662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1319813E-01 (-0.1977030E-01)
number of electron 98.0000012 magnetization
augmentation part 10.3181628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
0.5936 0.0685
free energy = -0.204579033525E+03 energy without entropy= -0.204470048055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6298408E-02 (-0.3805867E-02)
number of electron 98.0000011 magnetization
augmentation part 10.3412683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
0.9072 0.1161 0.0656
free energy = -0.204585331933E+03 energy without entropy= -0.204496189326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4997137E-02 (-0.1156851E-02)
number of electron 98.0000012 magnetization
augmentation part 10.3271982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4427
1.0303 0.5622 0.0647 0.1136
free energy = -0.204580334796E+03 energy without entropy= -0.204472610952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1101028E-02 (-0.4737913E-03)
number of electron 98.0000012 magnetization
augmentation part 10.3283588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.0372 0.9561 0.2568 0.0648 0.1131
free energy = -0.204581435824E+03 energy without entropy= -0.204471407551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3820728E-04 (-0.1676039E-03)
number of electron 98.0000012 magnetization
augmentation part 10.3287419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7513
2.2684 0.9898 0.8142 0.0648 0.1131 0.2573
free energy = -0.204581397617E+03 energy without entropy= -0.204472024330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1608333E-03 (-0.5013098E-04)
number of electron 98.0000012 magnetization
augmentation part 10.3287558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.3196 0.9979 0.9212 0.0648 0.1131 0.2560 0.2873
free energy = -0.204581558450E+03 energy without entropy= -0.204472328374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3166952E-04 (-0.2194075E-04)
number of electron 98.0000012 magnetization
augmentation part 10.3289303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
2.3168 1.0938 1.0938 0.7732 0.0648 0.1131 0.2572 0.2816
free energy = -0.204581526781E+03 energy without entropy= -0.204472399879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8312903E-05 (-0.1630100E-05)
number of electron 98.0000012 magnetization
augmentation part 10.3289303 magnetization
free energy = -0.204581535093E+03 energy without entropy= -0.204472361123E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8387 2 -72.8950 3 -72.7512 4 -72.7450 5 -72.9929
6 -58.8307 7 -58.6298 8 -58.6865 9 -58.5840 10 -58.6039
11 -58.5843 12 -58.8103 13 -58.7918 14 -41.4925 15 -41.7206
16 -41.4020 17 -41.3443 18 -41.3596 19 -41.2773 20 -41.9687
21 -39.6185 22 -41.5226 23 -41.2965 24 -41.3669 25 -41.3107
26 -41.3664 27 -41.1924 28 -41.4962 29 -41.3535 30 -41.1629
31 -41.1842 32 -41.4314 33 -41.3693 34 -41.5260 35 -41.6691
36 -41.7495 37 -41.7574 38 -41.4829 39 -41.6557 40 -78.8886
E-fermi : -4.4397 XC(G=0): -1.3443 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7010 2.00000
2 -25.4815 2.00000
3 -25.4363 2.00000
4 -25.3054 2.00000
5 -25.2078 2.00000
6 -22.5088 2.00000
7 -21.9992 2.00000
8 -21.7418 2.00000
9 -21.6378 2.00000
10 -21.4906 2.00000
11 -17.2217 2.00000
12 -17.1355 2.00000
13 -17.0069 2.00000
14 -16.9225 2.00000
15 -14.8953 2.00000
16 -14.4266 2.00000
17 -14.3810 2.00000
18 -14.3534 2.00000
19 -12.3453 2.00000
20 -11.2410 2.00000
21 -11.1361 2.00000
22 -10.9370 2.00000
23 -10.7644 2.00000
24 -10.7241 2.00000
25 -10.6487 2.00000
26 -10.5840 2.00000
27 -10.4875 2.00000
28 -10.4181 2.00000
29 -10.3928 2.00000
30 -10.2484 2.00000
31 -9.7722 2.00000
32 -9.1220 2.00000
33 -9.0520 2.00000
34 -9.0099 2.00000
35 -8.9739 2.00000
36 -8.8714 2.00000
37 -8.6341 2.00000
38 -8.5709 2.00000
39 -8.4599 2.00000
40 -8.3675 2.00000
41 -7.5174 2.00000
42 -7.2562 2.00000
43 -7.0857 2.00000
44 -5.9486 2.00000
45 -5.6942 2.00000
46 -4.8580 2.01177
47 -4.6042 1.99106
48 -4.5435 1.76066
49 -4.4818 1.34720
50 -4.4266 0.88932
51 -1.2792 -0.00000
52 -0.4061 -0.00000
53 0.0080 -0.00000
54 0.1138 -0.00000
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62 0.9525 0.00000
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67 1.2400 0.00000
68 1.2906 0.00000
69 1.3492 0.00000
70 1.3931 0.00000
71 1.4643 0.00000
72 1.4791 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3212.88011 1662.52832 2208.44825 -244.15941 -206.09884 -347.24356
Hartree 4558.56564 3094.37843 3561.38137 -184.08339 -130.88538 -336.24037
E(xc) -385.97411 -386.21462 -385.81112 -0.18238 -0.20988 -0.08093
Local -8842.99741 -5844.98249 -6840.61089 424.14156 332.63664 681.15722
n-local -115.22622 -115.71182 -113.23356 0.19266 -0.59611 4.97284
augment 192.91478 194.39774 193.05370 -0.04451 -0.22605 -0.20428
Kinetic 1364.17437 1378.59106 1359.73949 3.89531 5.24683 -2.85639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5549692 -4.9055205 -4.9248923 -0.2401498 -0.1327796 -0.4954699
in kB -1.6876122 -2.3287448 -2.3379410 -0.1140037 -0.0630330 -0.2352091
external PRESSURE = -2.1180993 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
-----------------------------------------------------------------------------------------------
-.218E+02 -.195E+02 0.152E+02 0.219E+02 0.181E+02 -.166E+02 -.927E-02 0.141E+01 0.138E+01 -.131E-01 0.701E-02 0.142E-01
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0.390E+02 0.490E+02 0.721E+02 -.435E+02 -.512E+02 -.741E+02 0.453E+01 0.214E+01 0.201E+01 -.609E-03 0.619E-05 -.123E-03
0.436E+02 0.827E+02 0.163E+02 -.480E+02 -.853E+02 -.179E+02 0.449E+01 0.250E+01 0.159E+01 -.978E-03 -.322E-03 0.972E-03
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0.152E+02 -.722E+02 0.307E+02 -.130E+02 0.763E+02 -.339E+02 -.225E+01 -.406E+01 0.318E+01 0.131E-03 -.116E-02 0.504E-03
0.812E+02 -.325E+01 0.271E+02 -.857E+02 0.177E+01 -.294E+02 0.446E+01 0.146E+01 0.229E+01 0.718E-03 -.588E-03 -.190E-03
0.446E+02 -.481E+02 -.603E+02 -.460E+02 0.502E+02 0.649E+02 0.137E+01 -.206E+01 -.464E+01 0.686E-03 -.491E-03 -.456E-03
0.332E+02 0.257E+01 -.825E+02 -.341E+02 -.107E+01 0.875E+02 0.823E+00 -.152E+01 -.495E+01 0.673E-03 0.224E-04 -.899E-03
-.861E+01 0.764E+02 -.265E+02 0.123E+02 -.806E+02 0.266E+02 -.369E+01 0.425E+01 -.535E-01 0.431E-04 0.939E-03 -.523E-03
0.754E+02 0.459E+02 0.127E+01 -.800E+02 -.478E+02 -.298E+01 0.460E+01 0.190E+01 0.169E+01 0.699E-03 0.239E-03 -.666E-03
0.329E+03 0.181E+03 0.285E+03 -.329E+03 -.195E+03 -.317E+03 0.372E+00 0.135E+02 0.316E+02 -.338E-02 0.250E-02 -.452E-02
-----------------------------------------------------------------------------------------------
0.177E+02 -.205E+02 -.252E+02 0.568E-13 0.199E-12 0.114E-12 -.177E+02 0.205E+02 0.251E+02 -.404E-01 -.181E-02 0.353E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13138 7.25157 7.14754 0.058213 -0.002993 -0.020157
8.45219 9.11917 6.34010 0.016828 -0.002296 -0.011626
8.56238 7.19439 9.16134 0.018103 0.008250 -0.017072
9.46842 5.83042 6.41821 0.004704 0.007203 -0.004406
4.86451 7.24302 8.41490 -0.018137 0.022625 0.024970
9.69180 9.83812 6.53708 0.001954 0.003786 -0.006395
7.65617 9.57831 5.22106 0.002656 0.004990 -0.008749
9.98758 7.23073 9.47132 0.000273 0.006986 0.020505
7.76854 7.93883 10.12630 0.010596 0.005264 -0.024039
9.47370 5.74698 4.96328 0.029323 -0.019226 -0.019342
9.28839 4.52219 7.03922 0.006707 -0.003649 -0.014450
3.96783 8.33878 8.28607 -0.035962 0.007490 0.017788
4.39234 6.18038 9.23473 -0.007066 -0.028070 0.026015
9.50295 10.92791 6.59458 -0.003888 -0.002596 0.013187
10.18106 9.53459 7.47409 0.006246 -0.011399 -0.005273
10.41667 9.67933 5.71015 0.003423 0.013670 -0.003190
7.41830 10.65435 5.33382 -0.010080 -0.006321 -0.000883
6.71422 9.01454 5.16660 0.004062 -0.012663 -0.017635
8.18098 9.46229 4.24918 0.008609 0.011325 -0.012077
5.73195 6.82325 7.08398 0.011522 0.047763 0.039968
2.84533 5.75328 5.64039 -0.039080 0.023382 0.049990
10.56867 6.72582 8.68496 0.016552 -0.006356 0.017484
10.38299 8.26337 9.58625 0.010309 -0.012451 0.012806
10.17837 6.70422 10.42634 -0.011107 0.001591 0.002676
7.92862 7.51245 11.13536 -0.005582 -0.002392 -0.014392
6.69759 7.86259 9.88335 0.006500 0.000290 -0.028103
8.03450 9.01627 10.18401 -0.005204 0.002011 -0.013115
9.59558 6.74840 4.52211 0.022924 -0.011411 -0.003320
10.31987 5.12029 4.62618 0.014129 -0.000031 0.002985
8.54401 5.30113 4.55228 0.024780 -0.006306 -0.019543
8.36346 4.00747 6.70437 0.019153 -0.019539 -0.011009
9.24758 4.62062 8.13441 0.014978 -0.014926 -0.015708
10.14172 3.86714 6.78462 0.022718 -0.006548 -0.013523
4.41096 9.13261 7.66784 -0.016994 0.007123 0.009556
3.01032 8.02164 7.80660 -0.001370 -0.016790 -0.007258
3.67890 8.76490 9.27263 -0.048077 -0.002524 -0.004371
4.21425 6.51366 10.28197 -0.057070 -0.012266 0.001634
5.11643 5.35261 9.24781 -0.029821 0.011426 0.018996
3.41210 5.78724 8.87786 -0.014871 0.000624 -0.025009
6.43309 6.64686 6.36223 -0.030954 0.014956 0.062085
-----------------------------------------------------------------------------------
total drift: 0.002514 -0.012514 0.005029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5815350934 eV
energy without entropy= -204.4723611228 energy(sigma->0) = -204.54514377
d Force =-0.9184533E-02[-0.935E-02,-0.902E-02] d Energy =-0.9199353E-02 0.148E-04
d Force =-0.5673751E+01[-0.562E+01,-0.573E+01] d Ewald =-0.5673737E+01-0.141E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.210E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.1941
eigenvalue spectrum of G is 41.7396 41.7396 14.1279 14.1279 6.4424 4.4814 4.3699 4.3699 1.6224 1.6224
1.3515 0.5088 0.5088 0.0517 0.8475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2176649E-01 (-0.6099800E+00)
number of electron 98.0000048 magnetization
augmentation part 10.3261234 magnetization
free energy = -0.204559760290E+03 energy without entropy= -0.204453319229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4733636E-01 (-0.5053797E-01)
number of electron 98.0000050 magnetization
augmentation part 10.3613280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1075
0.1075
free energy = -0.204607096650E+03 energy without entropy= -0.204500579018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4595816E-01 (-0.4919368E-01)
number of electron 98.0000049 magnetization
augmentation part 10.3140596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2547
0.4378 0.0715
free energy = -0.204561138494E+03 energy without entropy= -0.204447245947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1314074E-01 (-0.5253083E-02)
number of electron 98.0000048 magnetization
augmentation part 10.3424145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3700
0.9267 0.1154 0.0678
free energy = -0.204574279231E+03 energy without entropy= -0.204486334356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5999591E-02 (-0.1446646E-02)
number of electron 98.0000049 magnetization
augmentation part 10.3267977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4500
1.0926 0.5256 0.0671 0.1148
free energy = -0.204568279639E+03 energy without entropy= -0.204460329668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9396574E-03 (-0.5264603E-03)
number of electron 98.0000049 magnetization
augmentation part 10.3278953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.0284 0.9529 0.0672 0.1142 0.2697
free energy = -0.204569219297E+03 energy without entropy= -0.204458133449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7891172E-04 (-0.2360254E-03)
number of electron 98.0000049 magnetization
augmentation part 10.3282960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
2.2969 1.0311 0.8881 0.0672 0.1142 0.2680
free energy = -0.204569140385E+03 energy without entropy= -0.204458445718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2000804E-03 (-0.3495976E-04)
number of electron 98.0000049 magnetization
augmentation part 10.3285716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
2.3053 0.9693 0.9693 0.0672 0.1142 0.2677 0.4534
free energy = -0.204569340466E+03 energy without entropy= -0.204458789212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.4827325E-07 (-0.1045851E-04)
number of electron 98.0000049 magnetization
augmentation part 10.3285752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
2.3151 1.1201 1.1201 0.7971 0.0672 0.1142 0.2682 0.3040
free energy = -0.204569340417E+03 energy without entropy= -0.204458917936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2046025E-05 (-0.3036173E-05)
number of electron 98.0000049 magnetization
augmentation part 10.3285752 magnetization
free energy = -0.204569342463E+03 energy without entropy= -0.204458864607E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8410 2 -72.8950 3 -72.7498 4 -72.7459 5 -72.9922
6 -58.8289 7 -58.6253 8 -58.6852 9 -58.5885 10 -58.6012
11 -58.5857 12 -58.8092 13 -58.7924 14 -41.4921 15 -41.7192
16 -41.4006 17 -41.3434 18 -41.3545 19 -41.2737 20 -41.9690
21 -39.6205 22 -41.5173 23 -41.2988 24 -41.3658 25 -41.3091
26 -41.3769 27 -41.1970 28 -41.4956 29 -41.3543 30 -41.1618
31 -41.1878 32 -41.4332 33 -41.3675 34 -41.5288 35 -41.6709
36 -41.7492 37 -41.7538 38 -41.4910 39 -41.6608 40 -78.8860
E-fermi : -4.4406 XC(G=0): -1.3403 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7022 2.00000
2 -25.4839 2.00000
3 -25.4352 2.00000
4 -25.3099 2.00000
5 -25.2082 2.00000
6 -22.5100 2.00000
7 -21.9968 2.00000
8 -21.7423 2.00000
9 -21.6376 2.00000
10 -21.4878 2.00000
11 -17.2254 2.00000
12 -17.1323 2.00000
13 -17.0056 2.00000
14 -16.9221 2.00000
15 -14.8939 2.00000
16 -14.4262 2.00000
17 -14.3835 2.00000
18 -14.3530 2.00000
19 -12.3435 2.00000
20 -11.2419 2.00000
21 -11.1348 2.00000
22 -10.9376 2.00000
23 -10.7630 2.00000
24 -10.7255 2.00000
25 -10.6462 2.00000
26 -10.5835 2.00000
27 -10.4854 2.00000
28 -10.4184 2.00000
29 -10.3914 2.00000
30 -10.2490 2.00000
31 -9.7665 2.00000
32 -9.1249 2.00000
33 -9.0508 2.00000
34 -9.0106 2.00000
35 -8.9746 2.00000
36 -8.8719 2.00000
37 -8.6387 2.00000
38 -8.5674 2.00000
39 -8.4585 2.00000
40 -8.3677 2.00000
41 -7.5164 2.00000
42 -7.2519 2.00000
43 -7.0930 2.00000
44 -5.9471 2.00000
45 -5.6903 2.00000
46 -4.8554 2.01250
47 -4.6062 1.99370
48 -4.5433 1.75505
49 -4.4791 1.31931
50 -4.4310 0.91945
51 -1.2911 -0.00000
52 -0.4054 -0.00000
53 0.0060 -0.00000
54 0.1139 -0.00000
55 0.1552 -0.00000
56 0.3046 -0.00000
57 0.3786 -0.00000
58 0.5895 -0.00000
59 0.7023 -0.00000
60 0.7496 -0.00000
61 0.8338 -0.00000
62 0.9538 0.00000
63 0.9683 0.00000
64 0.9998 0.00000
65 1.0714 0.00000
66 1.0887 0.00000
67 1.2428 0.00000
68 1.2927 0.00000
69 1.3500 0.00000
70 1.3940 0.00000
71 1.4667 0.00000
72 1.4842 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
-24.937 0.028 -0.002 0.012 -0.002 7.514 -0.014 0.001
0.028 -24.916 0.001 0.009 -0.002 -0.014 7.504 -0.001
-0.002 0.001 -24.922 0.026 0.014 0.001 -0.001 7.508
0.012 0.009 0.026 -24.947 0.041 -0.006 -0.004 -0.012
-0.002 -0.002 0.014 0.041 -24.935 0.001 0.001 -0.007
7.514 -0.014 0.001 -0.006 0.001 2.442 0.006 -0.001
-0.014 7.504 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.508 -0.012 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.012 7.519 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.513 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
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0.003 -0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
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-0.000 2.003 0.000 -0.000 0.001 -0.003 0.016 -0.001 0.001 0.006 0.002 0.001 -0.139 -0.008 -0.005 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.001 0.001 0.001 0.019 0.151 0.035 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.003 0.045 -0.127 0.002
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.087 0.007 -0.093 0.053
0.018 -0.003 -0.000 0.006 0.002 0.106 -0.024 0.007 0.033 0.003 0.005 0.001 0.192 -0.016 -0.346 -0.060
-0.003 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.005 -0.032 0.111
-0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.006 0.015 -0.000 0.011 0.474 0.084 -0.001
0.006 0.001 0.003 0.016 0.006 0.033 0.013 0.030 0.081 0.043 0.043 0.007 -0.009 0.110 -0.331 0.011
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.113 -0.002 -0.000 -0.295 0.032 -0.277 0.100
0.000 0.002 0.001 0.002 0.000 0.005 0.009 0.015 0.043 -0.002 1.689 0.102 -0.031 -0.055 0.021 0.014
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.076 -0.139 0.019 -0.003 -0.087 0.192 -0.341 0.011 -0.009 -0.295 -0.031 -0.004 3.964 -0.007 0.092 -1.255
-0.005 -0.008 0.151 0.045 0.007 -0.016 0.005 0.474 0.110 0.032 -0.055 -0.016 -0.007 4.045 0.576 0.009
-0.131 -0.005 0.035 -0.127 -0.093 -0.346 -0.032 0.084 -0.331 -0.277 0.021 -0.005 0.092 0.576 3.829 -0.043
-0.044 0.085 -0.012 0.002 0.053 -0.060 0.111 -0.001 0.011 0.100 0.014 0.003 -1.255 0.009 -0.043 0.421
0.003 0.007 -0.090 -0.025 -0.003 0.010 0.008 -0.151 -0.026 -0.005 0.034 0.007 0.009 -1.294 -0.241 -0.001
0.081 0.003 -0.021 0.079 0.056 0.111 0.012 -0.025 0.105 0.087 -0.004 0.003 -0.043 -0.241 -1.231 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3207.39225 1664.26180 2220.94944 -241.34139 -205.96936 -339.04675
Hartree 4553.96201 3097.10592 3572.01841 -181.88896 -130.82408 -329.05639
E(xc) -385.98407 -386.22061 -385.80362 -0.18125 -0.21048 -0.08126
Local -8832.76951 -5849.58303 -6863.70831 419.29287 332.33370 665.77198
n-local -115.28466 -115.77002 -113.15804 0.19699 -0.57447 5.09674
augment 192.90394 194.40939 193.03308 -0.05814 -0.22040 -0.22376
Kinetic 1364.14616 1378.83651 1359.61055 3.73997 5.33999 -3.01911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5260163 -4.8521764 -4.9506227 -0.2399112 -0.1250989 -0.5585509
in kB -1.6738677 -2.3034213 -2.3501557 -0.1138905 -0.0593868 -0.2651548
external PRESSURE = -2.1091482 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
-----------------------------------------------------------------------------------------------
-.207E+02 -.201E+02 0.105E+02 0.208E+02 0.187E+02 -.120E+02 -.403E-01 0.137E+01 0.145E+01 -.204E-01 0.135E-01 0.175E-01
-.248E+02 -.231E+03 0.701E+02 0.185E+02 0.226E+03 -.601E+02 0.633E+01 0.480E+01 -.100E+02 -.650E-02 0.145E-02 0.748E-02
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-.246E+03 0.134E+03 0.752E+02 0.261E+03 -.121E+03 -.663E+02 -.143E+02 -.129E+02 -.891E+01 -.147E-01 0.284E-02 0.671E-02
0.962E+02 0.257E-01 -.283E+02 -.722E+02 -.623E+00 0.163E+02 -.240E+02 0.616E+00 0.120E+02 0.124E-03 -.380E-02 -.529E-02
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0.189E+03 -.157E+03 -.773E+01 -.190E+03 0.159E+03 0.709E+01 0.147E+01 -.234E+01 0.658E+00 0.486E-02 -.337E-02 -.357E-02
0.138E+03 0.157E+03 -.139E+03 -.138E+03 -.159E+03 0.140E+03 0.566E+00 0.252E+01 -.130E+01 0.507E-02 -.261E-03 -.509E-02
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0.281E+02 -.902E+02 0.230E+02 -.293E+02 0.954E+02 -.225E+02 0.118E+01 -.523E+01 -.497E+00 -.416E-03 -.259E-03 0.597E-03
0.727E+02 -.972E+01 0.492E+02 -.776E+02 0.680E+01 -.496E+02 0.489E+01 0.290E+01 0.319E+00 -.156E-03 0.184E-03 0.112E-02
-.185E+02 -.212E+02 0.920E+02 0.210E+02 0.206E+02 -.967E+02 -.246E+01 0.584E+00 0.468E+01 -.206E-03 0.268E-03 0.296E-03
0.868E+02 0.112E+02 -.140E+02 -.913E+02 -.102E+02 0.184E+02 0.450E+01 -.946E+00 -.432E+01 -.122E-02 0.449E-04 0.122E-02
0.234E+02 0.133E+02 0.189E+02 -.234E+02 -.133E+02 -.189E+02 -.283E-01 0.124E-01 0.323E-01 -.103E-03 0.628E-03 0.192E-02
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-.629E+02 -.624E+02 -.385E+02 0.648E+02 0.673E+02 0.391E+02 -.192E+01 -.491E+01 -.571E+00 -.896E-03 -.136E-03 0.245E-03
-.453E+02 0.348E+02 -.817E+02 0.463E+02 -.374E+02 0.864E+02 -.985E+00 0.259E+01 -.465E+01 -.998E-03 0.639E-03 -.329E-04
-.115E+01 0.138E+02 -.972E+02 0.189E+01 -.158E+02 0.102E+03 -.748E+00 0.208E+01 -.493E+01 -.102E-03 0.396E-03 -.137E-02
0.607E+02 -.159E+02 -.436E+02 -.662E+02 0.155E+02 0.424E+02 0.547E+01 0.375E+00 0.118E+01 -.192E-03 -.552E-03 -.967E-04
-.745E+01 -.839E+02 -.475E+02 0.870E+01 0.891E+02 0.478E+02 -.125E+01 -.516E+01 -.306E+00 -.253E-06 -.109E-02 0.212E-03
-.326E+02 -.366E+02 0.766E+02 0.333E+02 0.416E+02 -.789E+02 -.623E+00 -.501E+01 0.229E+01 -.565E-03 0.131E-02 -.593E-03
-.654E+02 0.493E+02 0.559E+02 0.696E+02 -.523E+02 -.576E+02 -.417E+01 0.304E+01 0.172E+01 0.798E-03 -.758E-03 -.128E-02
0.389E+02 0.492E+02 0.721E+02 -.434E+02 -.514E+02 -.741E+02 0.453E+01 0.215E+01 0.201E+01 -.113E-02 0.127E-03 -.235E-03
0.435E+02 0.828E+02 0.164E+02 -.479E+02 -.853E+02 -.180E+02 0.448E+01 0.250E+01 0.160E+01 -.151E-02 -.455E-03 0.133E-02
-.158E+02 0.553E+02 -.704E+02 0.156E+02 -.549E+02 0.760E+02 0.214E+00 -.431E+00 -.558E+01 -.148E-02 -.938E-04 0.132E-02
-.621E+02 0.766E+02 0.888E+01 0.663E+02 -.798E+02 -.101E+02 -.419E+01 0.323E+01 0.121E+01 -.711E-04 -.153E-02 0.937E-03
0.153E+02 -.723E+02 0.306E+02 -.130E+02 0.764E+02 -.337E+02 -.226E+01 -.406E+01 0.317E+01 0.567E-04 -.145E-02 0.409E-03
0.814E+02 -.365E+01 0.269E+02 -.859E+02 0.222E+01 -.291E+02 0.448E+01 0.142E+01 0.228E+01 0.813E-03 -.886E-03 -.526E-03
0.444E+02 -.481E+02 -.605E+02 -.458E+02 0.501E+02 0.652E+02 0.134E+01 -.205E+01 -.466E+01 0.761E-03 -.534E-03 -.704E-03
0.329E+02 0.223E+01 -.826E+02 -.338E+02 -.694E+00 0.876E+02 0.785E+00 -.155E+01 -.494E+01 0.765E-03 -.168E-03 -.116E-02
-.855E+01 0.765E+02 -.265E+02 0.122E+02 -.807E+02 0.266E+02 -.370E+01 0.425E+01 -.516E-01 -.197E-03 0.104E-02 -.776E-03
0.756E+02 0.460E+02 0.656E+00 -.802E+02 -.479E+02 -.233E+01 0.461E+01 0.192E+01 0.165E+01 0.809E-03 0.133E-03 -.112E-02
0.327E+03 0.180E+03 0.289E+03 -.327E+03 -.194E+03 -.321E+03 0.952E-01 0.132E+02 0.318E+02 -.479E-02 0.372E-02 -.289E-02
-----------------------------------------------------------------------------------------------
0.178E+02 -.203E+02 -.254E+02 0.227E-12 0.256E-12 0.227E-12 -.177E+02 0.203E+02 0.253E+02 -.679E-01 0.985E-02 0.420E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12403 7.25315 7.15405 0.078340 -0.006596 -0.037239
8.44620 9.12097 6.34540 0.014571 -0.002289 -0.016913
8.56044 7.19371 9.16702 0.010475 0.010266 -0.019793
9.46120 5.83160 6.42307 0.013040 0.008193 -0.011025
4.86893 7.23664 8.40035 -0.017935 0.014801 0.029427
9.68848 9.83607 6.53809 0.011099 0.006239 -0.006918
7.65241 9.57796 5.22364 0.013938 0.005400 -0.011687
9.98706 7.23326 9.47142 0.004885 -0.015695 0.006482
7.77145 7.93935 10.13544 0.002762 -0.015645 -0.016571
9.46401 5.75053 4.96778 0.034076 -0.020976 -0.009436
9.28191 4.52297 7.04315 0.016983 -0.006222 -0.023931
3.97745 8.33760 8.27936 -0.047378 -0.000141 0.011563
4.40205 6.17865 9.22955 -0.020118 -0.003316 0.037363
9.50433 10.92683 6.59104 -0.006609 -0.000641 0.014327
10.17755 9.53439 7.47574 0.007462 -0.010489 -0.004446
10.41174 9.67112 5.71076 0.002095 0.013585 -0.000001
7.41882 10.65534 5.33144 -0.012194 -0.004163 0.000933
6.70895 9.01708 5.17068 -0.001716 -0.016057 -0.017501
8.17764 9.45594 4.25251 0.006687 0.011135 -0.007325
5.72999 6.81733 7.06711 0.001928 0.052608 0.038973
2.84916 5.74360 5.61960 -0.034857 0.022046 0.046496
10.56672 6.72861 8.68317 0.006568 0.000541 0.026574
10.38128 8.26602 9.58482 0.011653 0.000052 0.012781
10.18185 6.70709 10.42580 -0.011514 0.001496 0.003164
7.93458 7.51088 11.14345 -0.009324 0.002296 -0.020902
6.69940 7.86525 9.89721 0.009298 0.001900 -0.028585
8.04027 9.01557 10.19379 -0.005221 0.013751 -0.014503
9.58187 6.75309 4.52832 0.023736 -0.009510 -0.004340
10.31101 5.12697 4.62734 0.016522 -0.002773 0.005225
8.53464 5.30313 4.55840 0.018897 -0.007357 -0.020697
8.35789 4.00776 6.70665 0.016042 -0.019628 -0.010340
9.23984 4.62096 8.13818 0.014871 -0.015156 -0.011028
10.13602 3.86799 6.78913 0.013877 0.002087 -0.011707
4.42253 9.13080 7.66209 -0.016470 0.013496 0.004817
3.01620 8.02853 7.80237 0.001556 -0.015311 -0.000655
3.69555 8.76076 9.26860 -0.051189 0.007784 0.007756
4.23215 6.51933 10.27598 -0.055336 -0.018016 -0.000005
5.12584 5.35146 9.24201 -0.019827 -0.005083 0.019831
3.41932 5.78339 8.88323 -0.019955 0.001384 -0.024237
6.43491 6.65002 6.34737 -0.021718 0.006002 0.064076
-----------------------------------------------------------------------------------
total drift: 0.026150 -0.018788 -0.001502
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5693424633 eV
energy without entropy= -204.4588646073 energy(sigma->0) = -204.53251651
d Force =-0.1223392E-01[-0.126E-01,-0.118E-01] d Energy =-0.1219263E-01-0.413E-04
d Force =-0.8746830E+01[-0.866E+01,-0.883E+01] d Ewald =-0.8746821E+01-0.897E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.232E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.9115
eigenvalue spectrum of G is 37.9289 37.9289 14.4011 9.5982 9.5982 8.9635 4.4239 4.4239 1.4639 1.4639
0.0499 0.6766 0.6766 1.1704 0.9051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3138507E-02 (-0.3532063E-01)
number of electron 98.0000057 magnetization
augmentation part 10.3283054 magnetization
free energy = -0.204566201910E+03 energy without entropy= -0.204455831854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1283344E-02 (-0.1428495E-02)
number of electron 98.0000058 magnetization
augmentation part 10.3330277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
0.1359
free energy = -0.204567485254E+03 energy without entropy= -0.204453621618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9617227E-03 (-0.1411765E-02)
number of electron 98.0000057 magnetization
augmentation part 10.3251338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3586
0.6500 0.0672
free energy = -0.204566523532E+03 energy without entropy= -0.204455678745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6603412E-03 (-0.3891005E-03)
number of electron 98.0000057 magnetization
augmentation part 10.3324405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3687
0.9332 0.0642 0.1086
free energy = -0.204567183873E+03 energy without entropy= -0.204462208151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5580889E-03 (-0.1194314E-03)
number of electron 98.0000057 magnetization
augmentation part 10.3279982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5060
1.0598 0.7945 0.0632 0.1062
free energy = -0.204566625784E+03 energy without entropy= -0.204456031515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2260812E-03 (-0.6359504E-04)
number of electron 98.0000057 magnetization
augmentation part 10.3284379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
2.0573 0.9998 0.0632 0.1060 0.2592
free energy = -0.204566851865E+03 energy without entropy= -0.204455531173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1519338E-04 (-0.2670874E-04)
number of electron 98.0000057 magnetization
augmentation part 10.3284876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
2.2738 0.9955 0.8269 0.0632 0.1060 0.2619
free energy = -0.204566836672E+03 energy without entropy= -0.204455965244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1977758E-04 (-0.3398775E-05)
number of electron 98.0000057 magnetization
augmentation part 10.3284969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.3021 0.9758 0.9758 0.0632 0.1060 0.2605 0.2854
free energy = -0.204566856449E+03 energy without entropy= -0.204455945824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.8665675E-06 (-0.1144523E-05)
number of electron 98.0000057 magnetization
augmentation part 10.3284969 magnetization
free energy = -0.204566855583E+03 energy without entropy= -0.204456050649E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8426 2 -72.8943 3 -72.7514 4 -72.7463 5 -72.9916
6 -58.8288 7 -58.6237 8 -58.6867 9 -58.5907 10 -58.6019
11 -58.5874 12 -58.8086 13 -58.7925 14 -41.4917 15 -41.7211
16 -41.4016 17 -41.3415 18 -41.3525 19 -41.2738 20 -41.9659
21 -39.6215 22 -41.5201 23 -41.2969 24 -41.3667 25 -41.3108
26 -41.3803 27 -41.1957 28 -41.4964 29 -41.3539 30 -41.1607
31 -41.1887 32 -41.4354 33 -41.3695 34 -41.5297 35 -41.6723
36 -41.7470 37 -41.7555 38 -41.4901 39 -41.6613 40 -78.8863
E-fermi : -4.4411 XC(G=0): -1.3429 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7031 2.00000
2 -25.4854 2.00000
3 -25.4358 2.00000
4 -25.3120 2.00000
5 -25.2091 2.00000
6 -22.5100 2.00000
7 -21.9958 2.00000
8 -21.7422 2.00000
9 -21.6376 2.00000
10 -21.4879 2.00000
11 -17.2249 2.00000
12 -17.1315 2.00000
13 -17.0063 2.00000
14 -16.9235 2.00000
15 -14.8940 2.00000
16 -14.4264 2.00000
17 -14.3843 2.00000
18 -14.3534 2.00000
19 -12.3434 2.00000
20 -11.2429 2.00000
21 -11.1346 2.00000
22 -10.9386 2.00000
23 -10.7626 2.00000
24 -10.7248 2.00000
25 -10.6456 2.00000
26 -10.5829 2.00000
27 -10.4860 2.00000
28 -10.4186 2.00000
29 -10.3919 2.00000
30 -10.2500 2.00000
31 -9.7650 2.00000
32 -9.1258 2.00000
33 -9.0507 2.00000
34 -9.0110 2.00000
35 -8.9748 2.00000
36 -8.8734 2.00000
37 -8.6379 2.00000
38 -8.5670 2.00000
39 -8.4604 2.00000
40 -8.3699 2.00000
41 -7.5165 2.00000
42 -7.2513 2.00000
43 -7.0962 2.00000
44 -5.9471 2.00000
45 -5.6903 2.00000
46 -4.8544 2.01282
47 -4.6068 1.99400
48 -4.5435 1.75319
49 -4.4788 1.31280
50 -4.4325 0.92719
51 -1.2953 -0.00000
52 -0.4069 -0.00000
53 0.0041 -0.00000
54 0.1125 -0.00000
55 0.1538 -0.00000
56 0.3032 -0.00000
57 0.3772 -0.00000
58 0.5880 -0.00000
59 0.7004 -0.00000
60 0.7478 -0.00000
61 0.8304 -0.00000
62 0.9519 0.00000
63 0.9670 0.00000
64 0.9963 0.00000
65 1.0684 0.00000
66 1.0888 0.00000
67 1.2401 0.00000
68 1.2924 0.00000
69 1.3486 0.00000
70 1.3912 0.00000
71 1.4661 0.00000
72 1.4818 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
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0.028 -24.917 0.001 0.009 -0.002 -0.014 7.505 -0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3206.43870 1663.21223 2224.27638 -241.21381 -206.38090 -336.99627
Hartree 4553.14316 3096.57885 3574.68167 -181.71795 -131.12967 -327.18686
E(xc) -385.98266 -386.21978 -385.79784 -0.18124 -0.21122 -0.08140
Local -8830.97241 -5848.09609 -6869.62676 419.01477 333.01792 661.82990
n-local -115.28077 -115.79337 -113.14076 0.19196 -0.57627 5.13551
augment 192.90158 194.41487 193.02845 -0.06146 -0.21777 -0.22843
Kinetic 1364.10632 1378.92949 1359.53104 3.72102 5.37034 -3.05681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5382006 -4.8659365 -4.9399480 -0.2467190 -0.1275731 -0.5843564
in kB -1.6796518 -2.3099535 -2.3450882 -0.1171223 -0.0605614 -0.2774052
external PRESSURE = -2.1115645 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.177E+02 -.202E+02 -.254E+02 -.227E-12 0.568E-13 0.227E-12 -.177E+02 0.202E+02 0.254E+02 -.142E-01 -.370E-02 0.283E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12201 7.25332 7.15557 0.073404 -0.004014 -0.023381
8.44439 9.12109 6.34650 0.018789 -0.002386 -0.015025
8.56081 7.19384 9.16829 0.011546 0.006281 -0.024576
9.45880 5.83150 6.42367 0.013947 0.008048 -0.007172
4.87011 7.23535 8.39728 -0.024767 0.019296 0.029765
9.68747 9.83520 6.53836 0.003381 0.009338 -0.013380
7.65142 9.57755 5.22397 0.013353 0.011835 -0.008325
9.98770 7.23371 9.47219 0.000114 -0.002517 0.010429
7.77238 7.93930 10.13724 0.006489 -0.006713 -0.015367
9.46200 5.75139 4.96847 0.032454 -0.027385 -0.014375
9.28068 4.52276 7.04387 0.010675 -0.004311 -0.027840
3.97929 8.33733 8.27783 -0.040922 0.001137 0.016834
4.40383 6.17868 9.22855 -0.010306 -0.012076 0.030086
9.50427 10.92623 6.59035 -0.005938 -0.002458 0.014541
10.17634 9.53378 7.47595 0.010995 -0.012072 0.000294
10.41005 9.66901 5.71075 0.004359 0.012926 -0.000753
7.41864 10.65533 5.33093 -0.012034 -0.008114 -0.000239
6.70771 9.01725 5.17103 -0.002437 -0.017003 -0.017872
8.17706 9.45461 4.25329 0.008086 0.009976 -0.010377
5.72900 6.81707 7.06396 0.001849 0.052838 0.035501
2.85013 5.74102 5.61378 -0.033450 0.021479 0.045214
10.56761 6.72941 8.68417 0.007529 -0.002880 0.021250
10.38169 8.26687 9.58577 0.008367 -0.007766 0.010026
10.18250 6.70793 10.42676 -0.010804 -0.000040 0.002041
7.93591 7.51065 11.14505 -0.009689 0.001435 -0.020540
6.70026 7.86563 9.89950 0.008282 0.001499 -0.028429
8.04166 9.01564 10.19578 -0.007283 0.007307 -0.014952
9.57951 6.75420 4.52966 0.023732 -0.007412 -0.004876
10.30930 5.12834 4.62757 0.015654 -0.002258 0.006195
8.53283 5.30389 4.55832 0.021896 -0.005609 -0.018057
8.35681 4.00679 6.70757 0.019809 -0.017296 -0.009703
9.23863 4.62099 8.13882 0.015103 -0.015493 -0.009635
10.13503 3.86823 6.78980 0.016058 0.001104 -0.012957
4.42456 9.13048 7.66073 -0.016502 0.013963 0.002854
3.01720 8.02983 7.80213 -0.001537 -0.016454 -0.002696
3.69940 8.75986 9.26805 -0.049952 0.008469 0.003775
4.23617 6.52098 10.27451 -0.056073 -0.017076 0.007029
5.12766 5.35120 9.24075 -0.025584 -0.000914 0.020403
3.42050 5.78306 8.88452 -0.019479 0.002214 -0.023789
6.43440 6.65239 6.34385 -0.019111 0.003097 0.068076
-----------------------------------------------------------------------------------
total drift: 0.018553 -0.012844 0.015853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5668555827 eV
energy without entropy= -204.4560506495 energy(sigma->0) = -204.52992060
d Force =-0.2527244E-02[-0.253E-02,-0.252E-02] d Energy =-0.2486881E-02-0.404E-04
d Force =-0.1323837E+01[-0.132E+01,-0.133E+01] d Ewald =-0.1323836E+01-0.821E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.222E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.1349
eigenvalue spectrum of G is 33.9017 33.9017 15.8590 11.6537 7.4510 7.4510 1.9183 2.6068 2.6068 0.0282
0.7965 0.7965 1.0524 1.0524 0.9466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3102562E-02 (-0.6713232E-01)
number of electron 98.0000048 magnetization
augmentation part 10.3289315 magnetization
free energy = -0.204569959011E+03 energy without entropy= -0.204458072183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5943212E-02 (-0.5117197E-02)
number of electron 98.0000048 magnetization
augmentation part 10.3159430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0918
0.0918
free energy = -0.204575902223E+03 energy without entropy= -0.204478923870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7443860E-02 (-0.5569466E-02)
number of electron 98.0000048 magnetization
augmentation part 10.3336182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2245
0.3831 0.0659
free energy = -0.204568458363E+03 energy without entropy= -0.204461138528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2739045E-02 (-0.5817804E-03)
number of electron 98.0000048 magnetization
augmentation part 10.3245600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
1.0269 0.0636 0.1028
free energy = -0.204571197408E+03 energy without entropy= -0.204454735911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5677492E-03 (-0.1881804E-03)
number of electron 98.0000048 magnetization
augmentation part 10.3294430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4744
1.3084 0.4242 0.0632 0.1019
free energy = -0.204570629659E+03 energy without entropy= -0.204459325034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1573544E-03 (-0.7119759E-04)
number of electron 98.0000048 magnetization
augmentation part 10.3289374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
2.1035 0.9510 0.0632 0.1018 0.2574
free energy = -0.204570787014E+03 energy without entropy= -0.204460787799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3160685E-04 (-0.1966090E-04)
number of electron 98.0000048 magnetization
augmentation part 10.3285440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
2.2769 1.0008 0.9366 0.0632 0.1018 0.2597
free energy = -0.204570818620E+03 energy without entropy= -0.204460482933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2137407E-04 (-0.6622097E-05)
number of electron 98.0000048 magnetization
augmentation part 10.3284895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
2.3006 1.0172 1.0172 0.0632 0.1018 0.2608 0.3067
free energy = -0.204570839994E+03 energy without entropy= -0.204460414422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.2126429E-05 (-0.2909563E-05)
number of electron 98.0000048 magnetization
augmentation part 10.3284895 magnetization
free energy = -0.204570837868E+03 energy without entropy= -0.204460303474E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8433 2 -72.8953 3 -72.7510 4 -72.7482 5 -72.9915
6 -58.8292 7 -58.6250 8 -58.6879 9 -58.5894 10 -58.6030
11 -58.5884 12 -58.8091 13 -58.7930 14 -41.4917 15 -41.7195
16 -41.4010 17 -41.3422 18 -41.3524 19 -41.2730 20 -41.9668
21 -39.6217 22 -41.5215 23 -41.2993 24 -41.3667 25 -41.3124
26 -41.3766 27 -41.1961 28 -41.4964 29 -41.3535 30 -41.1619
31 -41.1896 32 -41.4354 33 -41.3695 34 -41.5273 35 -41.6701
36 -41.7489 37 -41.7555 38 -41.4915 39 -41.6582 40 -78.8883
E-fermi : -4.4414 XC(G=0): -1.3516 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7032 2.00000
2 -25.4861 2.00000
3 -25.4374 2.00000
4 -25.3120 2.00000
5 -25.2102 2.00000
6 -22.5100 2.00000
7 -21.9965 2.00000
8 -21.7423 2.00000
9 -21.6378 2.00000
10 -21.4884 2.00000
11 -17.2230 2.00000
12 -17.1314 2.00000
13 -17.0071 2.00000
14 -16.9242 2.00000
15 -14.8950 2.00000
16 -14.4265 2.00000
17 -14.3839 2.00000
18 -14.3541 2.00000
19 -12.3439 2.00000
20 -11.2427 2.00000
21 -11.1348 2.00000
22 -10.9386 2.00000
23 -10.7633 2.00000
24 -10.7237 2.00000
25 -10.6463 2.00000
26 -10.5832 2.00000
27 -10.4871 2.00000
28 -10.4185 2.00000
29 -10.3924 2.00000
30 -10.2504 2.00000
31 -9.7671 2.00000
32 -9.1242 2.00000
33 -9.0505 2.00000
34 -9.0110 2.00000
35 -8.9753 2.00000
36 -8.8739 2.00000
37 -8.6360 2.00000
38 -8.5664 2.00000
39 -8.4615 2.00000
40 -8.3706 2.00000
41 -7.5176 2.00000
42 -7.2538 2.00000
43 -7.0953 2.00000
44 -5.9482 2.00000
45 -5.6928 2.00000
46 -4.8556 2.01263
47 -4.6066 1.99280
48 -4.5441 1.75490
49 -4.4801 1.32054
50 -4.4318 0.91913
51 -1.2934 -0.00000
52 -0.4098 -0.00000
53 0.0030 -0.00000
54 0.1105 -0.00000
55 0.1514 -0.00000
56 0.3002 -0.00000
57 0.3714 -0.00000
58 0.5864 -0.00000
59 0.6971 -0.00000
60 0.7404 -0.00000
61 0.8285 -0.00000
62 0.9485 0.00000
63 0.9642 0.00000
64 0.9884 0.00000
65 1.0587 0.00000
66 1.0869 0.00000
67 1.2328 0.00000
68 1.2860 0.00000
69 1.3433 0.00000
70 1.3876 0.00000
71 1.4631 0.00000
72 1.4741 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
-24.938 0.028 -0.002 0.012 -0.002 7.515 -0.014 0.001
0.028 -24.918 0.001 0.009 -0.002 -0.014 7.506 -0.001
-0.002 0.001 -24.924 0.026 0.014 0.001 -0.001 7.509
0.012 0.009 0.026 -24.949 0.041 -0.006 -0.004 -0.012
-0.002 -0.002 0.014 0.041 -24.937 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
-0.014 7.506 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.509 -0.012 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.012 7.520 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.514 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.002 0.002 0.001
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.000 0.000 -0.000 -0.001 -0.005
0.002 -0.000 0.000 0.003 -0.001 0.002 -0.000 -0.001
0.001 0.004 -0.002 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 -0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.002 0.000 0.001 0.076 -0.004 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.139 -0.008 -0.005 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.001 0.001 0.001 0.019 0.151 0.036 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.003 0.045 -0.127 0.002
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.087 0.007 -0.093 0.053
0.018 -0.004 -0.000 0.006 0.002 0.106 -0.024 0.007 0.032 0.003 0.005 0.001 0.192 -0.016 -0.345 -0.060
-0.004 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.005 -0.031 0.111
-0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.006 0.015 -0.000 0.011 0.473 0.084 -0.001
0.006 0.001 0.003 0.016 0.006 0.032 0.013 0.030 0.081 0.043 0.043 0.007 -0.008 0.112 -0.331 0.011
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.113 -0.002 -0.000 -0.295 0.032 -0.278 0.100
0.000 0.002 0.001 0.002 0.000 0.005 0.009 0.015 0.043 -0.002 1.688 0.102 -0.030 -0.055 0.021 0.014
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.076 -0.139 0.019 -0.003 -0.087 0.192 -0.341 0.011 -0.008 -0.295 -0.030 -0.004 3.962 -0.008 0.090 -1.254
-0.004 -0.008 0.151 0.045 0.007 -0.016 0.005 0.473 0.112 0.032 -0.055 -0.016 -0.008 4.043 0.575 0.010
-0.130 -0.005 0.036 -0.127 -0.093 -0.345 -0.031 0.084 -0.331 -0.278 0.021 -0.005 0.090 0.575 3.829 -0.042
-0.044 0.085 -0.011 0.002 0.053 -0.060 0.111 -0.001 0.011 0.100 0.014 0.003 -1.254 0.010 -0.042 0.421
0.003 0.007 -0.090 -0.025 -0.003 0.010 0.008 -0.151 -0.026 -0.005 0.034 0.007 0.010 -1.293 -0.241 -0.001
0.080 0.003 -0.021 0.079 0.056 0.111 0.012 -0.025 0.105 0.088 -0.004 0.003 -0.043 -0.241 -1.231 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3208.35209 1661.76147 2220.44025 -242.33824 -206.36671 -339.58786
Hartree 4554.71119 3094.90981 3571.44668 -182.64245 -131.07222 -329.49199
E(xc) -385.97408 -386.21316 -385.79539 -0.18122 -0.21131 -0.08093
Local -8834.50518 -5844.93060 -6862.56319 421.01968 332.97265 666.72105
n-local -115.26812 -115.77019 -113.15737 0.18214 -0.57967 5.08545
augment 192.90748 194.41225 193.03196 -0.05706 -0.21833 -0.22120
Kinetic 1364.09153 1378.84656 1359.52458 3.75654 5.35383 -2.99545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5772234 -4.8760038 -4.9646082 -0.2606035 -0.1217638 -0.5709318
in kB -1.6981767 -2.3147326 -2.3567949 -0.1237135 -0.0578036 -0.2710323
external PRESSURE = -2.1232347 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
-----------------------------------------------------------------------------------------------
-.206E+02 -.192E+02 0.107E+02 0.208E+02 0.179E+02 -.122E+02 -.503E-01 0.136E+01 0.146E+01 -.145E-02 0.113E-01 0.152E-01
-.249E+02 -.231E+03 0.702E+02 0.186E+02 0.226E+03 -.602E+02 0.633E+01 0.482E+01 -.100E+02 0.251E-02 0.519E-03 -.686E-03
-.395E+02 0.715E+02 -.240E+03 0.326E+02 -.884E+02 0.236E+03 0.695E+01 0.169E+02 0.341E+01 -.592E-03 0.767E-03 -.759E-03
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0.958E+02 -.232E+00 -.287E+02 -.718E+02 -.339E+00 0.167E+02 -.240E+02 0.578E+00 0.120E+02 0.105E-02 0.331E-02 0.688E-02
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0.959E+02 -.175E+03 0.212E+03 -.982E+02 0.176E+03 -.215E+03 0.236E+01 -.104E+01 0.289E+01 0.194E-02 0.114E-02 -.130E-02
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0.655E+02 -.101E+03 -.253E+03 -.675E+02 0.103E+03 0.255E+03 0.211E+01 -.183E+01 -.224E+01 0.230E-04 -.147E-02 -.510E-02
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0.189E+03 -.157E+03 -.766E+01 -.190E+03 0.159E+03 0.700E+01 0.148E+01 -.232E+01 0.668E+00 -.145E-02 -.712E-03 0.409E-02
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0.281E+02 -.902E+02 0.230E+02 -.293E+02 0.954E+02 -.225E+02 0.119E+01 -.523E+01 -.502E+00 0.340E-03 0.965E-04 -.701E-04
0.727E+02 -.968E+01 0.493E+02 -.775E+02 0.677E+01 -.496E+02 0.489E+01 0.290E+01 0.323E+00 0.791E-04 0.102E-03 -.115E-03
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-.327E+02 -.366E+02 0.765E+02 0.334E+02 0.416E+02 -.788E+02 -.633E+00 -.501E+01 0.229E+01 0.452E-03 0.167E-03 -.498E-03
-.654E+02 0.493E+02 0.559E+02 0.696E+02 -.524E+02 -.576E+02 -.417E+01 0.305E+01 0.171E+01 0.163E-03 0.119E-03 -.243E-03
0.389E+02 0.491E+02 0.721E+02 -.434E+02 -.512E+02 -.742E+02 0.453E+01 0.215E+01 0.201E+01 0.125E-03 -.310E-03 -.653E-03
0.435E+02 0.828E+02 0.163E+02 -.479E+02 -.853E+02 -.179E+02 0.448E+01 0.251E+01 0.160E+01 -.144E-03 -.712E-03 -.735E-04
-.158E+02 0.552E+02 -.704E+02 0.156E+02 -.548E+02 0.760E+02 0.208E+00 -.436E+00 -.558E+01 0.265E-03 -.920E-04 0.975E-03
-.622E+02 0.766E+02 0.891E+01 0.664E+02 -.798E+02 -.101E+02 -.419E+01 0.323E+01 0.121E+01 0.433E-03 -.340E-03 0.222E-04
0.153E+02 -.723E+02 0.306E+02 -.131E+02 0.763E+02 -.338E+02 -.225E+01 -.405E+01 0.318E+01 0.233E-04 0.233E-03 0.371E-03
0.815E+02 -.357E+01 0.268E+02 -.859E+02 0.213E+01 -.291E+02 0.448E+01 0.143E+01 0.227E+01 -.412E-04 0.229E-03 0.739E-03
0.444E+02 -.481E+02 -.605E+02 -.457E+02 0.502E+02 0.652E+02 0.134E+01 -.205E+01 -.466E+01 -.933E-06 -.368E-03 0.715E-04
0.329E+02 0.226E+01 -.826E+02 -.338E+02 -.730E+00 0.876E+02 0.785E+00 -.155E+01 -.495E+01 -.113E-03 0.306E-03 -.104E-03
-.852E+01 0.765E+02 -.265E+02 0.122E+02 -.807E+02 0.266E+02 -.370E+01 0.425E+01 -.497E-01 0.678E-04 -.475E-05 0.378E-03
0.756E+02 0.459E+02 0.698E+00 -.802E+02 -.478E+02 -.237E+01 0.461E+01 0.191E+01 0.165E+01 -.545E-04 0.297E-03 0.595E-03
0.328E+03 0.180E+03 0.289E+03 -.328E+03 -.193E+03 -.321E+03 0.160E+00 0.131E+02 0.318E+02 -.401E-02 -.175E-03 0.656E-02
-----------------------------------------------------------------------------------------------
0.177E+02 -.202E+02 -.254E+02 0.341E-12 -.398E-12 0.171E-12 -.177E+02 0.202E+02 0.254E+02 0.660E-02 0.111E-01 0.223E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12384 7.25251 7.15365 0.073910 -0.005696 -0.036218
8.44623 9.12010 6.34482 0.018335 0.001026 -0.016880
8.56181 7.19383 9.16648 0.012252 0.008144 -0.021477
9.46057 5.83111 6.42175 0.012351 0.007579 -0.008612
4.86909 7.23804 8.40245 -0.027038 0.011334 0.031530
9.68821 9.83568 6.53797 0.008208 0.005751 -0.005612
7.65273 9.57761 5.22317 0.006678 0.003607 -0.009697
9.98825 7.23294 9.47255 -0.003795 -0.004757 0.014840
7.77122 7.93913 10.13391 0.012049 -0.006438 -0.017518
9.46541 5.75022 4.96654 0.027491 -0.025423 -0.013295
9.28286 4.52256 7.04252 0.009036 -0.002538 -0.023418
3.97603 8.33780 8.28060 -0.038440 0.008658 0.008906
4.40061 6.17949 9.23038 -0.014540 -0.012488 0.029711
9.50348 10.92638 6.59140 -0.006329 -0.002024 0.014563
10.17730 9.53375 7.47554 0.008200 -0.010514 -0.004986
10.41146 9.67162 5.71048 0.003091 0.012613 -0.000164
7.41856 10.65482 5.33199 -0.012301 -0.005723 -0.000167
6.70949 9.01615 5.16944 0.002504 -0.012715 -0.017675
8.17844 9.45682 4.25218 0.007095 0.010605 -0.007949
5.72897 6.81816 7.06934 0.006142 0.055347 0.034111
2.85024 5.74368 5.61928 -0.034591 0.021949 0.046334
10.56899 6.72848 8.68528 0.008091 -0.002926 0.021119
10.38258 8.26583 9.58689 0.008352 -0.006318 0.009978
10.18137 6.70689 10.42749 -0.011081 0.002080 -0.001307
7.93349 7.51150 11.14230 -0.008815 0.000647 -0.019957
6.69964 7.86423 9.89396 0.006609 0.002264 -0.026614
8.03932 9.01583 10.19195 -0.007171 0.006161 -0.014110
9.58509 6.75264 4.52724 0.022755 -0.008708 -0.003265
10.31227 5.12567 4.62721 0.015668 -0.001403 0.006250
8.53616 5.30374 4.55524 0.023862 -0.004748 -0.016846
8.35868 4.00646 6.70753 0.018667 -0.018308 -0.010530
9.24189 4.62139 8.13756 0.014513 -0.016390 -0.012807
10.13702 3.86804 6.78802 0.016882 0.000212 -0.012766
4.41992 9.13134 7.66250 -0.019469 0.006502 0.008209
3.01462 8.02721 7.80508 0.001917 -0.015380 -0.003104
3.69460 8.76162 9.26977 -0.050342 0.007673 0.006958
4.23087 6.51945 10.27691 -0.055708 -0.017397 0.003634
5.12397 5.35167 9.24249 -0.024348 -0.000946 0.019950
3.41748 5.78540 8.88325 -0.013115 0.003140 -0.022616
6.43293 6.65190 6.34798 -0.017574 0.005547 0.071497
-----------------------------------------------------------------------------------
total drift: 0.014896 -0.019304 0.006208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5708378680 eV
energy without entropy= -204.4603034743 energy(sigma->0) = -204.53399307
d Force = 0.3955130E-02[ 0.391E-02, 0.400E-02] d Energy = 0.3982285E-02-0.272E-04
d Force = 0.3373505E+01[ 0.338E+01, 0.336E+01] d Ewald = 0.3373506E+01-0.120E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.222E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.4658
eigenvalue spectrum of G is 30.1438 30.1438 15.4232 9.9293 5.7162 5.7748 5.7748 2.1886 2.1886 1.2623
1.2623 0.0274 0.6176 0.6176 0.9173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1242835E-02 (-0.5464022E-02)
number of electron 98.0000051 magnetization
augmentation part 10.3284368 magnetization
free energy = -0.204569597160E+03 energy without entropy= -0.204459327275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3884927E-03 (-0.4134938E-03)
number of electron 98.0000052 magnetization
augmentation part 10.3316833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0977
0.0977
free energy = -0.204569985653E+03 energy without entropy= -0.204457246188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5834482E-03 (-0.4403162E-03)
number of electron 98.0000051 magnetization
augmentation part 10.3272099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
0.4316 0.0665
free energy = -0.204569402204E+03 energy without entropy= -0.204458187639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3092101E-03 (-0.4881343E-04)
number of electron 98.0000051 magnetization
augmentation part 10.3298307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3841
0.9834 0.0638 0.1052
free energy = -0.204569711415E+03 energy without entropy= -0.204461018714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.6380775E-04 (-0.1369828E-04)
number of electron 98.0000051 magnetization
augmentation part 10.3283589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
1.2113 0.4839 0.0633 0.1041
free energy = -0.204569647607E+03 energy without entropy= -0.204459206558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2289373E-04 (-0.4172120E-05)
number of electron 98.0000051 magnetization
augmentation part 10.3285025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
2.0518 0.9596 0.0633 0.1039 0.2649
free energy = -0.204569670500E+03 energy without entropy= -0.204458943303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2321033E-05 (-0.1636094E-05)
number of electron 98.0000051 magnetization
augmentation part 10.3285025 magnetization
free energy = -0.204569672822E+03 energy without entropy= -0.204459005336E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8431 2 -72.8948 3 -72.7513 4 -72.7464 5 -72.9913
6 -58.8292 7 -58.6244 8 -58.6878 9 -58.5897 10 -58.6029
11 -58.5879 12 -58.8088 13 -58.7926 14 -41.4916 15 -41.7200
16 -41.4013 17 -41.3419 18 -41.3528 19 -41.2734 20 -41.9676
21 -39.6215 22 -41.5209 23 -41.2984 24 -41.3671 25 -41.3121
26 -41.3779 27 -41.1958 28 -41.4957 29 -41.3542 30 -41.1618
31 -41.1898 32 -41.4352 33 -41.3697 34 -41.5271 35 -41.6708
36 -41.7485 37 -41.7559 38 -41.4911 39 -41.6591 40 -78.8881
E-fermi : -4.4412 XC(G=0): -1.3523 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7032 2.00000
2 -25.4858 2.00000
3 -25.4368 2.00000
4 -25.3120 2.00000
5 -25.2098 2.00000
6 -22.5102 2.00000
7 -21.9965 2.00000
8 -21.7425 2.00000
9 -21.6377 2.00000
10 -21.4879 2.00000
11 -17.2234 2.00000
12 -17.1316 2.00000
13 -17.0069 2.00000
14 -16.9240 2.00000
15 -14.8947 2.00000
16 -14.4265 2.00000
17 -14.3840 2.00000
18 -14.3538 2.00000
19 -12.3437 2.00000
20 -11.2427 2.00000
21 -11.1347 2.00000
22 -10.9385 2.00000
23 -10.7632 2.00000
24 -10.7240 2.00000
25 -10.6461 2.00000
26 -10.5832 2.00000
27 -10.4869 2.00000
28 -10.4185 2.00000
29 -10.3922 2.00000
30 -10.2501 2.00000
31 -9.7668 2.00000
32 -9.1245 2.00000
33 -9.0506 2.00000
34 -9.0110 2.00000
35 -8.9754 2.00000
36 -8.8739 2.00000
37 -8.6364 2.00000
38 -8.5669 2.00000
39 -8.4610 2.00000
40 -8.3702 2.00000
41 -7.5172 2.00000
42 -7.2530 2.00000
43 -7.0956 2.00000
44 -5.9482 2.00000
45 -5.6920 2.00000
46 -4.8550 2.01271
47 -4.6064 1.99301
48 -4.5437 1.75416
49 -4.4795 1.31801
50 -4.4319 0.92210
51 -1.2943 -0.00000
52 -0.4100 -0.00000
53 0.0028 -0.00000
54 0.1100 -0.00000
55 0.1512 -0.00000
56 0.3006 -0.00000
57 0.3697 -0.00000
58 0.5863 -0.00000
59 0.6971 -0.00000
60 0.7423 -0.00000
61 0.8277 -0.00000
62 0.9497 0.00000
63 0.9636 0.00000
64 0.9884 0.00000
65 1.0569 0.00000
66 1.0858 0.00000
67 1.2301 0.00000
68 1.2840 0.00000
69 1.3424 0.00000
70 1.3862 0.00000
71 1.4622 0.00000
72 1.4751 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
-24.938 0.028 -0.002 0.013 -0.002 7.515 -0.014 0.001
0.028 -24.918 0.001 0.009 -0.002 -0.014 7.505 -0.001
-0.002 0.001 -24.924 0.027 0.014 0.001 -0.001 7.509
0.013 0.009 0.027 -24.949 0.041 -0.006 -0.004 -0.012
-0.002 -0.002 0.014 0.041 -24.937 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
-0.014 7.505 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.509 -0.012 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.012 7.520 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.514 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.002 0.002 0.001
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.000 0.000 -0.000 -0.001 -0.005
0.002 -0.000 0.000 0.003 -0.001 0.002 -0.000 -0.001
0.001 0.004 -0.002 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 -0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.003 0.000 0.006 0.002 0.000 0.001 0.077 -0.005 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.139 -0.008 -0.005 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.001 0.001 0.001 0.019 0.151 0.035 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.003 0.045 -0.127 0.002
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.087 0.007 -0.093 0.053
0.018 -0.004 -0.000 0.006 0.002 0.106 -0.024 0.007 0.033 0.003 0.005 0.001 0.192 -0.016 -0.345 -0.060
-0.003 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.005 -0.031 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.006 0.015 -0.000 0.011 0.473 0.084 -0.001
0.006 0.001 0.003 0.016 0.006 0.033 0.013 0.030 0.081 0.043 0.044 0.007 -0.008 0.111 -0.331 0.011
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.113 -0.002 -0.000 -0.294 0.032 -0.278 0.100
0.000 0.002 0.001 0.002 0.000 0.005 0.009 0.015 0.044 -0.002 1.688 0.102 -0.031 -0.056 0.021 0.014
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.077 -0.139 0.019 -0.003 -0.087 0.192 -0.341 0.011 -0.008 -0.294 -0.031 -0.004 3.961 -0.007 0.090 -1.254
-0.005 -0.008 0.151 0.045 0.007 -0.016 0.005 0.473 0.111 0.032 -0.056 -0.016 -0.007 4.043 0.577 0.009
-0.130 -0.005 0.035 -0.127 -0.093 -0.345 -0.031 0.084 -0.331 -0.278 0.021 -0.005 0.090 0.577 3.828 -0.042
-0.044 0.085 -0.012 0.002 0.053 -0.060 0.111 -0.001 0.011 0.100 0.014 0.003 -1.254 0.009 -0.042 0.421
0.003 0.007 -0.090 -0.026 -0.003 0.010 0.008 -0.150 -0.026 -0.005 0.035 0.007 0.009 -1.293 -0.241 -0.001
0.080 0.003 -0.021 0.079 0.056 0.111 0.012 -0.025 0.105 0.088 -0.004 0.003 -0.043 -0.242 -1.231 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3207.83560 1662.00725 2221.61029 -242.03772 -206.38221 -338.78434
Hartree 4554.28092 3095.20266 3572.44521 -182.38618 -131.10571 -328.80659
E(xc) -385.97675 -386.21542 -385.79649 -0.18115 -0.21136 -0.08084
Local -8833.53525 -5845.48513 -6864.73332 420.47549 333.00998 665.23511
n-local -115.27076 -115.78051 -113.15889 0.18404 -0.57757 5.09675
augment 192.90497 194.41331 193.03162 -0.05853 -0.21776 -0.22330
Kinetic 1364.08548 1378.87820 1359.53182 3.74578 5.36353 -3.01468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5679277 -4.8717825 -4.9619015 -0.2582694 -0.1210908 -0.5778873
in kB -1.6937638 -2.3127287 -2.3555099 -0.1226054 -0.0574841 -0.2743342
external PRESSURE = -2.1206675 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
-----------------------------------------------------------------------------------------------
-.206E+02 -.193E+02 0.102E+02 0.207E+02 0.180E+02 -.117E+02 -.517E-01 0.136E+01 0.148E+01 0.141E-01 -.130E-01 -.348E-02
-.248E+02 -.231E+03 0.701E+02 0.185E+02 0.226E+03 -.601E+02 0.633E+01 0.481E+01 -.100E+02 0.165E-02 -.162E-02 0.244E-03
-.395E+02 0.715E+02 -.240E+03 0.326E+02 -.884E+02 0.236E+03 0.695E+01 0.169E+02 0.340E+01 0.289E-02 -.268E-02 -.113E-02
-.246E+03 0.134E+03 0.754E+02 0.260E+03 -.121E+03 -.665E+02 -.143E+02 -.129E+02 -.890E+01 0.409E-03 0.822E-03 0.633E-03
0.960E+02 -.547E-01 -.285E+02 -.720E+02 -.526E+00 0.165E+02 -.240E+02 0.596E+00 0.120E+02 0.464E-03 -.227E-02 -.353E-02
-.199E+03 -.208E+03 0.177E+02 0.202E+03 0.210E+03 -.176E+02 -.284E+01 -.186E+01 -.133E+00 0.925E-03 -.901E-03 0.158E-03
0.958E+02 -.175E+03 0.212E+03 -.982E+02 0.176E+03 -.215E+03 0.236E+01 -.103E+01 0.289E+01 0.927E-03 -.489E-03 -.221E-03
-.241E+03 0.646E+01 -.170E+03 0.244E+03 -.640E+01 0.171E+03 -.322E+01 -.577E-01 -.829E+00 -.218E-02 -.997E-03 -.165E-02
0.654E+02 -.101E+03 -.253E+03 -.675E+02 0.103E+03 0.255E+03 0.210E+01 -.183E+01 -.224E+01 0.368E-02 -.175E-02 -.165E-02
-.977E+02 0.929E+02 0.263E+03 0.974E+02 -.935E+02 -.266E+03 0.271E+00 0.632E+00 0.329E+01 -.249E-03 0.762E-04 0.569E-02
-.668E+02 0.282E+03 -.446E+02 0.662E+02 -.285E+03 0.458E+02 0.568E+00 0.307E+01 -.125E+01 0.456E-03 0.528E-02 -.250E-02
0.189E+03 -.157E+03 -.772E+01 -.190E+03 0.159E+03 0.706E+01 0.147E+01 -.233E+01 0.666E+00 -.209E-02 0.395E-02 -.163E-02
0.138E+03 0.157E+03 -.139E+03 -.139E+03 -.159E+03 0.140E+03 0.573E+00 0.251E+01 -.130E+01 0.301E-04 -.474E-02 0.197E-02
-.166E+02 -.952E+02 -.166E+01 0.157E+02 0.101E+03 0.196E+01 0.864E+00 -.533E+01 -.279E+00 0.127E-03 -.106E-03 0.303E-04
-.667E+02 -.307E+02 -.475E+02 0.693E+02 0.292E+02 0.523E+02 -.254E+01 0.144E+01 -.474E+01 0.878E-04 -.312E-03 -.735E-04
-.742E+02 -.243E+02 0.555E+02 0.777E+02 0.235E+02 -.595E+02 -.349E+01 0.779E+00 0.395E+01 0.116E-03 -.192E-03 0.506E-04
0.281E+02 -.902E+02 0.230E+02 -.293E+02 0.954E+02 -.225E+02 0.118E+01 -.523E+01 -.500E+00 0.173E-03 -.237E-04 -.133E-04
0.727E+02 -.971E+01 0.493E+02 -.776E+02 0.680E+01 -.496E+02 0.489E+01 0.290E+01 0.322E+00 0.367E-03 -.102E-03 -.102E-03
-.186E+02 -.212E+02 0.920E+02 0.211E+02 0.207E+02 -.967E+02 -.247E+01 0.581E+00 0.467E+01 0.237E-03 -.937E-04 -.177E-04
0.868E+02 0.113E+02 -.141E+02 -.913E+02 -.104E+02 0.184E+02 0.449E+01 -.934E+00 -.432E+01 0.119E-02 -.532E-03 -.102E-02
0.234E+02 0.133E+02 0.189E+02 -.234E+02 -.133E+02 -.189E+02 -.284E-01 0.124E-01 0.325E-01 -.155E-03 -.841E-04 -.229E-04
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-.628E+02 -.624E+02 -.385E+02 0.647E+02 0.673E+02 0.391E+02 -.192E+01 -.490E+01 -.575E+00 -.198E-03 -.395E-03 -.237E-03
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-.112E+01 0.137E+02 -.972E+02 0.185E+01 -.158E+02 0.102E+03 -.746E+00 0.208E+01 -.493E+01 0.410E-03 -.151E-03 -.385E-03
0.607E+02 -.159E+02 -.436E+02 -.662E+02 0.155E+02 0.423E+02 0.547E+01 0.378E+00 0.119E+01 0.107E-02 -.803E-04 0.883E-04
-.742E+01 -.839E+02 -.475E+02 0.866E+01 0.891E+02 0.477E+02 -.125E+01 -.515E+01 -.304E+00 0.384E-03 -.247E-03 -.234E-03
-.327E+02 -.366E+02 0.765E+02 0.334E+02 0.416E+02 -.788E+02 -.630E+00 -.501E+01 0.229E+01 0.118E-03 -.537E-03 0.792E-03
-.654E+02 0.493E+02 0.559E+02 0.696E+02 -.524E+02 -.576E+02 -.417E+01 0.305E+01 0.171E+01 -.290E-03 0.238E-03 0.749E-03
0.389E+02 0.491E+02 0.721E+02 -.434E+02 -.513E+02 -.742E+02 0.453E+01 0.215E+01 0.201E+01 0.603E-03 0.181E-03 0.799E-03
0.435E+02 0.828E+02 0.163E+02 -.479E+02 -.853E+02 -.179E+02 0.448E+01 0.251E+01 0.160E+01 0.615E-03 0.827E-03 -.121E-03
-.158E+02 0.552E+02 -.704E+02 0.156E+02 -.548E+02 0.760E+02 0.209E+00 -.435E+00 -.558E+01 0.182E-03 0.598E-03 -.855E-03
-.622E+02 0.766E+02 0.890E+01 0.664E+02 -.798E+02 -.101E+02 -.419E+01 0.323E+01 0.121E+01 -.274E-03 0.866E-03 -.176E-03
0.153E+02 -.723E+02 0.306E+02 -.131E+02 0.763E+02 -.338E+02 -.226E+01 -.405E+01 0.318E+01 -.306E-04 0.746E-03 -.428E-03
0.815E+02 -.361E+01 0.268E+02 -.860E+02 0.217E+01 -.290E+02 0.449E+01 0.143E+01 0.227E+01 -.814E-03 0.142E-03 -.426E-03
0.443E+02 -.481E+02 -.606E+02 -.457E+02 0.502E+02 0.652E+02 0.134E+01 -.205E+01 -.466E+01 -.574E-03 0.762E-03 0.419E-03
0.329E+02 0.223E+01 -.827E+02 -.337E+02 -.694E+00 0.876E+02 0.781E+00 -.156E+01 -.495E+01 -.220E-03 -.463E-03 0.828E-03
-.852E+01 0.765E+02 -.265E+02 0.122E+02 -.808E+02 0.266E+02 -.370E+01 0.425E+01 -.493E-01 0.421E-03 -.800E-03 0.133E-03
0.756E+02 0.459E+02 0.641E+00 -.802E+02 -.478E+02 -.231E+01 0.461E+01 0.191E+01 0.164E+01 -.546E-03 -.675E-03 -.501E-04
0.327E+03 0.180E+03 0.289E+03 -.328E+03 -.193E+03 -.321E+03 0.129E+00 0.131E+02 0.318E+02 0.582E-02 -.273E-02 -.165E-02
-----------------------------------------------------------------------------------------------
0.177E+02 -.202E+02 -.254E+02 -.284E-12 0.114E-12 0.568E-13 -.177E+02 0.202E+02 0.254E+02 0.291E-01 -.217E-01 -.991E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12316 7.25269 7.15418 0.076828 -0.007832 -0.032192
8.44568 9.12033 6.34529 0.016748 -0.001656 -0.015261
8.56162 7.19380 9.16699 0.011430 0.008066 -0.021450
9.45991 5.83121 6.42219 0.012701 0.006762 -0.007950
4.86938 7.23733 8.40105 -0.024625 0.013681 0.031167
9.68793 9.83547 6.53810 0.007311 0.008424 -0.008612
7.65232 9.57753 5.22342 0.010577 0.007890 -0.010137
9.98817 7.23315 9.47259 -0.002960 -0.004147 0.011440
7.77156 7.93913 10.13482 0.009971 -0.005726 -0.019105
9.46443 5.75052 4.96699 0.030709 -0.022479 -0.012750
9.28219 4.52263 7.04288 0.012116 -0.002521 -0.024117
3.97696 8.33768 8.27993 -0.040185 0.007671 0.010751
4.40156 6.17933 9.22993 -0.015470 -0.012353 0.029911
9.50359 10.92628 6.59107 -0.005906 -0.002545 0.014651
10.17698 9.53374 7.47567 0.009061 -0.011199 -0.003001
10.41098 9.67083 5.71055 0.003443 0.012749 -0.000103
7.41860 10.65491 5.33176 -0.012662 -0.006450 -0.000524
6.70902 9.01643 5.16984 -0.000780 -0.014936 -0.017758
8.17810 9.45620 4.25253 0.006781 0.010535 -0.008379
5.72879 6.81774 7.06762 0.004983 0.055304 0.034818
2.85054 5.74276 5.61730 -0.034181 0.021882 0.045893
10.56879 6.72876 8.68513 0.007279 -0.002494 0.021629
10.38241 8.26611 9.58676 0.008132 -0.006317 0.009874
10.18169 6.70719 10.42742 -0.011053 0.001246 0.000128
7.93409 7.51134 11.14304 -0.008566 0.000039 -0.018526
6.69985 7.86452 9.89534 0.007433 0.002174 -0.026563
8.03990 9.01577 10.19292 -0.007041 0.006442 -0.014134
9.58372 6.75311 4.52785 0.022559 -0.009994 -0.003071
10.31142 5.12633 4.62735 0.015298 -0.001599 0.006221
8.53526 5.30393 4.55586 0.021723 -0.005927 -0.017597
8.35815 4.00649 6.70774 0.017414 -0.018622 -0.011181
9.24110 4.62139 8.13790 0.014382 -0.016117 -0.011854
10.13648 3.86815 6.78845 0.015506 0.001179 -0.012689
4.42107 9.13112 7.66194 -0.018858 0.007644 0.007246
3.01525 8.02791 7.80462 0.001109 -0.015191 -0.002843
3.69613 8.76128 9.26941 -0.049780 0.007659 0.005327
4.23256 6.51994 10.27631 -0.055762 -0.017349 0.004776
5.12490 5.35152 9.24195 -0.024027 -0.001535 0.020007
3.41822 5.78499 8.88376 -0.013717 0.002948 -0.022281
6.43322 6.65217 6.34665 -0.017920 0.004693 0.068239
-----------------------------------------------------------------------------------
total drift: 0.017014 -0.021592 0.010979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5696728215 eV
energy without entropy= -204.4590053357 energy(sigma->0) = -204.53278366
d Force =-0.1159728E-02[-0.116E-02,-0.116E-02] d Energy =-0.1165046E-02 0.532E-05
d Force =-0.8993397E+00[-0.899E+00,-0.900E+00] d Ewald =-0.8993393E+00-0.390E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.220E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.6728
eigenvalue spectrum of G is 22.3516 22.3516 18.5149 9.4197 9.4197 4.8375 4.8375 2.3635 2.3635 0.6536
0.6536 0.0475 0.1491 1.2020 0.9268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8461820E-03 (-0.3709209E-02)
number of electron 98.0000053 magnetization
augmentation part 10.3287578 magnetization
free energy = -0.204568824319E+03 energy without entropy= -0.204458444675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3124637E-03 (-0.2956575E-03)
number of electron 98.0000053 magnetization
augmentation part 10.3306648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0992
0.0992
free energy = -0.204569136782E+03 energy without entropy= -0.204455766291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5125831E-03 (-0.3230088E-03)
number of electron 98.0000053 magnetization
augmentation part 10.3273911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1889
0.3075 0.0703
free energy = -0.204568624199E+03 energy without entropy= -0.204457524472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2599796E-03 (-0.4769189E-04)
number of electron 98.0000053 magnetization
augmentation part 10.3298202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4061
1.0500 0.1045 0.0638
free energy = -0.204568884179E+03 energy without entropy= -0.204459387071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1661189E-04 (-0.1053191E-04)
number of electron 98.0000053 magnetization
augmentation part 10.3286322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4860
1.3416 0.4358 0.1032 0.0633
free energy = -0.204568867567E+03 energy without entropy= -0.204458044372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6279298E-05 (-0.9172153E-05)
number of electron 98.0000053 magnetization
augmentation part 10.3286322 magnetization
free energy = -0.204568873846E+03 energy without entropy= -0.204458212474E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8429 2 -72.8963 3 -72.7513 4 -72.7458 5 -72.9912
6 -58.8291 7 -58.6243 8 -58.6872 9 -58.5900 10 -58.6022
11 -58.5877 12 -58.8088 13 -58.7930 14 -41.4925 15 -41.7200
16 -41.4010 17 -41.3425 18 -41.3513 19 -41.2733 20 -41.9673
21 -39.6214 22 -41.5209 23 -41.2972 24 -41.3664 25 -41.3111
26 -41.3791 27 -41.1982 28 -41.4949 29 -41.3511 30 -41.1625
31 -41.1880 32 -41.4347 33 -41.3706 34 -41.5281 35 -41.6724
36 -41.7495 37 -41.7546 38 -41.4932 39 -41.6621 40 -78.8870
E-fermi : -4.4411 XC(G=0): -1.3521 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7036 2.00000
2 -25.4858 2.00000
3 -25.4365 2.00000
4 -25.3120 2.00000
5 -25.2096 2.00000
6 -22.5104 2.00000
7 -21.9971 2.00000
8 -21.7428 2.00000
9 -21.6385 2.00000
10 -21.4889 2.00000
11 -17.2252 2.00000
12 -17.1316 2.00000
13 -17.0068 2.00000
14 -16.9241 2.00000
15 -14.8946 2.00000
16 -14.4266 2.00000
17 -14.3844 2.00000
18 -14.3533 2.00000
19 -12.3441 2.00000
20 -11.2432 2.00000
21 -11.1349 2.00000
22 -10.9391 2.00000
23 -10.7637 2.00000
24 -10.7249 2.00000
25 -10.6466 2.00000
26 -10.5831 2.00000
27 -10.4869 2.00000
28 -10.4190 2.00000
29 -10.3928 2.00000
30 -10.2503 2.00000
31 -9.7671 2.00000
32 -9.1261 2.00000
33 -9.0508 2.00000
34 -9.0110 2.00000
35 -8.9747 2.00000
36 -8.8737 2.00000
37 -8.6383 2.00000
38 -8.5666 2.00000
39 -8.4607 2.00000
40 -8.3697 2.00000
41 -7.5173 2.00000
42 -7.2520 2.00000
43 -7.0954 2.00000
44 -5.9478 2.00000
45 -5.6910 2.00000
46 -4.8546 2.01277
47 -4.6062 1.99254
48 -4.5440 1.75575
49 -4.4792 1.31559
50 -4.4320 0.92335
51 -1.2943 -0.00000
52 -0.4099 -0.00000
53 0.0028 -0.00000
54 0.1101 -0.00000
55 0.1512 -0.00000
56 0.3010 -0.00000
57 0.3696 -0.00000
58 0.5864 -0.00000
59 0.6974 -0.00000
60 0.7431 -0.00000
61 0.8277 -0.00000
62 0.9500 0.00000
63 0.9640 0.00000
64 0.9885 0.00000
65 1.0569 0.00000
66 1.0858 0.00000
67 1.2294 0.00000
68 1.2842 0.00000
69 1.3421 0.00000
70 1.3862 0.00000
71 1.4620 0.00000
72 1.4768 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
-24.938 0.028 -0.002 0.013 -0.002 7.515 -0.014 0.001
0.028 -24.918 0.001 0.009 -0.002 -0.014 7.505 -0.001
-0.002 0.001 -24.924 0.027 0.014 0.001 -0.001 7.509
0.013 0.009 0.027 -24.948 0.041 -0.006 -0.004 -0.012
-0.002 -0.002 0.014 0.041 -24.937 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
-0.014 7.505 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.509 -0.012 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.012 7.520 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.514 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.002 0.002 0.001
0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.000 0.000 -0.000 -0.001 -0.005
0.002 -0.000 0.000 0.003 -0.001 0.002 -0.000 -0.001
0.001 0.004 -0.002 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 -0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.003 0.000 0.006 0.002 0.000 0.001 0.077 -0.005 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.139 -0.008 -0.005 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.019 0.151 0.035 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.003 0.045 -0.127 0.002
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.087 0.007 -0.093 0.053
0.018 -0.004 -0.000 0.006 0.002 0.106 -0.024 0.007 0.033 0.003 0.005 0.001 0.192 -0.016 -0.345 -0.060
-0.003 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.005 -0.031 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.006 0.015 -0.000 0.011 0.473 0.083 -0.001
0.006 0.001 0.003 0.016 0.006 0.033 0.013 0.030 0.081 0.043 0.044 0.007 -0.009 0.111 -0.332 0.011
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.113 -0.002 -0.000 -0.294 0.032 -0.278 0.100
0.000 0.002 0.000 0.002 0.000 0.005 0.009 0.015 0.044 -0.002 1.688 0.102 -0.031 -0.056 0.021 0.014
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.077 -0.139 0.019 -0.003 -0.087 0.192 -0.341 0.011 -0.009 -0.294 -0.031 -0.004 3.962 -0.007 0.090 -1.254
-0.005 -0.008 0.151 0.045 0.007 -0.016 0.005 0.473 0.111 0.032 -0.056 -0.016 -0.007 4.043 0.579 0.009
-0.130 -0.005 0.035 -0.127 -0.093 -0.345 -0.031 0.083 -0.332 -0.278 0.021 -0.005 0.090 0.579 3.828 -0.042
-0.044 0.085 -0.012 0.002 0.053 -0.060 0.111 -0.001 0.011 0.100 0.014 0.003 -1.254 0.009 -0.042 0.421
0.003 0.007 -0.090 -0.025 -0.003 0.010 0.008 -0.150 -0.026 -0.005 0.035 0.007 0.009 -1.293 -0.242 -0.001
0.080 0.003 -0.021 0.079 0.056 0.111 0.012 -0.025 0.105 0.088 -0.004 0.003 -0.043 -0.243 -1.231 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3207.32374 1662.53063 2222.39791 -242.00856 -206.50406 -338.03388
Hartree 4553.71342 3095.79284 3573.17174 -182.22189 -131.29363 -328.10680
E(xc) -385.98225 -386.22024 -385.80084 -0.18163 -0.21166 -0.08088
Local -8832.42163 -5846.61075 -6866.26168 420.28037 333.32691 663.80769
n-local -115.26565 -115.78449 -113.16718 0.18763 -0.57948 5.11995
augment 192.90197 194.41300 193.03366 -0.05978 -0.21718 -0.22648
Kinetic 1364.09849 1378.90566 1359.56377 3.73851 5.37244 -3.06592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5240391 -4.8654958 -4.9547566 -0.2653556 -0.1066647 -0.5863133
in kB -1.6729291 -2.3097443 -2.3521181 -0.1259694 -0.0506358 -0.2783342
external PRESSURE = -2.1115972 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
-----------------------------------------------------------------------------------------------
-.207E+02 -.193E+02 0.979E+01 0.208E+02 0.180E+02 -.113E+02 -.503E-01 0.135E+01 0.149E+01 0.108E-01 -.922E-01 0.174E-01
-.248E+02 -.231E+03 0.700E+02 0.185E+02 0.226E+03 -.599E+02 0.635E+01 0.479E+01 -.101E+02 0.936E-02 -.115E-01 -.474E-02
-.395E+02 0.715E+02 -.240E+03 0.325E+02 -.884E+02 0.236E+03 0.695E+01 0.169E+02 0.341E+01 -.190E-02 -.116E-01 -.112E-02
-.246E+03 0.134E+03 0.753E+02 0.260E+03 -.121E+03 -.664E+02 -.143E+02 -.129E+02 -.890E+01 0.148E-01 -.604E-02 0.152E-02
0.962E+02 0.108E+00 -.283E+02 -.722E+02 -.703E+00 0.163E+02 -.240E+02 0.613E+00 0.120E+02 -.334E-02 -.163E-02 0.452E-02
-.199E+03 -.208E+03 0.177E+02 0.202E+03 0.210E+03 -.176E+02 -.284E+01 -.186E+01 -.133E+00 0.212E-01 0.703E-02 0.534E-02
0.958E+02 -.175E+03 0.212E+03 -.982E+02 0.176E+03 -.215E+03 0.236E+01 -.103E+01 0.289E+01 -.119E-01 0.340E-02 -.163E-01
-.241E+03 0.645E+01 -.170E+03 0.244E+03 -.639E+01 0.171E+03 -.322E+01 -.558E-01 -.827E+00 -.174E-02 -.638E-02 -.251E-02
0.654E+02 -.101E+03 -.253E+03 -.675E+02 0.103E+03 0.255E+03 0.210E+01 -.184E+01 -.224E+01 -.346E-02 -.538E-02 -.298E-02
-.977E+02 0.929E+02 0.263E+03 0.975E+02 -.936E+02 -.266E+03 0.277E+00 0.633E+00 0.329E+01 0.538E-02 -.704E-02 0.154E-01
-.668E+02 0.282E+03 -.446E+02 0.662E+02 -.285E+03 0.458E+02 0.562E+00 0.307E+01 -.124E+01 0.344E-02 0.133E-01 -.828E-02
0.189E+03 -.157E+03 -.780E+01 -.190E+03 0.159E+03 0.714E+01 0.148E+01 -.233E+01 0.657E+00 0.177E-02 -.991E-02 0.542E-02
0.138E+03 0.157E+03 -.139E+03 -.139E+03 -.159E+03 0.140E+03 0.573E+00 0.252E+01 -.130E+01 0.220E-03 0.835E-02 -.334E-02
-.166E+02 -.953E+02 -.164E+01 0.158E+02 0.101E+03 0.194E+01 0.863E+00 -.533E+01 -.277E+00 0.211E-02 0.328E-02 0.700E-03
-.667E+02 -.307E+02 -.475E+02 0.693E+02 0.292E+02 0.523E+02 -.254E+01 0.144E+01 -.474E+01 0.331E-02 -.627E-03 0.238E-02
-.743E+02 -.243E+02 0.556E+02 0.777E+02 0.235E+02 -.595E+02 -.349E+01 0.782E+00 0.395E+01 0.385E-02 0.145E-03 -.891E-03
0.281E+02 -.902E+02 0.230E+02 -.293E+02 0.954E+02 -.225E+02 0.118E+01 -.523E+01 -.498E+00 -.170E-02 0.304E-02 -.152E-02
0.727E+02 -.974E+01 0.493E+02 -.776E+02 0.683E+01 -.496E+02 0.489E+01 0.290E+01 0.322E+00 -.329E-02 -.162E-02 -.156E-02
-.186E+02 -.212E+02 0.920E+02 0.211E+02 0.206E+02 -.967E+02 -.247E+01 0.583E+00 0.468E+01 0.213E-03 0.325E-06 -.374E-02
0.868E+02 0.113E+02 -.140E+02 -.913E+02 -.103E+02 0.184E+02 0.449E+01 -.933E+00 -.432E+01 -.365E-03 -.153E-02 0.149E-02
0.234E+02 0.133E+02 0.189E+02 -.234E+02 -.133E+02 -.189E+02 -.284E-01 0.123E-01 0.324E-01 0.350E-03 0.247E-03 0.111E-02
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-.452E+02 0.348E+02 -.818E+02 0.462E+02 -.374E+02 0.864E+02 -.980E+00 0.259E+01 -.465E+01 -.393E-03 -.825E-03 -.897E-03
-.113E+01 0.138E+02 -.972E+02 0.186E+01 -.158E+02 0.102E+03 -.746E+00 0.208E+01 -.493E+01 -.759E-03 -.655E-03 -.894E-03
0.607E+02 -.159E+02 -.436E+02 -.662E+02 0.155E+02 0.424E+02 0.547E+01 0.377E+00 0.119E+01 -.100E-02 -.126E-02 -.923E-03
-.744E+01 -.839E+02 -.475E+02 0.868E+01 0.891E+02 0.478E+02 -.125E+01 -.516E+01 -.306E+00 -.879E-03 -.831E-03 -.211E-04
-.327E+02 -.366E+02 0.765E+02 0.334E+02 0.416E+02 -.788E+02 -.629E+00 -.501E+01 0.229E+01 0.161E-02 -.415E-02 0.151E-02
-.654E+02 0.493E+02 0.559E+02 0.696E+02 -.523E+02 -.576E+02 -.417E+01 0.304E+01 0.171E+01 -.110E-02 0.553E-03 0.263E-02
0.389E+02 0.491E+02 0.721E+02 -.434E+02 -.513E+02 -.742E+02 0.453E+01 0.215E+01 0.202E+01 0.220E-02 -.620E-03 0.207E-02
0.434E+02 0.828E+02 0.163E+02 -.479E+02 -.853E+02 -.179E+02 0.448E+01 0.251E+01 0.160E+01 0.176E-02 0.231E-02 -.285E-03
-.158E+02 0.552E+02 -.704E+02 0.156E+02 -.548E+02 0.760E+02 0.211E+00 -.434E+00 -.558E+01 0.710E-03 0.138E-02 -.247E-02
-.622E+02 0.766E+02 0.890E+01 0.664E+02 -.798E+02 -.101E+02 -.419E+01 0.323E+01 0.121E+01 -.766E-03 0.285E-02 -.597E-03
0.153E+02 -.723E+02 0.306E+02 -.131E+02 0.763E+02 -.338E+02 -.226E+01 -.405E+01 0.318E+01 -.133E-02 -.155E-02 0.161E-02
0.815E+02 -.365E+01 0.268E+02 -.860E+02 0.221E+01 -.291E+02 0.449E+01 0.142E+01 0.227E+01 0.915E-03 -.983E-03 0.172E-02
0.443E+02 -.481E+02 -.606E+02 -.457E+02 0.502E+02 0.653E+02 0.134E+01 -.205E+01 -.466E+01 -.610E-04 -.147E-02 -.258E-03
0.329E+02 0.220E+01 -.827E+02 -.337E+02 -.663E+00 0.876E+02 0.779E+00 -.156E+01 -.494E+01 -.291E-03 0.287E-03 -.140E-02
-.853E+01 0.765E+02 -.265E+02 0.122E+02 -.808E+02 0.266E+02 -.370E+01 0.425E+01 -.501E-01 -.471E-03 0.124E-02 -.272E-03
0.756E+02 0.459E+02 0.601E+00 -.803E+02 -.479E+02 -.227E+01 0.462E+01 0.191E+01 0.164E+01 0.750E-03 0.160E-02 0.124E-03
0.327E+03 0.180E+03 0.289E+03 -.328E+03 -.193E+03 -.321E+03 0.109E+00 0.131E+02 0.318E+02 -.597E-02 -.188E-01 0.146E-01
-----------------------------------------------------------------------------------------------
0.176E+02 -.200E+02 -.254E+02 0.114E-12 -.284E-13 0.341E-12 -.176E+02 0.202E+02 0.254E+02 0.434E-01 -.141E+00 0.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12283 7.25289 7.15444 0.076839 -0.004387 -0.029756
8.44507 9.12051 6.34565 0.020184 -0.000589 -0.009953
8.56172 7.19394 9.16736 0.007397 0.009080 -0.024634
9.45930 5.83112 6.42252 0.010188 0.008342 -0.006981
4.86928 7.23660 8.39989 -0.019607 0.016943 0.027685
9.68769 9.83537 6.53819 0.006101 0.002583 -0.012160
7.65202 9.57750 5.22360 0.005682 0.004037 -0.013005
9.98812 7.23338 9.47269 0.002170 -0.000671 0.014844
7.77205 7.93930 10.13548 0.010533 -0.014385 -0.012768
9.46350 5.75079 4.96749 0.041026 -0.022004 -0.019119
9.28181 4.52261 7.04303 0.002980 -0.005168 -0.019830
3.97758 8.33763 8.27944 -0.036552 0.007081 0.005493
4.40225 6.17898 9.22947 -0.012638 -0.007156 0.036612
9.50366 10.92612 6.59089 -0.005801 0.000262 0.015356
10.17675 9.53357 7.47573 0.008671 -0.010592 -0.002832
10.41054 9.67013 5.71056 0.003371 0.013797 0.001013
7.41843 10.65488 5.33149 -0.012940 -0.004678 -0.000013
6.70847 9.01651 5.17006 0.003425 -0.012670 -0.017110
8.17776 9.45563 4.25281 0.007192 0.010839 -0.009737
5.72863 6.81817 7.06620 0.004502 0.053503 0.037154
2.85031 5.74205 5.61577 -0.033817 0.021765 0.045863
10.56881 6.72905 8.68536 0.008102 -0.003701 0.019705
10.38240 8.26644 9.58688 0.007301 -0.008852 0.009359
10.18187 6.70754 10.42757 -0.011362 0.001076 0.000168
7.93478 7.51105 11.14370 -0.009213 0.002639 -0.023191
6.70032 7.86487 9.89654 0.004497 0.001895 -0.027967
8.04051 9.01565 10.19385 -0.004825 0.012347 -0.014269
9.58244 6.75353 4.52847 0.022384 -0.011145 -0.002128
10.31085 5.12697 4.62749 0.011850 0.000086 0.007026
8.53459 5.30405 4.55625 0.018244 -0.007724 -0.017338
8.35769 4.00620 6.70776 0.022099 -0.015755 -0.010189
9.24035 4.62118 8.13810 0.015241 -0.015768 -0.013095
10.13603 3.86830 6.78877 0.020074 -0.002344 -0.014348
4.42216 9.13082 7.66145 -0.018751 0.008242 0.008132
3.01593 8.02860 7.80389 -0.003142 -0.015990 -0.003256
3.69714 8.76096 9.26889 -0.051355 0.009917 0.010726
4.23367 6.52028 10.27582 -0.055325 -0.018937 0.002695
5.12573 5.35139 9.24161 -0.022319 -0.003546 0.019701
3.41905 5.78446 8.88412 -0.021388 -0.000601 -0.024052
6.43359 6.65273 6.34582 -0.021016 0.002226 0.066201
-----------------------------------------------------------------------------------
total drift: 0.015351 -0.019488 0.004660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5688738461 eV
energy without entropy= -204.4582124741 energy(sigma->0) = -204.53198672
d Force =-0.7922594E-03[-0.806E-03,-0.778E-03] d Energy =-0.7989754E-03 0.672E-05
d Force =-0.7991325E+00[-0.799E+00,-0.800E+00] d Ewald =-0.7991328E+00 0.265E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.224E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.1796
eigenvalue spectrum of G is 17.8217 11.3417 11.3417 11.5138 11.5138 3.9548 3.9548 1.6755 1.6755 0.6912
0.6912 0.0552 0.1357 0.4125 0.9148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1595250E-02 (-0.1011507E-01)
number of electron 98.0000057 magnetization
augmentation part 10.3286887 magnetization
free energy = -0.204567272316E+03 energy without entropy= -0.204456790942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6475248E-03 (-0.6135936E-03)
number of electron 98.0000057 magnetization
augmentation part 10.3315134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1073
0.1073
free energy = -0.204567919841E+03 energy without entropy= -0.204453385175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8573660E-03 (-0.6440953E-03)
number of electron 98.0000057 magnetization
augmentation part 10.3268473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2288
0.3872 0.0704
free energy = -0.204567062475E+03 energy without entropy= -0.204455632721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4474254E-03 (-0.1249900E-03)
number of electron 98.0000057 magnetization
augmentation part 10.3308812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3751
0.9568 0.1045 0.0639
free energy = -0.204567509901E+03 energy without entropy= -0.204458874673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.9968107E-04 (-0.3700925E-04)
number of electron 98.0000057 magnetization
augmentation part 10.3285469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5091
1.1434 0.7260 0.1038 0.0632
free energy = -0.204567410219E+03 energy without entropy= -0.204456564616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3935799E-04 (-0.2246537E-04)
number of electron 98.0000057 magnetization
augmentation part 10.3287173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6894
2.0355 0.9758 0.0633 0.1037 0.2688
free energy = -0.204567449577E+03 energy without entropy= -0.204456298188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.5725517E-05 (-0.8876242E-05)
number of electron 98.0000057 magnetization
augmentation part 10.3287173 magnetization
free energy = -0.204567443852E+03 energy without entropy= -0.204456427099E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8430 2 -72.8925 3 -72.7518 4 -72.7471 5 -72.9911
6 -58.8283 7 -58.6226 8 -58.6874 9 -58.5906 10 -58.6027
11 -58.5884 12 -58.8084 13 -58.7930 14 -41.4912 15 -41.7169
16 -41.4018 17 -41.3415 18 -41.3508 19 -41.2733 20 -41.9670
21 -39.6214 22 -41.5214 23 -41.2979 24 -41.3648 25 -41.3117
26 -41.3803 27 -41.1958 28 -41.4976 29 -41.3559 30 -41.1593
31 -41.1902 32 -41.4355 33 -41.3699 34 -41.5307 35 -41.6728
36 -41.7474 37 -41.7557 38 -41.4931 39 -41.6612 40 -78.8880
E-fermi : -4.4410 XC(G=0): -1.3514 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7039 2.00000
2 -25.4860 2.00000
3 -25.4361 2.00000
4 -25.3125 2.00000
5 -25.2093 2.00000
6 -22.5104 2.00000
7 -21.9957 2.00000
8 -21.7422 2.00000
9 -21.6375 2.00000
10 -21.4889 2.00000
11 -17.2251 2.00000
12 -17.1297 2.00000
13 -17.0070 2.00000
14 -16.9250 2.00000
15 -14.8945 2.00000
16 -14.4262 2.00000
17 -14.3846 2.00000
18 -14.3537 2.00000
19 -12.3437 2.00000
20 -11.2434 2.00000
21 -11.1340 2.00000
22 -10.9394 2.00000
23 -10.7631 2.00000
24 -10.7240 2.00000
25 -10.6450 2.00000
26 -10.5829 2.00000
27 -10.4869 2.00000
28 -10.4184 2.00000
29 -10.3923 2.00000
30 -10.2513 2.00000
31 -9.7671 2.00000
32 -9.1257 2.00000
33 -9.0507 2.00000
34 -9.0103 2.00000
35 -8.9753 2.00000
36 -8.8740 2.00000
37 -8.6395 2.00000
38 -8.5648 2.00000
39 -8.4612 2.00000
40 -8.3709 2.00000
41 -7.5168 2.00000
42 -7.2523 2.00000
43 -7.0971 2.00000
44 -5.9484 2.00000
45 -5.6905 2.00000
46 -4.8538 2.01292
47 -4.6062 1.99297
48 -4.5434 1.75336
49 -4.4784 1.31073
50 -4.4327 0.93002
51 -1.2955 -0.00000
52 -0.4096 -0.00000
53 0.0025 -0.00000
54 0.1103 -0.00000
55 0.1517 -0.00000
56 0.3011 -0.00000
57 0.3708 -0.00000
58 0.5867 -0.00000
59 0.6968 -0.00000
60 0.7432 -0.00000
61 0.8269 -0.00000
62 0.9505 0.00000
63 0.9639 0.00000
64 0.9906 0.00000
65 1.0573 0.00000
66 1.0862 0.00000
67 1.2311 0.00000
68 1.2841 0.00000
69 1.3447 0.00000
70 1.3854 0.00000
71 1.4622 0.00000
72 1.4763 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
-24.938 0.028 -0.002 0.013 -0.002 7.515 -0.014 0.001
0.028 -24.918 0.001 0.009 -0.002 -0.014 7.505 -0.001
-0.002 0.001 -24.924 0.027 0.014 0.001 -0.001 7.509
0.013 0.009 0.027 -24.948 0.041 -0.006 -0.004 -0.013
-0.002 -0.002 0.014 0.041 -24.937 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
-0.014 7.505 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.509 -0.013 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.013 7.520 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.514 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.001 0.002 0.001
-0.000 0.003 -0.002 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.000 0.000 -0.000 -0.001 -0.005
0.002 -0.000 0.000 0.003 -0.001 0.002 -0.000 -0.001
0.000 0.004 -0.002 -0.000 -0.006 -0.001 0.003 -0.000
-0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 -0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.003 0.000 0.006 0.002 0.000 0.001 0.077 -0.005 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.140 -0.008 -0.005 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.019 0.150 0.035 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.003 0.045 -0.128 0.003
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.087 0.007 -0.093 0.053
0.018 -0.004 -0.000 0.006 0.002 0.106 -0.024 0.007 0.033 0.003 0.005 0.001 0.192 -0.016 -0.345 -0.060
-0.003 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.005 -0.032 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.006 0.015 -0.000 0.010 0.472 0.083 -0.001
0.006 0.001 0.003 0.016 0.006 0.033 0.013 0.030 0.082 0.043 0.044 0.007 -0.009 0.111 -0.332 0.011
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.113 -0.002 -0.000 -0.294 0.032 -0.278 0.100
0.000 0.002 0.000 0.002 0.000 0.005 0.009 0.015 0.044 -0.002 1.688 0.102 -0.030 -0.058 0.021 0.014
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.077 -0.140 0.019 -0.003 -0.087 0.192 -0.341 0.010 -0.009 -0.294 -0.030 -0.004 3.962 -0.006 0.089 -1.254
-0.005 -0.008 0.150 0.045 0.007 -0.016 0.005 0.472 0.111 0.032 -0.058 -0.016 -0.006 4.043 0.582 0.009
-0.130 -0.005 0.035 -0.128 -0.093 -0.345 -0.032 0.083 -0.332 -0.278 0.021 -0.005 0.089 0.582 3.828 -0.042
-0.044 0.085 -0.011 0.003 0.053 -0.060 0.111 -0.001 0.011 0.100 0.014 0.003 -1.254 0.009 -0.042 0.421
0.003 0.007 -0.089 -0.025 -0.003 0.010 0.008 -0.150 -0.025 -0.005 0.036 0.007 0.009 -1.293 -0.243 -0.000
0.080 0.003 -0.021 0.079 0.056 0.111 0.012 -0.025 0.105 0.088 -0.004 0.003 -0.042 -0.244 -1.231 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 12.10786 12.10786 12.10786
Ewald 3206.61384 1662.24207 2224.09820 -241.99834 -206.59873 -337.08916
Hartree 4553.16533 3095.54199 3574.69711 -182.31901 -131.23388 -327.24440
E(xc) -385.98246 -386.22055 -385.79955 -0.18162 -0.21193 -0.08108
Local -8831.16036 -5846.07600 -6869.47955 420.38762 333.33030 661.95983
n-local -115.27721 -115.79555 -113.17333 0.18225 -0.58049 5.13488
augment 192.90197 194.41536 193.03402 -0.06055 -0.21613 -0.22706
Kinetic 1364.10390 1378.94232 1359.53269 3.74667 5.38619 -3.05571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5271203 -4.8424984 -4.9825390 -0.2429864 -0.1246672 -0.6026998
in kB -1.6743917 -2.2988270 -2.3653070 -0.1153503 -0.0591819 -0.2861132
external PRESSURE = -2.1128419 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
-----------------------------------------------------------------------------------------------
-.206E+02 -.191E+02 0.913E+01 0.207E+02 0.178E+02 -.107E+02 -.582E-01 0.135E+01 0.151E+01 0.761E-02 0.817E-02 -.553E-02
-.247E+02 -.231E+03 0.698E+02 0.184E+02 0.226E+03 -.598E+02 0.636E+01 0.479E+01 -.101E+02 0.523E-03 -.170E-04 0.136E-02
-.396E+02 0.716E+02 -.240E+03 0.327E+02 -.885E+02 0.236E+03 0.695E+01 0.169E+02 0.341E+01 0.924E-03 -.341E-03 -.114E-02
-.246E+03 0.135E+03 0.754E+02 0.260E+03 -.122E+03 -.665E+02 -.142E+02 -.129E+02 -.889E+01 -.145E-03 0.151E-02 -.556E-03
0.965E+02 0.310E+00 -.281E+02 -.725E+02 -.921E+00 0.160E+02 -.240E+02 0.633E+00 0.121E+02 0.461E-03 -.119E-02 -.224E-02
-.199E+03 -.208E+03 0.178E+02 0.202E+03 0.210E+03 -.177E+02 -.284E+01 -.186E+01 -.125E+00 -.482E-02 -.342E-02 -.117E-02
0.957E+02 -.175E+03 0.212E+03 -.981E+02 0.176E+03 -.215E+03 0.236E+01 -.103E+01 0.289E+01 0.478E-02 -.172E-02 0.510E-02
-.241E+03 0.641E+01 -.170E+03 0.244E+03 -.635E+01 0.171E+03 -.322E+01 -.620E-01 -.825E+00 -.136E-02 0.215E-04 -.133E-02
0.654E+02 -.101E+03 -.253E+03 -.674E+02 0.103E+03 0.255E+03 0.209E+01 -.183E+01 -.225E+01 0.154E-02 -.702E-03 -.131E-02
-.978E+02 0.929E+02 0.263E+03 0.975E+02 -.936E+02 -.266E+03 0.264E+00 0.627E+00 0.330E+01 0.958E-03 0.589E-03 0.817E-03
-.668E+02 0.282E+03 -.446E+02 0.663E+02 -.285E+03 0.458E+02 0.568E+00 0.307E+01 -.125E+01 0.793E-04 0.553E-03 -.472E-03
0.189E+03 -.157E+03 -.788E+01 -.190E+03 0.160E+03 0.723E+01 0.147E+01 -.234E+01 0.664E+00 -.635E-03 0.209E-02 -.102E-02
0.138E+03 0.157E+03 -.139E+03 -.139E+03 -.159E+03 0.140E+03 0.568E+00 0.252E+01 -.131E+01 0.586E-03 -.237E-02 0.106E-02
-.167E+02 -.953E+02 -.162E+01 0.158E+02 0.101E+03 0.191E+01 0.861E+00 -.533E+01 -.276E+00 -.337E-03 -.715E-03 -.112E-03
-.667E+02 -.307E+02 -.475E+02 0.693E+02 0.293E+02 0.522E+02 -.254E+01 0.144E+01 -.474E+01 -.576E-03 -.266E-03 -.589E-03
-.743E+02 -.242E+02 0.556E+02 0.778E+02 0.234E+02 -.595E+02 -.349E+01 0.785E+00 0.395E+01 -.551E-03 -.242E-03 0.165E-03
0.281E+02 -.902E+02 0.230E+02 -.293E+02 0.954E+02 -.225E+02 0.118E+01 -.523E+01 -.497E+00 0.620E-03 -.553E-03 0.463E-03
0.727E+02 -.977E+01 0.493E+02 -.776E+02 0.686E+01 -.496E+02 0.489E+01 0.290E+01 0.322E+00 0.103E-02 0.191E-03 0.525E-03
-.186E+02 -.212E+02 0.920E+02 0.211E+02 0.206E+02 -.967E+02 -.247E+01 0.586E+00 0.467E+01 0.415E-03 -.406E-04 0.768E-03
0.869E+02 0.114E+02 -.139E+02 -.914E+02 -.105E+02 0.183E+02 0.450E+01 -.925E+00 -.432E+01 0.592E-03 -.144E-03 -.382E-05
0.234E+02 0.133E+02 0.189E+02 -.234E+02 -.133E+02 -.189E+02 -.283E-01 0.122E-01 0.322E-01 -.233E-03 0.162E-03 0.511E-03
-.849E+02 0.306E+02 0.432E+01 0.879E+02 -.332E+02 -.827E+01 -.303E+01 0.259E+01 0.397E+01 -.218E-03 -.109E-04 -.429E-03
-.628E+02 -.624E+02 -.385E+02 0.647E+02 0.673E+02 0.391E+02 -.192E+01 -.490E+01 -.576E+00 -.169E-03 -.913E-04 -.362E-03
-.452E+02 0.348E+02 -.817E+02 0.462E+02 -.374E+02 0.864E+02 -.980E+00 0.259E+01 -.465E+01 -.176E-03 -.148E-05 -.312E-03
-.113E+01 0.138E+02 -.972E+02 0.187E+01 -.158E+02 0.102E+03 -.747E+00 0.208E+01 -.493E+01 0.121E-03 -.950E-04 -.213E-03
0.607E+02 -.159E+02 -.436E+02 -.662E+02 0.155E+02 0.424E+02 0.547E+01 0.375E+00 0.119E+01 0.343E-03 -.250E-04 -.128E-03
-.744E+01 -.839E+02 -.475E+02 0.868E+01 0.890E+02 0.478E+02 -.125E+01 -.515E+01 -.305E+00 0.141E-03 -.244E-04 -.317E-03
-.327E+02 -.366E+02 0.765E+02 0.334E+02 0.416E+02 -.788E+02 -.628E+00 -.501E+01 0.229E+01 0.282E-03 0.376E-04 0.314E-03
-.655E+02 0.493E+02 0.559E+02 0.696E+02 -.523E+02 -.576E+02 -.417E+01 0.305E+01 0.171E+01 0.596E-04 0.203E-03 0.157E-03
0.389E+02 0.491E+02 0.722E+02 -.434E+02 -.513E+02 -.742E+02 0.453E+01 0.214E+01 0.202E+01 0.592E-03 0.380E-04 0.350E-03
0.434E+02 0.828E+02 0.163E+02 -.479E+02 -.854E+02 -.179E+02 0.448E+01 0.251E+01 0.159E+01 0.266E-03 0.292E-03 -.198E-04
-.158E+02 0.552E+02 -.704E+02 0.156E+02 -.548E+02 0.760E+02 0.208E+00 -.436E+00 -.558E+01 0.282E-04 0.525E-04 -.360E-03
-.622E+02 0.766E+02 0.891E+01 0.664E+02 -.798E+02 -.101E+02 -.419E+01 0.323E+01 0.121E+01 -.787E-04 0.226E-03 -.327E-04
0.153E+02 -.723E+02 0.306E+02 -.131E+02 0.764E+02 -.338E+02 -.226E+01 -.406E+01 0.318E+01 0.879E-04 0.375E-03 -.132E-03
0.816E+02 -.368E+01 0.267E+02 -.860E+02 0.224E+01 -.290E+02 0.449E+01 0.142E+01 0.227E+01 -.374E-03 0.669E-04 -.281E-03
0.443E+02 -.481E+02 -.606E+02 -.456E+02 0.502E+02 0.653E+02 0.133E+01 -.205E+01 -.466E+01 -.361E-03 0.370E-03 0.122E-03
0.328E+02 0.216E+01 -.827E+02 -.337E+02 -.616E+00 0.876E+02 0.773E+00 -.156E+01 -.495E+01 -.168E-03 -.286E-03 0.380E-03
-.850E+01 0.765E+02 -.265E+02 0.122E+02 -.808E+02 0.266E+02 -.370E+01 0.426E+01 -.471E-01 0.302E-03 -.340E-03 0.983E-04
0.757E+02 0.459E+02 0.514E+00 -.803E+02 -.478E+02 -.217E+01 0.462E+01 0.191E+01 0.164E+01 -.256E-03 -.365E-03 -.940E-04
0.327E+03 0.180E+03 0.290E+03 -.327E+03 -.193E+03 -.322E+03 0.775E-01 0.130E+02 0.319E+02 0.366E-02 -.319E-03 0.112E-02
-----------------------------------------------------------------------------------------------
0.177E+02 -.201E+02 -.255E+02 -.568E-12 0.568E-13 -.114E-12 -.177E+02 0.201E+02 0.255E+02 0.155E-01 0.166E-02 -.484E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12180 7.25279 7.15498 0.079018 -0.000228 -0.023005
8.44416 9.12046 6.34646 0.016468 0.001376 -0.021610
8.56192 7.19388 9.16789 0.008634 0.007331 -0.024700
9.45792 5.83102 6.42271 0.013218 0.011916 -0.008094
4.86974 7.23595 8.39837 -0.021351 0.021002 0.026304
9.68702 9.83484 6.53816 0.009013 0.005756 0.001995
7.65137 9.57724 5.22375 0.010925 0.006014 -0.005639
9.98837 7.23377 9.47318 0.002169 -0.007322 0.018157
7.77256 7.93908 10.13628 0.007281 -0.003697 -0.017024
9.46279 5.75126 4.96753 0.019057 -0.030324 -0.010789
9.28091 4.52261 7.04337 0.013017 -0.005436 -0.021474
3.97857 8.33780 8.27882 -0.041445 -0.005261 0.021456
4.40339 6.17904 9.22930 -0.019076 -0.005491 0.028997
9.50341 10.92576 6.59053 -0.004995 -0.001154 0.014142
10.17615 9.53328 7.47600 0.006994 -0.008862 -0.008700
10.40963 9.66895 5.71065 0.005995 0.012647 -0.003350
7.41827 10.65475 5.33135 -0.013015 -0.005005 -0.000850
6.70785 9.01657 5.17019 -0.000863 -0.015900 -0.017611
8.17749 9.45493 4.25329 0.008329 0.009980 -0.011166
5.72790 6.81797 7.06382 0.006576 0.053079 0.035509
2.85172 5.74030 5.61177 -0.032897 0.021189 0.045082
10.56935 6.72948 8.68611 0.008158 -0.004413 0.017668
10.38248 8.26675 9.58754 0.007471 -0.005616 0.008689
10.18219 6.70791 10.42823 -0.012395 0.002889 -0.004216
7.93526 7.51104 11.14446 -0.007816 -0.000090 -0.020767
6.70079 7.86489 9.89749 0.004590 0.001119 -0.027551
8.04100 9.01569 10.19460 -0.005808 0.006056 -0.014454
9.58155 6.75402 4.52914 0.024497 -0.005462 -0.005122
10.30982 5.12750 4.62781 0.019220 -0.004300 0.003633
8.53352 5.30470 4.55586 0.027972 -0.003790 -0.014371
8.35709 4.00574 6.70860 0.017924 -0.017754 -0.012093
9.23995 4.62144 8.13839 0.014675 -0.016294 -0.012051
10.13553 3.86858 6.78893 0.015501 -0.000314 -0.012912
4.42282 9.13054 7.66062 -0.014301 0.014482 0.002216
3.01620 8.02930 7.80462 -0.003544 -0.014843 -0.003576
3.69958 8.76104 9.26897 -0.049191 0.008900 0.004469
4.23621 6.52111 10.27546 -0.054832 -0.018466 0.006722
5.12643 5.35109 9.24086 -0.021923 -0.003934 0.020158
3.41945 5.78480 8.88532 -0.017417 -0.000310 -0.021540
6.43354 6.65384 6.34373 -0.025834 0.000529 0.067466
-----------------------------------------------------------------------------------
total drift: 0.012158 -0.007640 0.012401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5674438519 eV
energy without entropy= -204.4564270994 energy(sigma->0) = -204.53043827
d Force =-0.1416702E-02[-0.144E-02,-0.139E-02] d Energy =-0.1429994E-02 0.133E-04
d Force =-0.7018318E+00[-0.700E+00,-0.703E+00] d Ewald =-0.7018319E+00 0.205E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.221E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.8074
eigenvalue spectrum of G is 19.2495 15.3734 8.2264 7.3119 7.3119 4.4524 4.4524 1.5096 1.4155 0.8970
0.6374 0.6374 0.3006 0.3006 0.0343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1067812E-02 (-0.4661403E-01)
number of electron 98.0000056 magnetization
augmentation part 10.3299614 magnetization
free energy = -0.204568517389E+03 energy without entropy= -0.204456605421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4690791E-02 (-0.4262378E-02)
number of electron 98.0000055 magnetization
augmentation part 10.3148630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0813
0.0813
free energy = -0.204573208180E+03 energy without entropy= -0.204469613999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6021803E-02 (-0.3968355E-02)
number of electron 98.0000055 magnetization
augmentation part 10.3318740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
0.6574 0.0645
free energy = -0.204567186377E+03 energy without entropy= -0.204457827256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2476179E-02 (-0.2923910E-03)
number of electron 98.0000056 magnetization
augmentation part 10.3257808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4066
1.0464 0.0635 0.1098
free energy = -0.204569662556E+03 energy without entropy= -0.204451755781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7942787E-03 (-0.1647586E-03)
number of electron 98.0000056 magnetization
augmentation part 10.3299104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
1.3090 0.4278 0.0633 0.1013
free energy = -0.204568868277E+03 energy without entropy= -0.204457946271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2753302E-03 (-0.4657742E-04)
number of electron 98.0000056 magnetization
augmentation part 10.3292419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.2324 0.9657 0.2552 0.0633 0.1009
free energy = -0.204569143607E+03 energy without entropy= -0.204458338268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1320927E-04 (-0.1302675E-04)
number of electron 98.0000056 magnetization
augmentation part 10.3291481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
2.3468 0.8884 0.8884 0.2568 0.0633 0.1009
free energy = -0.204569156816E+03 energy without entropy= -0.204458141384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1050965E-04 (-0.5505058E-05)
number of electron 98.0000056 magnetization
augmentation part 10.3290948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
2.3593 0.9661 0.9661 0.0633 0.1009 0.2573 0.3052
free energy = -0.204569167326E+03 energy without entropy= -0.204458138041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1928113E-05 (-0.2156968E-05)
number of electron 98.0000056 magnetization
augmentation part 10.3290948 magnetization
free energy = -0.204569165398E+03 energy without entropy= -0.204457992460E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8430 2 -72.8913 3 -72.7522 4 -72.7495 5 -72.9902
6 -58.8272 7 -58.6202 8 -58.6884 9 -58.5897 10 -58.6043
11 -58.5904 12 -58.8073 13 -58.7925 14 -41.4907 15 -41.7184
16 -41.3996 17 -41.3395 18 -41.3484 19 -41.2709 20 -41.9670
21 -39.6219 22 -41.5230 23 -41.2993 24 -41.3658 25 -41.3105
26 -41.3780 27 -41.1960 28 -41.5000 29 -41.3557 30 -41.1621
31 -41.1909 32 -41.4373 33 -41.3716 34 -41.5277 35 -41.6708
36 -41.7490 37 -41.7575 38 -41.4903 39 -41.6607 40 -78.8864
E-fermi : -4.4407 XC(G=0): -1.3570 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7031 2.00000
2 -25.4863 2.00000
3 -25.4363 2.00000
4 -25.3126 2.00000
5 -25.2089 2.00000
6 -22.5102 2.00000
7 -21.9955 2.00000
8 -21.7412 2.00000
9 -21.6366 2.00000
10 -21.4892 2.00000
11 -17.2222 2.00000
12 -17.1279 2.00000
13 -17.0080 2.00000
14 -16.9275 2.00000
15 -14.8954 2.00000
16 -14.4257 2.00000
17 -14.3846 2.00000
18 -14.3546 2.00000
19 -12.3435 2.00000
20 -11.2434 2.00000
21 -11.1333 2.00000
22 -10.9406 2.00000
23 -10.7626 2.00000
24 -10.7215 2.00000
25 -10.6441 2.00000
26 -10.5814 2.00000
27 -10.4877 2.00000
28 -10.4185 2.00000
29 -10.3937 2.00000
30 -10.2528 2.00000
31 -9.7679 2.00000
32 -9.1252 2.00000
33 -9.0496 2.00000
34 -9.0096 2.00000
35 -8.9755 2.00000
36 -8.8755 2.00000
37 -8.6362 2.00000
38 -8.5645 2.00000
39 -8.4623 2.00000
40 -8.3730 2.00000
41 -7.5170 2.00000
42 -7.2530 2.00000
43 -7.0984 2.00000
44 -5.9467 2.00000
45 -5.6912 2.00000
46 -4.8526 2.01312
47 -4.6053 1.99130
48 -4.5434 1.75482
49 -4.4778 1.30824
50 -4.4327 0.93252
51 -1.2946 -0.00000
52 -0.4114 -0.00000
53 0.0012 -0.00000
54 0.1091 -0.00000
55 0.1512 -0.00000
56 0.2986 -0.00000
57 0.3688 -0.00000
58 0.5862 -0.00000
59 0.6930 -0.00000
60 0.7374 -0.00000
61 0.8243 -0.00000
62 0.9479 0.00000
63 0.9620 0.00000
64 0.9874 0.00000
65 1.0522 0.00000
66 1.0840 0.00000
67 1.2287 0.00000
68 1.2770 0.00000
69 1.3410 0.00000
70 1.3822 0.00000
71 1.4606 0.00000
72 1.4706 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
-24.938 0.028 -0.001 0.013 -0.002 7.515 -0.014 0.001
0.028 -24.918 0.001 0.008 -0.002 -0.014 7.505 -0.001
-0.001 0.001 -24.924 0.027 0.014 0.001 -0.001 7.509
0.013 0.008 0.027 -24.948 0.041 -0.006 -0.004 -0.013
-0.002 -0.002 0.014 0.041 -24.936 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
-0.014 7.505 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.509 -0.013 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.013 7.520 -0.020 0.002 0.001 0.004
0.001 0.001 -0.007 -0.020 7.514 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.001 0.002 0.001
-0.000 0.003 -0.001 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 -0.000 0.000 -0.000 -0.001 -0.005
0.002 -0.000 0.000 0.003 -0.001 0.002 -0.000 -0.001
0.000 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.005 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.017 -0.004 0.000 0.006 0.002 0.000 0.001 0.077 -0.004 -0.129 -0.045
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.140 -0.007 -0.004 0.086
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.018 0.150 0.036 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.003 0.045 -0.128 0.002
0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.088 0.007 -0.094 0.053
0.017 -0.004 0.000 0.006 0.002 0.106 -0.024 0.007 0.033 0.003 0.005 0.001 0.193 -0.015 -0.343 -0.060
-0.004 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.341 0.005 -0.030 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.122 0.030 0.006 0.015 -0.000 0.010 0.472 0.084 -0.001
0.006 0.001 0.003 0.016 0.006 0.033 0.013 0.030 0.082 0.043 0.044 0.007 -0.007 0.112 -0.332 0.010
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.113 -0.002 -0.000 -0.294 0.032 -0.280 0.100
0.000 0.002 0.000 0.002 0.000 0.005 0.009 0.015 0.044 -0.002 1.688 0.102 -0.029 -0.059 0.021 0.013
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.077 -0.140 0.018 -0.003 -0.088 0.193 -0.341 0.010 -0.007 -0.294 -0.029 -0.004 3.962 -0.006 0.084 -1.254
-0.004 -0.007 0.150 0.045 0.007 -0.015 0.005 0.472 0.112 0.032 -0.059 -0.016 -0.006 4.041 0.581 0.009
-0.129 -0.004 0.036 -0.128 -0.094 -0.343 -0.030 0.084 -0.332 -0.280 0.021 -0.005 0.084 0.581 3.832 -0.039
-0.045 0.086 -0.011 0.002 0.053 -0.060 0.111 -0.001 0.010 0.100 0.013 0.003 -1.254 0.009 -0.039 0.421
0.002 0.006 -0.089 -0.026 -0.003 0.009 0.008 -0.150 -0.026 -0.005 0.036 0.007 0.009 -1.293 -0.243 -0.001
0.079 0.003 -0.021 0.079 0.056 0.110 0.012 -0.025 0.105 0.088 -0.004 0.003 -0.040 -0.243 -1.232 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 12.10786 12.10786 12.10786
Ewald 3207.36116 1659.12460 2224.04759 -244.23495 -207.23100 -337.35562
Hartree 4553.62982 3092.80054 3574.66607 -183.97371 -131.68668 -327.46742
E(xc) -385.98231 -386.22293 -385.80141 -0.18332 -0.21316 -0.08070
Local -8832.40510 -5840.23393 -6869.32554 424.24504 334.41731 662.43065
n-local -115.28279 -115.81814 -113.20075 0.14143 -0.57874 5.12649
augment 192.90706 194.41985 193.03793 -0.05629 -0.21422 -0.22316
Kinetic 1364.12622 1379.01146 1359.48305 3.81568 5.39063 -3.07216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5380623 -4.8106915 -4.9851802 -0.2461070 -0.1158602 -0.6419053
in kB -1.6795862 -2.2837277 -2.3665608 -0.1168317 -0.0550011 -0.3047248
external PRESSURE = -2.1099582 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
-----------------------------------------------------------------------------------------------
-.209E+02 -.176E+02 0.912E+01 0.210E+02 0.163E+02 -.107E+02 -.498E-01 0.131E+01 0.154E+01 -.104E-02 0.925E-02 0.109E-01
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0.189E+03 -.157E+03 -.789E+01 -.190E+03 0.159E+03 0.723E+01 0.147E+01 -.233E+01 0.666E+00 -.183E-02 -.125E-02 0.374E-02
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0.281E+02 -.902E+02 0.230E+02 -.293E+02 0.954E+02 -.225E+02 0.119E+01 -.523E+01 -.503E+00 0.323E-04 0.351E-04 -.683E-04
0.726E+02 -.971E+01 0.494E+02 -.775E+02 0.679E+01 -.498E+02 0.489E+01 0.291E+01 0.329E+00 0.230E-03 -.315E-04 0.137E-06
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0.868E+02 0.114E+02 -.140E+02 -.913E+02 -.104E+02 0.184E+02 0.449E+01 -.921E+00 -.433E+01 0.198E-03 0.998E-04 0.144E-06
0.234E+02 0.133E+02 0.189E+02 -.234E+02 -.133E+02 -.189E+02 -.284E-01 0.121E-01 0.321E-01 -.366E-03 -.259E-04 0.344E-03
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0.607E+02 -.158E+02 -.435E+02 -.662E+02 0.154E+02 0.423E+02 0.547E+01 0.382E+00 0.120E+01 0.306E-03 -.131E-03 -.138E-03
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0.388E+02 0.489E+02 0.722E+02 -.433E+02 -.511E+02 -.743E+02 0.452E+01 0.214E+01 0.203E+01 0.327E-03 -.247E-03 -.487E-03
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0.757E+02 0.458E+02 0.532E+00 -.804E+02 -.477E+02 -.219E+01 0.463E+01 0.190E+01 0.164E+01 -.389E-03 0.209E-03 0.255E-03
0.328E+03 0.179E+03 0.290E+03 -.328E+03 -.192E+03 -.322E+03 0.150E+00 0.129E+02 0.319E+02 -.901E-02 0.877E-02 0.328E-02
-----------------------------------------------------------------------------------------------
0.176E+02 -.199E+02 -.255E+02 0.568E-13 0.000E+00 0.000E+00 -.176E+02 0.199E+02 0.255E+02 -.681E-02 0.754E-02 0.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12206 7.25166 7.15420 0.078932 -0.001953 -0.023912
8.44347 9.11929 6.34586 0.018927 0.003008 -0.021908
8.56436 7.19428 9.16693 0.012611 0.009558 -0.021726
9.45632 5.82984 6.42064 0.018131 0.013678 -0.009700
4.86925 7.23761 8.40055 -0.026242 0.013859 0.032256
9.68610 9.83390 6.53824 0.004309 0.005401 -0.011658
7.65101 9.57642 5.22300 0.019686 0.010061 -0.004271
9.99016 7.23386 9.47580 -0.004493 -0.010319 0.009639
7.77306 7.93895 10.13402 -0.000168 -0.007222 -0.013262
9.46428 5.75084 4.96542 0.025196 -0.038782 -0.003388
9.28187 4.52173 7.04231 0.009080 -0.006773 -0.023841
3.97679 8.33830 8.28083 -0.039480 0.002310 0.009311
4.40161 6.18025 9.23063 -0.004456 -0.016131 0.022517
9.50183 10.92462 6.59125 -0.002908 0.000500 0.015190
10.17523 9.53167 7.47560 0.010059 -0.009490 -0.002970
10.40856 9.66878 5.71019 0.003857 0.015029 0.001946
7.41708 10.65367 5.33182 -0.013885 -0.005597 -0.001936
6.70815 9.01499 5.16789 -0.002740 -0.017064 -0.016075
8.17850 9.45588 4.25295 0.006025 0.010303 -0.009026
5.72658 6.82136 7.06595 0.001301 0.055244 0.041714
2.85411 5.73926 5.60844 -0.032586 0.021216 0.044837
10.57342 6.72955 8.69050 0.006043 -0.004975 0.014795
10.38433 8.26659 9.59146 0.005618 -0.002746 0.006427
10.18133 6.70807 10.43134 -0.013216 0.000887 -0.002215
7.93411 7.51165 11.14295 -0.006619 0.000757 -0.026027
6.70180 7.86355 9.89318 0.002714 0.002688 -0.025788
8.03997 9.01586 10.19224 -0.003789 0.007893 -0.014461
9.58603 6.75358 4.52825 0.024510 0.000059 -0.007903
10.31145 5.12581 4.62783 0.015424 -0.000994 0.003102
8.53565 5.30620 4.55056 0.024763 -0.006252 -0.012804
8.35809 4.00288 6.71018 0.019584 -0.015074 -0.013699
9.24288 4.62176 8.13729 0.013851 -0.017287 -0.011097
10.13690 3.86883 6.78701 0.018531 -0.003570 -0.013486
4.41898 9.13089 7.66057 -0.016183 0.009555 0.006811
3.01378 8.02789 7.80915 -0.002865 -0.011955 -0.002569
3.69952 8.76257 9.27083 -0.050987 0.012140 0.009683
4.23539 6.52171 10.27691 -0.055150 -0.017085 0.012594
5.12371 5.35092 9.24135 -0.030082 0.006842 0.020182
3.41716 5.78814 8.88638 -0.020661 -0.003259 -0.021139
6.43082 6.65807 6.34462 -0.012646 -0.004460 0.063856
-----------------------------------------------------------------------------------
total drift: 0.015457 -0.018279 0.009221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5691653980 eV
energy without entropy= -204.4579924596 energy(sigma->0) = -204.53210775
d Force = 0.1713592E-02[ 0.162E-02, 0.181E-02] d Energy = 0.1721546E-02-0.795E-05
d Force = 0.2420756E+01[ 0.243E+01, 0.241E+01] d Ewald = 0.2420755E+01 0.130E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.225E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.3629
eigenvalue spectrum of G is 19.7337 20.3545 9.6162 9.6162 10.6914 2.2883 2.2883 1.3228 1.1833 0.8973
0.7039 0.7039 0.4854 0.4854 0.0724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4218578E-02 (-0.1990250E+00)
number of electron 98.0000036 magnetization
augmentation part 10.3306357 magnetization
free energy = -0.204573385904E+03 energy without entropy= -0.204460455043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1934416E-01 (-0.1483453E-01)
number of electron 98.0000035 magnetization
augmentation part 10.3047019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0898
0.0898
free energy = -0.204592730064E+03 energy without entropy= -0.204509913630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2238325E-01 (-0.1584089E-01)
number of electron 98.0000035 magnetization
augmentation part 10.3374688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2553
0.4448 0.0658
free energy = -0.204570346818E+03 energy without entropy= -0.204465244592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7434319E-02 (-0.1716337E-02)
number of electron 98.0000036 magnetization
augmentation part 10.3221726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
0.9746 0.0641 0.1029
free energy = -0.204577781137E+03 energy without entropy= -0.204455797056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2258059E-02 (-0.6647956E-03)
number of electron 98.0000035 magnetization
augmentation part 10.3313047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4537
1.2650 0.3860 0.0636 0.1003
free energy = -0.204575523077E+03 energy without entropy= -0.204464174579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4968246E-03 (-0.2013638E-03)
number of electron 98.0000035 magnetization
augmentation part 10.3302201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
2.0990 0.9314 0.2537 0.0636 0.1002
free energy = -0.204576019902E+03 energy without entropy= -0.204466142391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9495820E-04 (-0.5747267E-04)
number of electron 98.0000035 magnetization
augmentation part 10.3296358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.2775 0.9443 0.7642 0.2556 0.0636 0.1002
free energy = -0.204576114860E+03 energy without entropy= -0.204465582440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5607408E-04 (-0.4476522E-04)
number of electron 98.0000035 magnetization
augmentation part 10.3293916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
2.3234 0.9591 0.9591 0.0636 0.1002 0.2569 0.2753
free energy = -0.204576170934E+03 energy without entropy= -0.204465844712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2136306E-04 (-0.1801307E-04)
number of electron 98.0000035 magnetization
augmentation part 10.3294927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
2.3578 1.1206 1.1206 0.7945 0.0636 0.1002 0.2558 0.2748
free energy = -0.204576149571E+03 energy without entropy= -0.204465434222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6389704E-05 (-0.8622419E-06)
number of electron 98.0000035 magnetization
augmentation part 10.3294927 magnetization
free energy = -0.204576155961E+03 energy without entropy= -0.204465452019E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8409 2 -72.8883 3 -72.7538 4 -72.7506 5 -72.9907
6 -58.8259 7 -58.6193 8 -58.6911 9 -58.5877 10 -58.6078
11 -58.5923 12 -58.8074 13 -58.7923 14 -41.4888 15 -41.7173
16 -41.3992 17 -41.3380 18 -41.3428 19 -41.2700 20 -41.9557
21 -39.6213 22 -41.5225 23 -41.3008 24 -41.3693 25 -41.3108
26 -41.3724 27 -41.1972 28 -41.4990 29 -41.3571 30 -41.1633
31 -41.1907 32 -41.4400 33 -41.3726 34 -41.5280 35 -41.6671
36 -41.7509 37 -41.7591 38 -41.4932 39 -41.6568 40 -78.8839
E-fermi : -4.4400 XC(G=0): -1.3663 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7014 2.00000
2 -25.4845 2.00000
3 -25.4360 2.00000
4 -25.3099 2.00000
5 -25.2073 2.00000
6 -22.5069 2.00000
7 -21.9978 2.00000
8 -21.7390 2.00000
9 -21.6363 2.00000
10 -21.4910 2.00000
11 -17.2207 2.00000
12 -17.1265 2.00000
13 -17.0092 2.00000
14 -16.9297 2.00000
15 -14.8963 2.00000
16 -14.4250 2.00000
17 -14.3845 2.00000
18 -14.3558 2.00000
19 -12.3430 2.00000
20 -11.2457 2.00000
21 -11.1321 2.00000
22 -10.9420 2.00000
23 -10.7641 2.00000
24 -10.7200 2.00000
25 -10.6442 2.00000
26 -10.5804 2.00000
27 -10.4893 2.00000
28 -10.4200 2.00000
29 -10.3953 2.00000
30 -10.2545 2.00000
31 -9.7681 2.00000
32 -9.1224 2.00000
33 -9.0486 2.00000
34 -9.0091 2.00000
35 -8.9758 2.00000
36 -8.8761 2.00000
37 -8.6363 2.00000
38 -8.5625 2.00000
39 -8.4639 2.00000
40 -8.3749 2.00000
41 -7.5170 2.00000
42 -7.2551 2.00000
43 -7.0962 2.00000
44 -5.9441 2.00000
45 -5.6930 2.00000
46 -4.8525 2.01300
47 -4.6036 1.98894
48 -4.5432 1.75776
49 -4.4787 1.32105
50 -4.4304 0.91925
51 -1.2877 -0.00000
52 -0.4137 -0.00000
53 0.0003 -0.00000
54 0.1077 -0.00000
55 0.1499 -0.00000
56 0.2962 -0.00000
57 0.3616 -0.00000
58 0.5853 -0.00000
59 0.6904 -0.00000
60 0.7290 -0.00000
61 0.8217 -0.00000
62 0.9448 0.00000
63 0.9589 0.00000
64 0.9810 0.00000
65 1.0434 0.00000
66 1.0808 0.00000
67 1.2206 0.00000
68 1.2645 0.00000
69 1.3373 0.00000
70 1.3811 0.00000
71 1.4569 0.00000
72 1.4650 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
-24.936 0.028 -0.001 0.012 -0.002 7.514 -0.014 0.001
0.028 -24.917 0.001 0.008 -0.002 -0.014 7.505 -0.001
-0.001 0.001 -24.923 0.027 0.014 0.001 -0.001 7.508
0.012 0.008 0.027 -24.947 0.041 -0.006 -0.004 -0.012
-0.002 -0.002 0.014 0.041 -24.934 0.001 0.001 -0.007
7.514 -0.014 0.001 -0.006 0.001 2.442 0.006 -0.001
-0.014 7.505 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.508 -0.012 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.012 7.519 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.513 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.001 0.002 0.001
0.000 0.003 -0.001 -0.000 -0.003 -0.000 0.002 -0.000
-0.000 0.003 0.005 0.000 0.000 -0.000 -0.001 -0.005
0.002 -0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.005 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.004 0.000 0.006 0.002 0.000 0.001 0.076 -0.003 -0.129 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.140 -0.006 -0.004 0.086
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.018 0.150 0.037 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.002 0.045 -0.127 0.002
0.001 0.001 -0.000 0.001 2.004 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.088 0.007 -0.096 0.053
0.018 -0.004 -0.000 0.006 0.002 0.106 -0.024 0.007 0.032 0.003 0.004 0.001 0.194 -0.013 -0.343 -0.061
-0.004 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.009 -0.003 -0.342 0.007 -0.028 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.006 0.014 -0.000 0.011 0.472 0.087 -0.001
0.006 0.001 0.003 0.016 0.006 0.032 0.013 0.030 0.081 0.043 0.043 0.007 -0.006 0.114 -0.330 0.010
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.114 -0.002 -0.000 -0.295 0.033 -0.283 0.101
0.000 0.002 0.000 0.002 0.000 0.004 0.009 0.014 0.043 -0.002 1.688 0.102 -0.028 -0.059 0.020 0.013
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.076 -0.140 0.018 -0.002 -0.088 0.194 -0.342 0.011 -0.006 -0.295 -0.028 -0.004 3.969 -0.008 0.079 -1.256
-0.003 -0.006 0.150 0.045 0.007 -0.013 0.007 0.472 0.114 0.033 -0.059 -0.016 -0.008 4.032 0.573 0.010
-0.129 -0.004 0.037 -0.127 -0.096 -0.343 -0.028 0.087 -0.330 -0.283 0.020 -0.005 0.079 0.573 3.848 -0.037
-0.044 0.086 -0.011 0.002 0.053 -0.061 0.111 -0.001 0.010 0.101 0.013 0.003 -1.256 0.010 -0.037 0.422
0.002 0.006 -0.089 -0.026 -0.004 0.009 0.007 -0.150 -0.027 -0.006 0.036 0.007 0.010 -1.289 -0.240 -0.001
0.079 0.002 -0.022 0.079 0.058 0.111 0.011 -0.026 0.105 0.090 -0.003 0.003 -0.038 -0.240 -1.238 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3210.53837 1655.88840 2218.34450 -247.57499 -208.40678 -340.94650
Hartree 4556.19879 3089.28539 3569.88804 -186.43709 -132.50200 -330.55583
E(xc) -385.97748 -386.22235 -385.80568 -0.18552 -0.21437 -0.08067
Local -8838.27119 -5833.42600 -6858.80608 429.92711 336.43720 669.09552
n-local -115.24571 -115.80556 -113.25971 0.10788 -0.59671 5.07199
augment 192.91316 194.41634 193.05025 -0.04733 -0.21364 -0.21175
Kinetic 1364.18053 1378.95036 1359.47138 3.96346 5.36980 -3.00599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5556633 -4.8055585 -5.0094304 -0.2464822 -0.1264919 -0.6332201
in kB -1.6879417 -2.2812909 -2.3780729 -0.1170098 -0.0600481 -0.3006018
external PRESSURE = -2.1157685 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
-----------------------------------------------------------------------------------------------
-.220E+02 -.159E+02 0.110E+02 0.221E+02 0.146E+02 -.126E+02 0.103E-02 0.130E+01 0.154E+01 0.254E-02 0.845E-02 -.880E-02
-.247E+02 -.231E+03 0.705E+02 0.183E+02 0.226E+03 -.605E+02 0.637E+01 0.482E+01 -.100E+02 0.132E-02 0.475E-03 -.162E-02
-.407E+02 0.711E+02 -.239E+03 0.338E+02 -.878E+02 0.235E+03 0.686E+01 0.168E+02 0.351E+01 0.171E-02 0.249E-02 -.201E-02
-.244E+03 0.135E+03 0.759E+02 0.258E+03 -.122E+03 -.670E+02 -.141E+02 -.129E+02 -.886E+01 0.398E-02 -.131E-02 -.407E-02
0.949E+02 -.591E+00 -.295E+02 -.708E+02 0.815E-01 0.176E+02 -.241E+02 0.512E+00 0.119E+02 -.116E-02 0.180E-02 0.407E-02
-.199E+03 -.208E+03 0.176E+02 0.202E+03 0.210E+03 -.174E+02 -.284E+01 -.186E+01 -.133E+00 -.268E-02 -.150E-02 -.179E-02
0.958E+02 -.175E+03 0.212E+03 -.982E+02 0.176E+03 -.215E+03 0.236E+01 -.103E+01 0.290E+01 0.397E-02 -.107E-02 0.151E-02
-.240E+03 0.663E+01 -.170E+03 0.244E+03 -.658E+01 0.171E+03 -.321E+01 -.624E-01 -.855E+00 0.217E-02 -.855E-03 0.114E-02
0.657E+02 -.101E+03 -.252E+03 -.678E+02 0.103E+03 0.255E+03 0.212E+01 -.183E+01 -.224E+01 -.176E-02 0.111E-02 -.163E-02
-.977E+02 0.927E+02 0.262E+03 0.974E+02 -.933E+02 -.266E+03 0.242E+00 0.623E+00 0.330E+01 0.371E-02 -.135E-02 -.252E-02
-.667E+02 0.282E+03 -.445E+02 0.661E+02 -.285E+03 0.457E+02 0.551E+00 0.308E+01 -.125E+01 0.325E-02 -.269E-02 -.217E-02
0.189E+03 -.157E+03 -.763E+01 -.190E+03 0.159E+03 0.695E+01 0.148E+01 -.233E+01 0.687E+00 -.227E-02 -.504E-03 0.308E-02
0.138E+03 0.157E+03 -.138E+03 -.138E+03 -.159E+03 0.140E+03 0.581E+00 0.252E+01 -.129E+01 -.295E-02 0.143E-02 0.179E-02
-.165E+02 -.953E+02 -.186E+01 0.156E+02 0.101E+03 0.217E+01 0.874E+00 -.533E+01 -.294E+00 -.162E-03 -.366E-03 -.208E-03
-.667E+02 -.306E+02 -.475E+02 0.693E+02 0.292E+02 0.522E+02 -.254E+01 0.145E+01 -.474E+01 -.224E-03 0.113E-03 -.545E-03
-.742E+02 -.244E+02 0.555E+02 0.777E+02 0.237E+02 -.595E+02 -.349E+01 0.765E+00 0.395E+01 -.366E-03 -.187E-03 -.677E-04
0.283E+02 -.901E+02 0.228E+02 -.295E+02 0.954E+02 -.223E+02 0.120E+01 -.523E+01 -.517E+00 0.544E-03 -.252E-03 0.905E-04
0.725E+02 -.952E+01 0.495E+02 -.774E+02 0.660E+01 -.499E+02 0.488E+01 0.291E+01 0.338E+00 0.634E-03 0.191E-04 -.479E-04
-.187E+02 -.214E+02 0.919E+02 0.212E+02 0.209E+02 -.966E+02 -.248E+01 0.558E+00 0.467E+01 0.272E-03 -.159E-03 0.389E-03
0.862E+02 0.110E+02 -.144E+02 -.907E+02 -.999E+01 0.188E+02 0.445E+01 -.935E+00 -.433E+01 0.783E-04 0.153E-03 0.197E-03
0.234E+02 0.133E+02 0.189E+02 -.234E+02 -.133E+02 -.189E+02 -.289E-01 0.122E-01 0.325E-01 -.113E-03 -.272E-03 -.418E-03
-.848E+02 0.306E+02 0.421E+01 0.879E+02 -.332E+02 -.814E+01 -.305E+01 0.258E+01 0.395E+01 0.515E-03 -.190E-03 -.828E-04
-.627E+02 -.623E+02 -.386E+02 0.646E+02 0.672E+02 0.392E+02 -.192E+01 -.490E+01 -.590E+00 0.437E-03 0.144E-04 0.145E-03
-.448E+02 0.348E+02 -.819E+02 0.457E+02 -.374E+02 0.865E+02 -.947E+00 0.259E+01 -.466E+01 0.516E-03 -.536E-04 0.790E-04
-.858E+00 0.137E+02 -.972E+02 0.158E+01 -.157E+02 0.102E+03 -.725E+00 0.207E+01 -.494E+01 -.485E-04 -.217E-03 0.655E-03
0.606E+02 -.157E+02 -.433E+02 -.660E+02 0.153E+02 0.421E+02 0.546E+01 0.391E+00 0.121E+01 -.327E-03 0.207E-03 -.138E-03
-.721E+01 -.840E+02 -.474E+02 0.844E+01 0.891E+02 0.477E+02 -.123E+01 -.516E+01 -.304E+00 -.976E-04 0.530E-03 -.216E-03
-.331E+02 -.367E+02 0.762E+02 0.338E+02 0.417E+02 -.785E+02 -.663E+00 -.501E+01 0.228E+01 0.417E-03 -.171E-03 -.292E-03
-.654E+02 0.494E+02 0.556E+02 0.696E+02 -.525E+02 -.573E+02 -.417E+01 0.306E+01 0.169E+01 0.876E-05 0.165E-03 -.855E-04
0.388E+02 0.487E+02 0.723E+02 -.433E+02 -.509E+02 -.743E+02 0.452E+01 0.212E+01 0.205E+01 0.313E-03 -.263E-03 -.483E-03
0.434E+02 0.828E+02 0.160E+02 -.479E+02 -.853E+02 -.176E+02 0.447E+01 0.253E+01 0.157E+01 0.258E-03 -.474E-03 -.450E-03
-.161E+02 0.550E+02 -.704E+02 0.159E+02 -.546E+02 0.760E+02 0.188E+00 -.448E+00 -.559E+01 0.519E-03 -.528E-03 -.123E-04
-.622E+02 0.764E+02 0.899E+01 0.664E+02 -.797E+02 -.102E+02 -.420E+01 0.322E+01 0.122E+01 0.260E-03 -.642E-04 -.284E-03
0.155E+02 -.722E+02 0.308E+02 -.132E+02 0.763E+02 -.340E+02 -.224E+01 -.406E+01 0.320E+01 -.150E-03 0.308E-03 0.233E-03
0.815E+02 -.333E+01 0.266E+02 -.860E+02 0.187E+01 -.288E+02 0.449E+01 0.145E+01 0.225E+01 -.229E-03 0.163E-03 0.624E-03
0.442E+02 -.482E+02 -.605E+02 -.456E+02 0.503E+02 0.652E+02 0.133E+01 -.206E+01 -.466E+01 -.337E-03 -.171E-03 0.220E-03
0.329E+02 0.232E+01 -.827E+02 -.337E+02 -.795E+00 0.876E+02 0.787E+00 -.155E+01 -.495E+01 -.431E-03 0.140E-03 0.141E-03
-.849E+01 0.765E+02 -.264E+02 0.121E+02 -.808E+02 0.264E+02 -.368E+01 0.426E+01 -.440E-01 -.180E-03 -.232E-03 0.343E-03
0.756E+02 0.458E+02 0.817E+00 -.803E+02 -.477E+02 -.250E+01 0.462E+01 0.189E+01 0.166E+01 -.232E-03 0.213E-03 0.544E-03
0.329E+03 0.178E+03 0.288E+03 -.329E+03 -.191E+03 -.320E+03 0.421E+00 0.129E+02 0.318E+02 -.119E-02 0.319E-02 0.439E-02
-----------------------------------------------------------------------------------------------
0.174E+02 -.198E+02 -.254E+02 -.171E-12 0.398E-12 0.227E-12 -.174E+02 0.198E+02 0.254E+02 0.125E-01 0.810E-02 -.829E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12573 7.25025 7.15063 0.077748 -0.002085 -0.014675
8.44510 9.11765 6.34301 0.024962 0.008667 -0.022704
8.56770 7.19539 9.16394 0.007533 0.007815 -0.028143
9.45807 5.82814 6.41696 0.020185 0.004341 -0.003439
4.86674 7.24158 8.40824 -0.020301 0.004925 0.032986
9.68646 9.83382 6.53759 0.004723 0.007406 -0.005956
7.65240 9.57609 5.22108 0.001257 -0.001315 -0.005840
9.99200 7.23310 9.47834 0.000490 -0.008749 -0.001918
7.77248 7.93896 10.12843 -0.002084 -0.007180 -0.014451
9.46975 5.74876 4.96202 0.022033 -0.029962 -0.012326
9.28551 4.52008 7.03977 0.008856 -0.004720 -0.030731
3.97132 8.33901 8.28474 -0.050176 0.001857 0.011547
4.39616 6.18157 9.23336 -0.015269 -0.009227 0.017246
9.50028 10.92412 6.59365 -0.002014 -0.000438 0.014639
10.17565 9.52981 7.47444 0.010141 -0.008353 -0.004490
10.40946 9.67212 5.70950 0.005790 0.015063 -0.000329
7.41550 10.65231 5.33274 -0.013287 -0.002431 -0.001747
6.71042 9.01244 5.16396 0.009415 -0.009509 -0.014620
8.18061 9.45948 4.25103 0.007432 0.010106 -0.010658
5.72685 6.82811 7.07724 0.009039 0.051472 0.033440
2.85292 5.74306 5.61569 -0.034689 0.021750 0.046304
10.57813 6.72833 8.69510 0.000200 -0.001381 0.019838
10.38683 8.26547 9.59560 0.005507 -0.003911 0.005696
10.17897 6.70724 10.43446 -0.012056 -0.001873 0.002184
7.93117 7.51255 11.13810 -0.006192 0.001092 -0.025560
6.70196 7.86167 9.88404 0.004512 0.003606 -0.024077
8.03730 9.01633 10.18660 -0.002939 0.009617 -0.012896
9.59519 6.75145 4.52512 0.022097 -0.006739 -0.005177
10.31670 5.12210 4.62692 0.015213 -0.000908 0.003338
8.54156 5.30618 4.54355 0.027352 -0.006302 -0.008464
8.36161 3.99977 6.70990 0.022870 -0.012221 -0.014039
9.24836 4.62118 8.13459 0.012596 -0.017889 -0.007200
10.14091 3.86803 6.78354 0.017603 -0.003238 -0.012592
4.41113 9.13180 7.66333 -0.012652 0.011856 0.005540
3.00938 8.02381 7.81340 0.000836 -0.009263 -0.003222
3.69178 8.76446 9.27375 -0.051919 0.012069 0.006607
4.22619 6.52024 10.27997 -0.054913 -0.018692 0.012277
5.11740 5.35186 9.24440 -0.023128 0.002874 0.019531
3.41225 5.79169 8.88420 -0.014628 -0.004440 -0.019958
6.42775 6.66170 6.35217 -0.022142 -0.003691 0.074040
-----------------------------------------------------------------------------------
total drift: 0.015100 -0.020535 0.006270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5761559609 eV
energy without entropy= -204.4654520190 energy(sigma->0) = -204.53925465
d Force = 0.6976976E-02[ 0.687E-02, 0.708E-02] d Energy = 0.6990563E-02-0.136E-04
d Force = 0.5762107E+01[ 0.579E+01, 0.573E+01] d Ewald = 0.5762100E+01 0.681E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.222E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.7911
eigenvalue spectrum of G is 19.2653 10.5704 10.5704 12.5611 9.7108 1.7418 1.7418 1.0717 1.0717 0.6620
0.6620 0.9386 0.9386 0.0266 0.3338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2119172E-02 (-0.1262532E-01)
number of electron 98.0000042 magnetization
augmentation part 10.3294464 magnetization
free energy = -0.204574030399E+03 energy without entropy= -0.204463686099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8867369E-03 (-0.8382795E-03)
number of electron 98.0000042 magnetization
augmentation part 10.3329610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1055
0.1055
free energy = -0.204574917136E+03 energy without entropy= -0.204459743600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1207894E-02 (-0.9170503E-03)
number of electron 98.0000042 magnetization
augmentation part 10.3273894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2191
0.3682 0.0700
free energy = -0.204573709242E+03 energy without entropy= -0.204462143744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5848142E-03 (-0.1538728E-03)
number of electron 98.0000042 magnetization
augmentation part 10.3318456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3841
0.9847 0.1038 0.0640
free energy = -0.204574294056E+03 energy without entropy= -0.204465923487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1075825E-03 (-0.3485804E-04)
number of electron 98.0000042 magnetization
augmentation part 10.3293050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
1.2733 0.6976 0.1035 0.0633
free energy = -0.204574186474E+03 energy without entropy= -0.204463427332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4896327E-04 (-0.9059058E-05)
number of electron 98.0000042 magnetization
augmentation part 10.3294531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
2.0273 0.9306 0.0634 0.1035 0.2627
free energy = -0.204574235437E+03 energy without entropy= -0.204462946797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.1004018E-04 (-0.4392392E-05)
number of electron 98.0000042 magnetization
augmentation part 10.3295017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
2.3358 0.9443 0.9443 0.0634 0.1035 0.2599
free energy = -0.204574225397E+03 energy without entropy= -0.204463243297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6605000E-05 (-0.1410284E-05)
number of electron 98.0000042 magnetization
augmentation part 10.3295017 magnetization
free energy = -0.204574232002E+03 energy without entropy= -0.204463214485E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8409 2 -72.8872 3 -72.7540 4 -72.7503 5 -72.9899
6 -58.8254 7 -58.6183 8 -58.6907 9 -58.5874 10 -58.6075
11 -58.5923 12 -58.8063 13 -58.7918 14 -41.4886 15 -41.7160
16 -41.3987 17 -41.3368 18 -41.3432 19 -41.2691 20 -41.9614
21 -39.6213 22 -41.5239 23 -41.3001 24 -41.3680 25 -41.3099
26 -41.3750 27 -41.1964 28 -41.5000 29 -41.3576 30 -41.1632
31 -41.1915 32 -41.4387 33 -41.3736 34 -41.5265 35 -41.6674
36 -41.7502 37 -41.7569 38 -41.4910 39 -41.6582 40 -78.8838
E-fermi : -4.4396 XC(G=0): -1.3630 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7009 2.00000
2 -25.4847 2.00000
3 -25.4355 2.00000
4 -25.3102 2.00000
5 -25.2070 2.00000
6 -22.5077 2.00000
7 -21.9965 2.00000
8 -21.7395 2.00000
9 -21.6362 2.00000
10 -21.4905 2.00000
11 -17.2200 2.00000
12 -17.1260 2.00000
13 -17.0092 2.00000
14 -16.9298 2.00000
15 -14.8960 2.00000
16 -14.4245 2.00000
17 -14.3840 2.00000
18 -14.3556 2.00000
19 -12.3431 2.00000
20 -11.2440 2.00000
21 -11.1321 2.00000
22 -10.9413 2.00000
23 -10.7631 2.00000
24 -10.7196 2.00000
25 -10.6436 2.00000
26 -10.5804 2.00000
27 -10.4887 2.00000
28 -10.4193 2.00000
29 -10.3952 2.00000
30 -10.2544 2.00000
31 -9.7682 2.00000
32 -9.1222 2.00000
33 -9.0482 2.00000
34 -9.0085 2.00000
35 -8.9756 2.00000
36 -8.8759 2.00000
37 -8.6353 2.00000
38 -8.5622 2.00000
39 -8.4644 2.00000
40 -8.3753 2.00000
41 -7.5164 2.00000
42 -7.2544 2.00000
43 -7.0967 2.00000
44 -5.9438 2.00000
45 -5.6917 2.00000
46 -4.8517 2.01310
47 -4.6032 1.98898
48 -4.5428 1.75715
49 -4.4776 1.31486
50 -4.4309 0.92590
51 -1.2892 -0.00000
52 -0.4125 -0.00000
53 0.0011 -0.00000
54 0.1084 -0.00000
55 0.1509 -0.00000
56 0.2977 -0.00000
57 0.3643 -0.00000
58 0.5859 -0.00000
59 0.6929 -0.00000
60 0.7338 -0.00000
61 0.8219 -0.00000
62 0.9481 0.00000
63 0.9600 0.00000
64 0.9849 0.00000
65 1.0475 0.00000
66 1.0811 0.00000
67 1.2228 0.00000
68 1.2700 0.00000
69 1.3312 0.00000
70 1.3798 0.00000
71 1.4592 0.00000
72 1.4676 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
-24.936 0.028 -0.001 0.012 -0.002 7.514 -0.014 0.001
0.028 -24.917 0.001 0.008 -0.002 -0.014 7.505 -0.001
-0.001 0.001 -24.923 0.027 0.014 0.001 -0.001 7.508
0.012 0.008 0.027 -24.947 0.041 -0.006 -0.004 -0.013
-0.002 -0.002 0.014 0.041 -24.934 0.001 0.001 -0.007
7.514 -0.014 0.001 -0.006 0.001 2.442 0.006 -0.001
-0.014 7.505 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.508 -0.013 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.013 7.519 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.513 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3209.33257 1656.40012 2220.18344 -247.15740 -208.09166 -339.79524
Hartree 4555.12768 3089.83202 3571.52287 -186.15278 -132.22660 -329.58248
E(xc) -385.98003 -386.22378 -385.80649 -0.18539 -0.21421 -0.08036
Local -8835.95557 -5834.49077 -6862.29662 429.25077 335.84161 666.96857
n-local -115.27573 -115.81037 -113.25474 0.10268 -0.59036 5.08361
augment 192.91382 194.41711 193.04988 -0.04695 -0.21391 -0.21289
Kinetic 1364.17001 1378.97500 1359.47964 3.95561 5.36172 -3.02521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5593788 -4.7928124 -5.0141593 -0.2334697 -0.1333984 -0.6439912
in kB -1.6897055 -2.2752401 -2.3803177 -0.1108326 -0.0633268 -0.3057150
external PRESSURE = -2.1150878 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
-----------------------------------------------------------------------------------------------
-.217E+02 -.161E+02 0.103E+02 0.218E+02 0.148E+02 -.119E+02 -.125E-01 0.129E+01 0.155E+01 -.909E-02 0.443E-01 0.935E-02
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0.951E+02 -.384E+00 -.292E+02 -.711E+02 -.138E+00 0.173E+02 -.241E+02 0.532E+00 0.119E+02 0.109E-02 0.703E-03 -.117E-02
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0.388E+02 0.487E+02 0.723E+02 -.433E+02 -.509E+02 -.744E+02 0.452E+01 0.213E+01 0.205E+01 -.103E-02 0.117E-03 -.138E-02
0.434E+02 0.828E+02 0.160E+02 -.479E+02 -.853E+02 -.176E+02 0.447E+01 0.253E+01 0.157E+01 -.115E-02 -.114E-02 0.519E-03
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-.622E+02 0.764E+02 0.900E+01 0.665E+02 -.797E+02 -.102E+02 -.420E+01 0.322E+01 0.122E+01 0.706E-03 -.180E-02 0.505E-03
0.155E+02 -.722E+02 0.308E+02 -.132E+02 0.762E+02 -.340E+02 -.224E+01 -.405E+01 0.320E+01 0.398E-03 -.844E-04 0.601E-04
0.815E+02 -.338E+01 0.265E+02 -.860E+02 0.193E+01 -.288E+02 0.449E+01 0.145E+01 0.225E+01 0.195E-03 0.142E-04 -.146E-03
0.442E+02 -.482E+02 -.606E+02 -.455E+02 0.503E+02 0.652E+02 0.132E+01 -.206E+01 -.466E+01 0.275E-03 0.914E-04 -.101E-03
0.328E+02 0.230E+01 -.827E+02 -.336E+02 -.771E+00 0.876E+02 0.778E+00 -.155E+01 -.495E+01 0.220E-03 0.133E-03 -.731E-04
-.846E+01 0.765E+02 -.264E+02 0.121E+02 -.808E+02 0.264E+02 -.368E+01 0.426E+01 -.423E-01 -.843E-05 0.435E-03 0.646E-04
0.757E+02 0.457E+02 0.707E+00 -.803E+02 -.476E+02 -.238E+01 0.463E+01 0.189E+01 0.165E+01 0.749E-04 0.106E-03 -.167E-03
0.328E+03 0.178E+03 0.288E+03 -.329E+03 -.191E+03 -.320E+03 0.319E+00 0.129E+02 0.318E+02 -.176E-02 0.619E-02 -.268E-02
-----------------------------------------------------------------------------------------------
0.175E+02 -.199E+02 -.255E+02 0.284E-12 0.171E-12 -.171E-12 -.174E+02 0.198E+02 0.255E+02 -.379E-01 0.599E-01 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12473 7.25046 7.15149 0.078130 -0.005230 -0.021014
8.44436 9.11784 6.34381 0.020736 0.005103 -0.023716
8.56744 7.19521 9.16465 0.008174 0.009437 -0.027458
9.45674 5.82834 6.41750 0.023192 0.006842 -0.004449
4.86734 7.24075 8.40661 -0.023294 0.010924 0.031355
9.68593 9.83351 6.53774 0.008952 0.008561 -0.003440
7.65180 9.57584 5.22156 0.008251 0.005660 -0.006754
9.99202 7.23339 9.47830 -0.004963 -0.008968 0.006924
7.77272 7.93893 10.12956 0.004554 -0.008824 -0.014332
9.46833 5.74936 4.96254 0.023006 -0.036001 -0.008531
9.28450 4.52031 7.04022 0.009894 -0.002455 -0.027399
3.97259 8.33912 8.28429 -0.048206 -0.000524 0.009819
4.39757 6.18144 9.23294 -0.013191 -0.010761 0.027274
9.50022 10.92389 6.59307 -0.001790 0.001055 0.014703
10.17532 9.52998 7.47474 0.008301 -0.008098 -0.006096
10.40878 9.67094 5.70968 0.005661 0.015337 -0.000666
7.41549 10.65233 5.33265 -0.013373 -0.004281 -0.002693
6.70975 9.01268 5.16458 0.004298 -0.013184 -0.014421
8.18016 9.45845 4.25161 0.006052 0.010661 -0.009043
5.72608 6.82747 7.07318 0.007197 0.050731 0.039913
2.85429 5.74092 5.61100 -0.033811 0.021417 0.045653
10.57796 6.72876 8.69511 0.002623 -0.003755 0.015514
10.38649 8.26585 9.59563 0.005941 -0.003172 0.004879
10.17928 6.70761 10.43454 -0.011973 -0.000624 -0.000930
7.93197 7.51240 11.13906 -0.007082 0.000594 -0.023989
6.70228 7.86181 9.88565 -0.000181 0.003705 -0.024473
8.03796 9.01621 10.18768 -0.003946 0.009829 -0.012983
9.59362 6.75203 4.52587 0.022780 -0.003725 -0.006233
10.31536 5.12273 4.62736 0.013070 0.000991 0.003499
8.54021 5.30678 4.54408 0.025737 -0.006833 -0.009075
8.36069 3.99987 6.71058 0.020827 -0.013534 -0.015026
9.24746 4.62153 8.13512 0.012854 -0.018922 -0.009558
10.14001 3.86847 6.78390 0.017326 -0.003800 -0.012419
4.41260 9.13138 7.66234 -0.013287 0.012617 0.005580
3.00997 8.02494 7.81390 0.000113 -0.008965 -0.002130
3.69448 8.76500 9.27350 -0.050708 0.011172 0.007690
4.22933 6.52068 10.27987 -0.054014 -0.019201 0.007278
5.11860 5.35142 9.24361 -0.024713 0.004493 0.018536
3.41312 5.79160 8.88580 -0.017683 -0.004960 -0.020564
6.42814 6.66143 6.34978 -0.015456 -0.003310 0.068773
-----------------------------------------------------------------------------------
total drift: 0.019886 -0.019267 0.004818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5742320017 eV
energy without entropy= -204.4632144850 energy(sigma->0) = -204.53722616
d Force =-0.1926174E-02[-0.194E-02,-0.192E-02] d Energy =-0.1923959E-02-0.222E-05
d Force =-0.1144864E+01[-0.114E+01,-0.115E+01] d Ewald =-0.1144864E+01-0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.221E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1901
eigenvalue spectrum of G is 12.4002 12.4002 11.9780 9.8731 6.9191 2.2958 1.3305 1.3305 1.5360 0.7669
0.7669 0.1144 0.0524 0.4516 0.6363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1208564E-01 (-0.2404642E+00)
number of electron 98.0000061 magnetization
augmentation part 10.3276576 magnetization
free energy = -0.204562139754E+03 energy without entropy= -0.204453475389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2591636E-01 (-0.2635928E-01)
number of electron 98.0000062 magnetization
augmentation part 10.3533635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0972
0.0972
free energy = -0.204588056116E+03 energy without entropy= -0.204473782940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2887970E-01 (-0.2737372E-01)
number of electron 98.0000061 magnetization
augmentation part 10.3189001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2108
0.3517 0.0698
free energy = -0.204559176416E+03 energy without entropy= -0.204443557778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8116670E-02 (-0.2388317E-02)
number of electron 98.0000061 magnetization
augmentation part 10.3378527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3684
0.9300 0.1091 0.0660
free energy = -0.204567293086E+03 energy without entropy= -0.204468273906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1827337E-02 (-0.5189408E-03)
number of electron 98.0000061 magnetization
augmentation part 10.3278497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4459
1.1480 0.4623 0.1080 0.0655
free energy = -0.204565465749E+03 energy without entropy= -0.204454430546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3810362E-03 (-0.2570377E-03)
number of electron 98.0000061 magnetization
augmentation part 10.3283675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
2.0288 0.8931 0.0655 0.1077 0.2631
free energy = -0.204565846786E+03 energy without entropy= -0.204453915378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8507985E-05 (-0.7026336E-04)
number of electron 98.0000061 magnetization
augmentation part 10.3288365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.3227 0.9101 0.9101 0.0655 0.1077 0.2643
free energy = -0.204565855294E+03 energy without entropy= -0.204453904843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6093895E-04 (-0.1123347E-04)
number of electron 98.0000061 magnetization
augmentation part 10.3289564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.3250 0.9040 0.9040 0.6568 0.0655 0.1077 0.2643
free energy = -0.204565916233E+03 energy without entropy= -0.204453994791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2520703E-05 (-0.3970820E-05)
number of electron 98.0000061 magnetization
augmentation part 10.3289564 magnetization
free energy = -0.204565918753E+03 energy without entropy= -0.204454228296E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8426 2 -72.8906 3 -72.7544 4 -72.7462 5 -72.9887
6 -58.8271 7 -58.6195 8 -58.6894 9 -58.5892 10 -58.6039
11 -58.5895 12 -58.8054 13 -58.7910 14 -41.4899 15 -41.7184
16 -41.3984 17 -41.3382 18 -41.3467 19 -41.2689 20 -41.9700
21 -39.6227 22 -41.5206 23 -41.3000 24 -41.3676 25 -41.3072
26 -41.3781 27 -41.1971 28 -41.4961 29 -41.3586 30 -41.1599
31 -41.1885 32 -41.4364 33 -41.3712 34 -41.5226 35 -41.6724
36 -41.7464 37 -41.7544 38 -41.4902 39 -41.6589 40 -78.8849
E-fermi : -4.4403 XC(G=0): -1.3438 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7009 2.00000
2 -25.4867 2.00000
3 -25.4353 2.00000
4 -25.3128 2.00000
5 -25.2081 2.00000
6 -22.5069 2.00000
7 -21.9907 2.00000
8 -21.7416 2.00000
9 -21.6375 2.00000
10 -21.4898 2.00000
11 -17.2193 2.00000
12 -17.1264 2.00000
13 -17.0077 2.00000
14 -16.9275 2.00000
15 -14.8957 2.00000
16 -14.4253 2.00000
17 -14.3828 2.00000
18 -14.3536 2.00000
19 -12.3440 2.00000
20 -11.2376 2.00000
21 -11.1335 2.00000
22 -10.9382 2.00000
23 -10.7606 2.00000
24 -10.7186 2.00000
25 -10.6426 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3204.03800 1660.46435 2227.14485 -244.78699 -205.86876 -335.55280
Hartree 4550.64836 3093.76517 3577.78487 -184.14095 -130.72496 -325.94873
E(xc) -385.97839 -386.21693 -385.79680 -0.18423 -0.21232 -0.07948
Local -8826.02022 -5842.54282 -6875.64045 424.93592 332.12197 659.14302
n-local -115.30750 -115.79912 -113.18841 0.12063 -0.56277 5.13466
augment 192.90777 194.41615 193.04271 -0.04921 -0.21668 -0.22183
Kinetic 1364.00938 1379.01786 1359.47916 3.81767 5.34936 -3.12805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5947216 -4.7874651 -5.0662044 -0.2871702 -0.1141590 -0.6532050
in kB -1.7064834 -2.2727017 -2.4050246 -0.1363252 -0.0541935 -0.3100890
external PRESSURE = -2.1280699 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
-----------------------------------------------------------------------------------------------
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0.440E+02 -.483E+02 -.607E+02 -.453E+02 0.504E+02 0.653E+02 0.130E+01 -.206E+01 -.466E+01 0.313E-03 -.274E-03 -.753E-03
0.326E+02 0.217E+01 -.827E+02 -.334E+02 -.629E+00 0.877E+02 0.750E+00 -.156E+01 -.495E+01 0.295E-03 -.375E-03 -.963E-03
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0.327E+03 0.179E+03 0.290E+03 -.327E+03 -.192E+03 -.322E+03 -.722E-01 0.129E+02 0.319E+02 0.991E-02 -.145E-01 -.184E-01
-----------------------------------------------------------------------------------------------
0.178E+02 -.199E+02 -.255E+02 -.341E-12 -.142E-12 -.568E-13 -.178E+02 0.200E+02 0.256E+02 0.220E-01 -.744E-01 -.820E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12138 7.25107 7.15459 0.052169 0.006554 -0.017088
8.44235 9.11890 6.34708 0.018848 0.006497 -0.020178
8.56417 7.19361 9.16766 0.009656 0.009796 -0.024437
9.45415 5.83018 6.42077 0.025756 0.012076 -0.015066
4.86993 7.23713 8.39896 -0.030466 0.006184 0.034647
9.68521 9.83336 6.53870 0.006037 0.007216 -0.017718
7.65020 9.57592 5.22399 0.025157 0.009354 -0.012002
9.98988 7.23418 9.47651 0.002548 -0.016685 0.000975
7.77320 7.93867 10.13473 -0.005540 -0.013651 -0.009597
9.46242 5.75132 4.96573 0.028906 -0.022941 -0.010601
9.28025 4.52273 7.04291 0.015626 -0.021490 -0.022410
3.97821 8.33908 8.28151 -0.034187 0.008553 0.010637
4.40389 6.18035 9.23156 -0.021117 -0.001289 0.017908
9.50098 10.92425 6.59022 -0.001157 -0.002092 0.015701
10.17467 9.53230 7.47623 0.008689 -0.010621 -0.001554
10.40750 9.66697 5.71053 0.001522 0.016886 0.005384
7.41693 10.65338 5.33227 -0.013761 -0.006669 -0.002587
6.70717 9.01488 5.16869 -0.003408 -0.017757 -0.015382
8.17807 9.45441 4.25403 0.002128 0.012743 -0.004423
5.72417 6.81985 7.05734 0.026149 0.050885 0.035308
2.85951 5.73430 5.59721 -0.030152 0.020548 0.043331
10.57377 6.73011 8.69117 0.001585 -0.001566 0.019533
10.38359 8.26699 9.59223 0.005476 -0.000668 0.006146
10.18147 6.70842 10.43186 -0.013755 -0.000017 -0.000176
7.93450 7.51174 11.14404 -0.007530 0.002318 -0.032289
6.70187 7.86285 9.89417 0.004289 0.004105 -0.024774
8.03994 9.01550 10.19255 -0.003148 0.011780 -0.015261
9.58550 6.75440 4.52877 0.024241 -0.010866 -0.004008
10.30928 5.12577 4.62915 0.018857 -0.004986 -0.002598
8.53362 5.30814 4.54978 0.024053 -0.008930 -0.010092
8.35621 4.00296 6.71245 0.022422 -0.011512 -0.015544
9.24259 4.62331 8.13785 0.014230 -0.018601 -0.008821
10.13543 3.87024 6.78675 0.015502 -0.005985 -0.011479
4.41977 9.13022 7.65859 -0.020005 0.006616 0.010027
3.01342 8.02970 7.81366 -0.007112 -0.010662 -0.001245
3.70500 8.76579 9.27180 -0.047002 0.006731 0.007665
4.24168 6.52206 10.27865 -0.051470 -0.015857 0.005848
5.12440 5.34993 9.23984 -0.023820 0.002667 0.019418
3.41733 5.78989 8.89101 -0.013733 -0.001630 -0.015990
6.43206 6.65686 6.33953 -0.026483 0.002966 0.082789
-----------------------------------------------------------------------------------
total drift: 0.018599 -0.019596 0.006398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5659187533 eV
energy without entropy= -204.4542282959 energy(sigma->0) = -204.52868860
d Force =-0.8341311E-02[-0.847E-02,-0.821E-02] d Energy =-0.8313248E-02-0.281E-04
d Force =-0.5731096E+01[-0.569E+01,-0.577E+01] d Ewald =-0.5731071E+01-0.248E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.219E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.7980
eigenvalue spectrum of G is 14.7405 14.7405 15.1686 12.2254 4.9125 2.0859 1.4107 1.4107 1.4339 1.4339
0.1088 0.7239 0.7239 0.6404 0.2109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2722133E-02 (-0.4236857E-01)
number of electron 98.0000053 magnetization
augmentation part 10.3299184 magnetization
free energy = -0.204568638366E+03 energy without entropy= -0.204455939982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4186358E-02 (-0.3653766E-02)
number of electron 98.0000052 magnetization
augmentation part 10.3180538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0899
0.0899
free energy = -0.204572824724E+03 energy without entropy= -0.204471255455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5404917E-02 (-0.3861197E-02)
number of electron 98.0000053 magnetization
augmentation part 10.3332326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2374
0.4097 0.0651
free energy = -0.204567419807E+03 energy without entropy= -0.204458298369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2090552E-02 (-0.3600073E-03)
number of electron 98.0000053 magnetization
augmentation part 10.3260937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3708
0.9458 0.0635 0.1031
free energy = -0.204569510360E+03 energy without entropy= -0.204452655171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4394884E-03 (-0.1199689E-03)
number of electron 98.0000053 magnetization
augmentation part 10.3301578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4397
1.1973 0.3969 0.0630 0.1017
free energy = -0.204569070871E+03 energy without entropy= -0.204457003974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1355103E-03 (-0.3757120E-04)
number of electron 98.0000053 magnetization
augmentation part 10.3297163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.0712 0.9375 0.2570 0.0630 0.1014
free energy = -0.204569206382E+03 energy without entropy= -0.204457827285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2890988E-04 (-0.1202810E-04)
number of electron 98.0000053 magnetization
augmentation part 10.3293934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.2699 0.9578 0.8268 0.2586 0.0630 0.1014
free energy = -0.204569235292E+03 energy without entropy= -0.204457672221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1571273E-04 (-0.7288680E-05)
number of electron 98.0000053 magnetization
augmentation part 10.3293123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.3042 0.9633 0.9633 0.0630 0.1014 0.2590 0.2759
free energy = -0.204569251004E+03 energy without entropy= -0.204457778171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.3506672E-05 (-0.3092187E-05)
number of electron 98.0000053 magnetization
augmentation part 10.3293123 magnetization
free energy = -0.204569247498E+03 energy without entropy= -0.204457617250E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8432 2 -72.8911 3 -72.7531 4 -72.7496 5 -72.9892
6 -58.8270 7 -58.6195 8 -58.6902 9 -58.5893 10 -58.6048
11 -58.5909 12 -58.8063 13 -58.7918 14 -41.4889 15 -41.7185
16 -41.3981 17 -41.3368 18 -41.3467 19 -41.2687 20 -41.9721
21 -39.6225 22 -41.5217 23 -41.2991 24 -41.3698 25 -41.3114
26 -41.3743 27 -41.1963 28 -41.4957 29 -41.3575 30 -41.1616
31 -41.1881 32 -41.4382 33 -41.3719 34 -41.5255 35 -41.6704
36 -41.7481 37 -41.7548 38 -41.4917 39 -41.6589 40 -78.8864
E-fermi : -4.4405 XC(G=0): -1.3549 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7014 2.00000
2 -25.4873 2.00000
3 -25.4368 2.00000
4 -25.3129 2.00000
5 -25.2090 2.00000
6 -22.5084 2.00000
7 -21.9929 2.00000
8 -21.7425 2.00000
9 -21.6387 2.00000
10 -21.4915 2.00000
11 -17.2206 2.00000
12 -17.1272 2.00000
13 -17.0084 2.00000
14 -16.9285 2.00000
15 -14.8965 2.00000
16 -14.4252 2.00000
17 -14.3832 2.00000
18 -14.3544 2.00000
19 -12.3450 2.00000
20 -11.2390 2.00000
21 -11.1340 2.00000
22 -10.9391 2.00000
23 -10.7620 2.00000
24 -10.7201 2.00000
25 -10.6439 2.00000
26 -10.5815 2.00000
27 -10.4883 2.00000
28 -10.4196 2.00000
29 -10.3945 2.00000
30 -10.2534 2.00000
31 -9.7699 2.00000
32 -9.1240 2.00000
33 -9.0486 2.00000
34 -9.0089 2.00000
35 -8.9756 2.00000
36 -8.8745 2.00000
37 -8.6353 2.00000
38 -8.5641 2.00000
39 -8.4617 2.00000
40 -8.3725 2.00000
41 -7.5169 2.00000
42 -7.2530 2.00000
43 -7.0980 2.00000
44 -5.9448 2.00000
45 -5.6902 2.00000
46 -4.8522 2.01316
47 -4.6046 1.99032
48 -4.5433 1.75573
49 -4.4764 1.29896
50 -4.4336 0.94182
51 -1.2940 -0.00000
52 -0.4111 -0.00000
53 0.0019 -0.00000
54 0.1108 -0.00000
55 0.1500 -0.00000
56 0.2994 -0.00000
57 0.3704 -0.00000
58 0.5862 -0.00000
59 0.6948 -0.00000
60 0.7397 -0.00000
61 0.8225 -0.00000
62 0.9488 0.00000
63 0.9641 0.00000
64 0.9867 0.00000
65 1.0562 0.00000
66 1.0866 0.00000
67 1.2290 0.00000
68 1.2857 0.00000
69 1.3385 0.00000
70 1.3839 0.00000
71 1.4624 0.00000
72 1.4738 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
-24.938 0.028 -0.001 0.013 -0.002 7.515 -0.014 0.001
0.028 -24.918 0.001 0.008 -0.003 -0.014 7.506 -0.001
-0.001 0.001 -24.925 0.027 0.014 0.001 -0.001 7.509
0.013 0.008 0.027 -24.949 0.041 -0.006 -0.004 -0.013
-0.002 -0.003 0.014 0.041 -24.936 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
-0.014 7.506 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.509 -0.013 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.013 7.520 -0.019 0.002 0.001 0.004
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0.003 0.000 0.001 0.005 -0.002 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
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-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.141 -0.007 -0.004 0.086
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.018 0.150 0.036 -0.011
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0.001 0.001 -0.000 0.001 2.003 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.088 0.007 -0.093 0.053
0.017 -0.004 0.000 0.006 0.002 0.106 -0.024 0.007 0.033 0.003 0.004 0.001 0.195 -0.014 -0.343 -0.061
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0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.122 0.030 0.006 0.015 -0.000 0.010 0.472 0.083 -0.001
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0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.016 -0.005 0.003
0.077 -0.141 0.018 -0.003 -0.088 0.195 -0.342 0.010 -0.006 -0.294 -0.029 -0.004 3.968 -0.004 0.078 -1.256
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-0.045 0.086 -0.011 0.002 0.053 -0.061 0.111 -0.001 0.010 0.100 0.013 0.003 -1.256 0.008 -0.037 0.422
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0.079 0.003 -0.021 0.080 0.056 0.110 0.012 -0.025 0.105 0.088 -0.005 0.003 -0.038 -0.242 -1.231 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3205.26410 1659.21660 2224.40971 -245.87538 -206.36290 -337.15717
Hartree 4551.72700 3092.51794 3575.19768 -185.01347 -130.99170 -327.42494
E(xc) -385.97897 -386.21938 -385.80134 -0.18488 -0.21288 -0.07930
Local -8828.37769 -5840.03342 -6870.25929 426.85118 332.88811 662.21408
n-local -115.31658 -115.79631 -113.21487 0.11121 -0.56920 5.11402
augment 192.91455 194.41553 193.04573 -0.04525 -0.21703 -0.21677
Kinetic 1364.07450 1378.99128 1359.50551 3.87306 5.33801 -3.10114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5852088 -4.7998940 -5.0090079 -0.2835394 -0.1275855 -0.6512135
in kB -1.7019675 -2.2786019 -2.3778723 -0.1346016 -0.0605673 -0.3091435
external PRESSURE = -2.1194805 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
-----------------------------------------------------------------------------------------------
-.206E+02 -.172E+02 0.900E+01 0.207E+02 0.159E+02 -.106E+02 -.814E-01 0.131E+01 0.155E+01 -.173E-02 0.193E-02 0.819E-02
-.246E+02 -.231E+03 0.699E+02 0.183E+02 0.226E+03 -.599E+02 0.637E+01 0.480E+01 -.101E+02 0.205E-02 -.506E-03 -.175E-02
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0.958E+02 0.143E+00 -.283E+02 -.718E+02 -.742E+00 0.163E+02 -.240E+02 0.605E+00 0.120E+02 -.169E-03 0.243E-02 0.521E-02
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0.189E+03 -.157E+03 -.801E+01 -.190E+03 0.159E+03 0.735E+01 0.147E+01 -.233E+01 0.665E+00 -.114E-02 -.106E-02 0.291E-02
0.138E+03 0.156E+03 -.139E+03 -.138E+03 -.159E+03 0.140E+03 0.571E+00 0.251E+01 -.130E+01 -.206E-02 0.238E-02 0.920E-03
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0.282E+02 -.902E+02 0.229E+02 -.294E+02 0.954E+02 -.224E+02 0.119E+01 -.523E+01 -.506E+00 0.663E-04 0.218E-03 -.214E-03
0.726E+02 -.969E+01 0.494E+02 -.775E+02 0.676E+01 -.498E+02 0.489E+01 0.291E+01 0.334E+00 -.156E-03 -.685E-04 -.210E-03
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0.233E+02 0.133E+02 0.189E+02 -.233E+02 -.133E+02 -.189E+02 -.285E-01 0.119E-01 0.319E-01 -.247E-04 0.719E-05 -.246E-04
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0.606E+02 -.157E+02 -.434E+02 -.661E+02 0.154E+02 0.422E+02 0.546E+01 0.387E+00 0.120E+01 0.901E-04 0.857E-05 -.189E-03
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-.331E+02 -.366E+02 0.763E+02 0.337E+02 0.416E+02 -.786E+02 -.657E+00 -.501E+01 0.228E+01 0.374E-03 -.289E-03 -.107E-03
-.655E+02 0.494E+02 0.557E+02 0.697E+02 -.525E+02 -.574E+02 -.417E+01 0.306E+01 0.169E+01 -.112E-03 0.214E-03 0.201E-03
0.388E+02 0.488E+02 0.723E+02 -.433E+02 -.510E+02 -.744E+02 0.452E+01 0.213E+01 0.204E+01 0.362E-03 -.180E-03 -.157E-03
0.434E+02 0.828E+02 0.160E+02 -.479E+02 -.854E+02 -.176E+02 0.447E+01 0.252E+01 0.157E+01 0.222E-03 -.282E-03 -.122E-03
-.161E+02 0.551E+02 -.704E+02 0.159E+02 -.547E+02 0.760E+02 0.189E+00 -.446E+00 -.558E+01 0.318E-03 -.872E-04 0.334E-03
-.623E+02 0.765E+02 0.901E+01 0.665E+02 -.797E+02 -.102E+02 -.420E+01 0.322E+01 0.122E+01 0.105E-03 0.130E-03 -.677E-04
0.155E+02 -.721E+02 0.309E+02 -.132E+02 0.762E+02 -.341E+02 -.224E+01 -.404E+01 0.320E+01 -.119E-03 0.390E-04 0.299E-03
0.816E+02 -.352E+01 0.264E+02 -.861E+02 0.208E+01 -.286E+02 0.450E+01 0.143E+01 0.224E+01 0.618E-04 0.149E-03 0.596E-03
0.440E+02 -.483E+02 -.606E+02 -.454E+02 0.504E+02 0.653E+02 0.131E+01 -.207E+01 -.466E+01 0.884E-05 -.368E-03 -.667E-04
0.326E+02 0.226E+01 -.827E+02 -.334E+02 -.722E+00 0.877E+02 0.759E+00 -.155E+01 -.495E+01 -.134E-03 0.243E-03 -.239E-03
-.842E+01 0.766E+02 -.263E+02 0.121E+02 -.808E+02 0.263E+02 -.368E+01 0.426E+01 -.314E-01 -.885E-04 0.842E-04 0.232E-03
0.757E+02 0.457E+02 0.451E+00 -.804E+02 -.476E+02 -.210E+01 0.463E+01 0.189E+01 0.163E+01 0.291E-04 0.381E-03 0.447E-03
0.328E+03 0.179E+03 0.289E+03 -.328E+03 -.192E+03 -.321E+03 0.106E-01 0.130E+02 0.319E+02 -.355E-02 0.189E-02 0.739E-02
-----------------------------------------------------------------------------------------------
0.178E+02 -.200E+02 -.256E+02 -.284E-12 -.455E-12 -.341E-12 -.178E+02 0.200E+02 0.256E+02 0.855E-02 0.350E-02 0.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12321 7.25076 7.15319 0.050758 -0.000122 -0.022984
8.44347 9.11844 6.34563 0.020121 0.003417 -0.017111
8.56549 7.19441 9.16604 0.011481 0.008124 -0.018668
9.45541 5.82944 6.41928 0.021696 0.014207 -0.007380
4.86839 7.23876 8.40277 -0.028654 0.008785 0.030750
9.68559 9.83357 6.53834 0.008884 0.011620 -0.013882
7.65101 9.57571 5.22318 0.014370 0.014258 -0.010941
9.99065 7.23366 9.47740 0.002276 -0.005694 -0.006752
7.77292 7.93863 10.13237 -0.008293 -0.007655 -0.019184
9.46480 5.75038 4.96444 0.026723 -0.019485 -0.015048
9.28207 4.52194 7.04175 0.004225 -0.016010 -0.025041
3.97565 8.33952 8.28340 -0.039923 0.002232 0.006360
4.40114 6.18077 9.23281 -0.017107 -0.004920 0.023998
9.50056 10.92431 6.59130 -0.001256 -0.003095 0.015326
10.17522 9.53180 7.47562 0.007808 -0.010640 -0.002327
10.40823 9.66892 5.71024 0.002876 0.016205 0.003080
7.41618 10.65286 5.33265 -0.012126 -0.009640 -0.003015
6.70846 9.01372 5.16728 -0.000912 -0.016425 -0.014804
8.17885 9.45598 4.25315 0.004901 0.012197 -0.008309
5.72458 6.82280 7.06181 0.018846 0.049793 0.043188
2.85815 5.73620 5.60109 -0.030982 0.020892 0.043865
10.57559 6.72945 8.69284 0.000399 -0.000808 0.021313
10.38465 8.26654 9.59380 0.004678 -0.006724 0.005437
10.18020 6.70804 10.43301 -0.012403 -0.003499 0.004541
7.93348 7.51200 11.14159 -0.006636 -0.000421 -0.024984
6.70174 7.86217 9.89021 0.009883 0.004819 -0.022103
8.03898 9.01577 10.19019 -0.004546 0.008591 -0.013821
9.58931 6.75331 4.52730 0.022524 -0.012534 -0.002241
10.31155 5.12426 4.62875 0.020605 -0.006113 -0.003406
8.53627 5.30773 4.54724 0.023849 -0.008210 -0.008536
8.35786 4.00189 6.71179 0.025838 -0.009852 -0.014052
9.24473 4.62279 8.13666 0.014537 -0.018677 -0.008928
10.13719 3.86984 6.78522 0.019665 -0.009197 -0.011446
4.41675 9.13038 7.66012 -0.017535 0.010322 0.008008
3.01143 8.02829 7.81497 -0.002573 -0.009367 -0.000759
3.70071 8.76706 9.27279 -0.046701 0.006745 0.009939
4.23713 6.52074 10.28025 -0.051925 -0.015678 0.004355
5.12186 5.35058 9.24132 -0.023033 0.002255 0.018617
3.41532 5.79060 8.89004 -0.016450 -0.002822 -0.018286
6.43090 6.65771 6.34331 -0.015889 0.003127 0.075231
-----------------------------------------------------------------------------------
total drift: 0.012538 -0.022798 0.008984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5692474976 eV
energy without entropy= -204.4576172495 energy(sigma->0) = -204.53203741
d Force = 0.3327324E-02[ 0.328E-02, 0.338E-02] d Energy = 0.3328744E-02-0.142E-05
d Force = 0.2756787E+01[ 0.276E+01, 0.275E+01] d Ewald = 0.2756786E+01 0.771E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.205E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.4511
eigenvalue spectrum of G is 10.3168 10.3168 7.7440 7.7440 6.1929 1.9698 1.9698 0.5891 0.5891 1.2961
0.6420 0.6420 0.9150 0.6658 0.1727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2656469E-02 (-0.1971651E-01)
number of electron 98.0000059 magnetization
augmentation part 10.3292836 magnetization
free energy = -0.204566594535E+03 energy without entropy= -0.204455143867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8476823E-03 (-0.7935467E-03)
number of electron 98.0000059 magnetization
augmentation part 10.3311421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1310
0.1310
free energy = -0.204567442217E+03 energy without entropy= -0.204451193226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8736051E-03 (-0.7244326E-03)
number of electron 98.0000059 magnetization
augmentation part 10.3271285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2805
0.4853 0.0756
free energy = -0.204566568612E+03 energy without entropy= -0.204455035150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5415687E-03 (-0.3395797E-03)
number of electron 98.0000059 magnetization
augmentation part 10.3332256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3712
0.9439 0.1055 0.0642
free energy = -0.204567110181E+03 energy without entropy= -0.204458538589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.2462738E-03 (-0.1094059E-03)
number of electron 98.0000059 magnetization
augmentation part 10.3290180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
1.1347 0.6684 0.1035 0.0630
free energy = -0.204566863907E+03 energy without entropy= -0.204454649266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8282410E-04 (-0.3999872E-04)
number of electron 98.0000059 magnetization
augmentation part 10.3290585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
2.0023 0.9392 0.1035 0.0630 0.2705
free energy = -0.204566946731E+03 energy without entropy= -0.204455174204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1232853E-04 (-0.1699106E-04)
number of electron 98.0000059 magnetization
augmentation part 10.3292239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
2.2877 0.9422 0.9422 0.1035 0.0630 0.2679
free energy = -0.204566934403E+03 energy without entropy= -0.204454855890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6130223E-05 (-0.1065761E-05)
number of electron 98.0000059 magnetization
augmentation part 10.3292239 magnetization
free energy = -0.204566940533E+03 energy without entropy= -0.204454980810E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8433 2 -72.8891 3 -72.7550 4 -72.7482 5 -72.9881
6 -58.8266 7 -58.6184 8 -58.6909 9 -58.5898 10 -58.6044
11 -58.5906 12 -58.8054 13 -58.7909 14 -41.4896 15 -41.7185
16 -41.3983 17 -41.3385 18 -41.3450 19 -41.2675 20 -41.9750
21 -39.6228 22 -41.5236 23 -41.3009 24 -41.3678 25 -41.3086
26 -41.3787 27 -41.1971 28 -41.4959 29 -41.3559 30 -41.1613
31 -41.1910 32 -41.4369 33 -41.3708 34 -41.5233 35 -41.6721
36 -41.7451 37 -41.7545 38 -41.4900 39 -41.6590 40 -78.8881
E-fermi : -4.4403 XC(G=0): -1.3521 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7016 2.00000
2 -25.4877 2.00000
3 -25.4362 2.00000
4 -25.3135 2.00000
5 -25.2088 2.00000
6 -22.5085 2.00000
7 -21.9909 2.00000
8 -21.7429 2.00000
9 -21.6377 2.00000
10 -21.4905 2.00000
11 -17.2196 2.00000
12 -17.1262 2.00000
13 -17.0085 2.00000
14 -16.9287 2.00000
15 -14.8966 2.00000
16 -14.4251 2.00000
17 -14.3824 2.00000
18 -14.3541 2.00000
19 -12.3447 2.00000
20 -11.2375 2.00000
21 -11.1333 2.00000
22 -10.9380 2.00000
23 -10.7609 2.00000
24 -10.7195 2.00000
25 -10.6428 2.00000
26 -10.5813 2.00000
27 -10.4883 2.00000
28 -10.4193 2.00000
29 -10.3937 2.00000
30 -10.2537 2.00000
31 -9.7700 2.00000
32 -9.1240 2.00000
33 -9.0489 2.00000
34 -9.0086 2.00000
35 -8.9752 2.00000
36 -8.8742 2.00000
37 -8.6339 2.00000
38 -8.5632 2.00000
39 -8.4627 2.00000
40 -8.3733 2.00000
41 -7.5166 2.00000
42 -7.2529 2.00000
43 -7.0992 2.00000
44 -5.9459 2.00000
45 -5.6895 2.00000
46 -4.8514 2.01331
47 -4.6048 1.99114
48 -4.5429 1.75425
49 -4.4751 1.29016
50 -4.4345 0.95115
51 -1.2966 -0.00000
52 -0.4108 -0.00000
53 0.0020 -0.00000
54 0.1106 -0.00000
55 0.1509 -0.00000
56 0.2998 -0.00000
57 0.3714 -0.00000
58 0.5867 -0.00000
59 0.6953 -0.00000
60 0.7429 -0.00000
61 0.8242 -0.00000
62 0.9503 0.00000
63 0.9650 0.00000
64 0.9892 0.00000
65 1.0573 0.00000
66 1.0869 0.00000
67 1.2309 0.00000
68 1.2855 0.00000
69 1.3441 0.00000
70 1.3839 0.00000
71 1.4629 0.00000
72 1.4756 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
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0.029 -24.918 0.001 0.008 -0.003 -0.014 7.506 -0.001
-0.001 0.001 -24.925 0.027 0.014 0.001 -0.001 7.509
0.013 0.008 0.027 -24.949 0.042 -0.006 -0.004 -0.013
-0.002 -0.003 0.014 0.042 -24.937 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
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0.001 -0.001 7.509 -0.013 -0.007 -0.001 0.001 2.444
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3203.92543 1659.34603 2226.48141 -245.73357 -205.91205 -335.55956
Hartree 4550.40195 3092.64980 3577.26288 -184.89230 -130.67311 -326.07430
E(xc) -385.97750 -386.21769 -385.79889 -0.18510 -0.21262 -0.07877
Local -8825.65884 -5840.30348 -6874.44070 426.61078 332.12432 659.27241
n-local -115.32276 -115.79892 -113.20544 0.10446 -0.55912 5.12761
augment 192.91178 194.41703 193.04713 -0.04541 -0.21765 -0.21874
Kinetic 1364.02413 1379.02954 1359.48876 3.86379 5.32897 -3.12387
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5879305 -4.7698149 -5.0569852 -0.2773442 -0.1212532 -0.6552115
in kB -1.7032595 -2.2643227 -2.4006480 -0.1316606 -0.0575612 -0.3110415
external PRESSURE = -2.1227434 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.179E+02 -.200E+02 -.256E+02 -.227E-12 -.114E-12 -.171E-12 -.178E+02 0.199E+02 0.257E+02 -.216E-01 0.307E-01 -.394E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12174 7.25065 7.15391 0.056515 0.003223 -0.016412
8.44245 9.11839 6.34659 0.020282 0.006258 -0.020028
8.56563 7.19429 9.16689 0.008487 0.006036 -0.027742
9.45360 5.82977 6.41970 0.024877 0.006340 -0.011595
4.86882 7.23806 8.40092 -0.029001 0.002990 0.032590
9.68493 9.83318 6.53859 0.007383 0.009169 -0.015535
7.65027 9.57553 5.22375 0.019168 0.004679 -0.015208
9.99093 7.23411 9.47777 -0.004172 -0.012601 0.005988
7.77324 7.93859 10.13322 0.001669 -0.011475 -0.007385
9.46314 5.75103 4.96475 0.036623 -0.026612 -0.012934
9.28073 4.52209 7.04218 0.020599 -0.010722 -0.020349
3.97692 8.33965 8.28303 -0.038996 0.012619 0.013455
4.40258 6.18078 9.23284 -0.015397 -0.005305 0.017800
9.50028 10.92395 6.59061 -0.000987 -0.000911 0.015857
10.17457 9.53188 7.47592 0.008933 -0.010886 -0.000587
10.40721 9.66751 5.71035 0.003016 0.016636 0.003721
7.41606 10.65262 5.33259 -0.013950 -0.003002 -0.002614
6.70765 9.01366 5.16785 -0.001150 -0.015647 -0.014883
8.17844 9.45487 4.25380 0.002232 0.013617 -0.004180
5.72334 6.82182 7.05712 0.025948 0.048949 0.040032
2.86056 5.73326 5.59450 -0.029632 0.020462 0.042980
10.57606 6.73000 8.69356 0.001521 -0.002919 0.016478
10.38456 8.26688 9.59449 0.006101 -0.001415 0.004377
10.18047 6.70845 10.43370 -0.012900 0.000041 -0.002979
7.93424 7.51187 11.14264 -0.009046 0.002444 -0.031482
6.70227 7.86209 9.89154 0.002158 0.004565 -0.023862
8.03954 9.01558 10.19114 -0.005133 0.011070 -0.014233
9.58813 6.75397 4.52804 0.022429 -0.009661 -0.003978
10.31013 5.12470 4.62922 0.013977 -0.001502 -0.001550
8.53482 5.30873 4.54706 0.020816 -0.009352 -0.008460
8.35687 4.00168 6.71295 0.018176 -0.013117 -0.017797
9.24411 4.62333 8.13716 0.013832 -0.020450 -0.011096
10.13631 3.87033 6.78539 0.013775 -0.006099 -0.010140
4.41797 9.12996 7.65888 -0.019300 0.009273 0.008337
3.01163 8.02973 7.81658 -0.006654 -0.009945 -0.001392
3.70424 8.76810 9.27296 -0.043818 0.002980 0.004686
4.24116 6.52139 10.28039 -0.051698 -0.013972 0.006282
5.12296 5.35018 9.24017 -0.025020 0.003515 0.019069
3.41587 5.79090 8.89244 -0.015520 -0.002155 -0.016236
6.43125 6.65817 6.33991 -0.026143 0.002881 0.081001
-----------------------------------------------------------------------------------
total drift: 0.016692 -0.022667 0.007442
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5669405330 eV
energy without entropy= -204.4549808103 energy(sigma->0) = -204.52962063
d Force =-0.2305919E-02[-0.233E-02,-0.228E-02] d Energy =-0.2306965E-02 0.105E-05
d Force =-0.8624700E+00[-0.859E+00,-0.866E+00] d Ewald =-0.8624695E+00-0.474E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.215E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.1102
eigenvalue spectrum of G is 7.8989 7.8989 6.7530 6.7530 5.0249 5.0249 1.7533 1.3292 1.3292 0.8845
0.3527 0.3527 0.5109 0.5109 0.2764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1528168E-02 (-0.3281538E-01)
number of electron 98.0000053 magnetization
augmentation part 10.3306090 magnetization
free energy = -0.204568462571E+03 energy without entropy= -0.204455710621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2916404E-02 (-0.2657051E-02)
number of electron 98.0000053 magnetization
augmentation part 10.3180715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0883
0.0883
free energy = -0.204571378975E+03 energy without entropy= -0.204464338442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3776360E-02 (-0.2701553E-02)
number of electron 98.0000053 magnetization
augmentation part 10.3322885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
0.6843 0.0636
free energy = -0.204567602615E+03 energy without entropy= -0.204456877522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1563024E-02 (-0.1827974E-03)
number of electron 98.0000053 magnetization
augmentation part 10.3277517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3902
0.9898 0.0635 0.1174
free energy = -0.204569165639E+03 energy without entropy= -0.204451321565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5027515E-03 (-0.1112219E-03)
number of electron 98.0000053 magnetization
augmentation part 10.3310760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
1.2935 0.3487 0.0630 0.1036
free energy = -0.204568662887E+03 energy without entropy= -0.204456854000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1458069E-03 (-0.6285690E-04)
number of electron 98.0000053 magnetization
augmentation part 10.3300521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.2073 0.9425 0.2496 0.0630 0.1014
free energy = -0.204568808694E+03 energy without entropy= -0.204456559190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2913418E-04 (-0.1243896E-04)
number of electron 98.0000053 magnetization
augmentation part 10.3297773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
2.2989 0.9508 0.7245 0.2511 0.0630 0.1013
free energy = -0.204568837828E+03 energy without entropy= -0.204456775917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1353855E-04 (-0.4686847E-05)
number of electron 98.0000053 magnetization
augmentation part 10.3297817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.3430 0.9613 0.9613 0.0630 0.1013 0.2504 0.2933
free energy = -0.204568851367E+03 energy without entropy= -0.204456700310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1551149E-05 (-0.1799417E-05)
number of electron 98.0000053 magnetization
augmentation part 10.3297817 magnetization
free energy = -0.204568849816E+03 energy without entropy= -0.204456669948E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8434 2 -72.8891 3 -72.7542 4 -72.7475 5 -72.9874
6 -58.8260 7 -58.6181 8 -58.6913 9 -58.5889 10 -58.6047
11 -58.5910 12 -58.8054 13 -58.7908 14 -41.4893 15 -41.7168
16 -41.3981 17 -41.3359 18 -41.3470 19 -41.2672 20 -41.9816
21 -39.6220 22 -41.5243 23 -41.3025 24 -41.3685 25 -41.3100
26 -41.3760 27 -41.1992 28 -41.4957 29 -41.3573 30 -41.1607
31 -41.1871 32 -41.4361 33 -41.3725 34 -41.5229 35 -41.6724
36 -41.7450 37 -41.7544 38 -41.4914 39 -41.6585 40 -78.8908
E-fermi : -4.4396 XC(G=0): -1.3619 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7022 2.00000
2 -25.4881 2.00000
3 -25.4368 2.00000
4 -25.3135 2.00000
5 -25.2088 2.00000
6 -22.5097 2.00000
7 -21.9901 2.00000
8 -21.7437 2.00000
9 -21.6376 2.00000
10 -21.4910 2.00000
11 -17.2204 2.00000
12 -17.1262 2.00000
13 -17.0085 2.00000
14 -16.9291 2.00000
15 -14.8976 2.00000
16 -14.4249 2.00000
17 -14.3813 2.00000
18 -14.3544 2.00000
19 -12.3454 2.00000
20 -11.2362 2.00000
21 -11.1330 2.00000
22 -10.9373 2.00000
23 -10.7609 2.00000
24 -10.7198 2.00000
25 -10.6430 2.00000
26 -10.5804 2.00000
27 -10.4892 2.00000
28 -10.4199 2.00000
29 -10.3939 2.00000
30 -10.2538 2.00000
31 -9.7741 2.00000
32 -9.1245 2.00000
33 -9.0485 2.00000
34 -9.0082 2.00000
35 -8.9755 2.00000
36 -8.8743 2.00000
37 -8.6346 2.00000
38 -8.5642 2.00000
39 -8.4623 2.00000
40 -8.3729 2.00000
41 -7.5165 2.00000
42 -7.2550 2.00000
43 -7.0992 2.00000
44 -5.9478 2.00000
45 -5.6893 2.00000
46 -4.8504 2.01338
47 -4.6031 1.98880
48 -4.5426 1.75659
49 -4.4741 1.28755
50 -4.4341 0.95369
51 -1.2948 -0.00000
52 -0.4131 -0.00000
53 0.0009 -0.00000
54 0.1099 -0.00000
55 0.1494 -0.00000
56 0.2972 -0.00000
57 0.3679 -0.00000
58 0.5853 -0.00000
59 0.6910 -0.00000
60 0.7320 -0.00000
61 0.8202 -0.00000
62 0.9468 0.00000
63 0.9622 0.00000
64 0.9839 0.00000
65 1.0503 0.00000
66 1.0838 0.00000
67 1.2248 0.00000
68 1.2753 0.00000
69 1.3319 0.00000
70 1.3803 0.00000
71 1.4597 0.00000
72 1.4697 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
-24.938 0.029 -0.001 0.013 -0.002 7.515 -0.014 0.001
0.029 -24.919 0.001 0.008 -0.003 -0.014 7.506 -0.001
-0.001 0.001 -24.925 0.027 0.014 0.001 -0.001 7.509
0.013 0.008 0.027 -24.949 0.042 -0.006 -0.004 -0.013
-0.002 -0.003 0.014 0.042 -24.936 0.001 0.001 -0.007
7.515 -0.014 0.001 -0.006 0.001 2.441 0.006 -0.001
-0.014 7.506 -0.001 -0.004 0.001 0.006 2.445 0.001
0.001 -0.001 7.509 -0.013 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.013 7.520 -0.020 0.002 0.001 0.004
0.001 0.001 -0.007 -0.020 7.514 -0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.001 0.003 0.001
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0.000 0.005 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.005 -0.002 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.004 0.000 0.006 0.002 0.000 0.001 0.078 -0.004 -0.128 -0.045
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.001 0.006 0.002 0.001 -0.141 -0.007 -0.004 0.086
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.018 0.149 0.035 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.001 0.003 0.016 0.006 0.002 0.007 -0.002 0.046 -0.128 0.002
0.001 0.001 -0.000 0.001 2.004 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.088 0.007 -0.093 0.053
0.018 -0.004 0.000 0.006 0.002 0.106 -0.024 0.007 0.033 0.003 0.004 0.001 0.196 -0.013 -0.343 -0.061
-0.004 0.016 -0.001 0.001 0.006 -0.024 0.096 -0.008 0.013 0.035 0.010 -0.003 -0.343 0.005 -0.029 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.122 0.030 0.006 0.014 -0.000 0.010 0.471 0.083 -0.001
0.006 0.001 0.003 0.016 0.006 0.033 0.013 0.030 0.082 0.043 0.044 0.007 -0.006 0.114 -0.333 0.010
0.002 0.006 0.001 0.006 0.018 0.003 0.035 0.006 0.043 0.114 -0.003 -0.000 -0.294 0.033 -0.280 0.100
0.000 0.002 0.000 0.002 0.000 0.004 0.010 0.014 0.044 -0.003 1.688 0.102 -0.030 -0.061 0.025 0.013
0.001 0.001 0.001 0.007 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.017 -0.005 0.003
0.078 -0.141 0.018 -0.002 -0.088 0.196 -0.343 0.010 -0.006 -0.294 -0.030 -0.004 3.973 -0.000 0.073 -1.257
-0.004 -0.007 0.149 0.046 0.007 -0.013 0.005 0.471 0.114 0.033 -0.061 -0.017 -0.000 4.039 0.578 0.007
-0.128 -0.004 0.035 -0.128 -0.093 -0.343 -0.029 0.083 -0.333 -0.280 0.025 -0.005 0.073 0.578 3.835 -0.035
-0.045 0.086 -0.011 0.002 0.053 -0.061 0.111 -0.001 0.010 0.100 0.013 0.003 -1.257 0.007 -0.035 0.422
0.002 0.006 -0.089 -0.026 -0.004 0.009 0.008 -0.150 -0.026 -0.005 0.037 0.008 0.007 -1.292 -0.242 0.000
0.079 0.003 -0.021 0.080 0.056 0.111 0.011 -0.025 0.105 0.088 -0.006 0.003 -0.036 -0.242 -1.233 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3203.84722 1658.30914 2224.64364 -247.23972 -205.68586 -336.17705
Hartree 4550.09292 3091.44561 3575.82456 -185.91462 -130.55746 -326.69492
E(xc) -385.97871 -386.22010 -385.80517 -0.18641 -0.21268 -0.07805
Local -8825.26016 -5838.02665 -6871.19275 429.08095 331.81768 660.50890
n-local -115.33043 -115.79908 -113.24038 0.08901 -0.55526 5.12667
augment 192.91553 194.41797 193.05682 -0.03920 -0.21993 -0.21479
Kinetic 1364.03334 1379.00736 1359.54488 3.91710 5.29694 -3.14410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5724141 -4.7578863 -5.0605185 -0.2928966 -0.1165724 -0.6733202
in kB -1.6958936 -2.2586600 -2.4023253 -0.1390436 -0.0553391 -0.3196381
external PRESSURE = -2.1189597 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
-----------------------------------------------------------------------------------------------
-.203E+02 -.166E+02 0.836E+01 0.204E+02 0.153E+02 -.996E+01 -.110E+00 0.130E+01 0.159E+01 -.502E-02 -.303E-02 0.960E-02
-.247E+02 -.231E+03 0.699E+02 0.183E+02 0.226E+03 -.598E+02 0.637E+01 0.480E+01 -.101E+02 0.120E-02 -.194E-02 -.860E-03
-.408E+02 0.712E+02 -.238E+03 0.339E+02 -.880E+02 0.235E+03 0.685E+01 0.168E+02 0.350E+01 -.809E-03 0.920E-03 0.516E-03
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0.957E+02 0.326E+00 -.281E+02 -.717E+02 -.960E+00 0.160E+02 -.240E+02 0.627E+00 0.121E+02 -.179E-02 0.233E-02 0.578E-02
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0.189E+03 -.157E+03 -.819E+01 -.190E+03 0.159E+03 0.753E+01 0.147E+01 -.232E+01 0.666E+00 0.382E-03 -.433E-02 0.439E-02
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0.282E+02 -.902E+02 0.229E+02 -.294E+02 0.954E+02 -.224E+02 0.119E+01 -.523E+01 -.509E+00 -.307E-03 0.434E-03 -.221E-03
0.726E+02 -.966E+01 0.495E+02 -.775E+02 0.672E+01 -.498E+02 0.489E+01 0.291E+01 0.337E+00 -.555E-03 -.287E-03 -.144E-03
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-.655E+02 0.495E+02 0.556E+02 0.697E+02 -.526E+02 -.573E+02 -.417E+01 0.307E+01 0.168E+01 0.151E-04 0.121E-03 0.254E-04
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0.155E+02 -.720E+02 0.310E+02 -.133E+02 0.761E+02 -.342E+02 -.224E+01 -.403E+01 0.322E+01 -.311E-03 -.630E-03 0.852E-03
0.817E+02 -.352E+01 0.262E+02 -.862E+02 0.207E+01 -.284E+02 0.451E+01 0.144E+01 0.223E+01 0.547E-03 -.147E-03 0.918E-03
0.438E+02 -.484E+02 -.606E+02 -.451E+02 0.505E+02 0.652E+02 0.130E+01 -.208E+01 -.465E+01 0.212E-03 -.959E-03 -.372E-03
0.324E+02 0.230E+01 -.827E+02 -.332E+02 -.767E+00 0.877E+02 0.745E+00 -.155E+01 -.496E+01 -.502E-04 0.389E-03 -.880E-03
-.841E+01 0.766E+02 -.261E+02 0.121E+02 -.809E+02 0.262E+02 -.368E+01 0.427E+01 -.177E-01 -.381E-03 0.748E-03 0.225E-03
0.758E+02 0.456E+02 0.349E+00 -.804E+02 -.475E+02 -.199E+01 0.464E+01 0.189E+01 0.162E+01 0.386E-03 0.840E-03 0.391E-03
0.328E+03 0.178E+03 0.289E+03 -.328E+03 -.191E+03 -.321E+03 -.996E-01 0.130E+02 0.319E+02 -.523E-02 0.191E-02 0.519E-02
-----------------------------------------------------------------------------------------------
0.179E+02 -.200E+02 -.257E+02 -.512E-12 -.114E-12 0.284E-12 -.179E+02 0.199E+02 0.257E+02 -.587E-02 -.521E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12291 7.24985 7.15243 0.055865 0.012255 -0.010194
8.44329 9.11779 6.34569 0.009101 -0.000531 -0.021496
8.56738 7.19497 9.16537 0.009669 0.007062 -0.024339
9.45345 5.82922 6.41817 0.030432 0.002320 -0.017918
4.86664 7.23948 8.40412 -0.021906 -0.003651 0.029555
9.68497 9.83330 6.53834 0.011305 0.008499 -0.010870
7.65041 9.57484 5.22315 0.028409 0.017801 -0.009131
9.99197 7.23400 9.47936 -0.006301 -0.016310 -0.000702
7.77340 7.93855 10.13082 -0.005655 -0.018814 -0.010793
9.46499 5.75028 4.96317 0.026079 -0.021697 -0.008930
9.28205 4.52169 7.04095 0.001466 -0.014131 -0.014372
3.97453 8.34067 8.28552 -0.041314 0.014057 0.010336
4.40049 6.18113 9.23503 -0.016935 0.001651 0.012684
9.49931 10.92378 6.59134 0.000282 0.001350 0.016026
10.17489 9.53150 7.47556 0.006708 -0.009177 -0.004359
10.40734 9.66879 5.71008 0.005855 0.017688 0.001834
7.41488 10.65178 5.33316 -0.013141 -0.009765 -0.004584
6.70863 9.01203 5.16671 -0.005998 -0.018892 -0.014559
8.17908 9.45583 4.25337 0.001788 0.013717 -0.006874
5.72244 6.82439 7.05752 0.026596 0.046657 0.047767
2.86179 5.73255 5.59236 -0.029181 0.020370 0.042772
10.57877 6.72970 8.69655 0.000830 -0.003008 0.015284
10.38579 8.26647 9.59717 0.006597 0.001683 0.003411
10.17899 6.70828 10.43570 -0.012453 -0.001230 -0.001415
7.93347 7.51208 11.14037 -0.008463 0.001525 -0.028368
6.70274 7.86106 9.88756 0.002535 0.005523 -0.021926
8.03847 9.01558 10.18882 -0.002553 0.017804 -0.013430
9.59205 6.75314 4.52679 0.021935 -0.010501 -0.004069
10.31161 5.12297 4.62930 0.018741 -0.004920 -0.004421
8.53664 5.30931 4.54361 0.025524 -0.008152 -0.004345
8.35777 4.00014 6.71324 0.028043 -0.006451 -0.016149
9.24639 4.62321 8.13606 0.014327 -0.020642 -0.014576
10.13748 3.87055 6.78353 0.021533 -0.011660 -0.012154
4.41509 9.12979 7.65946 -0.020363 0.009685 0.009662
3.00903 8.02962 7.82047 -0.009241 -0.008489 -0.001870
3.70234 8.77144 9.27464 -0.041894 0.000103 0.006037
4.23943 6.52002 10.28319 -0.051144 -0.012009 0.005900
5.12063 5.35046 9.24090 -0.022486 0.001521 0.018946
3.41363 5.79224 8.89411 -0.015935 -0.003733 -0.014692
6.43052 6.65922 6.34141 -0.028659 0.002494 0.076321
-----------------------------------------------------------------------------------
total drift: 0.014969 -0.024503 0.005994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5688498157 eV
energy without entropy= -204.4566699480 energy(sigma->0) = -204.53145653
d Force = 0.1904639E-02[ 0.183E-02, 0.198E-02] d Energy = 0.1909283E-02-0.464E-05
d Force = 0.2952883E+01[ 0.296E+01, 0.295E+01] d Ewald = 0.2952882E+01 0.134E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.212E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.1136
eigenvalue spectrum of G is 11.8112 11.8112 6.2300 3.9391 3.9391 2.5515 0.8585 0.8585 1.0825 1.0825
0.8061 0.8061 0.3445 0.3445 0.2382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4346191E-02 (-0.1491837E+01)
number of electron 97.9999988 magnetization
augmentation part 10.3308635 magnetization
free energy = -0.204564505175E+03 energy without entropy= -0.204448984073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9019453E-01 (-0.6237624E-01)
number of electron 97.9999989 magnetization
augmentation part 10.2902577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1104
0.1104
free energy = -0.204654699704E+03 energy without entropy= -0.204627510295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7608919E-01 (-0.7567034E-01)
number of electron 97.9999987 magnetization
augmentation part 10.3557337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
0.4440 0.0692
free energy = -0.204578610511E+03 energy without entropy= -0.204486779470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2171220E-01 (-0.1607005E-01)
number of electron 97.9999988 magnetization
augmentation part 10.3105467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
1.0100 0.1017 0.0656
free energy = -0.204600322710E+03 energy without entropy= -0.204467933675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1619476E-01 (-0.5771384E-02)
number of electron 97.9999988 magnetization
augmentation part 10.3342386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
1.2441 0.5941 0.1003 0.0648
free energy = -0.204584127948E+03 energy without entropy= -0.204473338299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4249963E-02 (-0.1303592E-02)
number of electron 97.9999988 magnetization
augmentation part 10.3318713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.1170 0.9896 0.0649 0.1002 0.2722
free energy = -0.204588377912E+03 energy without entropy= -0.204482058219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7483634E-03 (-0.3184413E-03)
number of electron 97.9999988 magnetization
augmentation part 10.3308969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
2.2932 1.0037 1.0037 0.0649 0.1002 0.2800
free energy = -0.204587629548E+03 energy without entropy= -0.204478577617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3126213E-03 (-0.1550474E-03)
number of electron 97.9999988 magnetization
augmentation part 10.3307071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.3199 1.0371 1.0371 0.0649 0.1002 0.2913 0.3081
free energy = -0.204587942170E+03 energy without entropy= -0.204477118757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2905109E-05 (-0.4993930E-04)
number of electron 97.9999988 magnetization
augmentation part 10.3305661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
2.3251 1.1042 1.1042 0.6293 0.0649 0.1002 0.2922 0.2787
free energy = -0.204587945075E+03 energy without entropy= -0.204477499775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4008358E-05 (-0.4463835E-05)
number of electron 97.9999988 magnetization
augmentation part 10.3305661 magnetization
free energy = -0.204587949083E+03 energy without entropy= -0.204477717686E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8380 2 -72.8904 3 -72.7528 4 -72.7473 5 -72.9911
6 -58.8275 7 -58.6235 8 -58.6926 9 -58.5826 10 -58.6088
11 -58.5903 12 -58.8082 13 -58.7922 14 -41.4926 15 -41.7180
16 -41.3993 17 -41.3414 18 -41.3477 19 -41.2697 20 -41.9773
21 -39.6192 22 -41.5237 23 -41.3094 24 -41.3697 25 -41.3114
26 -41.3600 27 -41.1999 28 -41.4987 29 -41.3593 30 -41.1678
31 -41.1877 32 -41.4410 33 -41.3635 34 -41.5241 35 -41.6700
36 -41.7538 37 -41.7597 38 -41.4882 39 -41.6556 40 -78.8880
E-fermi : -4.4388 XC(G=0): -1.3758 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6980 2.00000
2 -25.4827 2.00000
3 -25.4380 2.00000
4 -25.3050 2.00000
5 -25.2067 2.00000
6 -22.5076 2.00000
7 -21.9965 2.00000
8 -21.7418 2.00000
9 -21.6370 2.00000
10 -21.4950 2.00000
11 -17.2207 2.00000
12 -17.1302 2.00000
13 -17.0104 2.00000
14 -16.9307 2.00000
15 -14.9011 2.00000
16 -14.4261 2.00000
17 -14.3803 2.00000
18 -14.3574 2.00000
19 -12.3474 2.00000
20 -11.2387 2.00000
21 -11.1337 2.00000
22 -10.9392 2.00000
23 -10.7656 2.00000
24 -10.7205 2.00000
25 -10.6470 2.00000
26 -10.5819 2.00000
27 -10.4926 2.00000
28 -10.4218 2.00000
29 -10.3964 2.00000
30 -10.2559 2.00000
31 -9.7805 2.00000
32 -9.1237 2.00000
33 -9.0506 2.00000
34 -9.0082 2.00000
35 -8.9765 2.00000
36 -8.8720 2.00000
37 -8.6347 2.00000
38 -8.5672 2.00000
39 -8.4632 2.00000
40 -8.3736 2.00000
41 -7.5183 2.00000
42 -7.2616 2.00000
43 -7.0866 2.00000
44 -5.9454 2.00000
45 -5.6933 2.00000
46 -4.8554 2.01212
47 -4.6013 1.98628
48 -4.5433 1.76441
49 -4.4789 1.33208
50 -4.4276 0.90511
51 -1.2723 -0.00000
52 -0.4165 -0.00000
53 0.0012 -0.00000
54 0.1078 -0.00000
55 0.1458 -0.00000
56 0.2939 -0.00000
57 0.3540 -0.00000
58 0.5857 -0.00000
59 0.6865 -0.00000
60 0.7187 -0.00000
61 0.8212 -0.00000
62 0.9421 0.00000
63 0.9558 0.00000
64 0.9744 0.00000
65 1.0329 0.00000
66 1.0792 0.00000
67 1.2081 0.00000
68 1.2492 0.00000
69 1.3320 0.00000
70 1.3814 0.00000
71 1.4525 0.00000
72 1.4621 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
-24.932 0.026 -0.001 0.012 -0.001 7.512 -0.013 0.001
0.026 -24.916 0.001 0.008 -0.002 -0.013 7.504 -0.001
-0.001 0.001 -24.922 0.025 0.013 0.001 -0.001 7.508
0.012 0.008 0.025 -24.945 0.039 -0.005 -0.004 -0.012
-0.001 -0.002 0.013 0.039 -24.930 0.001 0.001 -0.007
7.512 -0.013 0.001 -0.005 0.001 2.443 0.006 -0.001
-0.013 7.504 -0.001 -0.004 0.001 0.006 2.446 0.001
0.001 -0.001 7.508 -0.012 -0.007 -0.001 0.001 2.445
-0.005 -0.004 -0.012 7.518 -0.018 0.002 0.001 0.004
0.001 0.001 -0.007 -0.018 7.511 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.002 0.002 0.002 0.000
0.000 0.003 -0.002 0.000 -0.003 -0.000 0.002 -0.000
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0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 0.000 0.006 0.003 0.000 0.001 0.077 -0.002 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.139 -0.006 -0.003 0.085
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.021 0.003 0.000 0.000 0.001 0.019 0.153 0.039 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.002 0.006 -0.001 0.046 -0.124 0.001
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.089 0.008 -0.098 0.054
0.018 -0.004 0.000 0.006 0.003 0.107 -0.025 0.007 0.032 0.004 0.003 0.001 0.196 -0.009 -0.347 -0.061
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.096 -0.008 0.012 0.035 0.009 -0.003 -0.342 0.009 -0.025 0.111
0.000 -0.001 0.021 0.003 0.000 0.007 -0.008 0.124 0.030 0.005 0.012 -0.000 0.013 0.476 0.092 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.012 0.030 0.080 0.043 0.040 0.006 -0.002 0.119 -0.326 0.008
0.003 0.006 0.000 0.006 0.018 0.004 0.035 0.005 0.043 0.115 -0.002 -0.000 -0.297 0.035 -0.286 0.101
0.000 0.002 0.000 0.002 0.000 0.003 0.009 0.012 0.040 -0.002 1.688 0.102 -0.029 -0.054 0.021 0.013
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.006 -0.000 0.102 0.013 -0.004 -0.015 -0.005 0.003
0.077 -0.139 0.019 -0.001 -0.089 0.196 -0.342 0.013 -0.002 -0.297 -0.029 -0.004 3.990 -0.009 0.073 -1.264
-0.002 -0.006 0.153 0.046 0.008 -0.009 0.009 0.476 0.119 0.035 -0.054 -0.015 -0.009 4.028 0.546 0.010
-0.130 -0.003 0.039 -0.124 -0.098 -0.347 -0.025 0.092 -0.326 -0.286 0.021 -0.005 0.073 0.546 3.869 -0.035
-0.044 0.085 -0.012 0.001 0.054 -0.061 0.111 -0.002 0.008 0.101 0.013 0.003 -1.264 0.010 -0.035 0.425
0.001 0.005 -0.091 -0.026 -0.004 0.008 0.006 -0.152 -0.028 -0.006 0.033 0.007 0.010 -1.287 -0.230 -0.001
0.080 0.002 -0.023 0.077 0.059 0.112 0.010 -0.028 0.104 0.091 -0.004 0.003 -0.036 -0.230 -1.247 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3212.30411 1656.03628 2205.11331 -251.98688 -206.79127 -348.84935
Hartree 4557.58545 3087.36388 3559.18460 -189.61206 -131.36746 -337.66596
E(xc) -385.97814 -386.22438 -385.82983 -0.18913 -0.21305 -0.07937
Local -8841.48683 -5831.38935 -6835.06589 437.29268 333.90876 684.14738
n-local -115.26692 -115.73620 -113.36735 0.04940 -0.59194 4.92489
augment 192.93629 194.39961 193.08246 -0.01483 -0.22888 -0.18379
Kinetic 1364.24332 1378.67314 1359.78860 4.19171 5.17020 -2.91006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5548681 -4.7691534 -4.9862279 -0.2691140 -0.1136419 -0.6162481
in kB -1.6875642 -2.2640087 -2.3670582 -0.1277536 -0.0539480 -0.2925448
external PRESSURE = -2.1062104 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
-----------------------------------------------------------------------------------------------
-.226E+02 -.153E+02 0.160E+02 0.227E+02 0.140E+02 -.174E+02 -.227E-01 0.134E+01 0.145E+01 0.125E-01 0.333E-02 -.260E-01
-.249E+02 -.230E+03 0.716E+02 0.187E+02 0.225E+03 -.617E+02 0.626E+01 0.489E+01 -.991E+01 0.881E-02 0.183E-02 -.117E-01
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0.925E+02 -.217E+01 -.308E+02 -.682E+02 0.180E+01 0.191E+02 -.243E+02 0.385E+00 0.117E+02 -.440E-02 0.618E-02 0.958E-02
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0.963E+02 -.174E+03 0.212E+03 -.987E+02 0.175E+03 -.215E+03 0.236E+01 -.106E+01 0.289E+01 0.582E-02 0.221E-02 -.804E-02
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0.662E+02 -.101E+03 -.252E+03 -.684E+02 0.103E+03 0.254E+03 0.217E+01 -.182E+01 -.222E+01 -.418E-02 0.189E-02 -.766E-02
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0.188E+03 -.157E+03 -.734E+01 -.189E+03 0.159E+03 0.664E+01 0.149E+01 -.231E+01 0.703E+00 -.109E-01 0.446E-02 0.569E-02
0.137E+03 0.157E+03 -.138E+03 -.138E+03 -.159E+03 0.139E+03 0.575E+00 0.253E+01 -.127E+01 -.120E-01 0.191E-03 0.676E-02
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-.742E+02 -.248E+02 0.554E+02 0.777E+02 0.241E+02 -.594E+02 -.350E+01 0.736E+00 0.395E+01 -.672E-03 0.295E-03 -.246E-03
0.287E+02 -.900E+02 0.225E+02 -.299E+02 0.952E+02 -.219E+02 0.123E+01 -.522E+01 -.544E+00 0.930E-03 0.585E-04 -.993E-03
0.725E+02 -.912E+01 0.496E+02 -.773E+02 0.619E+01 -.500E+02 0.486E+01 0.293E+01 0.347E+00 0.363E-03 -.137E-04 -.170E-02
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-.599E+00 0.135E+02 -.973E+02 0.130E+01 -.156E+02 0.102E+03 -.708E+00 0.206E+01 -.494E+01 -.234E-03 -.576E-03 0.189E-02
0.604E+02 -.155E+02 -.430E+02 -.658E+02 0.151E+02 0.417E+02 0.545E+01 0.408E+00 0.124E+01 -.691E-04 0.895E-03 -.363E-03
-.692E+01 -.841E+02 -.473E+02 0.813E+01 0.892E+02 0.476E+02 -.121E+01 -.517E+01 -.303E+00 -.388E-03 0.171E-02 -.818E-03
-.334E+02 -.367E+02 0.761E+02 0.341E+02 0.417E+02 -.784E+02 -.698E+00 -.500E+01 0.228E+01 0.795E-03 -.886E-03 -.335E-03
-.654E+02 0.497E+02 0.554E+02 0.696E+02 -.528E+02 -.570E+02 -.417E+01 0.309E+01 0.166E+01 -.727E-03 0.787E-03 0.545E-03
0.389E+02 0.484E+02 0.723E+02 -.434E+02 -.506E+02 -.744E+02 0.452E+01 0.211E+01 0.207E+01 0.931E-03 -.409E-03 -.900E-03
0.435E+02 0.828E+02 0.159E+02 -.480E+02 -.853E+02 -.175E+02 0.448E+01 0.253E+01 0.155E+01 0.127E-02 -.572E-03 -.195E-02
-.163E+02 0.550E+02 -.704E+02 0.161E+02 -.545E+02 0.760E+02 0.170E+00 -.446E+00 -.559E+01 0.183E-02 -.977E-03 -.115E-02
-.622E+02 0.764E+02 0.906E+01 0.664E+02 -.796E+02 -.103E+02 -.419E+01 0.322E+01 0.123E+01 0.405E-03 0.787E-03 -.139E-02
0.153E+02 -.719E+02 0.312E+02 -.131E+02 0.759E+02 -.344E+02 -.223E+01 -.404E+01 0.322E+01 -.662E-03 0.192E-02 -.551E-03
0.813E+02 -.292E+01 0.266E+02 -.858E+02 0.142E+01 -.289E+02 0.448E+01 0.149E+01 0.225E+01 -.107E-02 0.115E-02 0.107E-02
0.441E+02 -.484E+02 -.602E+02 -.455E+02 0.505E+02 0.648E+02 0.135E+01 -.209E+01 -.463E+01 -.146E-02 0.377E-03 0.486E-03
0.329E+02 0.278E+01 -.825E+02 -.338E+02 -.129E+01 0.875E+02 0.811E+00 -.150E+01 -.496E+01 -.175E-02 0.167E-03 0.109E-02
-.857E+01 0.764E+02 -.261E+02 0.122E+02 -.807E+02 0.262E+02 -.368E+01 0.426E+01 -.282E-01 -.675E-03 -.158E-02 0.934E-03
0.755E+02 0.456E+02 0.132E+01 -.801E+02 -.475E+02 -.304E+01 0.461E+01 0.187E+01 0.170E+01 -.119E-02 0.153E-03 0.155E-02
0.330E+03 0.179E+03 0.283E+03 -.330E+03 -.193E+03 -.315E+03 0.427E+00 0.135E+02 0.316E+02 -.761E-03 -.274E-02 0.137E-01
-----------------------------------------------------------------------------------------------
0.176E+02 -.201E+02 -.252E+02 0.398E-12 0.284E-12 -.568E-13 -.176E+02 0.201E+02 0.253E+02 0.484E-01 0.135E-01 -.778E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13567 7.24770 7.14260 0.020370 0.011256 -0.008331
8.45209 9.11539 6.33728 0.015006 0.010407 -0.020609
8.57106 7.19671 9.15638 0.009893 0.012417 -0.011363
9.46482 5.82687 6.41106 0.024134 -0.003026 -0.017346
4.85879 7.24848 8.42567 -0.016344 0.022941 0.018885
9.68987 9.83659 6.53660 0.002329 -0.010636 -0.004986
7.65584 9.57590 5.21866 0.003416 -0.017702 -0.005819
9.99267 7.23123 9.47995 0.011160 -0.031217 -0.006156
7.76989 7.93846 10.11692 -0.007231 -0.013347 -0.014602
9.47989 5.74452 4.95608 0.022157 -0.009900 -0.002493
9.29155 4.51983 7.03493 0.033481 -0.028272 -0.027387
3.95943 8.34246 8.29507 -0.028530 -0.004006 0.006707
4.38541 6.18315 9.24192 -0.018761 -0.015978 0.015292
9.49780 10.92524 6.59744 0.001072 0.009704 0.014306
10.17975 9.53058 7.47268 0.005942 -0.007098 -0.007348
10.41445 9.68122 5.70888 0.008857 0.019389 -0.003552
7.41319 10.65002 5.33573 -0.011781 0.004077 -0.002207
6.71631 9.00779 5.15984 0.015685 -0.004724 -0.013398
8.18396 9.46570 4.24782 0.004509 0.015018 -0.012002
5.72703 6.83625 7.08718 0.017981 0.040765 0.063084
2.85300 5.74851 5.62660 -0.036062 0.022201 0.047989
10.58240 6.72537 8.69996 0.001885 0.001270 0.021630
10.38881 8.26221 9.59971 0.012072 0.010666 0.008070
10.17346 6.70432 10.43694 -0.013757 0.002005 -0.000629
7.92524 7.51385 11.12790 -0.004222 0.000021 -0.027160
6.70064 7.85793 9.86723 0.002022 0.003697 -0.022623
8.03065 9.01660 10.17491 0.002115 0.016170 -0.011353
9.61206 6.74600 4.51816 0.020309 -0.009293 -0.006892
10.32545 5.11380 4.62685 0.024022 -0.008720 -0.009246
8.55155 5.30557 4.53469 0.024306 -0.011278 -0.007995
8.36730 3.99859 6.70838 0.017163 -0.010271 -0.019372
9.25777 4.62092 8.12964 0.010663 -0.015257 -0.000201
10.14709 3.86805 6.77668 0.006720 -0.002131 -0.006435
4.39792 9.13251 7.66862 -0.017222 0.005236 0.015150
3.00034 8.01931 7.82423 -0.012170 -0.007704 -0.009371
3.67576 8.77556 9.27985 -0.045626 -0.002101 0.006775
4.21016 6.51200 10.29106 -0.053130 -0.009841 0.002462
5.10641 5.35280 9.25011 -0.024654 0.013398 0.017404
3.40318 5.79652 8.88448 -0.017786 -0.009780 -0.018363
6.42703 6.65721 6.36644 -0.009995 0.011645 0.059485
-----------------------------------------------------------------------------------
total drift: -0.005963 -0.015960 0.003539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5879490832 eV
energy without entropy= -204.4777176861 energy(sigma->0) = -204.55120528
d Force = 0.1909901E-01[ 0.187E-01, 0.195E-01] d Energy = 0.1909927E-01-0.255E-06
d Force = 0.1334639E+02[ 0.136E+02, 0.131E+02] d Ewald = 0.1334632E+02 0.634E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.194E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.7290
eigenvalue spectrum of G is 12.7827 12.7827 10.2018 4.4040 4.4040 3.3174 1.0895 1.0895 1.4892 1.4892
0.9614 0.9614 0.3716 0.3716 0.2190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6480673E-02 (-0.9999128E-01)
number of electron 98.0000004 magnetization
augmentation part 10.3304139 magnetization
free energy = -0.204581464402E+03 energy without entropy= -0.204471486611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4643081E-02 (-0.4665133E-02)
number of electron 98.0000004 magnetization
augmentation part 10.3377679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
0.1176
free energy = -0.204586107483E+03 energy without entropy= -0.204467532814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4183683E-02 (-0.4483826E-02)
number of electron 98.0000004 magnetization
augmentation part 10.3255653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2909
0.5103 0.0715
free energy = -0.204581923800E+03 energy without entropy= -0.204470618705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2322608E-02 (-0.1345251E-02)
number of electron 98.0000004 magnetization
augmentation part 10.3386650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3760
0.9566 0.1074 0.0640
free energy = -0.204584246408E+03 energy without entropy= -0.204482023824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1354293E-02 (-0.3906156E-03)
number of electron 98.0000004 magnetization
augmentation part 10.3304002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
1.6498 0.9507 0.1057 0.0635
free energy = -0.204582892115E+03 energy without entropy= -0.204471762231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4591070E-03 (-0.5881115E-04)
number of electron 98.0000004 magnetization
augmentation part 10.3305942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
2.0064 0.9706 0.0635 0.1058 0.2809
free energy = -0.204583351222E+03 energy without entropy= -0.204470744790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1030967E-03 (-0.4337435E-04)
number of electron 98.0000004 magnetization
augmentation part 10.3305098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
2.2850 0.9378 0.9378 0.0635 0.1057 0.2484
free energy = -0.204583248125E+03 energy without entropy= -0.204471987087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4963308E-04 (-0.4460850E-05)
number of electron 98.0000004 magnetization
augmentation part 10.3306291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
2.2996 0.9689 0.9689 0.7445 0.0635 0.1058 0.2498
free energy = -0.204583297758E+03 energy without entropy= -0.204472160628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1937437E-05 (-0.1940655E-05)
number of electron 98.0000004 magnetization
augmentation part 10.3306291 magnetization
free energy = -0.204583299696E+03 energy without entropy= -0.204472061658E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8397 2 -72.8856 3 -72.7564 4 -72.7466 5 -72.9877
6 -58.8265 7 -58.6199 8 -58.6929 9 -58.5836 10 -58.6075
11 -58.5898 12 -58.8050 13 -58.7889 14 -41.4864 15 -41.7172
16 -41.3967 17 -41.3382 18 -41.3463 19 -41.2662 20 -41.9852
21 -39.6188 22 -41.5271 23 -41.3032 24 -41.3681 25 -41.3072
26 -41.3627 27 -41.1954 28 -41.4963 29 -41.3610 30 -41.1655
31 -41.1896 32 -41.4344 33 -41.3694 34 -41.5220 35 -41.6693
36 -41.7508 37 -41.7553 38 -41.4875 39 -41.6572 40 -78.8908
E-fermi : -4.4375 XC(G=0): -1.3713 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6987 2.00000
2 -25.4845 2.00000
3 -25.4381 2.00000
4 -25.3078 2.00000
5 -25.2071 2.00000
6 -22.5074 2.00000
7 -21.9888 2.00000
8 -21.7431 2.00000
9 -21.6368 2.00000
10 -21.4949 2.00000
11 -17.2195 2.00000
12 -17.1276 2.00000
13 -17.0092 2.00000
14 -16.9303 2.00000
15 -14.9001 2.00000
16 -14.4241 2.00000
17 -14.3782 2.00000
18 -14.3563 2.00000
19 -12.3468 2.00000
20 -11.2351 2.00000
21 -11.1317 2.00000
22 -10.9354 2.00000
23 -10.7620 2.00000
24 -10.7184 2.00000
25 -10.6443 2.00000
26 -10.5803 2.00000
27 -10.4920 2.00000
28 -10.4208 2.00000
29 -10.3953 2.00000
30 -10.2553 2.00000
31 -9.7808 2.00000
32 -9.1235 2.00000
33 -9.0480 2.00000
34 -9.0058 2.00000
35 -8.9747 2.00000
36 -8.8723 2.00000
37 -8.6331 2.00000
38 -8.5656 2.00000
39 -8.4629 2.00000
40 -8.3733 2.00000
41 -7.5172 2.00000
42 -7.2597 2.00000
43 -7.0909 2.00000
44 -5.9470 2.00000
45 -5.6902 2.00000
46 -4.8520 2.01256
47 -4.5998 1.98601
48 -4.5417 1.76291
49 -4.4751 1.31206
50 -4.4288 0.92646
51 -1.2789 -0.00000
52 -0.4141 -0.00000
53 0.0024 -0.00000
54 0.1090 -0.00000
55 0.1485 -0.00000
56 0.2961 -0.00000
57 0.3599 -0.00000
58 0.5870 -0.00000
59 0.6885 -0.00000
60 0.7247 -0.00000
61 0.8235 -0.00000
62 0.9466 0.00000
63 0.9576 0.00000
64 0.9797 0.00000
65 1.0375 0.00000
66 1.0808 0.00000
67 1.2148 0.00000
68 1.2603 0.00000
69 1.3323 0.00000
70 1.3796 0.00000
71 1.4560 0.00000
72 1.4632 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
-24.934 0.027 -0.001 0.012 -0.002 7.513 -0.013 0.001
0.027 -24.917 0.001 0.008 -0.002 -0.013 7.505 -0.001
-0.001 0.001 -24.923 0.026 0.013 0.001 -0.001 7.508
0.012 0.008 0.026 -24.946 0.040 -0.006 -0.004 -0.012
-0.002 -0.002 0.013 0.040 -24.932 0.001 0.001 -0.007
7.513 -0.013 0.001 -0.006 0.001 2.442 0.006 -0.001
-0.013 7.505 -0.001 -0.004 0.001 0.006 2.446 0.001
0.001 -0.001 7.508 -0.012 -0.007 -0.001 0.001 2.444
-0.006 -0.004 -0.012 7.519 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.512 0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.001 0.002 0.000
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.005 -0.000 0.000 -0.000 -0.001 -0.005
0.002 0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 0.000 0.006 0.002 0.000 0.001 0.078 -0.002 -0.129 -0.045
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.140 -0.006 -0.003 0.086
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.019 0.151 0.038 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.002 0.006 -0.001 0.047 -0.126 0.001
0.001 0.001 -0.000 0.001 2.004 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.088 0.008 -0.096 0.054
0.018 -0.004 0.000 0.006 0.002 0.107 -0.025 0.007 0.032 0.004 0.003 0.001 0.197 -0.010 -0.345 -0.061
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.097 -0.008 0.012 0.035 0.009 -0.003 -0.343 0.009 -0.026 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.005 0.013 -0.000 0.012 0.475 0.091 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.012 0.030 0.081 0.043 0.042 0.007 -0.003 0.119 -0.327 0.009
0.002 0.006 0.001 0.006 0.018 0.004 0.035 0.005 0.043 0.115 -0.002 -0.000 -0.296 0.035 -0.285 0.101
0.000 0.002 0.000 0.002 0.000 0.003 0.009 0.013 0.042 -0.002 1.688 0.102 -0.028 -0.056 0.023 0.013
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.004 -0.015 -0.005 0.003
0.078 -0.140 0.019 -0.001 -0.088 0.197 -0.343 0.012 -0.003 -0.296 -0.028 -0.004 3.985 -0.007 0.072 -1.262
-0.002 -0.006 0.151 0.047 0.008 -0.010 0.009 0.475 0.119 0.035 -0.056 -0.015 -0.007 4.032 0.557 0.009
-0.129 -0.003 0.038 -0.126 -0.096 -0.345 -0.026 0.091 -0.327 -0.285 0.023 -0.005 0.072 0.557 3.859 -0.035
-0.045 0.086 -0.012 0.001 0.054 -0.061 0.111 -0.002 0.009 0.101 0.013 0.003 -1.262 0.009 -0.035 0.424
0.001 0.005 -0.090 -0.027 -0.004 0.008 0.006 -0.151 -0.028 -0.006 0.034 0.007 0.009 -1.289 -0.234 -0.001
0.080 0.002 -0.022 0.078 0.058 0.111 0.010 -0.027 0.104 0.090 -0.005 0.003 -0.035 -0.234 -1.243 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3208.91404 1655.02244 2210.15895 -251.41878 -206.45030 -344.51191
Hartree 4554.27972 3087.00400 3563.39760 -189.16389 -131.05792 -334.11189
E(xc) -385.97539 -386.22183 -385.82225 -0.18903 -0.21317 -0.07768
Local -8834.66506 -5830.12469 -6844.31344 436.31357 333.23504 676.26898
n-local -115.31804 -115.76560 -113.32348 0.05800 -0.57969 4.99581
augment 192.93630 194.41043 193.07781 -0.02003 -0.22596 -0.19182
Kinetic 1364.13788 1378.78496 1359.69893 4.14988 5.16898 -2.99362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5826869 -4.7824302 -5.0180077 -0.2702752 -0.1230278 -0.6221274
in kB -1.7007703 -2.2703115 -2.3821447 -0.1283048 -0.0584037 -0.2953358
external PRESSURE = -2.1177421 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
-----------------------------------------------------------------------------------------------
-.217E+02 -.150E+02 0.136E+02 0.218E+02 0.136E+02 -.151E+02 -.590E-01 0.131E+01 0.151E+01 -.237E-01 0.557E-01 0.149E-02
-.250E+02 -.230E+03 0.712E+02 0.187E+02 0.225E+03 -.613E+02 0.627E+01 0.488E+01 -.993E+01 -.858E-02 0.518E-02 0.616E-02
-.412E+02 0.703E+02 -.238E+03 0.344E+02 -.869E+02 0.234E+03 0.679E+01 0.166E+02 0.363E+01 -.291E-02 0.641E-02 0.619E-02
-.243E+03 0.135E+03 0.763E+02 0.257E+03 -.122E+03 -.675E+02 -.141E+02 -.128E+02 -.883E+01 -.170E-01 0.480E-02 0.627E-03
0.932E+02 -.136E+01 -.301E+02 -.690E+02 0.893E+00 0.183E+02 -.242E+02 0.459E+00 0.118E+02 -.378E-03 0.136E-02 -.251E-02
-.199E+03 -.209E+03 0.172E+02 0.201E+03 0.211E+03 -.171E+02 -.283E+01 -.187E+01 -.143E+00 -.116E-01 -.391E-02 -.941E-03
0.962E+02 -.174E+03 0.212E+03 -.986E+02 0.176E+03 -.215E+03 0.238E+01 -.104E+01 0.289E+01 0.358E-02 -.330E-02 0.108E-01
-.240E+03 0.688E+01 -.170E+03 0.243E+03 -.684E+01 0.171E+03 -.321E+01 -.621E-01 -.874E+00 -.103E-03 0.454E-02 0.561E-02
0.662E+02 -.101E+03 -.252E+03 -.684E+02 0.103E+03 0.254E+03 0.216E+01 -.182E+01 -.223E+01 -.906E-03 0.167E-02 0.203E-02
-.975E+02 0.926E+02 0.262E+03 0.973E+02 -.932E+02 -.265E+03 0.228E+00 0.639E+00 0.331E+01 -.462E-02 0.440E-02 -.141E-01
-.665E+02 0.282E+03 -.446E+02 0.659E+02 -.285E+03 0.458E+02 0.559E+00 0.308E+01 -.124E+01 -.578E-02 -.117E-01 0.897E-02
0.188E+03 -.157E+03 -.769E+01 -.189E+03 0.159E+03 0.701E+01 0.148E+01 -.231E+01 0.694E+00 0.591E-02 -.369E-02 -.212E-03
0.137E+03 0.156E+03 -.138E+03 -.138E+03 -.159E+03 0.139E+03 0.576E+00 0.254E+01 -.127E+01 0.327E-02 0.464E-02 -.316E-02
-.162E+02 -.953E+02 -.208E+01 0.153E+02 0.101E+03 0.240E+01 0.897E+00 -.532E+01 -.309E+00 -.119E-02 -.113E-02 0.334E-04
-.667E+02 -.306E+02 -.475E+02 0.693E+02 0.291E+02 0.522E+02 -.254E+01 0.145E+01 -.473E+01 -.158E-02 0.280E-03 -.488E-03
-.742E+02 -.247E+02 0.555E+02 0.777E+02 0.240E+02 -.594E+02 -.349E+01 0.742E+00 0.395E+01 -.139E-02 0.180E-03 0.327E-03
0.286E+02 -.900E+02 0.226E+02 -.299E+02 0.953E+02 -.221E+02 0.123E+01 -.522E+01 -.536E+00 0.416E-03 -.139E-02 0.117E-02
0.725E+02 -.921E+01 0.496E+02 -.773E+02 0.627E+01 -.500E+02 0.487E+01 0.293E+01 0.345E+00 0.121E-02 0.606E-03 0.145E-02
-.187E+02 -.217E+02 0.919E+02 0.212E+02 0.212E+02 -.965E+02 -.248E+01 0.535E+00 0.467E+01 -.233E-03 0.736E-04 0.162E-02
0.868E+02 0.982E+01 -.146E+02 -.913E+02 -.877E+01 0.190E+02 0.452E+01 -.101E+01 -.435E+01 -.190E-02 0.126E-02 0.177E-02
0.233E+02 0.133E+02 0.189E+02 -.233E+02 -.133E+02 -.189E+02 -.289E-01 0.120E-01 0.318E-01 0.991E-04 0.613E-03 0.109E-02
-.848E+02 0.307E+02 0.402E+01 0.879E+02 -.333E+02 -.794E+01 -.308E+01 0.259E+01 0.393E+01 0.516E-03 0.124E-02 0.180E-02
-.626E+02 -.622E+02 -.388E+02 0.646E+02 0.672E+02 0.394E+02 -.193E+01 -.490E+01 -.608E+00 -.312E-03 0.388E-03 0.456E-03
-.443E+02 0.349E+02 -.820E+02 0.452E+02 -.375E+02 0.867E+02 -.910E+00 0.259E+01 -.466E+01 -.157E-03 0.725E-03 0.488E-03
-.644E+00 0.136E+02 -.973E+02 0.135E+01 -.156E+02 0.102E+03 -.712E+00 0.206E+01 -.494E+01 -.265E-03 0.376E-03 -.218E-03
0.604E+02 -.155E+02 -.430E+02 -.659E+02 0.151E+02 0.418E+02 0.545E+01 0.406E+00 0.124E+01 -.129E-02 0.663E-04 -.408E-03
-.695E+01 -.840E+02 -.474E+02 0.816E+01 0.892E+02 0.477E+02 -.121E+01 -.516E+01 -.307E+00 -.198E-03 0.401E-05 -.115E-03
-.334E+02 -.367E+02 0.761E+02 0.342E+02 0.417E+02 -.784E+02 -.699E+00 -.501E+01 0.228E+01 -.679E-03 0.256E-02 -.177E-02
-.654E+02 0.497E+02 0.554E+02 0.696E+02 -.528E+02 -.570E+02 -.417E+01 0.308E+01 0.166E+01 0.120E-02 -.897E-03 -.252E-02
0.389E+02 0.484E+02 0.724E+02 -.434E+02 -.505E+02 -.745E+02 0.452E+01 0.211E+01 0.207E+01 -.170E-02 0.863E-04 -.183E-02
0.435E+02 0.828E+02 0.158E+02 -.480E+02 -.853E+02 -.174E+02 0.448E+01 0.254E+01 0.155E+01 -.184E-02 -.164E-02 0.704E-03
-.163E+02 0.549E+02 -.704E+02 0.161E+02 -.545E+02 0.759E+02 0.168E+00 -.448E+00 -.558E+01 -.996E-03 -.974E-03 0.247E-02
-.623E+02 0.764E+02 0.909E+01 0.665E+02 -.796E+02 -.103E+02 -.420E+01 0.322E+01 0.123E+01 0.719E-03 -.273E-02 0.704E-03
0.153E+02 -.718E+02 0.312E+02 -.131E+02 0.759E+02 -.344E+02 -.224E+01 -.403E+01 0.323E+01 0.333E-03 -.122E-02 0.754E-03
0.814E+02 -.308E+01 0.264E+02 -.859E+02 0.160E+01 -.286E+02 0.449E+01 0.148E+01 0.224E+01 0.129E-02 -.305E-03 0.186E-03
0.439E+02 -.485E+02 -.602E+02 -.453E+02 0.506E+02 0.649E+02 0.133E+01 -.210E+01 -.463E+01 0.847E-03 -.670E-03 -.748E-03
0.327E+02 0.270E+01 -.826E+02 -.335E+02 -.120E+01 0.875E+02 0.784E+00 -.151E+01 -.496E+01 0.465E-03 0.296E-03 -.114E-02
-.859E+01 0.764E+02 -.260E+02 0.123E+02 -.807E+02 0.260E+02 -.369E+01 0.426E+01 -.156E-01 -.613E-03 0.154E-02 -.160E-03
0.755E+02 0.456E+02 0.102E+01 -.802E+02 -.475E+02 -.271E+01 0.463E+01 0.188E+01 0.168E+01 0.921E-03 0.797E-03 -.318E-03
0.329E+03 0.179E+03 0.285E+03 -.329E+03 -.192E+03 -.316E+03 0.215E+00 0.133E+02 0.317E+02 -.786E-02 0.109E-01 -.572E-02
-----------------------------------------------------------------------------------------------
0.179E+02 -.201E+02 -.255E+02 -.284E-12 0.114E-12 -.568E-13 -.178E+02 0.201E+02 0.255E+02 -.771E-01 0.771E-01 0.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13208 7.24828 7.14529 0.039047 0.011438 -0.011544
8.44993 9.11552 6.33915 0.014486 0.006739 -0.019821
8.57215 7.19738 9.15793 0.013569 0.006432 -0.018281
9.46056 5.82703 6.41183 0.025866 -0.002786 -0.012816
4.85874 7.24696 8.42155 -0.020691 -0.002661 0.029506
9.68835 9.83552 6.53693 0.006205 0.013270 -0.012672
7.65423 9.57481 5.21981 0.017043 -0.003313 -0.018118
9.99394 7.23205 9.48144 0.000575 -0.015940 0.005867
7.77168 7.93837 10.11899 -0.012992 -0.006439 -0.004894
9.47640 5.74577 4.95699 0.023763 -0.007750 -0.004637
9.28938 4.51956 7.03538 0.026288 -0.010483 -0.003872
3.96180 8.34328 8.29433 -0.040068 -0.005513 0.008451
4.38788 6.18231 9.24194 -0.013783 0.013274 0.008565
9.49753 10.92507 6.59612 0.003106 -0.007053 0.014523
10.17858 9.53065 7.47306 0.006840 -0.009269 -0.005244
10.41236 9.67876 5.70863 0.004560 0.018105 0.002365
7.41224 10.64945 5.33524 -0.011638 -0.001023 -0.002953
6.71496 9.00704 5.16134 0.004285 -0.010934 -0.014794
8.18280 9.46320 4.24897 0.000223 0.015426 -0.003773
5.72408 6.83476 7.07725 0.025414 0.039917 0.061575
2.85616 5.74167 5.61135 -0.033103 0.020897 0.045437
10.58463 6.72661 8.70257 0.003688 -0.006144 0.010300
10.38985 8.26337 9.60221 0.007408 0.002628 0.003104
10.17342 6.70567 10.43901 -0.011600 -0.000646 -0.003563
7.92787 7.51313 11.12966 -0.007745 0.000388 -0.026991
6.70213 7.85814 9.86998 0.006843 0.004033 -0.020691
8.03276 9.01660 10.17774 -0.000633 0.011859 -0.012749
9.60896 6.74758 4.51979 0.019424 -0.011462 -0.005525
10.32215 5.11533 4.62761 0.022737 -0.007929 -0.007990
8.54846 5.30724 4.53436 0.022170 -0.011826 -0.006776
8.36552 3.99742 6.70982 0.012374 -0.013450 -0.022698
9.25604 4.62098 8.13071 0.011622 -0.018854 -0.018538
10.14514 3.86897 6.77696 0.016848 -0.009461 -0.010603
4.40139 9.13116 7.66646 -0.018659 0.016411 0.008058
3.00004 8.02373 7.82667 -0.008879 -0.006124 -0.005205
3.68241 8.77820 9.27960 -0.041408 -0.005761 0.009003
4.21825 6.51286 10.29160 -0.052467 -0.009474 -0.001473
5.10930 5.35278 9.24768 -0.021086 0.000792 0.018419
3.40432 5.79513 8.89011 -0.021438 -0.008853 -0.018298
6.42720 6.65939 6.35905 -0.018194 0.011536 0.069348
-----------------------------------------------------------------------------------
total drift: 0.004546 -0.002757 0.008920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5832996957 eV
energy without entropy= -204.4720616575 energy(sigma->0) = -204.54622035
d Force =-0.4682005E-02[-0.479E-02,-0.457E-02] d Energy =-0.4649388E-02-0.326E-04
d Force =-0.6417291E+00[-0.622E+00,-0.662E+00] d Ewald =-0.6417270E+00-0.213E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.192E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.9224
eigenvalue spectrum of G is 13.2533 13.2533 9.2960 9.2960 3.4390 3.4390 1.4361 1.4361 0.8075 0.8075
0.9769 0.2721 0.2721 0.2713 0.5798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1593200E-02 (-0.2382870E-01)
number of electron 98.0000002 magnetization
augmentation part 10.3314395 magnetization
free energy = -0.204584890959E+03 energy without entropy= -0.204472948635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2618166E-02 (-0.2441171E-02)
number of electron 98.0000002 magnetization
augmentation part 10.3226877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0909
0.0909
free energy = -0.204587509125E+03 energy without entropy= -0.204484373549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3636460E-02 (-0.2632239E-02)
number of electron 98.0000002 magnetization
augmentation part 10.3344930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2083
0.3512 0.0654
free energy = -0.204583872665E+03 energy without entropy= -0.204474474879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1450005E-02 (-0.2625447E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3285627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3701
0.9439 0.0637 0.1029
free energy = -0.204585322670E+03 energy without entropy= -0.204470282218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1886746E-03 (-0.7314084E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3315636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4495
1.2476 0.3853 0.0630 0.1021
free energy = -0.204585133995E+03 energy without entropy= -0.204474228869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5880741E-04 (-0.6194424E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3313983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.1349 0.9384 0.2692 0.0630 0.1018
free energy = -0.204585192803E+03 energy without entropy= -0.204473878906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1530734E-04 (-0.9488754E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3310559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
2.2903 0.9054 0.7168 0.2698 0.0630 0.1018
free energy = -0.204585208110E+03 energy without entropy= -0.204474018143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8367832E-05 (-0.3287920E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3310559 magnetization
free energy = -0.204585216478E+03 energy without entropy= -0.204474285037E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8404 2 -72.8855 3 -72.7593 4 -72.7462 5 -72.9871
6 -58.8257 7 -58.6187 8 -58.6940 9 -58.5845 10 -58.6074
11 -58.5906 12 -58.8053 13 -58.7896 14 -41.4881 15 -41.7153
16 -41.3954 17 -41.3362 18 -41.3458 19 -41.2647 20 -41.9825
21 -39.6181 22 -41.5260 23 -41.3022 24 -41.3715 25 -41.3088
26 -41.3643 27 -41.1944 28 -41.5049 29 -41.3536 30 -41.1655
31 -41.1880 32 -41.4390 33 -41.3687 34 -41.5197 35 -41.6700
36 -41.7486 37 -41.7557 38 -41.4936 39 -41.6513 40 -78.8896
E-fermi : -4.4369 XC(G=0): -1.3696 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6980 2.00000
2 -25.4849 2.00000
3 -25.4394 2.00000
4 -25.3083 2.00000
5 -25.2076 2.00000
6 -22.5063 2.00000
7 -21.9888 2.00000
8 -21.7433 2.00000
9 -21.6369 2.00000
10 -21.4955 2.00000
11 -17.2200 2.00000
12 -17.1275 2.00000
13 -17.0103 2.00000
14 -16.9321 2.00000
15 -14.9008 2.00000
16 -14.4242 2.00000
17 -14.3775 2.00000
18 -14.3565 2.00000
19 -12.3471 2.00000
20 -11.2361 2.00000
21 -11.1310 2.00000
22 -10.9356 2.00000
23 -10.7618 2.00000
24 -10.7191 2.00000
25 -10.6449 2.00000
26 -10.5786 2.00000
27 -10.4934 2.00000
28 -10.4216 2.00000
29 -10.3962 2.00000
30 -10.2567 2.00000
31 -9.7801 2.00000
32 -9.1224 2.00000
33 -9.0467 2.00000
34 -9.0055 2.00000
35 -8.9731 2.00000
36 -8.8721 2.00000
37 -8.6343 2.00000
38 -8.5653 2.00000
39 -8.4666 2.00000
40 -8.3771 2.00000
41 -7.5181 2.00000
42 -7.2587 2.00000
43 -7.0911 2.00000
44 -5.9456 2.00000
45 -5.6893 2.00000
46 -4.8507 2.01272
47 -4.5998 1.98731
48 -4.5410 1.76206
49 -4.4749 1.31448
50 -4.4279 0.92342
51 -1.2791 -0.00000
52 -0.4139 -0.00000
53 0.0022 -0.00000
54 0.1091 -0.00000
55 0.1486 -0.00000
56 0.2960 -0.00000
57 0.3615 -0.00000
58 0.5866 -0.00000
59 0.6887 -0.00000
60 0.7251 -0.00000
61 0.8254 -0.00000
62 0.9442 0.00000
63 0.9591 0.00000
64 0.9796 0.00000
65 1.0407 0.00000
66 1.0819 0.00000
67 1.2170 0.00000
68 1.2634 0.00000
69 1.3357 0.00000
70 1.3819 0.00000
71 1.4562 0.00000
72 1.4640 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
-24.934 0.027 -0.001 0.012 -0.001 7.513 -0.013 0.000
0.027 -24.918 0.001 0.008 -0.002 -0.013 7.505 -0.001
-0.001 0.001 -24.924 0.026 0.013 0.000 -0.001 7.509
0.012 0.008 0.026 -24.947 0.040 -0.005 -0.004 -0.012
-0.001 -0.002 0.013 0.040 -24.932 0.001 0.001 -0.007
7.513 -0.013 0.000 -0.005 0.001 2.442 0.006 -0.001
-0.013 7.505 -0.001 -0.004 0.001 0.006 2.445 0.001
0.000 -0.001 7.509 -0.012 -0.007 -0.001 0.001 2.444
-0.005 -0.004 -0.012 7.519 -0.019 0.002 0.001 0.004
0.001 0.001 -0.007 -0.019 7.512 0.000 -0.001 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 -0.000
-0.001 -0.002 -0.002 -0.007 0.002 0.001 0.002 0.000
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.005 -0.000 0.000 -0.000 -0.001 -0.005
0.002 0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.009 0.000 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.004 0.000 0.006 0.002 0.000 0.001 0.078 -0.002 -0.129 -0.045
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.140 -0.006 -0.003 0.086
-0.000 0.000 2.004 0.000 -0.000 0.000 -0.001 0.021 0.003 0.001 0.000 0.001 0.019 0.151 0.038 -0.011
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.002 0.006 -0.001 0.048 -0.125 0.001
0.001 0.001 -0.000 0.001 2.004 0.002 0.006 0.001 0.006 0.018 0.000 -0.001 -0.088 0.008 -0.096 0.054
0.018 -0.004 0.000 0.006 0.002 0.106 -0.025 0.007 0.032 0.004 0.003 0.001 0.197 -0.009 -0.344 -0.061
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.097 -0.008 0.012 0.035 0.009 -0.003 -0.342 0.009 -0.025 0.111
0.000 -0.001 0.021 0.003 0.001 0.007 -0.008 0.123 0.030 0.005 0.013 -0.000 0.012 0.475 0.092 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.012 0.030 0.081 0.043 0.042 0.007 -0.002 0.120 -0.326 0.009
0.002 0.006 0.001 0.006 0.018 0.004 0.035 0.005 0.043 0.115 -0.002 -0.000 -0.295 0.036 -0.286 0.101
0.000 0.002 0.000 0.002 0.000 0.003 0.009 0.013 0.042 -0.002 1.688 0.102 -0.027 -0.055 0.023 0.012
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.007 -0.000 0.102 0.013 -0.003 -0.015 -0.005 0.003
0.078 -0.140 0.019 -0.001 -0.088 0.197 -0.342 0.012 -0.002 -0.295 -0.027 -0.003 3.983 -0.009 0.070 -1.262
-0.002 -0.006 0.151 0.048 0.008 -0.009 0.009 0.475 0.120 0.036 -0.055 -0.015 -0.009 4.034 0.556 0.010
-0.129 -0.003 0.038 -0.125 -0.096 -0.344 -0.025 0.092 -0.326 -0.286 0.023 -0.005 0.070 0.556 3.858 -0.034
-0.045 0.086 -0.011 0.001 0.054 -0.061 0.111 -0.002 0.009 0.101 0.012 0.003 -1.262 0.010 -0.034 0.424
0.001 0.005 -0.090 -0.027 -0.004 0.008 0.006 -0.152 -0.029 -0.006 0.034 0.007 0.010 -1.289 -0.234 -0.001
0.079 0.002 -0.023 0.078 0.058 0.111 0.010 -0.027 0.104 0.090 -0.005 0.003 -0.035 -0.234 -1.242 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3209.36123 1652.92585 2209.15603 -252.30579 -207.46462 -344.68774
Hartree 4554.64175 3084.94975 3562.48006 -189.71713 -131.75960 -334.27045
E(xc) -385.97443 -386.22273 -385.82281 -0.18964 -0.21465 -0.07734
Local -8835.46586 -5825.97733 -6842.37864 437.70703 334.94237 676.61175
n-local -115.31585 -115.79894 -113.33541 0.04308 -0.58269 4.99809
augment 192.94002 194.41662 193.07455 -0.01964 -0.22435 -0.19222
Kinetic 1364.11367 1378.84098 1359.67922 4.19114 5.17749 -3.02199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5916105 -4.7579211 -5.0391309 -0.2909489 -0.1260472 -0.6398965
in kB -1.7050065 -2.2586765 -2.3921722 -0.1381190 -0.0598370 -0.3037712
external PRESSURE = -2.1186184 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
-----------------------------------------------------------------------------------------------
-.219E+02 -.141E+02 0.140E+02 0.220E+02 0.129E+02 -.154E+02 -.557E-01 0.129E+01 0.150E+01 -.691E-02 -.139E-01 -.101E+00
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0.930E+02 -.149E+01 -.304E+02 -.687E+02 0.105E+01 0.187E+02 -.242E+02 0.431E+00 0.118E+02 -.741E-02 0.120E-02 -.229E-03
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0.963E+02 -.174E+03 0.212E+03 -.986E+02 0.175E+03 -.215E+03 0.238E+01 -.104E+01 0.289E+01 0.471E-02 -.383E-02 0.252E-02
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0.188E+03 -.157E+03 -.764E+01 -.189E+03 0.159E+03 0.694E+01 0.148E+01 -.231E+01 0.704E+00 0.552E-03 -.828E-02 0.206E-02
0.137E+03 0.156E+03 -.138E+03 -.137E+03 -.159E+03 0.139E+03 0.561E+00 0.254E+01 -.127E+01 -.344E-02 0.717E-02 -.470E-02
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0.287E+02 -.900E+02 0.225E+02 -.299E+02 0.952E+02 -.220E+02 0.123E+01 -.522E+01 -.539E+00 0.571E-03 -.762E-03 0.926E-04
0.724E+02 -.913E+01 0.497E+02 -.773E+02 0.618E+01 -.500E+02 0.487E+01 0.294E+01 0.348E+00 0.878E-03 -.445E-03 0.202E-03
-.187E+02 -.217E+02 0.919E+02 0.212E+02 0.212E+02 -.965E+02 -.248E+01 0.528E+00 0.467E+01 0.262E-03 -.726E-03 0.103E-02
0.867E+02 0.976E+01 -.148E+02 -.911E+02 -.871E+01 0.192E+02 0.451E+01 -.101E+01 -.435E+01 -.993E-03 0.450E-04 -.672E-03
0.233E+02 0.133E+02 0.189E+02 -.233E+02 -.133E+02 -.189E+02 -.290E-01 0.120E-01 0.320E-01 0.382E-03 0.183E-03 0.428E-03
-.848E+02 0.307E+02 0.401E+01 0.879E+02 -.333E+02 -.791E+01 -.308E+01 0.259E+01 0.392E+01 0.431E-02 -.208E-02 -.355E-02
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-.441E+02 0.349E+02 -.821E+02 0.450E+02 -.375E+02 0.867E+02 -.900E+00 0.259E+01 -.467E+01 0.410E-02 -.145E-02 0.252E-02
-.586E+00 0.136E+02 -.973E+02 0.129E+01 -.157E+02 0.102E+03 -.710E+00 0.206E+01 -.494E+01 -.197E-02 0.345E-03 0.501E-02
0.604E+02 -.155E+02 -.430E+02 -.659E+02 0.151E+02 0.417E+02 0.545E+01 0.408E+00 0.124E+01 -.649E-02 0.109E-02 -.195E-03
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-.335E+02 -.367E+02 0.760E+02 0.342E+02 0.417E+02 -.783E+02 -.709E+00 -.502E+01 0.228E+01 -.158E-03 -.170E-02 0.170E-02
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0.389E+02 0.484E+02 0.724E+02 -.433E+02 -.505E+02 -.745E+02 0.451E+01 0.211E+01 0.208E+01 0.132E-02 0.533E-03 0.167E-02
0.435E+02 0.828E+02 0.158E+02 -.479E+02 -.853E+02 -.174E+02 0.448E+01 0.254E+01 0.155E+01 0.130E-02 0.103E-02 -.156E-02
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0.153E+02 -.718E+02 0.312E+02 -.131E+02 0.759E+02 -.344E+02 -.223E+01 -.402E+01 0.323E+01 -.508E-03 -.130E-02 0.412E-03
0.814E+02 -.305E+01 0.264E+02 -.859E+02 0.156E+01 -.286E+02 0.449E+01 0.148E+01 0.224E+01 0.121E-02 -.441E-03 0.830E-03
0.439E+02 -.485E+02 -.602E+02 -.453E+02 0.506E+02 0.648E+02 0.133E+01 -.210E+01 -.463E+01 0.749E-04 -.140E-02 -.984E-03
0.327E+02 0.273E+01 -.826E+02 -.335E+02 -.124E+01 0.875E+02 0.790E+00 -.150E+01 -.496E+01 -.668E-03 0.370E-03 -.160E-02
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0.755E+02 0.456E+02 0.107E+01 -.801E+02 -.475E+02 -.276E+01 0.462E+01 0.188E+01 0.168E+01 0.685E-03 0.116E-02 -.909E-04
0.329E+03 0.178E+03 0.284E+03 -.329E+03 -.191E+03 -.316E+03 0.279E+00 0.133E+02 0.317E+02 -.702E-02 0.366E-02 -.447E-03
-----------------------------------------------------------------------------------------------
0.177E+02 -.200E+02 -.253E+02 0.568E-13 0.853E-13 -.114E-12 -.177E+02 0.199E+02 0.255E+02 0.543E-02 0.913E-02 -.140E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13275 7.24832 7.14515 0.039852 0.006163 -0.019187
8.45041 9.11515 6.33819 0.010632 0.004883 -0.016459
8.57417 7.19825 9.15691 0.004342 0.004913 -0.014831
9.46036 5.82623 6.41064 0.022553 0.003030 -0.009885
4.85711 7.24806 8.42371 -0.016206 -0.012443 0.030517
9.68830 9.83567 6.53657 0.013510 0.001129 -0.009491
7.65441 9.57432 5.21913 0.020125 0.001139 -0.019264
9.99510 7.23199 9.48302 0.008300 -0.007090 -0.008391
7.77202 7.93845 10.11733 0.000210 0.000975 -0.005515
9.47764 5.74590 4.95581 0.036521 -0.055566 0.001260
9.29053 4.51879 7.03458 0.019068 -0.015255 -0.020835
3.95968 8.34352 8.29539 -0.034686 0.010743 0.014494
4.38629 6.18242 9.24296 -0.042352 0.025289 -0.000502
9.49712 10.92478 6.59687 0.001098 0.002352 0.015042
10.17872 9.52987 7.47252 0.004999 -0.006820 -0.009647
10.41239 9.67991 5.70810 0.004660 0.019005 0.003076
7.41126 10.64870 5.33529 -0.011501 -0.002830 -0.003183
6.71582 9.00566 5.16019 0.001738 -0.012247 -0.014626
8.18331 9.46410 4.24831 -0.000063 0.015040 -0.004114
5.72353 6.83712 7.08035 0.023326 0.040530 0.063505
2.85493 5.74189 5.61150 -0.033364 0.020987 0.045735
10.58733 6.72632 8.70517 -0.001015 -0.003929 0.014323
10.39166 8.26317 9.60456 0.004960 -0.001669 0.001889
10.17234 6.70576 10.44068 -0.009505 -0.006126 0.004354
7.92759 7.51313 11.12802 -0.009449 0.000336 -0.026407
6.70303 7.85773 9.86704 -0.000314 0.003118 -0.020962
8.03253 9.01699 10.17653 -0.002126 0.006514 -0.012259
9.61147 6.74669 4.51907 0.020661 0.016184 -0.014467
10.32381 5.11428 4.62718 0.007806 0.004735 -0.002201
8.55029 5.30716 4.53183 0.022397 -0.008614 -0.005078
8.36682 3.99567 6.70930 0.017204 -0.009949 -0.020356
9.25762 4.62009 8.12957 0.010776 -0.016048 -0.008201
10.14651 3.86863 6.77564 0.017585 -0.008602 -0.010871
4.39947 9.13149 7.66728 -0.023254 0.009877 0.012354
2.99820 8.02359 7.82794 -0.013877 -0.008533 -0.008530
3.67996 8.77931 9.28051 -0.040234 -0.009111 0.003309
4.21556 6.51220 10.29265 -0.051746 -0.009606 -0.000541
5.10759 5.35350 9.24849 -0.009959 -0.010482 0.018569
3.40243 5.79507 8.89006 -0.005727 -0.003322 -0.013396
6.42561 6.66183 6.36105 -0.006947 0.011302 0.070772
-----------------------------------------------------------------------------------
total drift: 0.004025 -0.005121 0.005939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5852164778 eV
energy without entropy= -204.4742850371 energy(sigma->0) = -204.54823933
d Force = 0.1911907E-02[ 0.183E-02, 0.199E-02] d Energy = 0.1916782E-02-0.487E-05
d Force = 0.2652301E+01[ 0.265E+01, 0.265E+01] d Ewald = 0.2652300E+01 0.316E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.210E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.2344
eigenvalue spectrum of G is 13.2552 13.2552 6.2061 6.2061 1.9544 1.4585 1.4585 1.1414 0.3255 0.9898
0.5895 0.5895 0.4044 0.4044 0.2769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3826196E-02 (-0.3231764E+00)
number of electron 97.9999979 magnetization
augmentation part 10.3317641 magnetization
free energy = -0.204589034306E+03 energy without entropy= -0.204476258713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2173491E-01 (-0.1727534E-01)
number of electron 97.9999979 magnetization
augmentation part 10.3101739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1019
0.1019
free energy = -0.204610769215E+03 energy without entropy= -0.204532903263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2192616E-01 (-0.1960740E-01)
number of electron 97.9999979 magnetization
augmentation part 10.3426488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
0.4139 0.0668
free energy = -0.204588843058E+03 energy without entropy= -0.204485406470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7559948E-02 (-0.3279437E-02)
number of electron 97.9999979 magnetization
augmentation part 10.3215491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3880
0.9990 0.0639 0.1013
free energy = -0.204596403005E+03 energy without entropy= -0.204473366021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3374218E-02 (-0.8823021E-03)
number of electron 97.9999979 magnetization
augmentation part 10.3330208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
1.2193 0.5736 0.1007 0.0632
free energy = -0.204593028787E+03 energy without entropy= -0.204482157880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1029276E-02 (-0.2529013E-03)
number of electron 97.9999979 magnetization
augmentation part 10.3319193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
2.0864 0.9672 0.0632 0.1006 0.2575
free energy = -0.204594058063E+03 energy without entropy= -0.204485316175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1280452E-03 (-0.9456763E-04)
number of electron 97.9999979 magnetization
augmentation part 10.3312445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
2.3091 1.0022 0.9768 0.0632 0.1006 0.2604
free energy = -0.204593930017E+03 energy without entropy= -0.204484258171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1188754E-03 (-0.1870848E-04)
number of electron 97.9999979 magnetization
augmentation part 10.3311682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7920
2.3163 1.0444 1.0444 0.7145 0.0632 0.1006 0.2610
free energy = -0.204594048893E+03 energy without entropy= -0.204483902284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6544047E-05 (-0.1150024E-05)
number of electron 97.9999979 magnetization
augmentation part 10.3311682 magnetization
free energy = -0.204594055437E+03 energy without entropy= -0.204483960512E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8383 2 -72.8867 3 -72.7558 4 -72.7478 5 -72.9884
6 -58.8262 7 -58.6213 8 -58.6948 9 -58.5812 10 -58.6100
11 -58.5912 12 -58.8062 13 -58.7895 14 -41.4864 15 -41.7162
16 -41.3954 17 -41.3359 18 -41.3486 19 -41.2661 20 -41.9779
21 -39.6171 22 -41.5277 23 -41.3070 24 -41.3702 25 -41.3067
26 -41.3561 27 -41.1972 28 -41.4995 29 -41.3593 30 -41.1685
31 -41.1880 32 -41.4392 33 -41.3682 34 -41.5203 35 -41.6665
36 -41.7537 37 -41.7572 38 -41.4897 39 -41.6515 40 -78.8896
E-fermi : -4.4368 XC(G=0): -1.3720 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6965 2.00000
2 -25.4826 2.00000
3 -25.4400 2.00000
4 -25.3047 2.00000
5 -25.2070 2.00000
6 -22.5047 2.00000
7 -21.9902 2.00000
8 -21.7415 2.00000
9 -21.6365 2.00000
10 -21.4971 2.00000
11 -17.2187 2.00000
12 -17.1292 2.00000
13 -17.0108 2.00000
14 -16.9322 2.00000
15 -14.9019 2.00000
16 -14.4243 2.00000
17 -14.3772 2.00000
18 -14.3579 2.00000
19 -12.3475 2.00000
20 -11.2367 2.00000
21 -11.1314 2.00000
22 -10.9356 2.00000
23 -10.7632 2.00000
24 -10.7183 2.00000
25 -10.6462 2.00000
26 -10.5794 2.00000
27 -10.4942 2.00000
28 -10.4223 2.00000
29 -10.3968 2.00000
30 -10.2572 2.00000
31 -9.7830 2.00000
32 -9.1218 2.00000
33 -9.0471 2.00000
34 -9.0053 2.00000
35 -8.9742 2.00000
36 -8.8716 2.00000
37 -8.6320 2.00000
38 -8.5671 2.00000
39 -8.4660 2.00000
40 -8.3765 2.00000
41 -7.5184 2.00000
42 -7.2631 2.00000
43 -7.0854 2.00000
44 -5.9453 2.00000
45 -5.6924 2.00000
46 -4.8531 2.01217
47 -4.5983 1.98386
48 -4.5418 1.76703
49 -4.4775 1.33647
50 -4.4250 0.90046
51 -1.2697 -0.00000
52 -0.4147 -0.00000
53 0.0029 -0.00000
54 0.1087 -0.00000
55 0.1475 -0.00000
56 0.2947 -0.00000
57 0.3575 -0.00000
58 0.5867 -0.00000
59 0.6890 -0.00000
60 0.7220 -0.00000
61 0.8270 -0.00000
62 0.9429 0.00000
63 0.9574 0.00000
64 0.9764 0.00000
65 1.0375 0.00000
66 1.0811 0.00000
67 1.2132 0.00000
68 1.2557 0.00000
69 1.3361 0.00000
70 1.3842 0.00000
71 1.4546 0.00000
72 1.4631 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
-24.932 0.026 -0.001 0.012 -0.001 7.512 -0.013 0.001
0.026 -24.917 0.001 0.008 -0.002 -0.013 7.504 -0.001
-0.001 0.001 -24.923 0.025 0.013 0.001 -0.001 7.508
0.012 0.008 0.025 -24.945 0.039 -0.005 -0.004 -0.012
-0.001 -0.002 0.013 0.039 -24.930 0.001 0.001 -0.006
7.512 -0.013 0.001 -0.005 0.001 2.443 0.006 -0.001
-0.013 7.504 -0.001 -0.004 0.001 0.006 2.446 0.001
0.001 -0.001 7.508 -0.012 -0.006 -0.001 0.001 2.444
-0.005 -0.004 -0.012 7.518 -0.018 0.002 0.001 0.004
0.001 0.001 -0.006 -0.018 7.511 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.002 0.001 0.002 -0.000
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.005 0.000 0.000 -0.000 -0.001 -0.005
0.002 0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.077 -0.002 -0.129 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.139 -0.005 -0.002 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.001 0.019 0.153 0.040 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 -0.000 0.048 -0.123 0.001
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.018 0.000 -0.001 -0.089 0.009 -0.098 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.025 0.007 0.032 0.004 0.003 0.001 0.197 -0.008 -0.345 -0.061
-0.004 0.016 -0.001 0.000 0.006 -0.025 0.097 -0.008 0.012 0.035 0.008 -0.003 -0.342 0.011 -0.023 0.111
-0.000 -0.001 0.021 0.003 0.000 0.007 -0.008 0.124 0.030 0.005 0.012 -0.000 0.014 0.478 0.096 -0.002
0.006 0.000 0.003 0.016 0.006 0.032 0.012 0.030 0.080 0.042 0.040 0.006 -0.001 0.122 -0.323 0.008
0.003 0.006 0.000 0.006 0.018 0.004 0.035 0.005 0.042 0.116 -0.002 -0.000 -0.297 0.037 -0.289 0.101
0.000 0.002 0.000 0.001 0.000 0.003 0.008 0.012 0.040 -0.002 1.688 0.102 -0.027 -0.051 0.021 0.012
0.001 0.001 0.001 0.006 -0.001 0.001 -0.003 -0.000 0.006 -0.000 0.102 0.013 -0.003 -0.014 -0.005 0.003
0.077 -0.139 0.019 -0.000 -0.089 0.197 -0.342 0.014 -0.001 -0.297 -0.027 -0.003 3.989 -0.013 0.071 -1.264
-0.002 -0.005 0.153 0.048 0.009 -0.008 0.011 0.478 0.122 0.037 -0.051 -0.014 -0.013 4.029 0.543 0.012
-0.129 -0.002 0.040 -0.123 -0.098 -0.345 -0.023 0.096 -0.323 -0.289 0.021 -0.005 0.071 0.543 3.873 -0.035
-0.044 0.085 -0.012 0.001 0.054 -0.061 0.111 -0.002 0.008 0.101 0.012 0.003 -1.264 0.012 -0.035 0.424
0.001 0.005 -0.091 -0.027 -0.004 0.007 0.005 -0.152 -0.029 -0.007 0.031 0.007 0.012 -1.287 -0.228 -0.002
0.080 0.001 -0.024 0.077 0.059 0.112 0.010 -0.029 0.103 0.092 -0.004 0.003 -0.035 -0.229 -1.248 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3213.57017 1651.56363 2199.82624 -254.17016 -207.81059 -350.66381
Hartree 4558.32210 3082.98935 3554.31083 -191.28332 -132.07418 -339.49401
E(xc) -385.96858 -386.21967 -385.82877 -0.19030 -0.21446 -0.07830
Local -8843.48879 -5822.54190 -6824.88815 441.05561 335.69178 687.79616
n-local -115.28872 -115.75775 -113.39405 0.03266 -0.61280 4.90703
augment 192.95063 194.40771 193.08540 -0.01081 -0.22680 -0.17879
Kinetic 1364.19172 1378.63465 1359.77001 4.29438 5.12973 -2.88090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6036095 -4.8161139 -5.0106203 -0.2719346 -0.1173027 -0.5926160
in kB -1.7107027 -2.2863018 -2.3786377 -0.1290926 -0.0556858 -0.2813262
external PRESSURE = -2.1252141 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
-----------------------------------------------------------------------------------------------
-.229E+02 -.136E+02 0.174E+02 0.230E+02 0.123E+02 -.189E+02 -.220E-01 0.130E+01 0.142E+01 0.343E-03 0.234E-01 -.279E-02
-.252E+02 -.229E+03 0.722E+02 0.190E+02 0.224E+03 -.624E+02 0.622E+01 0.492E+01 -.985E+01 0.401E-02 0.357E-02 -.393E-02
-.416E+02 0.697E+02 -.238E+03 0.349E+02 -.862E+02 0.234E+03 0.674E+01 0.164E+02 0.371E+01 0.132E-02 0.530E-02 -.581E-02
-.242E+03 0.135E+03 0.765E+02 0.256E+03 -.122E+03 -.677E+02 -.141E+02 -.128E+02 -.882E+01 0.833E-02 -.161E-02 -.705E-02
0.915E+02 -.265E+01 -.317E+02 -.671E+02 0.232E+01 0.202E+02 -.243E+02 0.317E+00 0.116E+02 -.619E-03 0.481E-02 0.679E-02
-.198E+03 -.209E+03 0.170E+02 0.201E+03 0.211E+03 -.169E+02 -.283E+01 -.189E+01 -.144E+00 -.229E-02 0.430E-03 -.373E-02
0.965E+02 -.174E+03 0.212E+03 -.988E+02 0.175E+03 -.215E+03 0.237E+01 -.105E+01 0.289E+01 0.573E-02 0.789E-03 -.101E-02
-.239E+03 0.715E+01 -.171E+03 0.243E+03 -.711E+01 0.172E+03 -.321E+01 -.583E-01 -.894E+00 -.755E-03 -.110E-02 -.164E-02
0.666E+02 -.101E+03 -.252E+03 -.688E+02 0.103E+03 0.254E+03 0.220E+01 -.182E+01 -.221E+01 -.107E-02 0.883E-03 -.644E-02
-.973E+02 0.924E+02 0.262E+03 0.971E+02 -.931E+02 -.265E+03 0.209E+00 0.630E+00 0.331E+01 0.607E-02 -.226E-02 -.700E-02
-.663E+02 0.281E+03 -.445E+02 0.657E+02 -.285E+03 0.458E+02 0.552E+00 0.308E+01 -.124E+01 0.536E-02 -.632E-02 -.229E-02
0.188E+03 -.156E+03 -.724E+01 -.189E+03 0.159E+03 0.653E+01 0.149E+01 -.230E+01 0.712E+00 -.492E-02 0.222E-02 0.383E-02
0.137E+03 0.156E+03 -.137E+03 -.137E+03 -.159E+03 0.139E+03 0.581E+00 0.255E+01 -.125E+01 -.619E-02 0.101E-02 0.372E-02
-.159E+02 -.953E+02 -.238E+01 0.150E+02 0.101E+03 0.273E+01 0.913E+00 -.532E+01 -.333E+00 -.713E-04 -.917E-03 -.566E-03
-.667E+02 -.305E+02 -.475E+02 0.693E+02 0.290E+02 0.522E+02 -.254E+01 0.146E+01 -.473E+01 -.517E-03 0.696E-03 -.131E-02
-.741E+02 -.250E+02 0.554E+02 0.776E+02 0.243E+02 -.594E+02 -.350E+01 0.715E+00 0.395E+01 -.104E-02 0.237E-03 0.216E-03
0.289E+02 -.899E+02 0.223E+02 -.302E+02 0.951E+02 -.218E+02 0.125E+01 -.521E+01 -.555E+00 0.896E-03 -.437E-03 -.147E-03
0.724E+02 -.888E+01 0.497E+02 -.772E+02 0.593E+01 -.501E+02 0.486E+01 0.295E+01 0.352E+00 0.785E-03 0.299E-03 -.510E-03
-.186E+02 -.219E+02 0.918E+02 0.211E+02 0.214E+02 -.965E+02 -.248E+01 0.507E+00 0.467E+01 0.196E-03 0.536E-04 0.709E-03
0.861E+02 0.914E+01 -.153E+02 -.905E+02 -.806E+01 0.197E+02 0.448E+01 -.104E+01 -.436E+01 0.980E-03 0.233E-03 -.891E-03
0.233E+02 0.133E+02 0.190E+02 -.233E+02 -.133E+02 -.189E+02 -.295E-01 0.125E-01 0.329E-01 0.171E-03 -.466E-03 -.138E-02
-.847E+02 0.308E+02 0.386E+01 0.878E+02 -.334E+02 -.777E+01 -.309E+01 0.259E+01 0.391E+01 0.960E-04 0.119E-03 0.555E-04
-.626E+02 -.622E+02 -.389E+02 0.646E+02 0.671E+02 0.396E+02 -.194E+01 -.490E+01 -.616E+00 0.209E-03 0.246E-03 -.248E-03
-.439E+02 0.350E+02 -.821E+02 0.448E+02 -.376E+02 0.868E+02 -.883E+00 0.259E+01 -.466E+01 0.430E-03 -.197E-03 -.343E-04
-.431E+00 0.135E+02 -.973E+02 0.112E+01 -.156E+02 0.102E+03 -.698E+00 0.206E+01 -.494E+01 0.343E-04 -.299E-03 0.687E-03
0.603E+02 -.154E+02 -.428E+02 -.657E+02 0.150E+02 0.415E+02 0.545E+01 0.417E+00 0.126E+01 0.330E-03 0.528E-03 -.487E-03
-.677E+01 -.841E+02 -.474E+02 0.797E+01 0.893E+02 0.476E+02 -.120E+01 -.517E+01 -.309E+00 -.699E-04 0.742E-03 -.828E-03
-.336E+02 -.367E+02 0.760E+02 0.343E+02 0.417E+02 -.782E+02 -.718E+00 -.500E+01 0.228E+01 0.456E-03 0.253E-03 -.839E-03
-.654E+02 0.498E+02 0.552E+02 0.696E+02 -.529E+02 -.568E+02 -.417E+01 0.309E+01 0.165E+01 -.959E-04 0.215E-03 -.437E-03
0.389E+02 0.483E+02 0.724E+02 -.434E+02 -.504E+02 -.745E+02 0.451E+01 0.210E+01 0.208E+01 0.229E-03 -.335E-03 -.121E-02
0.435E+02 0.827E+02 0.158E+02 -.480E+02 -.853E+02 -.174E+02 0.448E+01 0.254E+01 0.155E+01 0.187E-03 -.111E-02 -.795E-03
-.163E+02 0.549E+02 -.703E+02 0.162E+02 -.544E+02 0.759E+02 0.163E+00 -.447E+00 -.558E+01 0.850E-03 -.756E-03 0.560E-03
-.622E+02 0.763E+02 0.911E+01 0.664E+02 -.796E+02 -.104E+02 -.420E+01 0.321E+01 0.123E+01 0.551E-03 -.470E-03 -.493E-03
0.152E+02 -.718E+02 0.313E+02 -.130E+02 0.758E+02 -.345E+02 -.223E+01 -.403E+01 0.323E+01 -.101E-03 0.106E-02 -.189E-03
0.812E+02 -.278E+01 0.266E+02 -.857E+02 0.127E+01 -.289E+02 0.447E+01 0.150E+01 0.225E+01 -.488E-03 0.682E-03 0.726E-03
0.441E+02 -.485E+02 -.600E+02 -.455E+02 0.506E+02 0.647E+02 0.136E+01 -.211E+01 -.462E+01 -.583E-03 0.177E-03 0.299E-03
0.329E+02 0.296E+01 -.824E+02 -.338E+02 -.149E+01 0.874E+02 0.820E+00 -.148E+01 -.496E+01 -.817E-03 0.225E-03 0.586E-03
-.873E+01 0.763E+02 -.260E+02 0.124E+02 -.806E+02 0.260E+02 -.369E+01 0.426E+01 -.208E-01 -.232E-03 -.748E-03 0.578E-03
0.753E+02 0.456E+02 0.153E+01 -.800E+02 -.475E+02 -.327E+01 0.461E+01 0.187E+01 0.171E+01 -.592E-03 0.161E-03 0.941E-03
0.330E+03 0.179E+03 0.282E+03 -.331E+03 -.192E+03 -.313E+03 0.536E+00 0.135E+02 0.316E+02 -.153E-02 0.805E-03 0.966E-02
-----------------------------------------------------------------------------------------------
0.176E+02 -.201E+02 -.252E+02 0.227E-12 0.142E-12 -.284E-12 -.176E+02 0.200E+02 0.253E+02 0.156E-01 0.321E-01 -.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13828 7.24755 7.14083 0.018773 -0.006045 -0.029090
8.45464 9.11413 6.33436 0.012272 0.006502 -0.019714
8.57584 7.19914 9.15296 0.010234 0.008834 -0.011104
9.46561 5.82524 6.40748 0.021507 -0.003368 -0.009161
4.85363 7.25231 8.43371 -0.022132 -0.003003 0.028768
9.69068 9.83710 6.53568 0.008004 0.005444 -0.007927
7.65699 9.57465 5.21697 0.013789 -0.000287 -0.011506
9.99571 7.23075 9.48298 0.006588 -0.019304 0.002131
7.77043 7.93871 10.11083 -0.003019 -0.011471 0.007771
9.48480 5.74283 4.95275 0.020245 -0.017341 -0.004832
9.29521 4.51777 7.03167 0.019536 -0.011846 -0.018007
3.95262 8.34433 8.29983 -0.031376 -0.000312 0.001366
4.37890 6.18327 9.24600 -0.019812 0.016784 0.003112
9.49657 10.92565 6.59970 0.002437 -0.001571 0.013883
10.18116 9.52963 7.47103 0.005988 -0.007608 -0.008394
10.41592 9.68600 5.70749 0.005015 0.017984 0.000436
7.41058 10.64796 5.33649 -0.009682 -0.003478 -0.003231
6.71962 9.00377 5.15712 0.005377 -0.009913 -0.014801
8.18554 9.46875 4.24562 0.002050 0.014394 -0.006172
5.72571 6.84228 7.09461 0.024326 0.037508 0.063702
2.85013 5.74956 5.62811 -0.036525 0.022102 0.048544
10.58891 6.72423 8.70655 0.002746 -0.003890 0.013024
10.39317 8.26112 9.60557 0.009408 0.005942 0.004079
10.16977 6.70382 10.44117 -0.008885 -0.000828 -0.000803
7.92384 7.51384 11.12230 -0.008460 0.004605 -0.031315
6.70202 7.85631 9.85762 0.001547 0.004090 -0.020489
8.02902 9.01744 10.17018 0.001450 0.013454 -0.011239
9.62058 6.74366 4.51483 0.018197 -0.004253 -0.006381
10.33014 5.11020 4.62600 0.021456 -0.004881 -0.005806
8.55727 5.30519 4.52797 0.024190 -0.010195 -0.006103
8.37127 3.99509 6.70671 0.016334 -0.011235 -0.019825
9.26275 4.61899 8.12670 0.010244 -0.015617 -0.008778
10.15104 3.86741 6.77251 0.016460 -0.006972 -0.009633
4.39161 9.13276 7.67182 -0.021084 0.010316 0.013754
2.99410 8.01889 7.82912 -0.008781 -0.007395 -0.009294
3.66715 8.78097 9.28268 -0.042349 -0.008996 0.007769
4.20150 6.50832 10.29614 -0.052470 -0.008436 -0.004137
5.10114 5.35469 9.25288 -0.016098 -0.000891 0.018175
3.39772 5.79662 8.88537 -0.011975 -0.006631 -0.018873
6.42409 6.66079 6.37275 -0.005525 0.017809 0.070103
-----------------------------------------------------------------------------------
total drift: -0.014737 -0.007854 0.000063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5940554368 eV
energy without entropy= -204.4839605118 energy(sigma->0) = -204.55735713
d Force = 0.8783765E-02[ 0.862E-02, 0.895E-02] d Energy = 0.8838959E-02-0.552E-04
d Force = 0.6483072E+01[ 0.653E+01, 0.644E+01] d Ewald = 0.6483069E+01 0.327E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.182E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.7284
eigenvalue spectrum of G is 13.7839 13.7839 7.8740 6.2389 6.2389 0.8985 0.8985 1.2858 1.2858 0.0876
0.3235 0.3235 0.9614 0.9614 0.9812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1662277E-02 (-0.1689990E-01)
number of electron 97.9999980 magnetization
augmentation part 10.3312193 magnetization
free energy = -0.204592386616E+03 energy without entropy= -0.204482081012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1165754E-02 (-0.1385026E-02)
number of electron 97.9999980 magnetization
augmentation part 10.3386736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0837
0.0837
free energy = -0.204593552370E+03 energy without entropy= -0.204483379608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1561056E-02 (-0.1326861E-02)
number of electron 97.9999980 magnetization
augmentation part 10.3298101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3858
0.7077 0.0639
free energy = -0.204591991315E+03 energy without entropy= -0.204481443357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7207417E-03 (-0.1168667E-03)
number of electron 97.9999980 magnetization
augmentation part 10.3330457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4322
1.0944 0.0633 0.1389
free energy = -0.204592712056E+03 energy without entropy= -0.204485087115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1547884E-03 (-0.5056372E-04)
number of electron 97.9999980 magnetization
augmentation part 10.3308813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
1.4335 0.3394 0.0631 0.1054
free energy = -0.204592557268E+03 energy without entropy= -0.204480057120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1603315E-05 (-0.4081286E-04)
number of electron 97.9999980 magnetization
augmentation part 10.3313837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.0711 0.9455 0.2514 0.0630 0.1043
free energy = -0.204592558871E+03 energy without entropy= -0.204482603093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3573423E-04 (-0.5644572E-05)
number of electron 97.9999980 magnetization
augmentation part 10.3314291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
2.1810 0.9594 0.3986 0.2522 0.0630 0.1042
free energy = -0.204592594605E+03 energy without entropy= -0.204482107265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1976016E-05 (-0.4616523E-05)
number of electron 97.9999980 magnetization
augmentation part 10.3314291 magnetization
free energy = -0.204592592629E+03 energy without entropy= -0.204482185574E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8376 2 -72.8853 3 -72.7581 4 -72.7445 5 -72.9870
6 -58.8256 7 -58.6217 8 -58.6945 9 -58.5818 10 -58.6090
11 -58.5897 12 -58.8047 13 -58.7892 14 -41.4857 15 -41.7192
16 -41.3958 17 -41.3367 18 -41.3466 19 -41.2648 20 -41.9869
21 -39.6155 22 -41.5354 23 -41.2991 24 -41.3720 25 -41.3175
26 -41.3615 27 -41.1910 28 -41.4994 29 -41.3595 30 -41.1659
31 -41.1848 32 -41.4348 33 -41.3669 34 -41.5140 35 -41.6710
36 -41.7543 37 -41.7562 38 -41.4870 39 -41.6506 40 -78.8935
E-fermi : -4.4359 XC(G=0): -1.3678 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6990 2.00000
2 -25.4821 2.00000
3 -25.4386 2.00000
4 -25.3043 2.00000
5 -25.2063 2.00000
6 -22.5080 2.00000
7 -21.9892 2.00000
8 -21.7426 2.00000
9 -21.6365 2.00000
10 -21.4964 2.00000
11 -17.2198 2.00000
12 -17.1301 2.00000
13 -17.0107 2.00000
14 -16.9310 2.00000
15 -14.9009 2.00000
16 -14.4237 2.00000
17 -14.3760 2.00000
18 -14.3573 2.00000
19 -12.3482 2.00000
20 -11.2363 2.00000
21 -11.1311 2.00000
22 -10.9346 2.00000
23 -10.7612 2.00000
24 -10.7209 2.00000
25 -10.6458 2.00000
26 -10.5796 2.00000
27 -10.4932 2.00000
28 -10.4211 2.00000
29 -10.3956 2.00000
30 -10.2560 2.00000
31 -9.7863 2.00000
32 -9.1232 2.00000
33 -9.0473 2.00000
34 -9.0054 2.00000
35 -8.9740 2.00000
36 -8.8713 2.00000
37 -8.6304 2.00000
38 -8.5678 2.00000
39 -8.4672 2.00000
40 -8.3757 2.00000
41 -7.5161 2.00000
42 -7.2649 2.00000
43 -7.0855 2.00000
44 -5.9499 2.00000
45 -5.6910 2.00000
46 -4.8522 2.01218
47 -4.5973 1.98371
48 -4.5407 1.76626
49 -4.4761 1.33267
50 -4.4247 0.90518
51 -1.2702 -0.00000
52 -0.4131 -0.00000
53 0.0042 -0.00000
54 0.1100 -0.00000
55 0.1485 -0.00000
56 0.2973 -0.00000
57 0.3588 -0.00000
58 0.5880 -0.00000
59 0.6924 -0.00000
60 0.7270 -0.00000
61 0.8291 -0.00000
62 0.9458 0.00000
63 0.9607 0.00000
64 0.9795 0.00000
65 1.0409 0.00000
66 1.0831 0.00000
67 1.2153 0.00000
68 1.2643 0.00000
69 1.3365 0.00000
70 1.3852 0.00000
71 1.4576 0.00000
72 1.4663 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
-24.931 0.026 -0.001 0.012 -0.001 7.511 -0.013 0.001
0.026 -24.916 0.001 0.008 -0.002 -0.013 7.504 -0.001
-0.001 0.001 -24.922 0.025 0.013 0.001 -0.001 7.508
0.012 0.008 0.025 -24.945 0.039 -0.005 -0.004 -0.012
-0.001 -0.002 0.013 0.039 -24.929 0.001 0.001 -0.006
7.511 -0.013 0.001 -0.005 0.001 2.443 0.006 -0.001
-0.013 7.504 -0.001 -0.004 0.001 0.006 2.446 0.001
0.001 -0.001 7.508 -0.012 -0.006 -0.001 0.001 2.445
-0.005 -0.004 -0.012 7.518 -0.018 0.002 0.001 0.004
0.001 0.001 -0.006 -0.018 7.510 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.002 0.002 0.002 -0.000
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.005 0.000 0.000 -0.000 -0.001 -0.005
0.002 0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.001 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3212.86388 1653.30715 2199.86020 -253.57332 -207.19887 -349.82887
Hartree 4557.55191 3084.59350 3554.45584 -190.69856 -131.60284 -338.76972
E(xc) -385.97290 -386.22318 -385.83375 -0.19045 -0.21375 -0.07866
Local -8841.98316 -5825.90969 -6825.06243 439.85033 334.58428 686.24170
n-local -115.27676 -115.74871 -113.43585 0.04077 -0.59092 4.91702
augment 192.94181 194.40922 193.09723 -0.00944 -0.23133 -0.17951
Kinetic 1364.17910 1378.63099 1359.84319 4.28589 5.11652 -2.87886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5882500 -4.8328474 -4.9677046 -0.2947731 -0.1368959 -0.5769101
in kB -1.7034112 -2.2942455 -2.3582648 -0.1399344 -0.0649871 -0.2738703
external PRESSURE = -2.1186405 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
-----------------------------------------------------------------------------------------------
-.228E+02 -.145E+02 0.169E+02 0.228E+02 0.132E+02 -.183E+02 -.197E-01 0.133E+01 0.144E+01 -.822E-02 0.416E-01 -.382E-01
-.253E+02 -.229E+03 0.719E+02 0.191E+02 0.224E+03 -.621E+02 0.621E+01 0.491E+01 -.986E+01 -.449E-02 0.752E-02 -.321E-03
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0.918E+02 -.243E+01 -.312E+02 -.675E+02 0.209E+01 0.196E+02 -.243E+02 0.348E+00 0.117E+02 -.214E-02 -.157E-02 -.783E-02
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0.863E+02 0.916E+01 -.152E+02 -.908E+02 -.807E+01 0.196E+02 0.450E+01 -.105E+01 -.436E+01 -.686E-03 0.935E-03 0.183E-04
0.233E+02 0.133E+02 0.189E+02 -.233E+02 -.133E+02 -.189E+02 -.293E-01 0.124E-01 0.326E-01 0.353E-03 0.225E-03 -.254E-03
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-.335E+02 -.367E+02 0.760E+02 0.342E+02 0.417E+02 -.783E+02 -.709E+00 -.501E+01 0.228E+01 -.675E-03 0.209E-02 -.474E-03
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0.389E+02 0.483E+02 0.724E+02 -.434E+02 -.505E+02 -.744E+02 0.451E+01 0.211E+01 0.207E+01 -.842E-03 0.671E-03 -.879E-03
0.435E+02 0.827E+02 0.159E+02 -.480E+02 -.853E+02 -.174E+02 0.448E+01 0.254E+01 0.155E+01 -.782E-03 -.504E-03 -.242E-03
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-.622E+02 0.764E+02 0.909E+01 0.664E+02 -.796E+02 -.103E+02 -.420E+01 0.322E+01 0.123E+01 0.468E-03 -.109E-02 -.228E-03
0.151E+02 -.718E+02 0.312E+02 -.129E+02 0.758E+02 -.344E+02 -.224E+01 -.402E+01 0.322E+01 0.185E-03 0.108E-03 -.593E-03
0.812E+02 -.289E+01 0.267E+02 -.857E+02 0.138E+01 -.289E+02 0.448E+01 0.149E+01 0.226E+01 0.312E-03 0.145E-03 -.384E-03
0.441E+02 -.485E+02 -.600E+02 -.455E+02 0.506E+02 0.647E+02 0.136E+01 -.211E+01 -.462E+01 -.679E-04 0.434E-03 -.301E-03
0.329E+02 0.295E+01 -.824E+02 -.338E+02 -.148E+01 0.874E+02 0.819E+00 -.148E+01 -.496E+01 -.983E-04 -.674E-04 0.120E-03
-.876E+01 0.763E+02 -.260E+02 0.124E+02 -.806E+02 0.261E+02 -.370E+01 0.426E+01 -.192E-01 -.506E-03 0.175E-03 -.216E-03
0.753E+02 0.457E+02 0.145E+01 -.799E+02 -.476E+02 -.317E+01 0.460E+01 0.188E+01 0.171E+01 0.628E-04 0.122E-03 -.384E-03
0.330E+03 0.179E+03 0.282E+03 -.331E+03 -.192E+03 -.313E+03 0.455E+00 0.136E+02 0.316E+02 0.595E-02 0.479E-02 -.739E-02
-----------------------------------------------------------------------------------------------
0.177E+02 -.202E+02 -.253E+02 0.000E+00 -.114E-12 0.000E+00 -.177E+02 0.202E+02 0.253E+02 -.269E-01 0.706E-01 -.609E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.13777 7.24753 7.14062 0.035613 0.015819 -0.006604
8.45472 9.11500 6.33482 0.018942 -0.003584 -0.008004
8.57504 7.19947 9.15368 0.007844 0.002694 -0.024160
9.46552 5.82595 6.40892 0.031867 -0.007761 -0.021261
4.85292 7.25068 8.43165 -0.019744 0.011528 0.024520
9.69123 9.83760 6.53588 -0.002218 0.010827 -0.019960
7.65691 9.57487 5.21777 0.004640 -0.005208 -0.026172
9.99541 7.23041 9.48191 -0.010059 0.023339 0.025867
7.77058 7.93839 10.11297 0.011695 0.025199 -0.032024
9.48334 5.74327 4.95397 0.017849 -0.017808 -0.003211
9.29431 4.51824 7.03197 0.015051 -0.019474 -0.003733
3.95322 8.34426 8.29905 -0.006653 0.007994 -0.009673
4.38031 6.18264 9.24561 -0.032850 0.002455 0.007002
9.49739 10.92634 6.59920 0.002908 -0.004490 0.014029
10.18161 9.53065 7.47098 0.010006 -0.011986 0.001741
10.41620 9.68592 5.70758 0.005234 0.017532 0.000430
7.41067 10.64827 5.33606 -0.009272 -0.000187 -0.001832
6.71911 9.00406 5.15866 0.012209 -0.005578 -0.014203
8.18471 9.46770 4.24594 0.000753 0.015828 -0.002194
5.72612 6.84061 7.09110 0.018027 0.038355 0.071302
2.84894 5.74865 5.62669 -0.036088 0.021865 0.048160
10.58730 6.72455 8.70540 0.017199 -0.017705 -0.006269
10.39267 8.26177 9.60434 0.005281 -0.016018 0.001886
10.16997 6.70410 10.44017 -0.005755 -0.003925 0.001266
7.92514 7.51335 11.12282 -0.005904 -0.008768 0.001887
6.70222 7.85723 9.86044 -0.005180 0.001178 -0.021651
8.03031 9.01766 10.17211 -0.005375 -0.006594 -0.009214
9.61744 6.74414 4.51577 0.019560 -0.003461 -0.008046
10.32881 5.11139 4.62622 0.021551 -0.004468 -0.004986
8.55555 5.30457 4.53072 0.026174 -0.009085 -0.007106
8.37035 3.99613 6.70573 0.018928 -0.010697 -0.018628
9.26069 4.61854 8.12736 0.011260 -0.016499 -0.017284
10.15009 3.86751 6.77337 0.015227 -0.004614 -0.009835
4.39455 9.13234 7.67136 -0.030239 0.002373 0.022199
2.99512 8.02125 7.82706 -0.020265 -0.013029 -0.012635
3.66801 8.78109 9.28157 -0.042902 -0.009659 0.015084
4.20310 6.50770 10.29582 -0.051897 -0.005467 -0.005285
5.10333 5.35468 9.25224 -0.016376 -0.001486 0.019515
3.39910 5.79385 8.88630 -0.005929 -0.001681 -0.016402
6.42592 6.65935 6.37129 -0.021115 0.012248 0.055482
-----------------------------------------------------------------------------------
total drift: -0.012638 -0.005257 -0.001460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5925926293 eV
energy without entropy= -204.4821855737 energy(sigma->0) = -204.55579028
d Force =-0.1461499E-02[-0.162E-02,-0.131E-02] d Energy =-0.1462807E-02 0.131E-05
d Force =-0.1071170E+01[-0.107E+01,-0.107E+01] d Ewald =-0.1071171E+01 0.896E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.202E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.1318
eigenvalue spectrum of G is 11.8898 11.8898 6.9371 4.4156 4.4156 0.8859 0.8859 1.0856 1.0856 0.9078
0.9078 0.5135 0.5135 0.2237 0.4199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3994061E-02 (-0.1708633E+00)
number of electron 97.9999974 magnetization
augmentation part 10.3326582 magnetization
free energy = -0.204596588666E+03 energy without entropy= -0.204485147416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1398080E-01 (-0.1177272E-01)
number of electron 97.9999974 magnetization
augmentation part 10.3128852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0958
0.0958
free energy = -0.204610569463E+03 energy without entropy= -0.204524224644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1570354E-01 (-0.1277353E-01)
number of electron 97.9999974 magnetization
augmentation part 10.3396423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2451
0.4242 0.0661
free energy = -0.204594865921E+03 energy without entropy= -0.204489797851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5706810E-02 (-0.1588614E-02)
number of electron 97.9999974 magnetization
augmentation part 10.3246452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3886
1.0014 0.0640 0.1006
free energy = -0.204600572731E+03 energy without entropy= -0.204480542559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2092224E-02 (-0.4264874E-03)
number of electron 97.9999974 magnetization
augmentation part 10.3329436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
1.3918 0.8057 0.0633 0.1003
free energy = -0.204598480507E+03 energy without entropy= -0.204488677908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8749152E-03 (-0.1792392E-03)
number of electron 97.9999974 magnetization
augmentation part 10.3323502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.0804 0.9426 0.0633 0.1002 0.2655
free energy = -0.204599355422E+03 energy without entropy= -0.204490525101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2107539E-03 (-0.9517820E-04)
number of electron 97.9999974 magnetization
augmentation part 10.3318871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7589
2.3136 0.9080 0.9080 0.0633 0.1002 0.2600
free energy = -0.204599144668E+03 energy without entropy= -0.204489688661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1026662E-03 (-0.1660345E-04)
number of electron 97.9999974 magnetization
augmentation part 10.3317378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.3215 0.9343 0.9343 0.0633 0.1002 0.2600 0.3183
free energy = -0.204599247334E+03 energy without entropy= -0.204489884145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.5731511E-05 (-0.6767502E-05)
number of electron 97.9999974 magnetization
augmentation part 10.3317378 magnetization
free energy = -0.204599241603E+03 energy without entropy= -0.204489606911E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8366 2 -72.8873 3 -72.7553 4 -72.7458 5 -72.9890
6 -58.8261 7 -58.6222 8 -58.6944 9 -58.5808 10 -58.6098
11 -58.5901 12 -58.8072 13 -58.7907 14 -41.4872 15 -41.7125
16 -41.3940 17 -41.3384 18 -41.3477 19 -41.2638 20 -41.9792
21 -39.6149 22 -41.5286 23 -41.3046 24 -41.3710 25 -41.3159
26 -41.3532 27 -41.1950 28 -41.4994 29 -41.3568 30 -41.1722
31 -41.1880 32 -41.4332 33 -41.3658 34 -41.5185 35 -41.6679
36 -41.7542 37 -41.7557 38 -41.4887 39 -41.6497 40 -78.8918
E-fermi : -4.4358 XC(G=0): -1.3717 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6985 2.00000
2 -25.4807 2.00000
3 -25.4397 2.00000
4 -25.3024 2.00000
5 -25.2059 2.00000
6 -22.5067 2.00000
7 -21.9922 2.00000
8 -21.7411 2.00000
9 -21.6365 2.00000
10 -21.4980 2.00000
11 -17.2219 2.00000
12 -17.1303 2.00000
13 -17.0096 2.00000
14 -16.9309 2.00000
15 -14.9018 2.00000
16 -14.4237 2.00000
17 -14.3759 2.00000
18 -14.3579 2.00000
19 -12.3477 2.00000
20 -11.2383 2.00000
21 -11.1298 2.00000
22 -10.9348 2.00000
23 -10.7626 2.00000
24 -10.7234 2.00000
25 -10.6473 2.00000
26 -10.5799 2.00000
27 -10.4935 2.00000
28 -10.4223 2.00000
29 -10.3972 2.00000
30 -10.2572 2.00000
31 -9.7874 2.00000
32 -9.1219 2.00000
33 -9.0474 2.00000
34 -9.0049 2.00000
35 -8.9744 2.00000
36 -8.8714 2.00000
37 -8.6329 2.00000
38 -8.5669 2.00000
39 -8.4647 2.00000
40 -8.3743 2.00000
41 -7.5177 2.00000
42 -7.2661 2.00000
43 -7.0824 2.00000
44 -5.9491 2.00000
45 -5.6920 2.00000
46 -4.8534 2.01190
47 -4.5963 1.98143
48 -4.5413 1.77002
49 -4.4780 1.34851
50 -4.4225 0.88815
51 -1.2638 -0.00000
52 -0.4140 -0.00000
53 0.0042 -0.00000
54 0.1092 -0.00000
55 0.1474 -0.00000
56 0.2957 -0.00000
57 0.3571 -0.00000
58 0.5878 -0.00000
59 0.6892 -0.00000
60 0.7223 -0.00000
61 0.8305 -0.00000
62 0.9424 0.00000
63 0.9589 0.00000
64 0.9764 0.00000
65 1.0369 0.00000
66 1.0819 0.00000
67 1.2129 0.00000
68 1.2571 0.00000
69 1.3363 0.00000
70 1.3865 0.00000
71 1.4552 0.00000
72 1.4635 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3215.57592 1651.31167 2193.53259 -255.20155 -208.31368 -353.00278
Hartree 4559.86040 3082.27825 3548.92240 -192.04615 -132.47862 -341.62967
E(xc) -385.96931 -386.22247 -385.83767 -0.19133 -0.21484 -0.07918
Local -8847.07919 -5821.48070 -6813.25279 442.79415 336.61204 692.29603
n-local -115.25060 -115.74010 -113.46921 0.03355 -0.61436 4.88644
augment 192.94809 194.40978 193.10168 -0.00630 -0.23153 -0.17538
Kinetic 1364.24348 1378.51274 1359.89139 4.36206 5.11145 -2.84844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5633453 -4.8229575 -5.0037358 -0.2555794 -0.1295398 -0.5529828
in kB -1.6915885 -2.2895506 -2.3753695 -0.1213284 -0.0614950 -0.2625116
external PRESSURE = -2.1188362 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
-----------------------------------------------------------------------------------------------
-.239E+02 -.134E+02 0.190E+02 0.239E+02 0.121E+02 -.205E+02 0.372E-01 0.132E+01 0.139E+01 -.126E-02 0.140E-01 0.246E-01
-.254E+02 -.229E+03 0.726E+02 0.192E+02 0.224E+03 -.628E+02 0.618E+01 0.495E+01 -.982E+01 0.471E-02 0.330E-03 -.264E-02
-.416E+02 0.691E+02 -.237E+03 0.349E+02 -.854E+02 0.234E+03 0.673E+01 0.163E+02 0.379E+01 0.300E-02 0.425E-02 -.249E-02
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0.909E+02 -.303E+01 -.322E+02 -.665E+02 0.275E+01 0.207E+02 -.244E+02 0.281E+00 0.115E+02 -.537E-04 0.485E-02 0.794E-02
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0.291E+02 -.899E+02 0.223E+02 -.303E+02 0.951E+02 -.217E+02 0.126E+01 -.521E+01 -.559E+00 0.217E-03 0.322E-03 -.726E-03
0.723E+02 -.873E+01 0.497E+02 -.772E+02 0.577E+01 -.501E+02 0.485E+01 0.295E+01 0.352E+00 -.118E-03 0.165E-03 -.106E-02
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0.858E+02 0.869E+01 -.156E+02 -.903E+02 -.759E+01 0.200E+02 0.447E+01 -.107E+01 -.437E+01 0.134E-02 0.416E-04 -.809E-03
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.189E+02 -.296E-01 0.128E-01 0.332E-01 0.273E-03 -.437E-03 -.113E-02
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-.437E+02 0.350E+02 -.822E+02 0.446E+02 -.376E+02 0.868E+02 -.868E+00 0.259E+01 -.467E+01 -.502E-03 0.606E-03 -.717E-03
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0.602E+02 -.154E+02 -.427E+02 -.657E+02 0.150E+02 0.414E+02 0.544E+01 0.417E+00 0.127E+01 0.142E-02 0.251E-03 -.320E-03
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-.335E+02 -.367E+02 0.760E+02 0.343E+02 0.417E+02 -.782E+02 -.718E+00 -.500E+01 0.228E+01 0.613E-03 -.264E-03 -.878E-03
-.654E+02 0.497E+02 0.552E+02 0.696E+02 -.528E+02 -.568E+02 -.417E+01 0.309E+01 0.165E+01 -.200E-03 0.124E-03 -.252E-03
0.390E+02 0.483E+02 0.723E+02 -.435E+02 -.504E+02 -.744E+02 0.451E+01 0.211E+01 0.208E+01 0.303E-03 -.577E-03 -.110E-02
0.436E+02 0.827E+02 0.159E+02 -.480E+02 -.852E+02 -.175E+02 0.448E+01 0.254E+01 0.155E+01 0.245E-03 -.108E-02 -.551E-03
-.162E+02 0.549E+02 -.703E+02 0.161E+02 -.544E+02 0.759E+02 0.167E+00 -.439E+00 -.557E+01 0.573E-03 -.341E-03 0.108E-02
-.622E+02 0.763E+02 0.908E+01 0.664E+02 -.795E+02 -.103E+02 -.420E+01 0.321E+01 0.123E+01 0.205E-03 -.296E-03 -.356E-03
0.150E+02 -.717E+02 0.312E+02 -.128E+02 0.758E+02 -.344E+02 -.224E+01 -.402E+01 0.322E+01 -.245E-03 0.102E-02 -.862E-04
0.810E+02 -.275E+01 0.268E+02 -.855E+02 0.123E+01 -.291E+02 0.446E+01 0.150E+01 0.227E+01 -.559E-03 0.590E-03 0.754E-03
0.442E+02 -.485E+02 -.599E+02 -.456E+02 0.506E+02 0.645E+02 0.137E+01 -.211E+01 -.461E+01 -.581E-03 0.147E-03 0.390E-03
0.331E+02 0.308E+01 -.823E+02 -.339E+02 -.163E+01 0.873E+02 0.842E+00 -.146E+01 -.496E+01 -.653E-03 0.821E-04 0.663E-03
-.887E+01 0.762E+02 -.260E+02 0.126E+02 -.805E+02 0.261E+02 -.370E+01 0.425E+01 -.255E-01 0.640E-04 -.916E-03 0.702E-03
0.752E+02 0.457E+02 0.175E+01 -.798E+02 -.476E+02 -.350E+01 0.459E+01 0.188E+01 0.173E+01 -.552E-03 0.516E-04 0.997E-03
0.331E+03 0.179E+03 0.280E+03 -.331E+03 -.192E+03 -.311E+03 0.700E+00 0.137E+02 0.315E+02 -.430E-02 0.483E-02 0.137E-01
-----------------------------------------------------------------------------------------------
0.175E+02 -.201E+02 -.252E+02 -.398E-12 0.369E-12 -.114E-12 -.175E+02 0.201E+02 0.252E+02 0.162E-01 0.206E-01 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14149 7.24707 7.13810 0.054347 0.006639 -0.019853
8.45735 9.11428 6.33202 0.006510 -0.001583 -0.015334
8.57763 7.20106 9.15046 0.010958 0.010864 -0.003974
9.46863 5.82431 6.40643 0.019090 -0.000363 -0.018218
4.84911 7.25358 8.43814 -0.010375 0.002633 0.024977
9.69218 9.83862 6.53479 0.017137 -0.003646 0.000639
7.65812 9.57485 5.21590 0.011198 -0.013880 -0.022971
9.99668 7.23034 9.48351 0.002048 -0.011208 0.000285
7.77073 7.93905 10.10847 -0.006014 0.003554 -0.028152
9.48785 5.74136 4.95158 0.032778 -0.010753 -0.005446
9.29754 4.51651 7.02926 0.022319 -0.013006 0.013763
3.94798 8.34482 8.30164 -0.023183 0.005122 -0.000020
4.37488 6.18295 9.24761 -0.031569 0.006890 0.011861
9.49710 10.92661 6.60161 -0.000751 0.003540 0.012711
10.18310 9.52945 7.46976 0.001078 -0.004268 -0.016692
10.41805 9.69008 5.70669 0.003287 0.018794 -0.000424
7.40908 10.64717 5.33628 -0.009483 0.004610 0.000216
6.72171 9.00185 5.15596 0.011195 -0.005097 -0.013673
8.18611 9.47083 4.24380 -0.000468 0.015963 -0.000715
5.72752 6.84687 7.10242 0.013061 0.034461 0.073402
2.84372 5.75323 5.63640 -0.038909 0.022781 0.050289
10.59057 6.72307 8.70829 0.005381 -0.005073 0.010727
10.39502 8.26056 9.60684 0.009078 -0.001258 0.004369
10.16770 6.70329 10.44208 -0.006610 -0.001509 0.001634
7.92351 7.51333 11.11862 -0.006389 -0.003257 -0.005261
6.70248 7.85663 9.85368 0.005346 0.003708 -0.018396
8.02893 9.01818 10.16845 -0.001392 0.004354 -0.008409
9.62353 6.74211 4.51333 0.016944 -0.005155 -0.007142
10.33367 5.10894 4.62513 0.017845 -0.002354 -0.004723
8.56088 5.30310 4.52705 0.016176 -0.013044 -0.010512
8.37416 3.99406 6.70325 0.009523 -0.014802 -0.021769
9.26416 4.61651 8.12499 0.009806 -0.015993 -0.026249
10.15376 3.86642 6.77071 0.016227 -0.006699 -0.010375
4.38928 9.13307 7.67467 -0.026257 0.008707 0.017861
2.99147 8.01898 7.82717 -0.013187 -0.011794 -0.011806
3.65857 8.78213 9.28309 -0.042694 -0.012946 0.007295
4.19265 6.50520 10.29805 -0.051304 -0.006412 -0.011287
5.09896 5.35593 9.25549 -0.015520 0.000681 0.018480
3.39568 5.79363 8.88340 -0.008854 -0.002601 -0.020906
6.42412 6.66168 6.38000 -0.018372 0.013396 0.053802
-----------------------------------------------------------------------------------
total drift: -0.003039 -0.008540 -0.005507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5992416029 eV
energy without entropy= -204.4896069108 energy(sigma->0) = -204.56269671
d Force = 0.6636351E-02[ 0.656E-02, 0.671E-02] d Energy = 0.6648974E-02-0.126E-04
d Force = 0.5611061E+01[ 0.563E+01, 0.559E+01] d Ewald = 0.5611053E+01 0.763E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.190E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.4991
eigenvalue spectrum of G is 13.0499 13.0499 9.5447 4.5216 4.5216 1.4182 0.1412 0.7459 0.7459 0.4407
0.4407 0.9292 0.9292 1.0042 1.0042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7697801E-03 (-0.4138800E-02)
number of electron 97.9999974 magnetization
augmentation part 10.3314207 magnetization
free energy = -0.204598477554E+03 energy without entropy= -0.204489056275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6266485E-03 (-0.7214123E-03)
number of electron 97.9999974 magnetization
augmentation part 10.3370871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0785
0.0785
free energy = -0.204599104203E+03 energy without entropy= -0.204488668117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9774075E-03 (-0.6850379E-03)
number of electron 97.9999974 magnetization
augmentation part 10.3308554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2717
0.4793 0.0640
free energy = -0.204598126795E+03 energy without entropy= -0.204487936417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4394814E-03 (-0.3242371E-04)
number of electron 97.9999974 magnetization
augmentation part 10.3326535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3478
0.8678 0.1121 0.0635
free energy = -0.204598566277E+03 energy without entropy= -0.204490764315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.4365965E-04 (-0.1019453E-04)
number of electron 97.9999974 magnetization
augmentation part 10.3315968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4190
1.1339 0.3742 0.0632 0.1048
free energy = -0.204598522617E+03 energy without entropy= -0.204488570069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1993317E-04 (-0.8877831E-05)
number of electron 97.9999974 magnetization
augmentation part 10.3316943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
2.0111 0.9430 0.2699 0.0632 0.1041
free energy = -0.204598542550E+03 energy without entropy= -0.204488967527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4880251E-05 (-0.1157965E-05)
number of electron 97.9999974 magnetization
augmentation part 10.3316943 magnetization
free energy = -0.204598547430E+03 energy without entropy= -0.204488969547E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8361 2 -72.8868 3 -72.7573 4 -72.7417 5 -72.9884
6 -58.8261 7 -58.6232 8 -58.6943 9 -58.5803 10 -58.6090
11 -58.5886 12 -58.8069 13 -58.7896 14 -41.4852 15 -41.7184
16 -41.3947 17 -41.3357 18 -41.3541 19 -41.2653 20 -41.9858
21 -39.6141 22 -41.5270 23 -41.3025 24 -41.3725 25 -41.3133
26 -41.3544 27 -41.1954 28 -41.4966 29 -41.3569 30 -41.1731
31 -41.1882 32 -41.4358 33 -41.3631 34 -41.5203 35 -41.6675
36 -41.7534 37 -41.7559 38 -41.4895 39 -41.6499 40 -78.8924
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k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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67 1.2154 0.00000
68 1.2643 0.00000
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70 1.3871 0.00000
71 1.4572 0.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3215.37209 1652.15085 2193.62081 -254.55970 -207.97019 -353.03069
Hartree 4559.56658 3082.97064 3549.17618 -191.57707 -132.23632 -341.63977
E(xc) -385.97168 -386.22451 -385.84077 -0.19075 -0.21415 -0.07879
Local -8846.52953 -5823.04855 -6813.60882 441.70536 336.03633 692.35058
n-local -115.25447 -115.73330 -113.48320 0.03891 -0.60929 4.87922
augment 192.94507 194.40614 193.10359 -0.00672 -0.23212 -0.17422
Kinetic 1364.20742 1378.52737 1359.92728 4.34296 5.09114 -2.85569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5566452 -4.8434820 -4.9970535 -0.2470259 -0.1345960 -0.5493658
in kB -1.6884078 -2.2992939 -2.3721973 -0.1172679 -0.0638953 -0.2607945
external PRESSURE = -2.1199663 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
-----------------------------------------------------------------------------------------------
-.236E+02 -.138E+02 0.191E+02 0.237E+02 0.125E+02 -.204E+02 0.187E-01 0.133E+01 0.140E+01 0.799E-02 -.179E-01 -.523E-01
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0.436E+02 0.827E+02 0.159E+02 -.480E+02 -.852E+02 -.175E+02 0.448E+01 0.254E+01 0.155E+01 0.102E-02 0.110E-02 -.911E-03
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-.622E+02 0.763E+02 0.908E+01 0.664E+02 -.795E+02 -.103E+02 -.420E+01 0.321E+01 0.123E+01 -.597E-03 0.145E-02 -.797E-03
0.150E+02 -.718E+02 0.312E+02 -.128E+02 0.758E+02 -.345E+02 -.224E+01 -.403E+01 0.323E+01 -.181E-04 0.207E-03 -.440E-03
0.810E+02 -.275E+01 0.268E+02 -.855E+02 0.124E+01 -.291E+02 0.446E+01 0.150E+01 0.227E+01 -.287E-04 0.191E-03 -.241E-03
0.442E+02 -.485E+02 -.599E+02 -.456E+02 0.506E+02 0.645E+02 0.137E+01 -.211E+01 -.461E+01 -.254E-03 0.226E-03 -.105E-03
0.330E+02 0.308E+01 -.824E+02 -.339E+02 -.162E+01 0.873E+02 0.841E+00 -.146E+01 -.496E+01 -.387E-03 -.101E-03 -.105E-04
-.887E+01 0.763E+02 -.260E+02 0.126E+02 -.805E+02 0.261E+02 -.370E+01 0.426E+01 -.240E-01 -.443E-03 -.168E-03 -.227E-03
0.752E+02 0.457E+02 0.173E+01 -.798E+02 -.476E+02 -.348E+01 0.459E+01 0.188E+01 0.173E+01 0.510E-05 -.684E-04 -.632E-04
0.331E+03 0.179E+03 0.280E+03 -.331E+03 -.193E+03 -.312E+03 0.639E+00 0.137E+02 0.315E+02 0.336E-02 -.504E-04 -.681E-02
-----------------------------------------------------------------------------------------------
0.175E+02 -.202E+02 -.251E+02 -.568E-13 0.284E-13 -.114E-12 -.176E+02 0.202E+02 0.252E+02 0.223E-01 -.532E-02 -.842E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14134 7.24735 7.13789 0.052240 0.004159 -0.008217
8.45761 9.11451 6.33212 0.004666 -0.007514 -0.009276
8.57696 7.20067 9.15085 0.001417 0.007894 -0.016046
9.46893 5.82495 6.40672 0.019335 -0.012387 -0.013915
4.84948 7.25325 8.43787 -0.010572 0.010038 0.022090
9.69254 9.83860 6.53516 0.007229 0.014300 -0.019711
7.65807 9.57469 5.21620 0.026890 0.012313 -0.023029
9.99603 7.23007 9.48289 0.006766 -0.001386 -0.002238
7.77024 7.93898 10.10872 0.001925 0.001754 -0.021014
9.48736 5.74133 4.95190 0.043012 0.000243 -0.005179
9.29705 4.51695 7.02990 0.037916 -0.011043 -0.008361
3.94859 8.34499 8.30146 -0.029540 -0.008006 0.009305
4.37549 6.18278 9.24762 -0.040851 0.013287 0.010282
9.49723 10.92692 6.60126 0.001754 -0.004869 0.013334
10.18319 9.53015 7.46978 0.007976 -0.010671 -0.001614
10.41827 9.69003 5.70690 0.004030 0.018358 0.001168
7.40958 10.64756 5.33647 -0.008685 -0.005627 -0.001904
6.72184 9.00242 5.15659 -0.002361 -0.014390 -0.014482
8.18598 9.47061 4.24406 -0.001737 0.015361 -0.001597
5.72767 6.84524 7.10084 0.009210 0.036703 0.079213
2.84446 5.75303 5.63616 -0.038820 0.022746 0.050074
10.58944 6.72305 8.70707 0.004703 -0.005041 0.012286
10.39433 8.26052 9.60581 0.008698 -0.005159 0.004900
10.16797 6.70315 10.44115 -0.005966 -0.004014 0.005715
7.92342 7.51338 11.11905 -0.008220 -0.001633 -0.008970
6.70198 7.85664 9.85444 0.003502 0.003041 -0.020389
8.02874 9.01800 10.16861 -0.002051 0.005818 -0.009031
9.62297 6.74221 4.51334 0.015873 -0.011895 -0.005802
10.33319 5.10900 4.62529 0.016170 -0.002479 -0.004427
8.56036 5.30313 4.52811 0.010017 -0.016514 -0.013637
8.37370 3.99502 6.70342 0.006797 -0.015956 -0.021935
9.26377 4.61694 8.12515 0.009013 -0.014570 -0.012375
10.15337 3.86649 6.77106 0.007479 -0.000495 -0.007400
4.38975 9.13298 7.67456 -0.022350 0.014145 0.012906
2.99186 8.01912 7.82727 -0.010950 -0.010156 -0.010957
3.65927 8.78229 9.28305 -0.041435 -0.014011 0.004572
4.19362 6.50508 10.29806 -0.051921 -0.005944 -0.010015
5.09931 5.35589 9.25521 -0.010209 -0.006145 0.018659
3.39603 5.79368 8.88370 -0.007754 -0.002596 -0.019680
6.42467 6.66006 6.37940 -0.013196 0.012343 0.046698
-----------------------------------------------------------------------------------
total drift: 0.000443 -0.009275 -0.002247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5985474304 eV
energy without entropy= -204.4889695471 energy(sigma->0) = -204.56202147
d Force =-0.6984763E-03[-0.741E-03,-0.656E-03] d Energy =-0.6941725E-03-0.430E-05
d Force =-0.7235788E+00[-0.723E+00,-0.724E+00] d Ewald =-0.7235788E+00-0.613E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.196E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.0631
eigenvalue spectrum of G is 12.1610 12.1610 5.5405 4.4832 4.4832 1.6150 0.9813 0.9813 0.9275 0.9275
0.4468 0.4468 0.4676 0.0968 0.2269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2161093E-02 (-0.2753051E-01)
number of electron 97.9999972 magnetization
augmentation part 10.3318570 magnetization
free energy = -0.204600703643E+03 energy without entropy= -0.204490511293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1977366E-02 (-0.1810764E-02)
number of electron 97.9999972 magnetization
augmentation part 10.3259442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1025
0.1025
free energy = -0.204602681009E+03 energy without entropy= -0.204501503595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2527968E-02 (-0.2011418E-02)
number of electron 97.9999972 magnetization
augmentation part 10.3351687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2170
0.3661 0.0679
free energy = -0.204600153041E+03 energy without entropy= -0.204492544713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1104271E-02 (-0.3076266E-03)
number of electron 97.9999972 magnetization
augmentation part 10.3288175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3655
0.9288 0.1037 0.0641
free energy = -0.204601257312E+03 energy without entropy= -0.204488170521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2034607E-03 (-0.7248809E-04)
number of electron 97.9999972 magnetization
augmentation part 10.3322715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4199
1.1209 0.3926 0.1031 0.0633
free energy = -0.204601053852E+03 energy without entropy= -0.204491454264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4907140E-04 (-0.2120603E-04)
number of electron 97.9999972 magnetization
augmentation part 10.3319461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.0098 0.9499 0.0633 0.1028 0.2509
free energy = -0.204601102923E+03 energy without entropy= -0.204492008182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2206817E-04 (-0.7830777E-05)
number of electron 97.9999972 magnetization
augmentation part 10.3317440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.2274 0.9679 0.7918 0.2526 0.0633 0.1028
free energy = -0.204601124991E+03 energy without entropy= -0.204491961307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.9360452E-05 (-0.5391849E-05)
number of electron 97.9999972 magnetization
augmentation part 10.3317440 magnetization
free energy = -0.204601134352E+03 energy without entropy= -0.204492037517E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8361 2 -72.8889 3 -72.7578 4 -72.7418 5 -72.9890
6 -58.8272 7 -58.6247 8 -58.6943 9 -58.5796 10 -58.6090
11 -58.5883 12 -58.8071 13 -58.7899 14 -41.4870 15 -41.7169
16 -41.3953 17 -41.3379 18 -41.3533 19 -41.2663 20 -41.9812
21 -39.6142 22 -41.5282 23 -41.3024 24 -41.3716 25 -41.3124
26 -41.3512 27 -41.1950 28 -41.4988 29 -41.3553 30 -41.1721
31 -41.1858 32 -41.4341 33 -41.3643 34 -41.5201 35 -41.6670
36 -41.7546 37 -41.7557 38 -41.4885 39 -41.6501 40 -78.8915
E-fermi : -4.4354 XC(G=0): -1.3671 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6977 2.00000
2 -25.4800 2.00000
3 -25.4397 2.00000
4 -25.3013 2.00000
5 -25.2060 2.00000
6 -22.5062 2.00000
7 -21.9913 2.00000
8 -21.7418 2.00000
9 -21.6369 2.00000
10 -21.4977 2.00000
11 -17.2214 2.00000
12 -17.1332 2.00000
13 -17.0097 2.00000
14 -16.9298 2.00000
15 -14.9015 2.00000
16 -14.4242 2.00000
17 -14.3754 2.00000
18 -14.3570 2.00000
19 -12.3483 2.00000
20 -11.2377 2.00000
21 -11.1311 2.00000
22 -10.9336 2.00000
23 -10.7633 2.00000
24 -10.7221 2.00000
25 -10.6484 2.00000
26 -10.5800 2.00000
27 -10.4942 2.00000
28 -10.4226 2.00000
29 -10.3965 2.00000
30 -10.2558 2.00000
31 -9.7881 2.00000
32 -9.1214 2.00000
33 -9.0478 2.00000
34 -9.0047 2.00000
35 -8.9731 2.00000
36 -8.8700 2.00000
37 -8.6334 2.00000
38 -8.5709 2.00000
39 -8.4651 2.00000
40 -8.3739 2.00000
41 -7.5175 2.00000
42 -7.2658 2.00000
43 -7.0793 2.00000
44 -5.9490 2.00000
45 -5.6921 2.00000
46 -4.8541 2.01169
47 -4.5962 1.98211
48 -4.5413 1.77162
49 -4.4783 1.35414
50 -4.4212 0.88044
51 -1.2625 -0.00000
52 -0.4127 -0.00000
53 0.0055 -0.00000
54 0.1103 -0.00000
55 0.1478 -0.00000
56 0.2970 -0.00000
57 0.3588 -0.00000
58 0.5887 -0.00000
59 0.6931 -0.00000
60 0.7282 -0.00000
61 0.8330 -0.00000
62 0.9452 0.00000
63 0.9606 0.00000
64 0.9790 0.00000
65 1.0407 0.00000
66 1.0831 0.00000
67 1.2158 0.00000
68 1.2649 0.00000
69 1.3382 0.00000
70 1.3881 0.00000
71 1.4577 0.00000
72 1.4656 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
-24.929 0.025 -0.001 0.011 -0.001 7.510 -0.012 0.001
0.025 -24.916 0.001 0.008 -0.002 -0.012 7.504 -0.001
-0.001 0.001 -24.922 0.025 0.013 0.001 -0.001 7.507
0.011 0.008 0.025 -24.944 0.038 -0.005 -0.004 -0.012
-0.001 -0.002 0.013 0.038 -24.927 0.001 0.001 -0.006
7.510 -0.012 0.001 -0.005 0.001 2.444 0.005 -0.001
-0.012 7.504 -0.001 -0.004 0.001 0.005 2.446 0.001
0.001 -0.001 7.507 -0.012 -0.006 -0.001 0.001 2.445
-0.005 -0.004 -0.012 7.518 -0.018 0.002 0.001 0.004
0.001 0.001 -0.006 -0.018 7.509 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.001 0.002 0.002 -0.000
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
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0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.076 -0.001 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.138 -0.005 -0.002 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.041 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 -0.000 0.048 -0.122 0.001
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.089 0.009 -0.100 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.026 0.006 0.032 0.004 0.003 0.001 0.196 -0.007 -0.348 -0.061
-0.004 0.016 -0.001 0.000 0.006 -0.026 0.096 -0.008 0.012 0.034 0.008 -0.003 -0.342 0.013 -0.022 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.124 0.029 0.004 0.011 -0.000 0.016 0.479 0.100 -0.003
0.006 0.000 0.003 0.016 0.006 0.032 0.012 0.029 0.079 0.042 0.039 0.006 0.000 0.123 -0.321 0.008
0.003 0.006 0.000 0.006 0.019 0.004 0.034 0.004 0.042 0.117 -0.002 0.000 -0.297 0.037 -0.292 0.102
0.000 0.002 0.000 0.001 0.000 0.003 0.008 0.011 0.039 -0.002 1.688 0.103 -0.028 -0.050 0.018 0.012
0.001 0.001 0.000 0.006 -0.001 0.001 -0.003 -0.000 0.006 0.000 0.103 0.013 -0.003 -0.014 -0.006 0.003
0.076 -0.138 0.020 -0.000 -0.089 0.196 -0.342 0.016 0.000 -0.297 -0.028 -0.003 3.995 -0.013 0.074 -1.266
-0.001 -0.005 0.154 0.048 0.009 -0.007 0.013 0.479 0.123 0.037 -0.050 -0.014 -0.013 4.020 0.533 0.012
-0.130 -0.002 0.041 -0.122 -0.100 -0.348 -0.022 0.100 -0.321 -0.292 0.018 -0.006 0.074 0.533 3.892 -0.036
-0.044 0.084 -0.012 0.001 0.054 -0.061 0.111 -0.003 0.008 0.102 0.012 0.003 -1.266 0.012 -0.036 0.425
0.001 0.005 -0.092 -0.027 -0.005 0.007 0.005 -0.153 -0.030 -0.007 0.030 0.007 0.012 -1.284 -0.225 -0.002
0.080 0.001 -0.025 0.076 0.060 0.113 0.010 -0.030 0.102 0.093 -0.002 0.004 -0.037 -0.225 -1.256 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3216.51865 1651.98965 2190.84775 -254.98484 -208.09431 -354.89251
Hartree 4560.58414 3082.60324 3546.74853 -191.84364 -132.40785 -343.18606
E(xc) -385.96819 -386.22142 -385.84001 -0.19076 -0.21418 -0.07920
Local -8848.73267 -5822.47587 -6808.42732 442.36837 336.35656 695.76100
n-local -115.23819 -115.71969 -113.48743 0.04654 -0.61751 4.85876
augment 192.94733 194.40386 193.10474 -0.00550 -0.23227 -0.17162
Kinetic 1364.20787 1378.46318 1359.94335 4.35049 5.08840 -2.82451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5731945 -4.8491772 -5.0025121 -0.2593409 -0.1211707 -0.5341416
in kB -1.6962640 -2.3019976 -2.3747886 -0.1231141 -0.0575221 -0.2535673
external PRESSURE = -2.1243501 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
-----------------------------------------------------------------------------------------------
-.239E+02 -.137E+02 0.201E+02 0.239E+02 0.125E+02 -.215E+02 0.353E-01 0.133E+01 0.137E+01 0.159E-01 -.937E-01 -.336E-01
-.255E+02 -.229E+03 0.728E+02 0.193E+02 0.224E+03 -.630E+02 0.616E+01 0.495E+01 -.980E+01 0.854E-02 -.107E-01 -.120E-01
-.414E+02 0.691E+02 -.237E+03 0.346E+02 -.854E+02 0.234E+03 0.674E+01 0.163E+02 0.379E+01 0.219E-02 -.531E-02 -.733E-02
-.242E+03 0.135E+03 0.762E+02 0.257E+03 -.122E+03 -.674E+02 -.142E+02 -.128E+02 -.884E+01 0.192E-01 -.991E-02 -.447E-02
0.905E+02 -.338E+01 -.325E+02 -.662E+02 0.314E+01 0.210E+02 -.244E+02 0.252E+00 0.115E+02 -.251E-02 -.731E-03 0.323E-02
-.198E+03 -.209E+03 0.168E+02 0.201E+03 0.211E+03 -.167E+02 -.283E+01 -.190E+01 -.151E+00 0.172E-01 0.633E-02 0.855E-03
0.967E+02 -.174E+03 0.212E+03 -.991E+02 0.175E+03 -.215E+03 0.237E+01 -.106E+01 0.287E+01 -.950E-02 0.239E-02 -.156E-01
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0.669E+02 -.101E+03 -.252E+03 -.691E+02 0.103E+03 0.254E+03 0.222E+01 -.181E+01 -.222E+01 -.940E-02 0.324E-02 0.644E-02
-.971E+02 0.924E+02 0.262E+03 0.970E+02 -.930E+02 -.265E+03 0.213E+00 0.638E+00 0.330E+01 0.263E-02 -.671E-02 0.230E-01
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0.187E+03 -.156E+03 -.698E+01 -.189E+03 0.159E+03 0.626E+01 0.150E+01 -.230E+01 0.721E+00 -.417E-03 -.459E-02 0.312E-02
0.136E+03 0.156E+03 -.137E+03 -.137E+03 -.159E+03 0.138E+03 0.572E+00 0.255E+01 -.124E+01 -.157E-02 0.357E-02 -.144E-02
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-.667E+02 -.304E+02 -.475E+02 0.693E+02 0.289E+02 0.522E+02 -.255E+01 0.147E+01 -.472E+01 0.295E-02 -.229E-03 0.104E-02
-.741E+02 -.252E+02 0.554E+02 0.776E+02 0.245E+02 -.593E+02 -.350E+01 0.697E+00 0.395E+01 0.271E-02 -.312E-03 -.115E-02
0.291E+02 -.899E+02 0.222E+02 -.304E+02 0.951E+02 -.217E+02 0.126E+01 -.521E+01 -.563E+00 -.147E-02 0.239E-02 -.171E-02
0.724E+02 -.868E+01 0.497E+02 -.772E+02 0.571E+01 -.501E+02 0.485E+01 0.295E+01 0.351E+00 -.277E-02 -.163E-02 -.183E-02
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0.857E+02 0.859E+01 -.157E+02 -.902E+02 -.748E+01 0.201E+02 0.447E+01 -.108E+01 -.437E+01 0.385E-03 -.124E-02 -.642E-03
0.233E+02 0.133E+02 0.190E+02 -.233E+02 -.133E+02 -.190E+02 -.296E-01 0.129E-01 0.333E-01 0.407E-03 -.331E-03 -.505E-03
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0.602E+02 -.154E+02 -.427E+02 -.657E+02 0.150E+02 0.414E+02 0.545E+01 0.418E+00 0.127E+01 -.236E-02 -.160E-03 0.266E-03
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-.335E+02 -.366E+02 0.760E+02 0.342E+02 0.416E+02 -.783E+02 -.719E+00 -.500E+01 0.229E+01 0.350E-03 -.446E-02 0.276E-02
-.654E+02 0.497E+02 0.551E+02 0.695E+02 -.528E+02 -.568E+02 -.416E+01 0.309E+01 0.164E+01 -.220E-02 0.121E-02 0.376E-02
0.390E+02 0.483E+02 0.723E+02 -.435E+02 -.504E+02 -.744E+02 0.452E+01 0.211E+01 0.208E+01 0.224E-02 0.248E-04 0.315E-02
0.436E+02 0.826E+02 0.159E+02 -.481E+02 -.852E+02 -.175E+02 0.448E+01 0.254E+01 0.155E+01 0.260E-02 0.269E-02 -.127E-02
-.162E+02 0.549E+02 -.703E+02 0.161E+02 -.545E+02 0.759E+02 0.168E+00 -.438E+00 -.558E+01 0.117E-02 0.472E-03 -.457E-02
-.622E+02 0.763E+02 0.908E+01 0.664E+02 -.796E+02 -.103E+02 -.420E+01 0.321E+01 0.123E+01 -.151E-02 0.396E-02 -.123E-02
0.150E+02 -.717E+02 0.312E+02 -.128E+02 0.758E+02 -.345E+02 -.224E+01 -.403E+01 0.322E+01 -.678E-03 -.672E-03 0.475E-03
0.810E+02 -.268E+01 0.269E+02 -.854E+02 0.116E+01 -.292E+02 0.446E+01 0.151E+01 0.227E+01 0.535E-03 -.286E-04 0.863E-03
0.443E+02 -.484E+02 -.599E+02 -.457E+02 0.505E+02 0.645E+02 0.138E+01 -.211E+01 -.461E+01 0.380E-04 -.784E-03 -.163E-03
0.331E+02 0.314E+01 -.823E+02 -.340E+02 -.169E+01 0.873E+02 0.850E+00 -.146E+01 -.496E+01 -.191E-03 0.190E-03 -.584E-03
-.890E+01 0.762E+02 -.261E+02 0.126E+02 -.805E+02 0.261E+02 -.370E+01 0.425E+01 -.267E-01 -.337E-03 0.126E-03 -.326E-03
0.751E+02 0.457E+02 0.188E+01 -.797E+02 -.476E+02 -.364E+01 0.459E+01 0.188E+01 0.174E+01 0.505E-03 0.507E-03 0.466E-03
0.331E+03 0.179E+03 0.279E+03 -.332E+03 -.193E+03 -.311E+03 0.726E+00 0.138E+02 0.315E+02 0.350E-02 -.129E-01 0.251E-02
-----------------------------------------------------------------------------------------------
0.174E+02 -.201E+02 -.251E+02 0.114E-12 0.000E+00 -.114E-12 -.175E+02 0.202E+02 0.251E+02 0.728E-01 -.117E+00 -.586E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14299 7.24713 7.13672 0.048004 0.004731 -0.012101
8.45895 9.11424 6.33097 0.006915 -0.003836 -0.006453
8.57712 7.20085 9.14975 0.005903 0.008196 -0.016430
9.47079 5.82464 6.40597 0.016124 -0.007397 -0.016268
4.84858 7.25445 8.44070 -0.013564 0.010864 0.022564
9.69334 9.83931 6.53481 0.007885 0.002771 -0.013781
7.65904 9.57507 5.21565 0.017452 -0.000959 -0.024977
9.99598 7.22959 9.48249 0.007138 -0.000966 0.006067
7.76967 7.93902 10.10696 -0.000149 0.001653 -0.018077
9.48940 5.74076 4.95121 0.040940 -0.009419 -0.008938
9.29861 4.51682 7.02902 0.026523 -0.012308 0.002649
3.94657 8.34508 8.30255 -0.023281 -0.008296 0.006843
4.37331 6.18292 9.24831 -0.032233 0.012088 0.014339
9.49729 10.92728 6.60202 -0.000083 -0.001531 0.013304
10.18405 9.53022 7.46948 0.005077 -0.008230 -0.007629
10.41949 9.69194 5.70674 0.003559 0.018387 0.000671
7.40960 10.64745 5.33678 -0.008897 -0.001586 -0.000559
6.72293 9.00199 5.15592 0.004995 -0.008738 -0.014673
8.18658 9.47198 4.24326 -0.001094 0.015709 -0.002104
5.72846 6.84609 7.10535 0.013711 0.036065 0.074175
2.84276 5.75560 5.64186 -0.040027 0.023233 0.051186
10.58942 6.72242 8.70695 0.006987 -0.006517 0.010207
10.39465 8.25992 9.60565 0.008358 -0.006812 0.005122
10.16735 6.70251 10.44092 -0.006281 -0.002067 0.003005
7.92231 7.51359 11.11752 -0.008146 -0.000648 -0.010897
6.70149 7.85634 9.85200 0.005367 0.003121 -0.020239
8.02771 9.01815 10.16690 -0.001369 0.006099 -0.009251
9.62530 6.74115 4.51214 0.016261 -0.005686 -0.006896
10.33503 5.10785 4.62483 0.014726 -0.000508 -0.003431
8.56224 5.30231 4.52751 0.014143 -0.013877 -0.012399
8.37492 3.99518 6.70245 0.010747 -0.014546 -0.020769
9.26505 4.61661 8.12451 0.009569 -0.014392 -0.019001
10.15448 3.86612 6.77041 0.013863 -0.004389 -0.009827
4.38770 9.13344 7.67600 -0.022871 0.012896 0.014029
2.99090 8.01777 7.82715 -0.011810 -0.011497 -0.012544
3.65538 8.78244 9.28351 -0.042568 -0.014202 0.005900
4.18939 6.50394 10.29888 -0.052476 -0.006237 -0.012694
5.09763 5.35633 9.25646 -0.012595 -0.003982 0.018893
3.39485 5.79386 8.88205 -0.011483 -0.003594 -0.022262
6.42437 6.65934 6.38275 -0.015319 0.016407 0.053249
-----------------------------------------------------------------------------------
total drift: -0.000854 -0.011747 -0.006786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6011343516 eV
energy without entropy= -204.4920375172 energy(sigma->0) = -204.56476874
d Force = 0.2579248E-02[ 0.256E-02, 0.259E-02] d Energy = 0.2586921E-02-0.767E-05
d Force = 0.1787696E+01[ 0.179E+01, 0.178E+01] d Ewald = 0.1787697E+01-0.560E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.186E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.1515
eigenvalue spectrum of G is 11.7147 11.7147 6.8641 4.2736 4.2736 1.4234 1.4234 1.0647 1.0647 0.9501
0.9501 0.6550 0.6550 0.2330 0.0117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4717409E-02 (-0.6536843E-01)
number of electron 97.9999975 magnetization
augmentation part 10.3305337 magnetization
free energy = -0.204596407582E+03 energy without entropy= -0.204488304734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6915729E-02 (-0.7413922E-02)
number of electron 97.9999975 magnetization
augmentation part 10.3458148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
0.0919
free energy = -0.204603323311E+03 energy without entropy= -0.204489168762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8674999E-02 (-0.7870769E-02)
number of electron 97.9999975 magnetization
augmentation part 10.3265360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2298
0.3930 0.0665
free energy = -0.204594648312E+03 energy without entropy= -0.204482479686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3105861E-02 (-0.5512161E-03)
number of electron 97.9999975 magnetization
augmentation part 10.3355619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3743
0.9517 0.0645 0.1067
free energy = -0.204597754172E+03 energy without entropy= -0.204495421131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6261921E-03 (-0.1502911E-03)
number of electron 97.9999975 magnetization
augmentation part 10.3306004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4492
1.1642 0.4622 0.0640 0.1062
free energy = -0.204597127980E+03 energy without entropy= -0.204488247439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1771633E-03 (-0.5954517E-04)
number of electron 97.9999975 magnetization
augmentation part 10.3310759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.0746 0.9213 0.0641 0.1058 0.2529
free energy = -0.204597305144E+03 energy without entropy= -0.204487543696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2182891E-04 (-0.2103060E-04)
number of electron 97.9999975 magnetization
augmentation part 10.3313173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
2.3123 0.9937 0.9031 0.0641 0.1058 0.2535
free energy = -0.204597326973E+03 energy without entropy= -0.204487645723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2599347E-04 (-0.2890125E-05)
number of electron 97.9999975 magnetization
augmentation part 10.3314164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7862
2.3188 0.9877 0.9877 0.7855 0.0641 0.1058 0.2535
free energy = -0.204597352966E+03 energy without entropy= -0.204487780643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8079141E-06 (-0.2403619E-06)
number of electron 97.9999975 magnetization
augmentation part 10.3314164 magnetization
free energy = -0.204597353774E+03 energy without entropy= -0.204487768046E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8364 2 -72.8873 3 -72.7561 4 -72.7433 5 -72.9887
6 -58.8271 7 -58.6242 8 -58.6932 9 -58.5800 10 -58.6085
11 -58.5877 12 -58.8065 13 -58.7894 14 -41.4879 15 -41.7165
16 -41.3958 17 -41.3381 18 -41.3535 19 -41.2666 20 -41.9830
21 -39.6145 22 -41.5272 23 -41.3010 24 -41.3713 25 -41.3117
26 -41.3538 27 -41.1941 28 -41.4988 29 -41.3557 30 -41.1700
31 -41.1859 32 -41.4323 33 -41.3653 34 -41.5210 35 -41.6682
36 -41.7532 37 -41.7555 38 -41.4863 39 -41.6510 40 -78.8919
E-fermi : -4.4355 XC(G=0): -1.3592 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6979 2.00000
2 -25.4803 2.00000
3 -25.4389 2.00000
4 -25.3020 2.00000
5 -25.2059 2.00000
6 -22.5066 2.00000
7 -21.9899 2.00000
8 -21.7420 2.00000
9 -21.6368 2.00000
10 -21.4973 2.00000
11 -17.2213 2.00000
12 -17.1327 2.00000
13 -17.0091 2.00000
14 -16.9289 2.00000
15 -14.9006 2.00000
16 -14.4239 2.00000
17 -14.3754 2.00000
18 -14.3566 2.00000
19 -12.3479 2.00000
20 -11.2366 2.00000
21 -11.1312 2.00000
22 -10.9331 2.00000
23 -10.7623 2.00000
24 -10.7217 2.00000
25 -10.6476 2.00000
26 -10.5801 2.00000
27 -10.4931 2.00000
28 -10.4220 2.00000
29 -10.3961 2.00000
30 -10.2550 2.00000
31 -9.7864 2.00000
32 -9.1219 2.00000
33 -9.0480 2.00000
34 -9.0050 2.00000
35 -8.9730 2.00000
36 -8.8699 2.00000
37 -8.6333 2.00000
38 -8.5705 2.00000
39 -8.4639 2.00000
40 -8.3727 2.00000
41 -7.5168 2.00000
42 -7.2645 2.00000
43 -7.0809 2.00000
44 -5.9492 2.00000
45 -5.6912 2.00000
46 -4.8539 2.01174
47 -4.5967 1.98301
48 -4.5410 1.76937
49 -4.4775 1.34703
50 -4.4223 0.88885
51 -1.2654 -0.00000
52 -0.4109 -0.00000
53 0.0062 -0.00000
54 0.1113 -0.00000
55 0.1491 -0.00000
56 0.2992 -0.00000
57 0.3630 -0.00000
58 0.5895 -0.00000
59 0.6967 -0.00000
60 0.7392 -0.00000
61 0.8349 -0.00000
62 0.9490 0.00000
63 0.9623 0.00000
64 0.9842 0.00000
65 1.0480 0.00000
66 1.0845 0.00000
67 1.2205 0.00000
68 1.2793 0.00000
69 1.3356 0.00000
70 1.3894 0.00000
71 1.4609 0.00000
72 1.4720 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
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0.025 -24.915 0.001 0.008 -0.002 -0.012 7.504 -0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3214.82854 1653.61562 2194.45910 -253.38112 -207.66516 -352.78566
Hartree 4559.30266 3084.40206 3549.76020 -190.76578 -131.98708 -341.41214
E(xc) -385.97041 -386.22124 -385.83649 -0.18971 -0.21357 -0.07906
Local -8845.74857 -5825.92575 -6815.03648 439.75188 335.46549 691.87291
n-local -115.26332 -115.72180 -113.45589 0.05988 -0.61303 4.88053
augment 192.94526 194.40323 193.09891 -0.00995 -0.23141 -0.17617
Kinetic 1364.21724 1378.48632 1359.91407 4.29073 5.10494 -2.83768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5807320 -4.8536997 -4.9887185 -0.2440849 -0.1398151 -0.5372729
in kB -1.6998423 -2.3041445 -2.3682405 -0.1158718 -0.0663729 -0.2550538
external PRESSURE = -2.1240757 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.176E+02 -.202E+02 -.252E+02 -.114E-12 -.142E-12 -.568E-13 -.176E+02 0.202E+02 0.252E+02 -.193E-01 0.102E-01 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14083 7.24792 7.13865 0.048513 0.000571 -0.018456
8.45756 9.11496 6.33266 0.008392 -0.003207 -0.009801
8.57535 7.20010 9.15164 0.006856 0.007913 -0.017259
9.46945 5.82555 6.40789 0.017760 -0.005025 -0.014883
4.85062 7.25236 8.43626 -0.016650 0.016375 0.020871
9.69280 9.83903 6.53522 0.008520 0.001712 -0.010986
7.65816 9.57525 5.21668 0.018752 0.002145 -0.024138
9.99499 7.23003 9.48142 0.009088 -0.000950 0.006053
7.76999 7.93891 10.11007 -0.003912 0.003891 -0.018294
9.48635 5.74193 4.95309 0.038365 -0.015957 -0.008463
9.29655 4.51763 7.03052 0.024689 -0.012507 0.002762
3.94996 8.34467 8.30023 -0.024110 -0.014896 0.013087
4.37660 6.18242 9.24668 -0.029564 0.008085 0.012977
9.49794 10.92727 6.60068 -0.000249 -0.000029 0.013505
10.18337 9.53084 7.47029 0.004847 -0.007890 -0.008327
10.41856 9.68952 5.70721 0.003971 0.018433 0.000369
7.41045 10.64823 5.33627 -0.009057 -0.002380 -0.000842
6.72133 9.00346 5.15776 0.002697 -0.010614 -0.015176
8.18552 9.46997 4.24440 -0.000988 0.015705 -0.001681
5.72812 6.84288 7.09930 0.015081 0.036037 0.071911
2.84426 5.75340 5.63743 -0.038890 0.022869 0.050265
10.58712 6.72320 8.70464 0.007372 -0.006476 0.010935
10.39317 8.26067 9.60363 0.008274 -0.006867 0.005911
10.16874 6.70309 10.43942 -0.006301 -0.002540 0.004667
7.92385 7.51321 11.12031 -0.007776 -0.001317 -0.009389
6.70133 7.85721 9.85694 0.006971 0.002801 -0.020676
8.02909 9.01784 10.16986 -0.001740 0.005445 -0.009621
9.62054 6.74244 4.51396 0.017565 -0.004232 -0.007479
10.33209 5.10986 4.62531 0.013968 0.000284 -0.002430
8.55890 5.30264 4.53076 0.016118 -0.012438 -0.012158
8.37283 3.99656 6.70316 0.010622 -0.014986 -0.020344
9.26228 4.61717 8.12606 0.010311 -0.014714 -0.020574
10.15223 3.86654 6.77235 0.014303 -0.004012 -0.010043
4.39177 9.13286 7.67421 -0.021975 0.016470 0.011216
2.99349 8.01946 7.82525 -0.012260 -0.011289 -0.011655
3.66036 8.78114 9.28207 -0.041618 -0.013633 0.004423
4.19499 6.50529 10.29699 -0.052876 -0.005854 -0.010369
5.10091 5.35565 9.25463 -0.015788 -0.002190 0.019454
3.39742 5.79268 8.88313 -0.010994 -0.002265 -0.020944
6.42581 6.65786 6.37807 -0.018288 0.017533 0.055582
-----------------------------------------------------------------------------------
total drift: 0.000078 -0.010819 -0.007781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.5973537739 eV
energy without entropy= -204.4877680460 energy(sigma->0) = -204.56082520
d Force =-0.3791371E-02[-0.382E-02,-0.376E-02] d Energy =-0.3780578E-02-0.108E-04
d Force =-0.3547208E+01[-0.354E+01,-0.356E+01] d Ewald =-0.3547207E+01-0.727E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.188E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.1596
eigenvalue spectrum of G is 12.6284 12.6284 6.3486 3.6243 3.6243 1.2225 0.8179 0.8179 0.1373 1.1088
1.1088 1.0025 1.0025 0.6608 0.6608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3633427E-02 (-0.1978756E+00)
number of electron 97.9999971 magnetization
augmentation part 10.3329276 magnetization
free energy = -0.204600986393E+03 energy without entropy= -0.204489605143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1907307E-01 (-0.1552376E-01)
number of electron 97.9999971 magnetization
augmentation part 10.3077362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0909
0.0909
free energy = -0.204620059462E+03 energy without entropy= -0.204539575257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2218960E-01 (-0.1672251E-01)
number of electron 97.9999971 magnetization
augmentation part 10.3400186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2478
0.4296 0.0661
free energy = -0.204597869866E+03 energy without entropy= -0.204494501068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7352641E-02 (-0.1748895E-02)
number of electron 97.9999971 magnetization
augmentation part 10.3245981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3789
0.9692 0.0643 0.1031
free energy = -0.204605222506E+03 energy without entropy= -0.204484621254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2120266E-02 (-0.6077818E-03)
number of electron 97.9999971 magnetization
augmentation part 10.3336444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4482
1.2530 0.3754 0.0638 0.1008
free energy = -0.204603102240E+03 energy without entropy= -0.204493682881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4478185E-03 (-0.2005750E-03)
number of electron 97.9999971 magnetization
augmentation part 10.3325554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.0797 0.9287 0.2492 0.0638 0.1007
free energy = -0.204603550059E+03 energy without entropy= -0.204495151730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1056322E-03 (-0.7340967E-04)
number of electron 97.9999971 magnetization
augmentation part 10.3320509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.2380 0.9388 0.5831 0.2504 0.0638 0.1007
free energy = -0.204603655691E+03 energy without entropy= -0.204494643335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4440505E-04 (-0.6236889E-04)
number of electron 97.9999971 magnetization
augmentation part 10.3317162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
2.3178 0.9514 0.9514 0.0638 0.1007 0.2502 0.2831
free energy = -0.204603700096E+03 energy without entropy= -0.204495082333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1483540E-04 (-0.1567288E-04)
number of electron 97.9999971 magnetization
augmentation part 10.3318232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
2.3661 1.1608 1.1608 0.8044 0.0638 0.1007 0.2502 0.2847
free energy = -0.204603685261E+03 energy without entropy= -0.204494648997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5449584E-05 (-0.8165084E-06)
number of electron 97.9999971 magnetization
augmentation part 10.3318232 magnetization
free energy = -0.204603690710E+03 energy without entropy= -0.204494638768E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8353 2 -72.8848 3 -72.7573 4 -72.7451 5 -72.9886
6 -58.8262 7 -58.6232 8 -58.6958 9 -58.5788 10 -58.6116
11 -58.5900 12 -58.8066 13 -58.7895 14 -41.4860 15 -41.7133
16 -41.3961 17 -41.3358 18 -41.3523 19 -41.2668 20 -41.9734
21 -39.6138 22 -41.5306 23 -41.3024 24 -41.3698 25 -41.3128
26 -41.3493 27 -41.1928 28 -41.4994 29 -41.3585 30 -41.1710
31 -41.1873 32 -41.4346 33 -41.3654 34 -41.5231 35 -41.6663
36 -41.7518 37 -41.7563 38 -41.4892 39 -41.6477 40 -78.8897
E-fermi : -4.4348 XC(G=0): -1.3686 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6962 2.00000
2 -25.4792 2.00000
3 -25.4395 2.00000
4 -25.3002 2.00000
5 -25.2052 2.00000
6 -22.5035 2.00000
7 -21.9909 2.00000
8 -21.7398 2.00000
9 -21.6364 2.00000
10 -21.4991 2.00000
11 -17.2197 2.00000
12 -17.1317 2.00000
13 -17.0104 2.00000
14 -16.9316 2.00000
15 -14.9017 2.00000
16 -14.4235 2.00000
17 -14.3752 2.00000
18 -14.3579 2.00000
19 -12.3479 2.00000
20 -11.2386 2.00000
21 -11.1302 2.00000
22 -10.9343 2.00000
23 -10.7635 2.00000
24 -10.7195 2.00000
25 -10.6478 2.00000
26 -10.5795 2.00000
27 -10.4949 2.00000
28 -10.4222 2.00000
29 -10.3976 2.00000
30 -10.2573 2.00000
31 -9.7873 2.00000
32 -9.1194 2.00000
33 -9.0473 2.00000
34 -9.0035 2.00000
35 -8.9737 2.00000
36 -8.8704 2.00000
37 -8.6336 2.00000
38 -8.5693 2.00000
39 -8.4665 2.00000
40 -8.3757 2.00000
41 -7.5169 2.00000
42 -7.2669 2.00000
43 -7.0784 2.00000
44 -5.9466 2.00000
45 -5.6924 2.00000
46 -4.8537 2.01165
47 -4.5951 1.98082
48 -4.5408 1.77228
49 -4.4782 1.35778
50 -4.4203 0.87748
51 -1.2600 -0.00000
52 -0.4137 -0.00000
53 0.0047 -0.00000
54 0.1097 -0.00000
55 0.1473 -0.00000
56 0.2952 -0.00000
57 0.3583 -0.00000
58 0.5886 -0.00000
59 0.6904 -0.00000
60 0.7276 -0.00000
61 0.8345 -0.00000
62 0.9420 0.00000
63 0.9586 0.00000
64 0.9785 0.00000
65 1.0392 0.00000
66 1.0821 0.00000
67 1.2179 0.00000
68 1.2637 0.00000
69 1.3387 0.00000
70 1.3885 0.00000
71 1.4581 0.00000
72 1.4622 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
-24.928 0.025 -0.001 0.011 -0.001 7.510 -0.012 0.001
0.025 -24.915 0.001 0.008 -0.002 -0.012 7.504 -0.000
-0.001 0.001 -24.922 0.025 0.012 0.001 -0.000 7.507
0.011 0.008 0.025 -24.943 0.038 -0.005 -0.004 -0.012
-0.001 -0.002 0.012 0.038 -24.926 0.001 0.001 -0.006
7.510 -0.012 0.001 -0.005 0.001 2.444 0.005 -0.001
-0.012 7.504 -0.000 -0.004 0.001 0.005 2.446 0.001
0.001 -0.000 7.507 -0.012 -0.006 -0.001 0.001 2.445
-0.005 -0.004 -0.012 7.517 -0.018 0.002 0.001 0.004
0.001 0.001 -0.006 -0.018 7.509 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.001 0.002 0.002 -0.000
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
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0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.076 -0.001 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.001 0.000 0.006 0.002 0.001 -0.138 -0.004 -0.001 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.042 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.000 0.048 -0.121 0.000
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.089 0.009 -0.101 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.026 0.006 0.031 0.004 0.003 0.001 0.197 -0.006 -0.347 -0.061
-0.004 0.016 -0.001 0.000 0.006 -0.026 0.096 -0.008 0.012 0.034 0.008 -0.003 -0.342 0.013 -0.021 0.111
-0.000 -0.001 0.021 0.003 0.000 0.006 -0.008 0.124 0.029 0.004 0.011 -0.000 0.016 0.479 0.101 -0.003
0.006 0.000 0.003 0.016 0.006 0.031 0.012 0.029 0.079 0.042 0.039 0.006 0.001 0.124 -0.320 0.007
0.003 0.006 0.000 0.006 0.019 0.004 0.034 0.004 0.042 0.117 -0.002 0.000 -0.297 0.037 -0.294 0.102
0.000 0.002 0.000 0.001 0.000 0.003 0.008 0.011 0.039 -0.002 1.688 0.103 -0.027 -0.050 0.018 0.012
0.001 0.001 0.000 0.006 -0.001 0.001 -0.003 -0.000 0.006 0.000 0.103 0.013 -0.003 -0.014 -0.006 0.003
0.076 -0.138 0.020 0.000 -0.089 0.197 -0.342 0.016 0.001 -0.297 -0.027 -0.003 3.997 -0.014 0.071 -1.266
-0.001 -0.004 0.154 0.048 0.009 -0.006 0.013 0.479 0.124 0.037 -0.050 -0.014 -0.014 4.017 0.529 0.012
-0.130 -0.001 0.042 -0.121 -0.101 -0.347 -0.021 0.101 -0.320 -0.294 0.018 -0.006 0.071 0.529 3.897 -0.035
-0.044 0.084 -0.012 0.000 0.054 -0.061 0.111 -0.003 0.007 0.102 0.012 0.003 -1.266 0.012 -0.035 0.425
0.001 0.005 -0.092 -0.027 -0.005 0.007 0.005 -0.153 -0.030 -0.007 0.030 0.006 0.012 -1.282 -0.223 -0.002
0.080 0.001 -0.025 0.075 0.061 0.112 0.009 -0.030 0.102 0.093 -0.002 0.004 -0.035 -0.223 -1.258 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3217.75683 1649.97450 2189.06255 -256.62490 -208.76614 -356.31620
Hartree 4561.60088 3080.64546 3545.17973 -193.21296 -132.76109 -344.38909
E(xc) -385.96435 -386.21989 -385.83927 -0.19172 -0.21500 -0.07937
Local -8851.05437 -5818.48267 -6805.03425 445.35091 337.37263 698.35079
n-local -115.23923 -115.71472 -113.50531 0.01773 -0.62674 4.83018
augment 192.95321 194.40255 193.10795 -0.00031 -0.23132 -0.16532
Kinetic 1364.25250 1378.43569 1359.89645 4.42969 5.08695 -2.77424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5866597 -4.8512212 -5.0242763 -0.2315600 -0.1407015 -0.5432496
in kB -1.7026563 -2.3029679 -2.3851204 -0.1099260 -0.0667937 -0.2578910
external PRESSURE = -2.1302482 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
-----------------------------------------------------------------------------------------------
-.243E+02 -.128E+02 0.208E+02 0.243E+02 0.115E+02 -.222E+02 0.526E-01 0.131E+01 0.137E+01 0.142E-02 0.903E-02 -.560E-02
-.254E+02 -.229E+03 0.730E+02 0.192E+02 0.224E+03 -.632E+02 0.616E+01 0.496E+01 -.978E+01 0.585E-03 0.552E-03 -.930E-03
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0.901E+02 -.373E+01 -.330E+02 -.657E+02 0.354E+01 0.216E+02 -.244E+02 0.207E+00 0.114E+02 -.103E-02 0.131E-02 0.306E-02
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0.968E+02 -.174E+03 0.212E+03 -.991E+02 0.175E+03 -.215E+03 0.237E+01 -.105E+01 0.288E+01 0.306E-02 -.112E-02 0.145E-02
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0.187E+03 -.156E+03 -.687E+01 -.189E+03 0.158E+03 0.615E+01 0.150E+01 -.230E+01 0.743E+00 -.178E-02 -.535E-03 0.236E-02
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0.292E+02 -.898E+02 0.222E+02 -.304E+02 0.950E+02 -.216E+02 0.127E+01 -.520E+01 -.570E+00 0.410E-03 -.238E-03 0.994E-04
0.723E+02 -.859E+01 0.498E+02 -.772E+02 0.562E+01 -.501E+02 0.485E+01 0.296E+01 0.356E+00 0.509E-03 0.284E-04 -.310E-04
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-.336E+02 -.367E+02 0.759E+02 0.344E+02 0.417E+02 -.782E+02 -.728E+00 -.500E+01 0.228E+01 0.327E-03 -.581E-04 -.327E-03
-.654E+02 0.498E+02 0.551E+02 0.696E+02 -.529E+02 -.567E+02 -.417E+01 0.310E+01 0.164E+01 0.559E-04 0.103E-03 -.152E-03
0.390E+02 0.482E+02 0.723E+02 -.435E+02 -.503E+02 -.744E+02 0.451E+01 0.210E+01 0.209E+01 0.131E-03 -.244E-03 -.486E-03
0.436E+02 0.826E+02 0.158E+02 -.481E+02 -.852E+02 -.174E+02 0.448E+01 0.254E+01 0.155E+01 0.163E-03 -.411E-03 -.380E-03
-.163E+02 0.548E+02 -.703E+02 0.161E+02 -.544E+02 0.759E+02 0.162E+00 -.441E+00 -.558E+01 0.397E-03 -.417E-03 0.526E-04
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0.150E+02 -.717E+02 0.313E+02 -.128E+02 0.758E+02 -.345E+02 -.224E+01 -.403E+01 0.323E+01 -.129E-03 0.237E-03 0.162E-03
0.810E+02 -.256E+01 0.268E+02 -.854E+02 0.103E+01 -.291E+02 0.446E+01 0.152E+01 0.227E+01 -.103E-03 0.152E-03 0.494E-03
0.443E+02 -.484E+02 -.598E+02 -.457E+02 0.505E+02 0.644E+02 0.138E+01 -.211E+01 -.460E+01 -.255E-03 -.147E-03 0.127E-03
0.331E+02 0.319E+01 -.823E+02 -.341E+02 -.175E+01 0.872E+02 0.855E+00 -.145E+01 -.496E+01 -.334E-03 0.126E-03 0.678E-04
-.890E+01 0.762E+02 -.260E+02 0.126E+02 -.805E+02 0.261E+02 -.370E+01 0.426E+01 -.269E-01 -.166E-03 -.125E-03 0.264E-03
0.751E+02 0.457E+02 0.198E+01 -.797E+02 -.476E+02 -.374E+01 0.458E+01 0.187E+01 0.175E+01 -.123E-03 0.232E-03 0.435E-03
0.331E+03 0.179E+03 0.279E+03 -.332E+03 -.192E+03 -.310E+03 0.844E+00 0.137E+02 0.315E+02 -.202E-02 0.336E-02 0.396E-02
-----------------------------------------------------------------------------------------------
0.174E+02 -.201E+02 -.251E+02 -.284E-12 -.284E-13 -.568E-13 -.174E+02 0.201E+02 0.251E+02 0.579E-02 0.936E-02 -.590E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14439 7.24638 7.13540 0.039055 -0.001162 -0.012810
8.45931 9.11344 6.32990 0.005291 -0.003731 -0.014334
8.57887 7.20135 9.14851 0.006159 0.007055 -0.016098
9.47102 5.82362 6.40418 0.018651 -0.004755 -0.011959
4.84780 7.25603 8.44388 -0.018029 0.019121 0.018838
9.69309 9.83897 6.53439 0.012428 0.003862 0.002788
7.65929 9.57465 5.21465 0.016351 0.005074 -0.016915
9.99702 7.22937 9.48384 0.008261 -0.001135 0.013059
7.76957 7.93884 10.10457 0.002662 0.009944 -0.017309
9.49180 5.73997 4.94956 0.025383 -0.009646 -0.010708
9.30003 4.51597 7.02782 0.027457 -0.009993 0.004119
3.94427 8.34552 8.30393 -0.023081 -0.019195 0.028305
4.37114 6.18368 9.24945 -0.040294 0.013846 0.014462
9.49636 10.92673 6.60307 0.000898 -0.000700 0.012058
10.18391 9.52901 7.46910 0.002211 -0.004938 -0.015881
10.41938 9.69290 5.70649 0.007417 0.018235 -0.004413
7.40871 10.64676 5.33716 -0.007981 -0.004893 -0.002158
6.72380 9.00084 5.15391 0.003285 -0.010609 -0.014525
8.18752 9.47345 4.24260 0.000667 0.014890 -0.005801
5.72813 6.84958 7.11002 0.020816 0.033060 0.068227
2.84293 5.75668 5.64354 -0.040514 0.023262 0.051560
10.59202 6.72208 8.70971 0.006611 -0.007820 0.007104
10.39595 8.25957 9.60805 0.006964 -0.008184 0.003479
10.16639 6.70226 10.44289 -0.007431 0.000356 -0.003087
7.92105 7.51408 11.11554 -0.007009 -0.002044 -0.010591
6.70183 7.85543 9.84789 0.004174 0.002931 -0.019432
8.02663 9.01846 10.16445 -0.002445 -0.000346 -0.008995
9.62948 6.74034 4.51093 0.016313 -0.006334 -0.006288
10.33713 5.10630 4.62454 0.019107 -0.002866 -0.005403
8.56471 5.30266 4.52374 0.021593 -0.011414 -0.008257
8.37644 3.99333 6.70278 0.009833 -0.014355 -0.022328
9.26765 4.61643 8.12333 0.009031 -0.015212 -0.020816
10.15622 3.86588 6.76877 0.013498 -0.005025 -0.009393
4.38401 9.13379 7.67695 -0.016983 0.018812 0.007767
2.98898 8.01593 7.82967 -0.013763 -0.010655 -0.015436
3.65277 8.78334 9.28510 -0.040164 -0.017166 -0.006200
4.18606 6.50373 10.30010 -0.052280 -0.007271 -0.012244
5.09475 5.35660 9.25764 -0.009887 -0.004983 0.018424
3.39263 5.79599 8.88140 -0.007698 -0.004418 -0.020792
6.42264 6.66176 6.38564 -0.016558 0.018399 0.061980
-----------------------------------------------------------------------------------
total drift: -0.006000 -0.008806 -0.001967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6036907102 eV
energy without entropy= -204.4946387677 energy(sigma->0) = -204.56734006
d Force = 0.6336290E-02[ 0.620E-02, 0.647E-02] d Energy = 0.6336936E-02-0.646E-06
d Force = 0.6109377E+01[ 0.614E+01, 0.608E+01] d Ewald = 0.6109375E+01 0.218E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.188E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.4384
eigenvalue spectrum of G is 13.6786 13.6786 6.6640 4.1707 4.1707 1.1485 0.8098 0.8098 1.3666 1.3666
0.6310 0.6310 0.6489 0.9008 0.9008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1225188E-02 (-0.2354253E-01)
number of electron 97.9999970 magnetization
augmentation part 10.3326865 magnetization
free energy = -0.204604910449E+03 energy without entropy= -0.204495027297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3018905E-02 (-0.2917006E-02)
number of electron 97.9999971 magnetization
augmentation part 10.3214940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0813
0.0813
free energy = -0.204607929354E+03 energy without entropy= -0.204506460622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4259089E-02 (-0.2876401E-02)
number of electron 97.9999970 magnetization
augmentation part 10.3345440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2472
0.4289 0.0655
free energy = -0.204603670266E+03 energy without entropy= -0.204496612069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1709491E-02 (-0.1696175E-03)
number of electron 97.9999970 magnetization
augmentation part 10.3296118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3947
1.0161 0.0637 0.1042
free energy = -0.204605379757E+03 energy without entropy= -0.204491973004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2449262E-03 (-0.6628807E-04)
number of electron 97.9999970 magnetization
augmentation part 10.3325649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4663
1.2627 0.4370 0.0636 0.1018
free energy = -0.204605134830E+03 energy without entropy= -0.204495881044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9563747E-04 (-0.2640830E-04)
number of electron 97.9999970 magnetization
augmentation part 10.3322269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.1479 0.9321 0.0636 0.1017 0.2474
free energy = -0.204605230468E+03 energy without entropy= -0.204496490919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8517429E-05 (-0.6806931E-05)
number of electron 97.9999970 magnetization
augmentation part 10.3322269 magnetization
free energy = -0.204605238985E+03 energy without entropy= -0.204496355608E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8348 2 -72.8851 3 -72.7591 4 -72.7456 5 -72.9883
6 -58.8256 7 -58.6220 8 -58.6964 9 -58.5781 10 -58.6118
11 -58.5908 12 -58.8053 13 -58.7881 14 -41.4861 15 -41.7171
16 -41.3941 17 -41.3356 18 -41.3525 19 -41.2654 20 -41.9739
21 -39.6141 22 -41.5306 23 -41.3031 24 -41.3708 25 -41.3110
26 -41.3448 27 -41.1929 28 -41.5025 29 -41.3577 30 -41.1738
31 -41.1872 32 -41.4353 33 -41.3665 34 -41.5190 35 -41.6648
36 -41.7540 37 -41.7599 38 -41.4841 39 -41.6477 40 -78.8869
E-fermi : -4.4346 XC(G=0): -1.3688 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6955 2.00000
2 -25.4787 2.00000
3 -25.4394 2.00000
4 -25.2996 2.00000
5 -25.2047 2.00000
6 -22.5032 2.00000
7 -21.9908 2.00000
8 -21.7389 2.00000
9 -21.6358 2.00000
10 -21.4993 2.00000
11 -17.2170 2.00000
12 -17.1316 2.00000
13 -17.0107 2.00000
14 -16.9329 2.00000
15 -14.9022 2.00000
16 -14.4234 2.00000
17 -14.3754 2.00000
18 -14.3583 2.00000
19 -12.3479 2.00000
20 -11.2381 2.00000
21 -11.1303 2.00000
22 -10.9351 2.00000
23 -10.7631 2.00000
24 -10.7176 2.00000
25 -10.6475 2.00000
26 -10.5786 2.00000
27 -10.4953 2.00000
28 -10.4224 2.00000
29 -10.3983 2.00000
30 -10.2580 2.00000
31 -9.7878 2.00000
32 -9.1196 2.00000
33 -9.0466 2.00000
34 -9.0031 2.00000
35 -8.9737 2.00000
36 -8.8708 2.00000
37 -8.6293 2.00000
38 -8.5706 2.00000
39 -8.4669 2.00000
40 -8.3768 2.00000
41 -7.5172 2.00000
42 -7.2670 2.00000
43 -7.0777 2.00000
44 -5.9448 2.00000
45 -5.6931 2.00000
46 -4.8534 2.01166
47 -4.5947 1.98024
48 -4.5410 1.77420
49 -4.4781 1.35835
50 -4.4199 0.87556
51 -1.2580 -0.00000
52 -0.4139 -0.00000
53 0.0047 -0.00000
54 0.1094 -0.00000
55 0.1477 -0.00000
56 0.2948 -0.00000
57 0.3580 -0.00000
58 0.5892 -0.00000
59 0.6903 -0.00000
60 0.7284 -0.00000
61 0.8350 -0.00000
62 0.9423 0.00000
63 0.9580 0.00000
64 0.9789 0.00000
65 1.0388 0.00000
66 1.0811 0.00000
67 1.2188 0.00000
68 1.2627 0.00000
69 1.3369 0.00000
70 1.3874 0.00000
71 1.4585 0.00000
72 1.4610 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
-24.927 0.025 -0.001 0.011 -0.001 7.509 -0.012 0.000
0.025 -24.915 0.001 0.007 -0.002 -0.012 7.504 -0.000
-0.001 0.001 -24.921 0.025 0.012 0.000 -0.000 7.507
0.011 0.007 0.025 -24.943 0.038 -0.005 -0.003 -0.012
-0.001 -0.002 0.012 0.038 -24.925 0.001 0.001 -0.006
7.509 -0.012 0.000 -0.005 0.001 2.444 0.005 -0.000
-0.012 7.504 -0.000 -0.003 0.001 0.005 2.446 0.001
0.000 -0.000 7.507 -0.012 -0.006 -0.000 0.001 2.445
-0.005 -0.003 -0.012 7.517 -0.018 0.002 0.001 0.004
0.001 0.001 -0.006 -0.018 7.508 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.001 0.001 0.002 -0.000
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.002 0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.076 -0.001 -0.130 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.002 0.001 -0.138 -0.004 -0.001 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.001 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.042 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.001 0.048 -0.121 0.000
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.089 0.009 -0.101 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.026 0.006 0.031 0.004 0.003 0.001 0.197 -0.005 -0.347 -0.062
-0.004 0.016 -0.001 0.000 0.006 -0.026 0.096 -0.008 0.012 0.034 0.008 -0.003 -0.341 0.014 -0.020 0.111
-0.000 -0.000 0.021 0.003 0.000 0.006 -0.008 0.124 0.029 0.004 0.010 -0.000 0.016 0.479 0.102 -0.003
0.006 0.000 0.003 0.016 0.006 0.031 0.012 0.029 0.079 0.042 0.039 0.006 0.002 0.125 -0.319 0.007
0.003 0.006 0.000 0.006 0.019 0.004 0.034 0.004 0.042 0.117 -0.002 0.000 -0.298 0.038 -0.295 0.102
0.000 0.002 0.000 0.001 0.000 0.003 0.008 0.010 0.039 -0.002 1.688 0.103 -0.026 -0.050 0.018 0.012
0.001 0.001 0.000 0.006 -0.001 0.001 -0.003 -0.000 0.006 0.000 0.103 0.013 -0.003 -0.013 -0.006 0.003
0.076 -0.138 0.020 0.001 -0.089 0.197 -0.341 0.016 0.002 -0.298 -0.026 -0.003 3.997 -0.014 0.068 -1.266
-0.001 -0.004 0.154 0.048 0.009 -0.005 0.014 0.479 0.125 0.038 -0.050 -0.013 -0.014 4.017 0.528 0.013
-0.130 -0.001 0.042 -0.121 -0.101 -0.347 -0.020 0.102 -0.319 -0.295 0.018 -0.006 0.068 0.528 3.902 -0.034
-0.044 0.084 -0.012 0.000 0.054 -0.062 0.111 -0.003 0.007 0.102 0.012 0.003 -1.266 0.013 -0.034 0.425
0.000 0.004 -0.092 -0.027 -0.005 0.006 0.004 -0.153 -0.030 -0.007 0.030 0.006 0.013 -1.282 -0.222 -0.002
0.080 0.001 -0.025 0.075 0.061 0.112 0.009 -0.031 0.102 0.094 -0.002 0.004 -0.034 -0.223 -1.259 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3218.71550 1648.18168 2188.21782 -258.25470 -209.11188 -357.15407
Hartree 4562.23418 3079.04786 3544.53707 -194.38945 -133.07381 -345.06361
E(xc) -385.96588 -386.22344 -385.84339 -0.19308 -0.21547 -0.07922
Local -8852.67495 -5815.09153 -6803.50393 448.12698 338.05884 699.86571
n-local -115.23008 -115.72226 -113.53025 -0.00416 -0.62948 4.82185
augment 192.95529 194.40439 193.11248 0.00365 -0.23110 -0.16244
Kinetic 1364.26798 1378.47866 1359.88687 4.48373 5.06915 -2.78527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5901005 -4.8167764 -5.0154618 -0.2270322 -0.1337484 -0.5570451
in kB -1.7042897 -2.2866163 -2.3809361 -0.1077765 -0.0634929 -0.2644400
external PRESSURE = -2.1239473 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
-----------------------------------------------------------------------------------------------
-.247E+02 -.118E+02 0.212E+02 0.247E+02 0.105E+02 -.226E+02 0.679E-01 0.130E+01 0.139E+01 -.198E-01 -.238E-01 -.796E-02
-.254E+02 -.229E+03 0.731E+02 0.192E+02 0.224E+03 -.634E+02 0.617E+01 0.497E+01 -.978E+01 0.805E-03 -.267E-02 -.358E-02
-.420E+02 0.688E+02 -.237E+03 0.353E+02 -.850E+02 0.233E+03 0.669E+01 0.162E+02 0.385E+01 -.484E-02 0.183E-02 0.132E-02
-.241E+03 0.135E+03 0.766E+02 0.256E+03 -.122E+03 -.677E+02 -.142E+02 -.128E+02 -.882E+01 0.594E-02 -.654E-02 -.397E-02
0.897E+02 -.389E+01 -.333E+02 -.653E+02 0.372E+01 0.219E+02 -.245E+02 0.183E+00 0.113E+02 -.404E-02 0.320E-02 0.931E-02
-.198E+03 -.209E+03 0.167E+02 0.201E+03 0.211E+03 -.166E+02 -.283E+01 -.190E+01 -.157E+00 0.859E-02 0.439E-02 0.170E-02
0.968E+02 -.174E+03 0.212E+03 -.991E+02 0.175E+03 -.215E+03 0.238E+01 -.105E+01 0.288E+01 -.659E-02 0.104E-02 -.671E-02
-.239E+03 0.747E+01 -.171E+03 0.242E+03 -.743E+01 0.172E+03 -.321E+01 -.409E-01 -.910E+00 0.101E-01 -.121E-02 0.341E-02
0.670E+02 -.101E+03 -.252E+03 -.693E+02 0.103E+03 0.254E+03 0.223E+01 -.180E+01 -.221E+01 -.116E-01 0.416E-02 0.639E-02
-.971E+02 0.922E+02 0.261E+03 0.969E+02 -.929E+02 -.265E+03 0.198E+00 0.628E+00 0.331E+01 0.189E-02 -.354E-02 0.565E-03
-.659E+02 0.281E+03 -.445E+02 0.654E+02 -.284E+03 0.457E+02 0.552E+00 0.309E+01 -.123E+01 0.174E-02 -.149E-02 -.345E-02
0.187E+03 -.156E+03 -.682E+01 -.189E+03 0.158E+03 0.608E+01 0.151E+01 -.230E+01 0.740E+00 0.448E-02 -.128E-01 0.709E-02
0.136E+03 0.156E+03 -.137E+03 -.137E+03 -.159E+03 0.138E+03 0.589E+00 0.255E+01 -.124E+01 -.894E-03 0.135E-01 -.428E-02
-.157E+02 -.953E+02 -.272E+01 0.148E+02 0.101E+03 0.309E+01 0.930E+00 -.532E+01 -.358E+00 0.891E-03 0.168E-02 0.255E-03
-.667E+02 -.303E+02 -.474E+02 0.693E+02 0.288E+02 0.522E+02 -.255E+01 0.148E+01 -.472E+01 0.163E-02 0.471E-03 0.821E-03
-.740E+02 -.253E+02 0.554E+02 0.776E+02 0.246E+02 -.593E+02 -.350E+01 0.688E+00 0.395E+01 0.172E-02 0.175E-03 -.540E-03
0.292E+02 -.898E+02 0.221E+02 -.305E+02 0.950E+02 -.215E+02 0.127E+01 -.520E+01 -.575E+00 -.995E-03 0.124E-02 -.690E-03
0.723E+02 -.853E+01 0.498E+02 -.772E+02 0.555E+01 -.502E+02 0.485E+01 0.296E+01 0.361E+00 -.179E-02 -.674E-03 -.490E-03
-.186E+02 -.221E+02 0.917E+02 0.211E+02 0.217E+02 -.964E+02 -.248E+01 0.478E+00 0.467E+01 -.351E-03 -.171E-03 -.158E-02
0.854E+02 0.828E+01 -.160E+02 -.898E+02 -.716E+01 0.204E+02 0.444E+01 -.109E+01 -.437E+01 -.225E-02 0.180E-03 0.218E-02
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.299E-01 0.128E-01 0.332E-01 0.184E-03 0.156E-03 0.626E-03
-.847E+02 0.309E+02 0.369E+01 0.878E+02 -.335E+02 -.758E+01 -.311E+01 0.260E+01 0.390E+01 0.149E-02 -.846E-03 -.521E-03
-.625E+02 -.620E+02 -.391E+02 0.645E+02 0.669E+02 0.397E+02 -.194E+01 -.489E+01 -.626E+00 0.129E-02 0.500E-03 0.620E-03
-.435E+02 0.350E+02 -.822E+02 0.443E+02 -.376E+02 0.869E+02 -.852E+00 0.259E+01 -.467E+01 0.125E-02 -.521E-03 0.994E-03
-.202E+00 0.135E+02 -.973E+02 0.881E+00 -.156E+02 0.102E+03 -.684E+00 0.206E+01 -.495E+01 -.124E-02 0.307E-04 0.157E-02
0.601E+02 -.153E+02 -.425E+02 -.655E+02 0.149E+02 0.412E+02 0.544E+01 0.425E+00 0.128E+01 -.385E-02 -.161E-03 -.121E-03
-.658E+01 -.841E+02 -.473E+02 0.776E+01 0.893E+02 0.476E+02 -.118E+01 -.516E+01 -.310E+00 -.116E-02 0.919E-03 0.109E-02
-.337E+02 -.367E+02 0.758E+02 0.345E+02 0.417E+02 -.781E+02 -.738E+00 -.500E+01 0.228E+01 0.175E-03 -.155E-02 -.175E-03
-.654E+02 0.498E+02 0.550E+02 0.695E+02 -.529E+02 -.566E+02 -.416E+01 0.310E+01 0.163E+01 -.433E-03 0.165E-03 0.332E-03
0.390E+02 0.481E+02 0.724E+02 -.435E+02 -.502E+02 -.745E+02 0.451E+01 0.210E+01 0.210E+01 0.278E-03 -.467E-03 0.284E-03
0.436E+02 0.826E+02 0.158E+02 -.481E+02 -.852E+02 -.173E+02 0.448E+01 0.255E+01 0.154E+01 0.904E-04 -.584E-04 -.412E-03
-.164E+02 0.548E+02 -.703E+02 0.162E+02 -.543E+02 0.759E+02 0.157E+00 -.445E+00 -.558E+01 0.133E-03 -.992E-03 -.607E-03
-.622E+02 0.763E+02 0.912E+01 0.664E+02 -.795E+02 -.104E+02 -.420E+01 0.321E+01 0.123E+01 -.147E-03 0.203E-03 -.184E-03
0.151E+02 -.717E+02 0.314E+02 -.129E+02 0.757E+02 -.346E+02 -.223E+01 -.403E+01 0.323E+01 -.438E-03 -.232E-02 0.181E-02
0.810E+02 -.248E+01 0.268E+02 -.854E+02 0.940E+00 -.291E+02 0.446E+01 0.153E+01 0.226E+01 0.196E-02 -.685E-03 0.167E-02
0.442E+02 -.485E+02 -.598E+02 -.456E+02 0.506E+02 0.644E+02 0.138E+01 -.212E+01 -.461E+01 0.969E-03 -.242E-02 -.840E-03
0.331E+02 0.322E+01 -.823E+02 -.340E+02 -.177E+01 0.873E+02 0.857E+00 -.145E+01 -.497E+01 0.129E-03 0.109E-02 -.230E-02
-.886E+01 0.762E+02 -.260E+02 0.125E+02 -.805E+02 0.260E+02 -.369E+01 0.425E+01 -.250E-01 -.115E-02 0.215E-02 -.287E-03
0.751E+02 0.456E+02 0.204E+01 -.797E+02 -.475E+02 -.382E+01 0.459E+01 0.187E+01 0.175E+01 0.141E-02 0.195E-02 0.410E-03
0.331E+03 0.178E+03 0.278E+03 -.332E+03 -.192E+03 -.310E+03 0.920E+00 0.137E+02 0.315E+02 -.135E-01 0.156E-03 0.811E-02
-----------------------------------------------------------------------------------------------
0.174E+02 -.200E+02 -.251E+02 0.227E-12 0.284E-13 -.568E-13 -.173E+02 0.200E+02 0.251E+02 -.280E-01 -.238E-01 0.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14520 7.24555 7.13446 0.037169 0.002620 -0.007733
8.45913 9.11269 6.32914 0.008244 -0.004164 -0.009599
8.58027 7.20168 9.14764 0.012385 0.007918 -0.014981
9.47077 5.82271 6.40278 0.018909 -0.000253 -0.015376
4.84744 7.25740 8.44600 -0.024252 0.012540 0.022543
9.69278 9.83850 6.53454 0.004179 0.004576 -0.019223
7.65919 9.57428 5.21402 0.026318 0.006207 -0.020375
9.99796 7.22928 9.48530 0.004391 -0.001619 0.007706
7.76974 7.93883 10.10275 -0.008777 0.006712 -0.015752
9.49319 5.73961 4.94805 0.036557 -0.021421 -0.002550
9.30103 4.51529 7.02695 0.024762 -0.010580 0.004006
3.94268 8.34567 8.30546 -0.016688 -0.007226 0.012225
4.36938 6.18457 9.25052 -0.016386 -0.001664 0.001373
9.49545 10.92606 6.60378 0.001866 0.000968 0.013426
10.18346 9.52799 7.46861 0.007702 -0.008525 -0.003781
10.41902 9.69323 5.70622 0.005168 0.019862 0.000562
7.40796 10.64606 5.33747 -0.009519 -0.003020 -0.002593
6.72430 8.99993 5.15222 -0.000827 -0.013100 -0.013712
8.18826 9.47441 4.24217 -0.001958 0.015414 -0.003938
5.72792 6.85253 7.11283 0.014789 0.033131 0.075329
2.84366 5.75684 5.64326 -0.040771 0.023337 0.051801
10.59428 6.72191 8.71215 0.004503 -0.006936 0.008263
10.39690 8.25935 9.61019 0.006450 -0.007756 0.003117
10.16569 6.70223 10.44458 -0.008260 -0.000720 -0.001853
7.92010 7.51450 11.11420 -0.006170 -0.001673 -0.013921
6.70210 7.85461 9.84478 0.010599 0.004470 -0.017396
8.02583 9.01859 10.16259 -0.001232 0.002029 -0.009420
9.63276 6.73976 4.51018 0.016482 0.000722 -0.009259
10.33865 5.10507 4.62442 0.013986 0.001115 -0.005549
8.56662 5.30330 4.52047 0.017465 -0.013182 -0.008582
8.37742 3.99163 6.70341 0.011045 -0.013243 -0.023218
9.26970 4.61650 8.12247 0.009016 -0.016514 -0.021138
10.15745 3.86584 6.76741 0.014766 -0.007297 -0.009428
4.38116 9.13413 7.67731 -0.020066 0.012789 0.013292
2.98745 8.01453 7.83222 -0.014650 -0.010237 -0.015413
3.65163 8.78403 9.28622 -0.043234 -0.014004 0.000733
4.18429 6.50384 10.30086 -0.054923 -0.003215 0.000895
5.09266 5.35652 9.25841 -0.019392 0.006565 0.018824
3.39107 5.79816 8.88140 -0.013592 -0.007097 -0.022118
6.42109 6.66411 6.38766 -0.006056 0.012469 0.052812
-----------------------------------------------------------------------------------
total drift: -0.001921 -0.011623 -0.006518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6052389852 eV
energy without entropy= -204.4963556077 energy(sigma->0) = -204.56894453
d Force = 0.1548739E-02[ 0.149E-02, 0.161E-02] d Energy = 0.1548275E-02 0.464E-06
d Force = 0.1678864E+01[ 0.168E+01, 0.167E+01] d Ewald = 0.1678864E+01 0.211E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.182E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.0735
eigenvalue spectrum of G is 17.5159 17.5159 5.1601 5.5752 5.5752 1.3955 0.8458 0.8458 1.4247 1.4247
0.6206 0.6206 0.8403 0.8711 0.8711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2969511E-02 (-0.1042935E+00)
number of electron 97.9999974 magnetization
augmentation part 10.3333943 magnetization
free energy = -0.204608199979E+03 energy without entropy= -0.204497981049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1010517E-01 (-0.9004250E-02)
number of electron 97.9999974 magnetization
augmentation part 10.3142652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0897
0.0897
free energy = -0.204618305146E+03 energy without entropy= -0.204527662199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1229741E-01 (-0.9460332E-02)
number of electron 97.9999974 magnetization
augmentation part 10.3380523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2587
0.4517 0.0658
free energy = -0.204606007732E+03 energy without entropy= -0.204501354458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4520455E-02 (-0.8702199E-03)
number of electron 97.9999974 magnetization
augmentation part 10.3270684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
0.9822 0.0641 0.1037
free energy = -0.204610528187E+03 energy without entropy= -0.204492930425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1250956E-02 (-0.3204219E-03)
number of electron 97.9999974 magnetization
augmentation part 10.3338090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
1.2472 0.3869 0.0636 0.1012
free energy = -0.204609277231E+03 energy without entropy= -0.204500420718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3349453E-03 (-0.1138362E-03)
number of electron 97.9999974 magnetization
augmentation part 10.3329238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
2.1111 0.9154 0.2431 0.0637 0.1009
free energy = -0.204609612177E+03 energy without entropy= -0.204501498253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4933494E-04 (-0.2956714E-04)
number of electron 97.9999974 magnetization
augmentation part 10.3325174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
2.3349 0.9364 0.9364 0.2447 0.0637 0.1009
free energy = -0.204609661512E+03 energy without entropy= -0.204501349286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3158144E-04 (-0.5205275E-05)
number of electron 97.9999974 magnetization
augmentation part 10.3324210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
2.3422 0.9432 0.9432 0.5935 0.0637 0.1009 0.2448
free energy = -0.204609693093E+03 energy without entropy= -0.204501199113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1213392E-05 (-0.1604116E-05)
number of electron 97.9999974 magnetization
augmentation part 10.3324210 magnetization
free energy = -0.204609694306E+03 energy without entropy= -0.204501132921E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8329 2 -72.8812 3 -72.7585 4 -72.7483 5 -72.9886
6 -58.8236 7 -58.6199 8 -58.6974 9 -58.5765 10 -58.6148
11 -58.5932 12 -58.8055 13 -58.7884 14 -41.4845 15 -41.7150
16 -41.3934 17 -41.3343 18 -41.3455 19 -41.2641 20 -41.9615
21 -39.6133 22 -41.5306 23 -41.3031 24 -41.3734 25 -41.3112
26 -41.3418 27 -41.1939 28 -41.5008 29 -41.3598 30 -41.1752
31 -41.1866 32 -41.4392 33 -41.3675 34 -41.5209 35 -41.6611
36 -41.7556 37 -41.7611 38 -41.4884 39 -41.6445 40 -78.8839
E-fermi : -4.4337 XC(G=0): -1.3707 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6940 2.00000
2 -25.4769 2.00000
3 -25.4387 2.00000
4 -25.2973 2.00000
5 -25.2031 2.00000
6 -22.4994 2.00000
7 -21.9926 2.00000
8 -21.7360 2.00000
9 -21.6347 2.00000
10 -21.5007 2.00000
11 -17.2165 2.00000
12 -17.1291 2.00000
13 -17.0118 2.00000
14 -16.9350 2.00000
15 -14.9025 2.00000
16 -14.4225 2.00000
17 -14.3757 2.00000
18 -14.3595 2.00000
19 -12.3470 2.00000
20 -11.2407 2.00000
21 -11.1286 2.00000
22 -10.9367 2.00000
23 -10.7642 2.00000
24 -10.7163 2.00000
25 -10.6466 2.00000
26 -10.5775 2.00000
27 -10.4960 2.00000
28 -10.4233 2.00000
29 -10.3996 2.00000
30 -10.2596 2.00000
31 -9.7873 2.00000
32 -9.1174 2.00000
33 -9.0457 2.00000
34 -9.0027 2.00000
35 -8.9741 2.00000
36 -8.8707 2.00000
37 -8.6310 2.00000
38 -8.5671 2.00000
39 -8.4683 2.00000
40 -8.3788 2.00000
41 -7.5167 2.00000
42 -7.2689 2.00000
43 -7.0756 2.00000
44 -5.9420 2.00000
45 -5.6938 2.00000
46 -4.8527 2.01163
47 -4.5929 1.97795
48 -4.5403 1.77548
49 -4.4784 1.36810
50 -4.4179 0.86685
51 -1.2531 -0.00000
52 -0.4145 -0.00000
53 0.0045 -0.00000
54 0.1086 -0.00000
55 0.1477 -0.00000
56 0.2937 -0.00000
57 0.3562 -0.00000
58 0.5894 -0.00000
59 0.6896 -0.00000
60 0.7261 -0.00000
61 0.8369 -0.00000
62 0.9403 0.00000
63 0.9575 0.00000
64 0.9771 0.00000
65 1.0373 0.00000
66 1.0800 0.00000
67 1.2174 0.00000
68 1.2580 0.00000
69 1.3363 0.00000
70 1.3883 0.00000
71 1.4572 0.00000
72 1.4606 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
-24.925 0.024 -0.000 0.011 -0.001 7.508 -0.012 0.000
0.024 -24.914 0.001 0.007 -0.002 -0.012 7.503 -0.000
-0.000 0.001 -24.920 0.025 0.012 0.000 -0.000 7.507
0.011 0.007 0.025 -24.941 0.038 -0.005 -0.003 -0.012
-0.001 -0.002 0.012 0.038 -24.923 0.001 0.001 -0.006
7.508 -0.012 0.000 -0.005 0.001 2.445 0.005 -0.000
-0.012 7.503 -0.000 -0.003 0.001 0.005 2.446 0.001
0.000 -0.000 7.507 -0.012 -0.006 -0.000 0.001 2.445
-0.005 -0.003 -0.012 7.516 -0.018 0.002 0.001 0.004
0.001 0.001 -0.006 -0.018 7.507 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.001 0.001 0.002 -0.001
0.000 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.002 0.000 0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.003 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.076 -0.000 -0.129 -0.044
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.002 0.000 -0.138 -0.003 -0.000 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.044 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.001 0.048 -0.121 -0.000
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.090 0.009 -0.103 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.026 0.007 0.031 0.005 0.002 0.001 0.198 -0.004 -0.346 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.026 0.096 -0.008 0.012 0.034 0.008 -0.003 -0.342 0.015 -0.019 0.111
-0.000 -0.000 0.021 0.003 0.000 0.007 -0.008 0.124 0.029 0.003 0.010 -0.000 0.017 0.479 0.105 -0.003
0.006 0.000 0.003 0.016 0.006 0.031 0.012 0.029 0.079 0.042 0.038 0.006 0.004 0.127 -0.318 0.007
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.003 0.042 0.118 -0.002 0.000 -0.298 0.038 -0.298 0.102
0.000 0.002 0.000 0.001 0.000 0.002 0.008 0.010 0.038 -0.002 1.688 0.103 -0.026 -0.050 0.016 0.011
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.000 0.006 0.000 0.103 0.013 -0.003 -0.013 -0.006 0.003
0.076 -0.138 0.020 0.001 -0.090 0.198 -0.342 0.017 0.004 -0.298 -0.026 -0.003 3.999 -0.015 0.064 -1.267
-0.000 -0.003 0.154 0.048 0.009 -0.004 0.015 0.479 0.127 0.038 -0.050 -0.013 -0.015 4.011 0.523 0.013
-0.129 -0.000 0.044 -0.121 -0.103 -0.346 -0.019 0.105 -0.318 -0.298 0.016 -0.006 0.064 0.523 3.913 -0.032
-0.044 0.084 -0.012 -0.000 0.054 -0.062 0.111 -0.003 0.007 0.102 0.011 0.003 -1.267 0.013 -0.032 0.426
0.000 0.004 -0.092 -0.028 -0.005 0.006 0.004 -0.153 -0.031 -0.007 0.030 0.006 0.013 -1.280 -0.221 -0.002
0.080 0.000 -0.026 0.075 0.062 0.112 0.008 -0.031 0.102 0.095 -0.001 0.004 -0.033 -0.221 -1.264 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3221.05809 1645.25627 2184.76789 -261.02387 -210.04168 -359.56746
Hartree 4564.21784 3076.09947 3541.48214 -196.44198 -133.66622 -347.19802
E(xc) -385.96363 -386.22498 -385.84711 -0.19514 -0.21664 -0.07943
Local -8857.11105 -5809.17236 -6796.94776 452.84554 339.57830 704.39465
n-local -115.20553 -115.73400 -113.56915 -0.03312 -0.63531 4.77973
augment 192.96015 194.40474 193.11923 0.01068 -0.23083 -0.15532
Kinetic 1364.33942 1378.43437 1359.87001 4.61339 5.07460 -2.72118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5968528 -4.8286180 -5.0168908 -0.2245001 -0.1377826 -0.5470254
in kB -1.7074951 -2.2922377 -2.3816145 -0.1065745 -0.0654081 -0.2596835
external PRESSURE = -2.1271158 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
-----------------------------------------------------------------------------------------------
-.256E+02 -.104E+02 0.224E+02 0.255E+02 0.911E+01 -.238E+02 0.111E+00 0.128E+01 0.140E+01 -.136E-01 0.416E-01 0.173E-01
-.253E+02 -.228E+03 0.735E+02 0.192E+02 0.223E+03 -.637E+02 0.617E+01 0.499E+01 -.976E+01 -.910E-03 0.272E-02 0.805E-03
-.425E+02 0.685E+02 -.237E+03 0.358E+02 -.846E+02 0.233E+03 0.665E+01 0.161E+02 0.390E+01 0.372E-03 0.512E-02 0.202E-02
-.241E+03 0.135E+03 0.768E+02 0.255E+03 -.122E+03 -.680E+02 -.141E+02 -.128E+02 -.881E+01 0.733E-03 -.680E-03 -.410E-02
0.889E+02 -.440E+01 -.341E+02 -.644E+02 0.428E+01 0.229E+02 -.245E+02 0.118E+00 0.112E+02 -.145E-03 0.458E-02 0.819E-02
-.198E+03 -.209E+03 0.166E+02 0.201E+03 0.211E+03 -.165E+02 -.282E+01 -.190E+01 -.153E+00 -.413E-02 -.107E-02 -.143E-02
0.968E+02 -.174E+03 0.212E+03 -.992E+02 0.175E+03 -.215E+03 0.237E+01 -.106E+01 0.288E+01 0.481E-02 -.559E-03 0.200E-02
-.239E+03 0.760E+01 -.171E+03 0.242E+03 -.756E+01 0.172E+03 -.320E+01 -.371E-01 -.926E+00 -.410E-02 0.129E-02 0.397E-02
0.672E+02 -.101E+03 -.251E+03 -.695E+02 0.103E+03 0.254E+03 0.225E+01 -.180E+01 -.221E+01 0.977E-03 -.428E-03 -.524E-02
-.970E+02 0.921E+02 0.261E+03 0.969E+02 -.928E+02 -.265E+03 0.183E+00 0.633E+00 0.331E+01 0.498E-02 -.605E-03 -.137E-01
-.659E+02 0.281E+03 -.445E+02 0.653E+02 -.284E+03 0.457E+02 0.546E+00 0.309E+01 -.124E+01 0.240E-02 -.123E-01 0.460E-02
0.187E+03 -.156E+03 -.661E+01 -.189E+03 0.158E+03 0.586E+01 0.151E+01 -.230E+01 0.757E+00 -.156E-02 -.158E-02 0.480E-02
0.136E+03 0.157E+03 -.137E+03 -.137E+03 -.159E+03 0.138E+03 0.584E+00 0.257E+01 -.123E+01 -.301E-02 0.392E-02 0.206E-02
-.156E+02 -.953E+02 -.287E+01 0.147E+02 0.101E+03 0.325E+01 0.936E+00 -.531E+01 -.370E+00 -.373E-03 -.646E-03 -.128E-03
-.667E+02 -.303E+02 -.474E+02 0.693E+02 0.288E+02 0.521E+02 -.255E+01 0.149E+01 -.472E+01 -.726E-03 0.299E-03 -.294E-03
-.740E+02 -.254E+02 0.553E+02 0.775E+02 0.248E+02 -.593E+02 -.351E+01 0.677E+00 0.396E+01 -.772E-03 0.146E-03 0.142E-03
0.293E+02 -.898E+02 0.220E+02 -.306E+02 0.950E+02 -.214E+02 0.128E+01 -.520E+01 -.585E+00 0.727E-03 -.565E-03 0.206E-03
0.722E+02 -.839E+01 0.500E+02 -.771E+02 0.542E+01 -.503E+02 0.484E+01 0.297E+01 0.368E+00 0.886E-03 0.397E-03 0.161E-03
-.186E+02 -.223E+02 0.917E+02 0.211E+02 0.218E+02 -.964E+02 -.248E+01 0.465E+00 0.467E+01 0.684E-04 0.117E-03 0.859E-03
0.849E+02 0.800E+01 -.162E+02 -.893E+02 -.688E+01 0.206E+02 0.440E+01 -.109E+01 -.437E+01 0.226E-03 0.600E-03 0.421E-03
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.303E-01 0.128E-01 0.335E-01 -.367E-04 -.165E-03 -.327E-03
-.846E+02 0.309E+02 0.363E+01 0.878E+02 -.336E+02 -.751E+01 -.312E+01 0.260E+01 0.389E+01 -.184E-03 0.846E-03 0.174E-02
-.625E+02 -.620E+02 -.391E+02 0.644E+02 0.669E+02 0.398E+02 -.194E+01 -.489E+01 -.632E+00 -.591E-03 -.355E-03 0.386E-03
-.432E+02 0.350E+02 -.823E+02 0.441E+02 -.376E+02 0.870E+02 -.838E+00 0.259E+01 -.467E+01 -.324E-03 0.620E-03 -.324E-03
-.733E-01 0.135E+02 -.973E+02 0.742E+00 -.156E+02 0.102E+03 -.674E+00 0.206E+01 -.495E+01 0.147E-03 -.190E-03 -.235E-03
0.600E+02 -.153E+02 -.424E+02 -.655E+02 0.148E+02 0.411E+02 0.543E+01 0.432E+00 0.129E+01 0.352E-03 0.144E-03 -.387E-03
-.649E+01 -.841E+02 -.473E+02 0.766E+01 0.893E+02 0.476E+02 -.118E+01 -.517E+01 -.310E+00 0.285E-04 -.222E-03 -.689E-03
-.338E+02 -.367E+02 0.757E+02 0.346E+02 0.417E+02 -.780E+02 -.751E+00 -.500E+01 0.228E+01 0.517E-03 0.108E-02 -.175E-02
-.654E+02 0.499E+02 0.549E+02 0.695E+02 -.530E+02 -.565E+02 -.417E+01 0.311E+01 0.162E+01 0.721E-03 -.274E-03 -.161E-02
0.390E+02 0.479E+02 0.724E+02 -.434E+02 -.500E+02 -.745E+02 0.450E+01 0.209E+01 0.211E+01 -.458E-03 -.543E-03 -.205E-02
0.436E+02 0.826E+02 0.157E+02 -.481E+02 -.852E+02 -.172E+02 0.448E+01 0.255E+01 0.153E+01 -.825E-03 -.199E-02 0.986E-05
-.164E+02 0.547E+02 -.703E+02 0.163E+02 -.542E+02 0.759E+02 0.150E+00 -.449E+00 -.558E+01 0.166E-03 -.936E-03 0.229E-02
-.622E+02 0.762E+02 0.915E+01 0.664E+02 -.794E+02 -.104E+02 -.420E+01 0.321E+01 0.124E+01 0.889E-03 -.177E-02 0.204E-03
0.151E+02 -.717E+02 0.314E+02 -.129E+02 0.757E+02 -.347E+02 -.222E+01 -.403E+01 0.324E+01 -.251E-04 0.157E-03 0.539E-03
0.809E+02 -.231E+01 0.268E+02 -.854E+02 0.765E+00 -.291E+02 0.445E+01 0.154E+01 0.226E+01 0.859E-04 0.198E-03 0.969E-03
0.443E+02 -.485E+02 -.598E+02 -.457E+02 0.506E+02 0.644E+02 0.139E+01 -.212E+01 -.460E+01 -.415E-04 -.470E-03 0.117E-03
0.332E+02 0.330E+01 -.823E+02 -.341E+02 -.186E+01 0.872E+02 0.870E+00 -.145E+01 -.496E+01 -.261E-03 0.454E-03 -.676E-04
-.889E+01 0.762E+02 -.260E+02 0.126E+02 -.805E+02 0.260E+02 -.369E+01 0.426E+01 -.273E-01 -.129E-03 0.132E-03 0.535E-03
0.751E+02 0.456E+02 0.224E+01 -.797E+02 -.475E+02 -.403E+01 0.458E+01 0.186E+01 0.177E+01 -.854E-04 0.572E-03 0.708E-03
0.332E+03 0.178E+03 0.277E+03 -.333E+03 -.191E+03 -.308E+03 0.113E+01 0.137E+02 0.314E+02 -.785E-02 0.102E-01 0.104E-01
-----------------------------------------------------------------------------------------------
0.172E+02 -.199E+02 -.251E+02 0.568E-12 -.199E-12 -.568E-13 -.172E+02 0.199E+02 0.250E+02 -.211E-01 0.499E-01 0.331E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14757 7.24429 7.13240 0.036379 -0.002266 0.001525
8.45989 9.11144 6.32719 0.020338 0.002510 -0.012228
8.58313 7.20268 9.14564 0.003917 0.007004 -0.015949
9.47159 5.82131 6.40001 0.020888 -0.004998 -0.007226
4.84550 7.26013 8.45127 -0.017204 0.006324 0.019396
9.69280 9.83826 6.53395 0.002699 0.002005 -0.011017
7.66011 9.57398 5.21253 0.005225 -0.007353 -0.019055
9.99947 7.22883 9.48747 0.012205 0.002422 -0.005557
7.76966 7.93894 10.09888 -0.007544 0.005293 -0.012894
9.49704 5.73817 4.94552 0.027960 -0.009775 -0.007449
9.30364 4.51393 7.02511 0.020869 -0.010485 -0.008446
3.93891 8.34617 8.30801 -0.028587 -0.014151 0.014900
4.36566 6.18547 9.25231 -0.032317 0.011874 -0.001996
9.49425 10.92541 6.60556 0.002354 0.002204 0.012041
10.18357 9.52633 7.46761 0.007929 -0.007176 -0.006097
10.41932 9.69538 5.70563 0.006517 0.019611 -0.002591
7.40658 10.64484 5.33796 -0.008669 0.002041 -0.002449
6.72576 8.99796 5.14912 0.011370 -0.005398 -0.012803
8.18969 9.47690 4.24082 0.001273 0.015013 -0.006727
5.72798 6.85811 7.12144 0.023648 0.028981 0.065668
2.84234 5.75917 5.64753 -0.042167 0.023710 0.052838
10.59803 6.72115 8.71605 0.000657 -0.005397 0.009720
10.39897 8.25861 9.61354 0.006172 -0.007678 0.002009
10.16406 6.70186 10.44706 -0.007109 -0.005341 0.005490
7.91815 7.51514 11.11085 -0.005345 -0.001338 -0.014384
6.70267 7.85344 9.83841 0.008503 0.004939 -0.017163
8.02426 9.01895 10.15885 -0.000181 0.004662 -0.008574
9.63911 6.73851 4.50816 0.014851 -0.007052 -0.006517
10.34237 5.10269 4.62376 0.016525 -0.000371 -0.006535
8.57095 5.30338 4.51513 0.019282 -0.013487 -0.006218
8.38003 3.98885 6.70312 0.016640 -0.009108 -0.022141
9.27355 4.61585 8.12039 0.008411 -0.016289 -0.015796
10.16042 3.86526 6.76480 0.014455 -0.006740 -0.008397
4.37550 9.13487 7.67923 -0.014841 0.015187 0.010297
2.98430 8.01172 7.83511 -0.009343 -0.007204 -0.015381
3.64634 8.78495 9.28818 -0.044669 -0.011998 -0.000826
4.17777 6.50318 10.30266 -0.054232 -0.005892 0.000456
5.08816 5.35724 9.26066 -0.010693 0.000994 0.017460
3.38768 5.80072 8.87978 -0.007379 -0.008213 -0.020867
6.41889 6.66767 6.39340 -0.018787 0.012934 0.063481
-----------------------------------------------------------------------------------
total drift: -0.007015 -0.010484 0.005336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6096943065 eV
energy without entropy= -204.5011329210 energy(sigma->0) = -204.57350718
d Force = 0.4428033E-02[ 0.432E-02, 0.453E-02] d Energy = 0.4455321E-02-0.273E-04
d Force = 0.4032746E+01[ 0.405E+01, 0.402E+01] d Ewald = 0.4032743E+01 0.350E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.175E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.7202
eigenvalue spectrum of G is 19.4076 19.4076 7.4503 7.4503 6.3646 2.2494 2.2494 0.4729 0.4729 1.2129
1.2129 0.8875 0.8081 0.8081 0.3479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3338740E-02 (-0.1628151E+00)
number of electron 97.9999982 magnetization
augmentation part 10.3338220 magnetization
free energy = -0.204613031833E+03 energy without entropy= -0.204502834145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1592926E-01 (-0.1333794E-01)
number of electron 97.9999983 magnetization
augmentation part 10.3124903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0928
0.0928
free energy = -0.204628961091E+03 energy without entropy= -0.204548111073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1865098E-01 (-0.1467783E-01)
number of electron 97.9999982 magnetization
augmentation part 10.3410301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2205
0.3745 0.0666
free energy = -0.204610310109E+03 energy without entropy= -0.204508093019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6110564E-02 (-0.1539133E-02)
number of electron 97.9999982 magnetization
augmentation part 10.3263421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3838
0.9846 0.0642 0.1024
free energy = -0.204616420673E+03 energy without entropy= -0.204498691278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1473321E-02 (-0.4175190E-03)
number of electron 97.9999982 magnetization
augmentation part 10.3342660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4564
1.2106 0.4498 0.0637 0.1016
free energy = -0.204614947352E+03 energy without entropy= -0.204506407488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4276033E-03 (-0.1555593E-03)
number of electron 97.9999982 magnetization
augmentation part 10.3335252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.0957 0.9273 0.0637 0.1015 0.2442
free energy = -0.204615374955E+03 energy without entropy= -0.204508263800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6243979E-05 (-0.4913960E-04)
number of electron 97.9999982 magnetization
augmentation part 10.3329593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.3273 0.9531 0.9531 0.0637 0.1015 0.2462
free energy = -0.204615381199E+03 energy without entropy= -0.204507828663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6335415E-04 (-0.8673195E-05)
number of electron 97.9999982 magnetization
augmentation part 10.3328501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.3314 0.9612 0.9612 0.6392 0.0637 0.1015 0.2464
free energy = -0.204615444553E+03 energy without entropy= -0.204507629303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3053668E-05 (-0.1899374E-05)
number of electron 97.9999982 magnetization
augmentation part 10.3328501 magnetization
free energy = -0.204615447607E+03 energy without entropy= -0.204507573841E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8316 2 -72.8798 3 -72.7592 4 -72.7493 5 -72.9887
6 -58.8227 7 -58.6195 8 -58.6992 9 -58.5749 10 -58.6168
11 -58.5946 12 -58.8052 13 -58.7883 14 -41.4822 15 -41.7132
16 -41.3919 17 -41.3319 18 -41.3464 19 -41.2631 20 -41.9571
21 -39.6124 22 -41.5337 23 -41.3055 24 -41.3718 25 -41.3114
26 -41.3382 27 -41.1936 28 -41.5034 29 -41.3603 30 -41.1769
31 -41.1877 32 -41.4407 33 -41.3669 34 -41.5197 35 -41.6584
36 -41.7571 37 -41.7597 38 -41.4875 39 -41.6436 40 -78.8814
E-fermi : -4.4328 XC(G=0): -1.3733 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6924 2.00000
2 -25.4753 2.00000
3 -25.4390 2.00000
4 -25.2951 2.00000
5 -25.2023 2.00000
6 -22.4980 2.00000
7 -21.9938 2.00000
8 -21.7343 2.00000
9 -21.6341 2.00000
10 -21.5018 2.00000
11 -17.2150 2.00000
12 -17.1287 2.00000
13 -17.0129 2.00000
14 -16.9370 2.00000
15 -14.9031 2.00000
16 -14.4218 2.00000
17 -14.3753 2.00000
18 -14.3607 2.00000
19 -12.3471 2.00000
20 -11.2422 2.00000
21 -11.1278 2.00000
22 -10.9373 2.00000
23 -10.7647 2.00000
24 -10.7154 2.00000
25 -10.6468 2.00000
26 -10.5767 2.00000
27 -10.4970 2.00000
28 -10.4236 2.00000
29 -10.4005 2.00000
30 -10.2616 2.00000
31 -9.7882 2.00000
32 -9.1154 2.00000
33 -9.0444 2.00000
34 -9.0012 2.00000
35 -8.9742 2.00000
36 -8.8705 2.00000
37 -8.6293 2.00000
38 -8.5672 2.00000
39 -8.4707 2.00000
40 -8.3815 2.00000
41 -7.5163 2.00000
42 -7.2712 2.00000
43 -7.0722 2.00000
44 -5.9399 2.00000
45 -5.6947 2.00000
46 -4.8525 2.01149
47 -4.5914 1.97632
48 -4.5399 1.77782
49 -4.4791 1.38013
50 -4.4156 0.85424
51 -1.2479 -0.00000
52 -0.4150 -0.00000
53 0.0050 -0.00000
54 0.1080 -0.00000
55 0.1474 -0.00000
56 0.2929 -0.00000
57 0.3544 -0.00000
58 0.5899 -0.00000
59 0.6887 -0.00000
60 0.7231 -0.00000
61 0.8375 -0.00000
62 0.9390 0.00000
63 0.9570 0.00000
64 0.9748 0.00000
65 1.0351 0.00000
66 1.0794 0.00000
67 1.2149 0.00000
68 1.2529 0.00000
69 1.3355 0.00000
70 1.3883 0.00000
71 1.4550 0.00000
72 1.4595 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
-24.924 0.024 0.000 0.011 -0.001 7.507 -0.012 0.000
0.024 -24.914 0.001 0.007 -0.002 -0.012 7.503 -0.000
0.000 0.001 -24.920 0.024 0.011 0.000 -0.000 7.506
0.011 0.007 0.024 -24.940 0.037 -0.005 -0.003 -0.011
-0.001 -0.002 0.011 0.037 -24.921 0.001 0.001 -0.006
7.507 -0.012 0.000 -0.005 0.001 2.445 0.005 -0.000
-0.012 7.503 -0.000 -0.003 0.001 0.005 2.447 0.001
0.000 -0.000 7.506 -0.011 -0.006 -0.000 0.001 2.445
-0.005 -0.003 -0.011 7.516 -0.017 0.002 0.001 0.004
0.001 0.001 -0.006 -0.017 7.506 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.000 -0.002 -0.001 -0.006 0.001 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.000 0.000 -0.000 -0.001 -0.005
0.002 0.000 -0.000 0.003 -0.000 0.002 -0.000 -0.001
0.001 0.004 -0.002 0.000 -0.005 -0.001 0.004 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 -0.000 0.001 0.076 0.001 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.002 0.000 -0.138 -0.003 0.000 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.045 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.002 0.049 -0.120 -0.001
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.090 0.010 -0.104 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.027 0.007 0.031 0.005 0.002 0.001 0.199 -0.002 -0.346 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.096 -0.008 0.011 0.034 0.008 -0.003 -0.341 0.016 -0.017 0.111
-0.000 -0.000 0.021 0.003 0.000 0.007 -0.008 0.125 0.029 0.003 0.009 -0.001 0.018 0.480 0.108 -0.004
0.006 0.000 0.003 0.016 0.006 0.031 0.011 0.029 0.079 0.042 0.037 0.006 0.006 0.129 -0.315 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.003 0.042 0.119 -0.001 0.000 -0.298 0.039 -0.301 0.102
-0.000 0.002 0.000 0.001 0.000 0.002 0.008 0.009 0.037 -0.001 1.688 0.103 -0.025 -0.048 0.015 0.011
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.013 -0.003 -0.013 -0.007 0.003
0.076 -0.138 0.020 0.002 -0.090 0.199 -0.341 0.018 0.006 -0.298 -0.025 -0.003 4.000 -0.016 0.059 -1.267
0.001 -0.003 0.154 0.049 0.010 -0.002 0.016 0.480 0.129 0.039 -0.048 -0.013 -0.016 4.007 0.515 0.013
-0.129 0.000 0.045 -0.120 -0.104 -0.346 -0.017 0.108 -0.315 -0.301 0.015 -0.007 0.059 0.515 3.925 -0.030
-0.043 0.084 -0.012 -0.001 0.054 -0.062 0.111 -0.004 0.006 0.102 0.011 0.003 -1.267 0.013 -0.030 0.426
-0.000 0.004 -0.092 -0.028 -0.005 0.005 0.003 -0.154 -0.032 -0.007 0.029 0.006 0.013 -1.278 -0.218 -0.003
0.080 0.000 -0.027 0.075 0.063 0.112 0.008 -0.032 0.101 0.096 -0.000 0.004 -0.031 -0.218 -1.268 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3224.06653 1642.13712 2179.43606 -263.64259 -210.82428 -362.95679
Hartree 4566.62454 3072.87189 3536.89492 -198.45963 -134.24757 -350.07396
E(xc) -385.96003 -386.22555 -385.85178 -0.19676 -0.21757 -0.08008
Local -8862.59552 -5802.76557 -6787.01660 457.41745 340.97943 710.63930
n-local -115.16281 -115.73932 -113.59892 -0.07562 -0.63504 4.72314
augment 192.96619 194.40661 193.12560 0.01995 -0.23277 -0.14617
Kinetic 1364.37902 1378.38112 1359.87941 4.73454 5.04953 -2.65683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5742109 -4.8258392 -5.0234301 -0.2026733 -0.1282717 -0.5514031
in kB -1.6967466 -2.2909186 -2.3847188 -0.0962129 -0.0608930 -0.2617617
external PRESSURE = -2.1241280 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
-----------------------------------------------------------------------------------------------
-.265E+02 -.901E+01 0.243E+02 0.264E+02 0.770E+01 -.257E+02 0.149E+00 0.127E+01 0.138E+01 -.126E-01 0.482E-01 0.181E-01
-.253E+02 -.228E+03 0.740E+02 0.192E+02 0.223E+03 -.643E+02 0.615E+01 0.503E+01 -.972E+01 0.472E-03 0.417E-02 0.386E-03
-.429E+02 0.680E+02 -.236E+03 0.363E+02 -.840E+02 0.232E+03 0.661E+01 0.160E+02 0.396E+01 0.415E-03 0.657E-02 0.181E-03
-.240E+03 0.135E+03 0.770E+02 0.254E+03 -.122E+03 -.682E+02 -.141E+02 -.127E+02 -.880E+01 0.171E-02 -.927E-03 -.498E-02
0.880E+02 -.508E+01 -.350E+02 -.634E+02 0.504E+01 0.239E+02 -.246E+02 0.383E-01 0.111E+02 0.131E-03 0.510E-02 0.836E-02
-.198E+03 -.209E+03 0.165E+02 0.200E+03 0.211E+03 -.164E+02 -.282E+01 -.191E+01 -.153E+00 -.538E-02 -.115E-02 -.242E-02
0.969E+02 -.174E+03 0.212E+03 -.993E+02 0.175E+03 -.215E+03 0.237E+01 -.106E+01 0.288E+01 0.569E-02 -.737E-03 0.195E-02
-.238E+03 0.775E+01 -.172E+03 0.242E+03 -.772E+01 0.173E+03 -.320E+01 -.392E-01 -.929E+00 -.477E-02 0.148E-02 0.296E-02
0.674E+02 -.101E+03 -.251E+03 -.697E+02 0.103E+03 0.253E+03 0.228E+01 -.179E+01 -.221E+01 0.172E-02 -.521E-03 -.693E-02
-.969E+02 0.920E+02 0.261E+03 0.968E+02 -.926E+02 -.264E+03 0.174E+00 0.624E+00 0.331E+01 0.552E-02 -.431E-03 -.159E-01
-.657E+02 0.281E+03 -.444E+02 0.652E+02 -.284E+03 0.457E+02 0.546E+00 0.309E+01 -.123E+01 0.286E-02 -.138E-01 0.412E-02
0.187E+03 -.156E+03 -.637E+01 -.188E+03 0.158E+03 0.561E+01 0.151E+01 -.229E+01 0.771E+00 -.311E-02 -.168E-03 0.486E-02
0.136E+03 0.157E+03 -.136E+03 -.137E+03 -.159E+03 0.137E+03 0.592E+00 0.257E+01 -.121E+01 -.447E-02 0.310E-02 0.283E-02
-.155E+02 -.952E+02 -.305E+01 0.145E+02 0.101E+03 0.345E+01 0.943E+00 -.531E+01 -.385E+00 -.449E-03 -.101E-02 -.286E-03
-.667E+02 -.302E+02 -.474E+02 0.693E+02 0.287E+02 0.521E+02 -.255E+01 0.149E+01 -.472E+01 -.984E-03 0.466E-03 -.665E-03
-.740E+02 -.256E+02 0.553E+02 0.775E+02 0.250E+02 -.593E+02 -.351E+01 0.661E+00 0.396E+01 -.116E-02 0.205E-03 0.238E-03
0.295E+02 -.897E+02 0.219E+02 -.308E+02 0.949E+02 -.213E+02 0.129E+01 -.520E+01 -.596E+00 0.898E-03 -.778E-03 0.200E-03
0.722E+02 -.820E+01 0.501E+02 -.770E+02 0.521E+01 -.504E+02 0.484E+01 0.298E+01 0.374E+00 0.116E-02 0.539E-03 0.278E-04
-.186E+02 -.224E+02 0.916E+02 0.211E+02 0.220E+02 -.963E+02 -.249E+01 0.448E+00 0.467E+01 0.420E-04 0.636E-04 0.107E-02
0.844E+02 0.758E+01 -.166E+02 -.888E+02 -.645E+01 0.210E+02 0.438E+01 -.111E+01 -.437E+01 0.548E-03 0.622E-03 0.205E-04
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.306E-01 0.129E-01 0.338E-01 0.782E-04 -.262E-03 -.689E-03
-.846E+02 0.310E+02 0.354E+01 0.877E+02 -.336E+02 -.742E+01 -.313E+01 0.260E+01 0.388E+01 -.254E-03 0.978E-03 0.172E-02
-.624E+02 -.619E+02 -.392E+02 0.644E+02 0.668E+02 0.399E+02 -.195E+01 -.489E+01 -.640E+00 -.612E-03 -.264E-03 0.240E-03
-.430E+02 0.351E+02 -.824E+02 0.438E+02 -.377E+02 0.870E+02 -.817E+00 0.259E+01 -.467E+01 -.272E-03 0.599E-03 -.330E-03
0.667E-01 0.135E+02 -.973E+02 0.592E+00 -.155E+02 0.102E+03 -.665E+00 0.206E+01 -.495E+01 0.246E-03 -.223E-03 -.174E-03
0.599E+02 -.152E+02 -.423E+02 -.654E+02 0.148E+02 0.409E+02 0.543E+01 0.438E+00 0.131E+01 0.654E-03 0.269E-03 -.494E-03
-.638E+01 -.842E+02 -.473E+02 0.754E+01 0.893E+02 0.476E+02 -.117E+01 -.517E+01 -.311E+00 0.127E-03 -.920E-04 -.920E-03
-.340E+02 -.367E+02 0.756E+02 0.347E+02 0.417E+02 -.779E+02 -.765E+00 -.500E+01 0.228E+01 0.483E-03 0.124E-02 -.196E-02
-.653E+02 0.499E+02 0.548E+02 0.695E+02 -.530E+02 -.564E+02 -.416E+01 0.311E+01 0.161E+01 0.697E-03 -.229E-03 -.180E-02
0.390E+02 0.478E+02 0.725E+02 -.434E+02 -.499E+02 -.746E+02 0.450E+01 0.209E+01 0.212E+01 -.519E-03 -.502E-03 -.235E-02
0.436E+02 0.826E+02 0.156E+02 -.481E+02 -.851E+02 -.172E+02 0.448E+01 0.256E+01 0.152E+01 -.797E-03 -.217E-02 -.154E-03
-.165E+02 0.546E+02 -.703E+02 0.163E+02 -.542E+02 0.758E+02 0.144E+00 -.450E+00 -.558E+01 0.260E-03 -.106E-02 0.239E-02
-.622E+02 0.761E+02 0.917E+01 0.664E+02 -.794E+02 -.104E+02 -.420E+01 0.320E+01 0.124E+01 0.924E-03 -.192E-02 0.884E-04
0.151E+02 -.716E+02 0.315E+02 -.129E+02 0.757E+02 -.347E+02 -.222E+01 -.404E+01 0.324E+01 -.282E-04 0.523E-03 0.323E-03
0.808E+02 -.214E+01 0.269E+02 -.852E+02 0.573E+00 -.291E+02 0.444E+01 0.156E+01 0.226E+01 -.110E-03 0.411E-03 0.996E-03
0.443E+02 -.485E+02 -.597E+02 -.458E+02 0.506E+02 0.643E+02 0.140E+01 -.212E+01 -.460E+01 -.255E-03 -.258E-03 0.195E-03
0.333E+02 0.344E+01 -.822E+02 -.343E+02 -.201E+01 0.871E+02 0.887E+00 -.143E+01 -.496E+01 -.480E-03 0.419E-03 0.211E-03
-.895E+01 0.762E+02 -.260E+02 0.126E+02 -.804E+02 0.260E+02 -.369E+01 0.426E+01 -.314E-01 -.128E-03 -.188E-03 0.618E-03
0.750E+02 0.456E+02 0.250E+01 -.796E+02 -.475E+02 -.432E+01 0.458E+01 0.186E+01 0.179E+01 -.293E-03 0.478E-03 0.854E-03
0.333E+03 0.177E+03 0.275E+03 -.334E+03 -.191E+03 -.306E+03 0.135E+01 0.137E+02 0.314E+02 -.821E-02 0.972E-02 0.114E-01
-----------------------------------------------------------------------------------------------
0.170E+02 -.198E+02 -.250E+02 0.000E+00 0.853E-13 -.284E-12 -.170E+02 0.198E+02 0.250E+02 -.203E-01 0.585E-01 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15094 7.24291 7.12979 0.031386 0.002967 0.003141
8.46190 9.11030 6.32452 0.012840 -0.004151 -0.015591
8.58609 7.20405 9.14290 0.006669 0.006445 -0.013907
9.47352 5.81969 6.39710 0.021401 -0.003190 -0.010297
4.84254 7.26321 8.45792 -0.018422 0.010700 0.020557
9.69335 9.83847 6.53321 0.009292 0.006668 -0.007394
7.66110 9.57351 5.21071 0.013439 -0.001417 -0.017129
10.00126 7.22836 9.48924 0.007657 -0.004467 0.006716
7.76940 7.93911 10.09420 -0.003082 0.008329 -0.014068
9.50179 5.73657 4.94258 0.029591 -0.018822 -0.004862
9.30680 4.51242 7.02258 0.026700 -0.012609 -0.006032
3.93367 8.34679 8.31122 -0.030364 -0.014433 0.013225
4.36046 6.18642 9.25443 -0.027948 0.012525 0.010472
9.49323 10.92524 6.60779 0.002603 0.000078 0.010866
10.18441 9.52487 7.46633 0.006890 -0.005921 -0.009083
10.42045 9.69885 5.70483 0.006207 0.019899 -0.003133
7.40499 10.64362 5.33854 -0.007687 -0.001498 -0.003027
6.72817 8.99569 5.14588 0.006920 -0.008461 -0.012193
8.19134 9.48002 4.23897 -0.000080 0.014637 -0.005783
5.72869 6.86421 7.13179 0.018559 0.027429 0.070357
2.83941 5.76267 5.65449 -0.044228 0.024338 0.054512
10.60187 6.72003 8.72010 0.001906 -0.007150 0.004788
10.40141 8.25755 9.61694 0.007308 -0.004638 0.000820
10.16191 6.70110 10.44971 -0.007254 -0.001229 -0.002639
7.91598 7.51567 11.10657 -0.005491 -0.001201 -0.013611
6.70320 7.85228 9.83086 0.005793 0.005359 -0.016241
8.02245 9.01954 10.15448 -0.000663 0.003047 -0.007648
9.64637 6.73651 4.50561 0.014216 -0.001655 -0.008507
10.34703 5.09984 4.62290 0.015433 0.001478 -0.006512
8.57625 5.30281 4.50978 0.020253 -0.012841 -0.004864
8.38353 3.98621 6.70191 0.013455 -0.009882 -0.024124
9.27784 4.61465 8.11787 0.007124 -0.016316 -0.015518
10.16410 3.86445 6.76175 0.011656 -0.005132 -0.007495
4.36920 9.13575 7.68200 -0.014212 0.013868 0.011440
2.98047 8.00888 7.83760 -0.008277 -0.006972 -0.017301
3.63852 8.78642 9.29026 -0.045894 -0.012458 -0.001393
4.16875 6.50144 10.30524 -0.053406 -0.007936 -0.008381
5.08312 5.35826 9.26361 -0.010892 0.003361 0.016414
3.38384 5.80255 8.87766 -0.010605 -0.010390 -0.024189
6.41634 6.67080 6.40127 -0.008792 0.011641 0.057612
-----------------------------------------------------------------------------------
total drift: -0.002625 -0.011520 0.010622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6154476066 eV
energy without entropy= -204.5075738406 energy(sigma->0) = -204.57948968
d Force = 0.5719434E-02[ 0.568E-02, 0.576E-02] d Energy = 0.5753300E-02-0.339E-04
d Force = 0.5442563E+01[ 0.547E+01, 0.542E+01] d Ewald = 0.5442559E+01 0.333E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.174E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5348
eigenvalue spectrum of G is 24.2914 24.2914 8.5460 8.5460 6.8721 2.3010 2.3010 0.4607 0.4607 1.0784
1.0784 0.9683 0.9683 0.4773 0.3811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3372702E-02 (-0.8638754E-01)
number of electron 97.9999991 magnetization
augmentation part 10.3336686 magnetization
free energy = -0.204618817255E+03 energy without entropy= -0.204510147834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7587498E-02 (-0.6758742E-02)
number of electron 97.9999991 magnetization
augmentation part 10.3207228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0973
0.0973
free energy = -0.204626404753E+03 energy without entropy= -0.204536987962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8955495E-02 (-0.7518781E-02)
number of electron 97.9999991 magnetization
augmentation part 10.3394081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2094
0.3513 0.0675
free energy = -0.204617449258E+03 energy without entropy= -0.204514134168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3209009E-02 (-0.9440932E-03)
number of electron 97.9999991 magnetization
augmentation part 10.3281157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3743
0.9556 0.0642 0.1032
free energy = -0.204620658267E+03 energy without entropy= -0.204506773547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6957980E-03 (-0.1973967E-03)
number of electron 97.9999991 magnetization
augmentation part 10.3339662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
1.1613 0.5222 0.1026 0.0636
free energy = -0.204619962469E+03 energy without entropy= -0.204512826974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2572504E-03 (-0.8027236E-04)
number of electron 97.9999991 magnetization
augmentation part 10.3336415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
2.0357 0.9145 0.0637 0.1025 0.2515
free energy = -0.204620219719E+03 energy without entropy= -0.204513714552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8207451E-05 (-0.2941946E-04)
number of electron 97.9999991 magnetization
augmentation part 10.3333098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.2427 0.9083 0.6347 0.0637 0.1025 0.2506
free energy = -0.204620211512E+03 energy without entropy= -0.204513252774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3716148E-04 (-0.2775535E-04)
number of electron 97.9999991 magnetization
augmentation part 10.3330942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.3350 0.9296 0.9296 0.0637 0.1025 0.2489 0.2802
free energy = -0.204620248673E+03 energy without entropy= -0.204513659281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.9124221E-05 (-0.7802078E-05)
number of electron 97.9999991 magnetization
augmentation part 10.3330942 magnetization
free energy = -0.204620239549E+03 energy without entropy= -0.204513332088E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8300 2 -72.8795 3 -72.7602 4 -72.7481 5 -72.9896
6 -58.8220 7 -58.6194 8 -58.6994 9 -58.5737 10 -58.6176
11 -58.5948 12 -58.8060 13 -58.7886 14 -41.4812 15 -41.7115
16 -41.3926 17 -41.3306 18 -41.3439 19 -41.2649 20 -41.9504
21 -39.6116 22 -41.5355 23 -41.3053 24 -41.3737 25 -41.3108
26 -41.3367 27 -41.1935 28 -41.5043 29 -41.3604 30 -41.1782
31 -41.1883 32 -41.4421 33 -41.3697 34 -41.5210 35 -41.6562
36 -41.7576 37 -41.7617 38 -41.4848 39 -41.6432 40 -78.8778
E-fermi : -4.4323 XC(G=0): -1.3732 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6910 2.00000
2 -25.4732 2.00000
3 -25.4385 2.00000
4 -25.2928 2.00000
5 -25.2012 2.00000
6 -22.4965 2.00000
7 -21.9964 2.00000
8 -21.7323 2.00000
9 -21.6332 2.00000
10 -21.5016 2.00000
11 -17.2148 2.00000
12 -17.1285 2.00000
13 -17.0135 2.00000
14 -16.9377 2.00000
15 -14.9032 2.00000
16 -14.4217 2.00000
17 -14.3756 2.00000
18 -14.3614 2.00000
19 -12.3464 2.00000
20 -11.2447 2.00000
21 -11.1266 2.00000
22 -10.9384 2.00000
23 -10.7656 2.00000
24 -10.7161 2.00000
25 -10.6474 2.00000
26 -10.5762 2.00000
27 -10.4974 2.00000
28 -10.4239 2.00000
29 -10.4010 2.00000
30 -10.2619 2.00000
31 -9.7879 2.00000
32 -9.1142 2.00000
33 -9.0443 2.00000
34 -9.0012 2.00000
35 -8.9744 2.00000
36 -8.8705 2.00000
37 -8.6288 2.00000
38 -8.5659 2.00000
39 -8.4718 2.00000
40 -8.3828 2.00000
41 -7.5160 2.00000
42 -7.2726 2.00000
43 -7.0687 2.00000
44 -5.9375 2.00000
45 -5.6952 2.00000
46 -4.8526 2.01136
47 -4.5905 1.97536
48 -4.5398 1.77986
49 -4.4804 1.39447
50 -4.4132 0.83896
51 -1.2438 -0.00000
52 -0.4146 -0.00000
53 0.0059 -0.00000
54 0.1077 -0.00000
55 0.1476 -0.00000
56 0.2935 -0.00000
57 0.3534 -0.00000
58 0.5909 -0.00000
59 0.6895 -0.00000
60 0.7232 -0.00000
61 0.8396 -0.00000
62 0.9393 0.00000
63 0.9576 0.00000
64 0.9743 0.00000
65 1.0350 0.00000
66 1.0793 0.00000
67 1.2130 0.00000
68 1.2516 0.00000
69 1.3358 0.00000
70 1.3893 0.00000
71 1.4549 0.00000
72 1.4599 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
-24.922 0.023 0.000 0.011 -0.001 7.507 -0.012 0.000
0.023 -24.913 0.001 0.007 -0.001 -0.012 7.502 -0.000
0.000 0.001 -24.919 0.024 0.011 0.000 -0.000 7.506
0.011 0.007 0.024 -24.939 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.011 0.037 -24.919 0.001 0.001 -0.005
7.507 -0.012 0.000 -0.005 0.001 2.445 0.005 -0.000
-0.012 7.502 -0.000 -0.003 0.001 0.005 2.447 0.001
0.000 -0.000 7.506 -0.011 -0.005 -0.000 0.001 2.446
-0.005 -0.003 -0.011 7.515 -0.017 0.002 0.001 0.004
0.001 0.001 -0.005 -0.017 7.505 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.001
-0.000 -0.002 -0.001 -0.006 0.001 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.001 -0.004
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.003 -0.002 0.000 -0.005 -0.001 0.004 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 -0.000 0.001 0.075 0.001 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.002 0.000 -0.138 -0.002 0.001 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.155 0.046 -0.012
0.001 -0.000 0.000 2.004 0.000 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.002 0.049 -0.119 -0.001
0.001 0.001 -0.000 0.000 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.090 0.010 -0.106 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.027 0.006 0.031 0.005 0.002 0.001 0.198 -0.001 -0.346 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.096 -0.008 0.011 0.034 0.008 -0.003 -0.341 0.018 -0.016 0.111
-0.000 -0.000 0.021 0.003 0.000 0.006 -0.008 0.125 0.029 0.002 0.009 -0.001 0.018 0.481 0.111 -0.004
0.006 0.000 0.003 0.016 0.006 0.031 0.011 0.029 0.078 0.042 0.037 0.006 0.007 0.130 -0.313 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.002 0.042 0.119 -0.001 0.000 -0.298 0.040 -0.303 0.102
-0.000 0.002 0.000 0.001 0.000 0.002 0.008 0.009 0.037 -0.001 1.687 0.103 -0.025 -0.046 0.013 0.011
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.013 -0.003 -0.012 -0.007 0.003
0.075 -0.138 0.020 0.002 -0.090 0.198 -0.341 0.018 0.007 -0.298 -0.025 -0.003 3.999 -0.018 0.058 -1.267
0.001 -0.002 0.155 0.049 0.010 -0.001 0.018 0.481 0.130 0.040 -0.046 -0.012 -0.018 4.004 0.509 0.014
-0.129 0.001 0.046 -0.119 -0.106 -0.346 -0.016 0.111 -0.313 -0.303 0.013 -0.007 0.058 0.509 3.934 -0.030
-0.043 0.084 -0.012 -0.001 0.054 -0.062 0.111 -0.004 0.006 0.102 0.011 0.003 -1.267 0.014 -0.030 0.426
-0.001 0.003 -0.092 -0.028 -0.005 0.005 0.003 -0.154 -0.032 -0.008 0.028 0.006 0.014 -1.277 -0.215 -0.003
0.079 -0.000 -0.028 0.074 0.064 0.112 0.007 -0.033 0.101 0.097 0.001 0.004 -0.030 -0.215 -1.272 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3226.96027 1640.06181 2175.24588 -265.12643 -211.68677 -365.87339
Hartree 4569.06759 3070.81944 3533.15201 -199.53382 -134.96923 -352.46418
E(xc) -385.96013 -386.22858 -385.85679 -0.19771 -0.21819 -0.08112
Local -8867.99055 -5798.60757 -6779.05223 459.91999 342.58706 715.92796
n-local -115.12776 -115.74608 -113.63700 -0.09086 -0.64379 4.68521
augment 192.96773 194.40810 193.12895 0.02372 -0.23324 -0.14091
Kinetic 1364.42264 1378.34447 1359.90849 4.80619 5.04866 -2.60302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5523347 -4.8405369 -5.0028169 -0.1989171 -0.1154867 -0.5494465
in kB -1.6863615 -2.2978959 -2.3749333 -0.0944297 -0.0548237 -0.2608328
external PRESSURE = -2.1197302 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
-----------------------------------------------------------------------------------------------
-.273E+02 -.816E+01 0.259E+02 0.271E+02 0.690E+01 -.273E+02 0.186E+00 0.127E+01 0.136E+01 0.241E-03 -.602E-02 0.135E-03
-.253E+02 -.227E+03 0.744E+02 0.192E+02 0.222E+03 -.647E+02 0.614E+01 0.505E+01 -.970E+01 0.431E-02 -.102E-02 -.485E-02
-.431E+02 0.677E+02 -.236E+03 0.365E+02 -.836E+02 0.232E+03 0.659E+01 0.159E+02 0.400E+01 0.222E-02 0.171E-02 -.287E-02
-.239E+03 0.135E+03 0.770E+02 0.253E+03 -.122E+03 -.682E+02 -.141E+02 -.127E+02 -.880E+01 0.892E-02 -.476E-02 -.572E-02
0.873E+02 -.558E+01 -.357E+02 -.627E+02 0.561E+01 0.248E+02 -.246E+02 -.180E-01 0.110E+02 -.603E-03 0.255E-02 0.551E-02
-.197E+03 -.209E+03 0.164E+02 0.200E+03 0.211E+03 -.163E+02 -.281E+01 -.191E+01 -.151E+00 0.427E-02 0.203E-02 -.136E-02
0.970E+02 -.173E+03 0.212E+03 -.993E+02 0.175E+03 -.215E+03 0.237E+01 -.106E+01 0.288E+01 0.484E-03 0.934E-03 -.598E-02
-.238E+03 0.787E+01 -.172E+03 0.241E+03 -.783E+01 0.173E+03 -.320E+01 -.315E-01 -.935E+00 0.204E-02 -.162E-02 0.640E-03
0.675E+02 -.101E+03 -.251E+03 -.698E+02 0.103E+03 0.253E+03 0.230E+01 -.179E+01 -.220E+01 -.113E-02 0.122E-02 -.135E-02
-.968E+02 0.919E+02 0.261E+03 0.967E+02 -.925E+02 -.264E+03 0.166E+00 0.624E+00 0.330E+01 0.434E-02 -.316E-02 0.355E-03
-.656E+02 0.281E+03 -.444E+02 0.651E+02 -.284E+03 0.456E+02 0.543E+00 0.310E+01 -.123E+01 0.470E-02 -.159E-02 -.450E-02
0.187E+03 -.156E+03 -.611E+01 -.188E+03 0.158E+03 0.534E+01 0.151E+01 -.229E+01 0.787E+00 -.360E-02 0.140E-03 0.305E-02
0.136E+03 0.157E+03 -.136E+03 -.137E+03 -.159E+03 0.137E+03 0.602E+00 0.257E+01 -.120E+01 -.430E-02 0.742E-03 0.247E-02
-.154E+02 -.952E+02 -.319E+01 0.144E+02 0.101E+03 0.360E+01 0.948E+00 -.531E+01 -.396E+00 0.479E-03 0.322E-03 -.205E-03
-.667E+02 -.301E+02 -.474E+02 0.693E+02 0.286E+02 0.521E+02 -.254E+01 0.150E+01 -.471E+01 0.527E-03 0.219E-03 -.884E-04
-.740E+02 -.257E+02 0.553E+02 0.775E+02 0.251E+02 -.592E+02 -.351E+01 0.650E+00 0.396E+01 0.247E-03 0.649E-04 -.192E-03
0.296E+02 -.897E+02 0.218E+02 -.309E+02 0.949E+02 -.212E+02 0.130E+01 -.519E+01 -.603E+00 0.133E-03 0.384E-03 -.657E-03
0.721E+02 -.806E+01 0.501E+02 -.769E+02 0.508E+01 -.505E+02 0.483E+01 0.298E+01 0.377E+00 -.187E-03 -.261E-03 -.909E-03
-.186E+02 -.225E+02 0.916E+02 0.211E+02 0.221E+02 -.963E+02 -.249E+01 0.437E+00 0.468E+01 0.393E-04 -.953E-04 -.451E-03
0.840E+02 0.734E+01 -.169E+02 -.883E+02 -.620E+01 0.213E+02 0.434E+01 -.112E+01 -.438E+01 0.128E-02 -.367E-03 -.104E-02
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.310E-01 0.131E-01 0.343E-01 0.309E-03 -.500E-03 -.104E-02
-.846E+02 0.311E+02 0.349E+01 0.877E+02 -.337E+02 -.737E+01 -.313E+01 0.261E+01 0.388E+01 0.108E-03 -.222E-03 0.138E-03
-.624E+02 -.619E+02 -.393E+02 0.644E+02 0.668E+02 0.399E+02 -.195E+01 -.488E+01 -.642E+00 0.243E-03 -.329E-03 0.170E-03
-.428E+02 0.351E+02 -.824E+02 0.436E+02 -.377E+02 0.871E+02 -.807E+00 0.259E+01 -.468E+01 0.396E-03 -.901E-04 -.175E-03
0.156E+00 0.135E+02 -.973E+02 0.497E+00 -.155E+02 0.102E+03 -.658E+00 0.206E+01 -.495E+01 0.444E-04 -.217E-03 0.614E-03
0.599E+02 -.152E+02 -.422E+02 -.653E+02 0.147E+02 0.408E+02 0.543E+01 0.442E+00 0.132E+01 0.109E-03 0.203E-03 0.166E-04
-.632E+01 -.842E+02 -.472E+02 0.749E+01 0.894E+02 0.476E+02 -.117E+01 -.517E+01 -.312E+00 -.264E-04 0.319E-03 -.101E-03
-.340E+02 -.367E+02 0.756E+02 0.348E+02 0.417E+02 -.778E+02 -.768E+00 -.500E+01 0.228E+01 0.411E-03 -.979E-03 -.496E-04
-.653E+02 0.499E+02 0.547E+02 0.695E+02 -.530E+02 -.563E+02 -.416E+01 0.311E+01 0.161E+01 -.507E-03 0.268E-03 0.447E-03
0.390E+02 0.477E+02 0.724E+02 -.434E+02 -.498E+02 -.746E+02 0.450E+01 0.209E+01 0.213E+01 0.567E-03 -.345E-03 -.173E-03
0.436E+02 0.825E+02 0.157E+02 -.481E+02 -.851E+02 -.172E+02 0.448E+01 0.256E+01 0.153E+01 0.633E-03 -.318E-03 -.648E-03
-.165E+02 0.546E+02 -.703E+02 0.163E+02 -.541E+02 0.758E+02 0.144E+00 -.451E+00 -.558E+01 0.679E-03 -.425E-03 -.303E-03
-.622E+02 0.761E+02 0.918E+01 0.664E+02 -.793E+02 -.104E+02 -.421E+01 0.320E+01 0.124E+01 -.886E-04 0.378E-03 -.465E-03
0.150E+02 -.717E+02 0.315E+02 -.128E+02 0.757E+02 -.347E+02 -.221E+01 -.404E+01 0.324E+01 -.257E-03 0.541E-03 0.809E-05
0.807E+02 -.203E+01 0.270E+02 -.851E+02 0.451E+00 -.293E+02 0.443E+01 0.157E+01 0.227E+01 -.288E-03 0.348E-03 0.707E-03
0.444E+02 -.484E+02 -.596E+02 -.459E+02 0.505E+02 0.642E+02 0.141E+01 -.212E+01 -.459E+01 -.456E-03 -.110E-04 0.402E-03
0.335E+02 0.352E+01 -.821E+02 -.344E+02 -.210E+01 0.871E+02 0.906E+00 -.142E+01 -.496E+01 -.545E-03 0.138E-03 0.499E-03
-.900E+01 0.761E+02 -.260E+02 0.127E+02 -.804E+02 0.261E+02 -.369E+01 0.426E+01 -.388E-01 0.278E-04 -.667E-03 0.354E-03
0.749E+02 0.456E+02 0.275E+01 -.795E+02 -.475E+02 -.458E+01 0.457E+01 0.186E+01 0.181E+01 -.331E-03 0.117E-03 0.752E-03
0.333E+03 0.177E+03 0.274E+03 -.335E+03 -.191E+03 -.305E+03 0.155E+01 0.138E+02 0.313E+02 -.287E-02 0.137E-02 0.102E-01
-----------------------------------------------------------------------------------------------
0.168E+02 -.197E+02 -.248E+02 0.568E-13 -.142E-12 0.512E-12 -.168E+02 0.197E+02 0.249E+02 0.226E-01 -.898E-02 -.664E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15349 7.24228 7.12815 0.026258 0.010915 0.008455
8.46355 9.10973 6.32248 0.012772 -0.005896 -0.014200
8.58769 7.20498 9.14125 0.009437 0.007053 -0.014825
9.47570 5.81883 6.39532 0.019994 -0.012079 -0.002414
4.84054 7.26521 8.46222 -0.015410 0.011861 0.021326
9.69414 9.83886 6.53250 0.009385 0.005118 -0.000464
7.66227 9.57353 5.20931 0.000819 -0.005483 -0.011845
10.00224 7.22781 9.48992 0.002746 0.003911 0.007180
7.76915 7.93943 10.09137 0.005561 0.004600 -0.014505
9.50521 5.73536 4.94098 0.029204 -0.018103 -0.009744
9.30929 4.51111 7.02095 0.022546 0.000961 -0.007948
3.93022 8.34675 8.31252 -0.037646 -0.014309 0.021549
4.35672 6.18700 9.25531 -0.016654 0.001825 0.011341
9.49301 10.92529 6.60944 0.001762 -0.000126 0.009691
10.18529 9.52394 7.46530 0.005916 -0.004699 -0.012619
10.42161 9.70160 5.70428 0.008211 0.019169 -0.006904
7.40423 10.64305 5.33869 -0.006114 -0.002296 -0.002476
6.72981 8.99451 5.14373 0.014085 -0.004687 -0.011607
8.19238 9.48237 4.23753 0.003475 0.013388 -0.010358
5.73004 6.86813 7.14126 0.011659 0.027745 0.072479
2.83527 5.76666 5.66306 -0.046604 0.025237 0.056810
10.60350 6.71910 8.72177 0.004715 -0.009485 0.001338
10.40293 8.25680 9.61817 0.007838 -0.007031 0.001083
10.16077 6.70054 10.45053 -0.005733 -0.003354 0.001734
7.91448 7.51595 11.10393 -0.005494 -0.000251 -0.013689
6.70348 7.85200 9.82647 0.001481 0.004919 -0.017920
8.02145 9.02001 10.15198 -0.000227 0.003190 -0.007372
9.65042 6.73516 4.50399 0.014309 -0.000647 -0.010009
10.35056 5.09830 4.62202 0.014824 0.002791 -0.005695
8.58004 5.30166 4.50739 0.019259 -0.013574 -0.006196
8.38617 3.98483 6.70015 0.012869 -0.010885 -0.024159
9.28022 4.61339 8.11619 0.006881 -0.016161 -0.014050
10.16665 3.86366 6.76016 0.017319 -0.008780 -0.009321
4.36526 9.13665 7.68441 -0.010741 0.015693 0.008930
2.97853 8.00653 7.83691 -0.005629 -0.007818 -0.018827
3.63182 8.78576 9.29109 -0.047292 -0.013113 -0.007527
4.16096 6.50031 10.30579 -0.054749 -0.007803 -0.006370
5.08005 5.35905 9.26600 -0.015736 0.011125 0.016204
3.38177 5.80288 8.87445 -0.013477 -0.011380 -0.027786
6.41476 6.67272 6.40814 -0.001821 0.008461 0.050711
-----------------------------------------------------------------------------------
total drift: -0.002402 -0.010855 0.012949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6202395490 eV
energy without entropy= -204.5133320883 energy(sigma->0) = -204.58460373
d Force = 0.4775933E-02[ 0.475E-02, 0.480E-02] d Energy = 0.4791942E-02-0.160E-04
d Force = 0.3371732E+01[ 0.339E+01, 0.336E+01] d Ewald = 0.3371730E+01 0.249E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.176E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5493
eigenvalue spectrum of G is 25.4067 25.4067 7.9985 7.9985 6.5658 2.3747 2.3747 1.0684 1.0684 0.9814
0.9814 0.1084 0.3815 0.3815 0.1431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2564586E-03 (-0.1398071E-02)
number of electron 97.9999991 magnetization
augmentation part 10.3329541 magnetization
free energy = -0.204619992215E+03 energy without entropy= -0.204513259827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1655414E-03 (-0.1816448E-03)
number of electron 97.9999991 magnetization
augmentation part 10.3360024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0811
0.0811
free energy = -0.204620157756E+03 energy without entropy= -0.204512768134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2882409E-03 (-0.1814097E-03)
number of electron 97.9999991 magnetization
augmentation part 10.3326408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2673
0.4703 0.0644
free energy = -0.204619869515E+03 energy without entropy= -0.204512589889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1428152E-03 (-0.9095603E-05)
number of electron 97.9999991 magnetization
augmentation part 10.3334118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3660
0.8614 0.0638 0.1728
free energy = -0.204620012330E+03 energy without entropy= -0.204513844226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7036280E-05 (-0.4448352E-05)
number of electron 97.9999991 magnetization
augmentation part 10.3334118 magnetization
free energy = -0.204620019367E+03 energy without entropy= -0.204512513284E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8295 2 -72.8759 3 -72.7622 4 -72.7462 5 -72.9908
6 -58.8218 7 -58.6188 8 -58.6994 9 -58.5740 10 -58.6170
11 -58.5942 12 -58.8058 13 -58.7889 14 -41.4811 15 -41.7129
16 -41.3917 17 -41.3302 18 -41.3454 19 -41.2632 20 -41.9495
21 -39.6124 22 -41.5331 23 -41.3051 24 -41.3719 25 -41.3126
26 -41.3340 27 -41.1925 28 -41.5030 29 -41.3607 30 -41.1776
31 -41.1862 32 -41.4415 33 -41.3673 34 -41.5193 35 -41.6571
36 -41.7593 37 -41.7594 38 -41.4881 39 -41.6435 40 -78.8777
E-fermi : -4.4323 XC(G=0): -1.3709 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6906 2.00000
2 -25.4726 2.00000
3 -25.4381 2.00000
4 -25.2923 2.00000
5 -25.2007 2.00000
6 -22.4959 2.00000
7 -21.9959 2.00000
8 -21.7323 2.00000
9 -21.6328 2.00000
10 -21.5024 2.00000
11 -17.2157 2.00000
12 -17.1283 2.00000
13 -17.0128 2.00000
14 -16.9369 2.00000
15 -14.9024 2.00000
16 -14.4212 2.00000
17 -14.3758 2.00000
18 -14.3604 2.00000
19 -12.3461 2.00000
20 -11.2445 2.00000
21 -11.1264 2.00000
22 -10.9381 2.00000
23 -10.7651 2.00000
24 -10.7167 2.00000
25 -10.6466 2.00000
26 -10.5757 2.00000
27 -10.4974 2.00000
28 -10.4238 2.00000
29 -10.4002 2.00000
30 -10.2620 2.00000
31 -9.7874 2.00000
32 -9.1149 2.00000
33 -9.0436 2.00000
34 -9.0006 2.00000
35 -8.9738 2.00000
36 -8.8697 2.00000
37 -8.6296 2.00000
38 -8.5667 2.00000
39 -8.4706 2.00000
40 -8.3814 2.00000
41 -7.5155 2.00000
42 -7.2711 2.00000
43 -7.0687 2.00000
44 -5.9373 2.00000
45 -5.6951 2.00000
46 -4.8518 2.01152
47 -4.5907 1.97597
48 -4.5382 1.77179
49 -4.4808 1.39795
50 -4.4136 0.84277
51 -1.2438 -0.00000
52 -0.4138 -0.00000
53 0.0065 -0.00000
54 0.1083 -0.00000
55 0.1483 -0.00000
56 0.2946 -0.00000
57 0.3545 -0.00000
58 0.5912 -0.00000
59 0.6915 -0.00000
60 0.7258 -0.00000
61 0.8410 -0.00000
62 0.9408 0.00000
63 0.9588 0.00000
64 0.9758 0.00000
65 1.0371 0.00000
66 1.0799 0.00000
67 1.2139 0.00000
68 1.2556 0.00000
69 1.3363 0.00000
70 1.3901 0.00000
71 1.4563 0.00000
72 1.4620 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
-24.922 0.023 0.000 0.011 -0.001 7.506 -0.012 0.000
0.023 -24.912 0.001 0.007 -0.001 -0.012 7.502 -0.000
0.000 0.001 -24.919 0.024 0.011 0.000 -0.000 7.505
0.011 0.007 0.024 -24.939 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.011 0.037 -24.919 0.001 0.001 -0.005
7.506 -0.012 0.000 -0.005 0.001 2.445 0.005 -0.000
-0.012 7.502 -0.000 -0.003 0.001 0.005 2.447 0.001
0.000 -0.000 7.505 -0.011 -0.005 -0.000 0.001 2.446
-0.005 -0.003 -0.011 7.515 -0.017 0.002 0.001 0.004
0.001 0.001 -0.005 -0.017 7.505 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.001
-0.000 -0.002 -0.001 -0.006 0.001 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.001 -0.004
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.003 -0.002 0.000 -0.005 -0.001 0.004 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 0.001 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.002 0.000 -0.138 -0.003 0.001 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.046 -0.012
0.001 -0.000 0.000 2.004 0.000 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.002 0.049 -0.119 -0.001
0.001 0.001 -0.000 0.000 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.089 0.010 -0.105 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.027 0.006 0.031 0.005 0.002 0.001 0.198 -0.001 -0.346 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.096 -0.008 0.011 0.034 0.008 -0.003 -0.341 0.018 -0.016 0.111
-0.000 -0.000 0.021 0.003 0.000 0.006 -0.008 0.125 0.029 0.002 0.009 -0.001 0.018 0.481 0.111 -0.004
0.006 0.000 0.003 0.016 0.006 0.031 0.011 0.029 0.078 0.042 0.037 0.006 0.006 0.130 -0.313 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.002 0.042 0.119 -0.001 0.000 -0.298 0.040 -0.303 0.102
0.000 0.002 0.000 0.001 0.000 0.002 0.008 0.009 0.037 -0.001 1.687 0.103 -0.025 -0.046 0.013 0.011
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.013 -0.003 -0.012 -0.007 0.003
0.075 -0.138 0.020 0.002 -0.089 0.198 -0.341 0.018 0.006 -0.298 -0.025 -0.003 3.999 -0.019 0.060 -1.267
0.001 -0.003 0.154 0.049 0.010 -0.001 0.018 0.481 0.130 0.040 -0.046 -0.012 -0.019 4.005 0.511 0.014
-0.129 0.001 0.046 -0.119 -0.105 -0.346 -0.016 0.111 -0.313 -0.303 0.013 -0.007 0.060 0.511 3.931 -0.030
-0.043 0.084 -0.012 -0.001 0.054 -0.062 0.111 -0.004 0.006 0.102 0.011 0.003 -1.267 0.014 -0.030 0.426
-0.001 0.004 -0.092 -0.028 -0.005 0.005 0.003 -0.154 -0.032 -0.008 0.028 0.006 0.015 -1.278 -0.216 -0.003
0.080 -0.000 -0.027 0.074 0.063 0.112 0.007 -0.033 0.101 0.097 0.001 0.004 -0.031 -0.216 -1.271 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3226.61596 1640.40904 2175.47866 -264.61414 -211.77817 -365.45266
Hartree 4569.30615 3070.09639 3532.92560 -199.03967 -134.79057 -352.02629
E(xc) -385.96021 -386.22791 -385.85599 -0.19723 -0.21838 -0.08105
Local -8867.89481 -5798.20456 -6779.10877 458.88217 342.47499 715.03338
n-local -115.11859 -115.75733 -113.63351 -0.08658 -0.64819 4.68367
augment 192.96313 194.40743 193.12696 0.02309 -0.23293 -0.14096
Kinetic 1364.31968 1378.30954 1359.87623 4.82932 5.04493 -2.56658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6608181 -4.8595424 -5.0829603 -0.2030475 -0.1483287 -0.5504884
in kB -1.7378607 -2.3069181 -2.4129789 -0.0963905 -0.0704145 -0.2613274
external PRESSURE = -2.1525859 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
-----------------------------------------------------------------------------------------------
-.274E+02 -.844E+01 0.260E+02 0.270E+02 0.710E+01 -.272E+02 0.186E+00 0.126E+01 0.136E+01 0.147E+00 0.852E-01 -.148E+00
-.254E+02 -.228E+03 0.744E+02 0.193E+02 0.222E+03 -.647E+02 0.612E+01 0.506E+01 -.968E+01 0.761E-02 0.148E-02 0.116E-02
-.431E+02 0.677E+02 -.236E+03 0.365E+02 -.837E+02 0.232E+03 0.659E+01 0.160E+02 0.400E+01 0.248E-01 0.993E-02 -.381E-01
-.239E+03 0.135E+03 0.769E+02 0.254E+03 -.122E+03 -.681E+02 -.141E+02 -.127E+02 -.880E+01 0.125E-01 0.221E-01 -.147E-01
0.874E+02 -.556E+01 -.356E+02 -.628E+02 0.558E+01 0.247E+02 -.246E+02 -.182E-01 0.110E+02 0.283E-01 0.157E-01 0.402E-02
-.197E+03 -.209E+03 0.165E+02 0.200E+03 0.211E+03 -.163E+02 -.282E+01 -.191E+01 -.154E+00 -.562E-01 -.369E-01 -.202E-01
0.969E+02 -.173E+03 0.212E+03 -.994E+02 0.175E+03 -.215E+03 0.237E+01 -.106E+01 0.288E+01 0.547E-01 -.179E-01 0.447E-01
-.238E+03 0.786E+01 -.172E+03 0.241E+03 -.783E+01 0.173E+03 -.320E+01 -.360E-01 -.936E+00 0.106E-01 0.330E-03 -.173E-01
0.675E+02 -.101E+03 -.251E+03 -.698E+02 0.103E+03 0.253E+03 0.229E+01 -.179E+01 -.221E+01 0.124E-01 0.120E-01 -.991E-02
-.968E+02 0.919E+02 0.261E+03 0.967E+02 -.925E+02 -.264E+03 0.167E+00 0.626E+00 0.330E+01 0.368E-02 0.124E-01 0.408E-01
-.656E+02 0.281E+03 -.444E+02 0.651E+02 -.284E+03 0.456E+02 0.545E+00 0.309E+01 -.123E+01 0.137E-01 0.366E-01 -.279E-01
0.187E+03 -.156E+03 -.614E+01 -.188E+03 0.158E+03 0.538E+01 0.152E+01 -.229E+01 0.778E+00 -.171E-01 0.520E-01 -.199E-02
0.136E+03 0.157E+03 -.136E+03 -.137E+03 -.159E+03 0.137E+03 0.594E+00 0.258E+01 -.120E+01 -.719E-02 -.345E-01 0.376E-01
-.154E+02 -.952E+02 -.317E+01 0.145E+02 0.101E+03 0.358E+01 0.948E+00 -.531E+01 -.395E+00 -.498E-02 -.111E-01 -.262E-02
-.667E+02 -.301E+02 -.474E+02 0.693E+02 0.286E+02 0.521E+02 -.255E+01 0.150E+01 -.471E+01 -.910E-02 -.240E-02 -.897E-02
-.740E+02 -.257E+02 0.553E+02 0.775E+02 0.251E+02 -.592E+02 -.351E+01 0.650E+00 0.396E+01 -.113E-01 -.412E-02 0.315E-02
0.296E+02 -.897E+02 0.218E+02 -.309E+02 0.949E+02 -.212E+02 0.130E+01 -.519E+01 -.602E+00 0.841E-02 -.888E-02 0.409E-02
0.721E+02 -.807E+01 0.501E+02 -.770E+02 0.508E+01 -.505E+02 0.483E+01 0.298E+01 0.376E+00 0.145E-01 0.271E-02 0.362E-02
-.186E+02 -.225E+02 0.916E+02 0.211E+02 0.221E+02 -.963E+02 -.249E+01 0.438E+00 0.468E+01 0.307E-02 -.182E-02 0.116E-01
0.840E+02 0.736E+01 -.168E+02 -.883E+02 -.622E+01 0.213E+02 0.435E+01 -.112E+01 -.437E+01 0.179E-01 0.112E-02 -.111E-01
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.310E-01 0.131E-01 0.343E-01 -.700E-04 -.114E-02 -.351E-02
-.846E+02 0.311E+02 0.350E+01 0.877E+02 -.337E+02 -.736E+01 -.313E+01 0.261E+01 0.387E+01 -.123E-02 -.820E-05 -.607E-02
-.625E+02 -.619E+02 -.393E+02 0.644E+02 0.668E+02 0.399E+02 -.195E+01 -.488E+01 -.641E+00 0.213E-03 0.616E-03 -.381E-02
-.429E+02 0.351E+02 -.824E+02 0.437E+02 -.377E+02 0.871E+02 -.808E+00 0.259E+01 -.467E+01 0.149E-02 0.937E-04 -.206E-02
0.148E+00 0.135E+02 -.973E+02 0.504E+00 -.155E+02 0.102E+03 -.659E+00 0.206E+01 -.496E+01 0.256E-02 0.430E-03 0.113E-02
0.599E+02 -.152E+02 -.422E+02 -.653E+02 0.148E+02 0.409E+02 0.543E+01 0.439E+00 0.131E+01 0.860E-02 0.345E-02 0.108E-03
-.633E+01 -.842E+02 -.473E+02 0.749E+01 0.893E+02 0.476E+02 -.116E+01 -.516E+01 -.312E+00 0.269E-02 0.286E-02 -.415E-02
-.339E+02 -.367E+02 0.756E+02 0.347E+02 0.417E+02 -.778E+02 -.765E+00 -.500E+01 0.228E+01 -.626E-03 -.171E-03 0.808E-02
-.653E+02 0.499E+02 0.547E+02 0.695E+02 -.530E+02 -.563E+02 -.417E+01 0.311E+01 0.161E+01 -.413E-02 0.470E-02 0.614E-02
0.390E+02 0.477E+02 0.724E+02 -.435E+02 -.498E+02 -.745E+02 0.450E+01 0.209E+01 0.212E+01 0.615E-02 0.411E-02 0.522E-02
0.436E+02 0.825E+02 0.157E+02 -.481E+02 -.851E+02 -.172E+02 0.447E+01 0.256E+01 0.153E+01 0.687E-02 0.571E-02 -.201E-02
-.164E+02 0.546E+02 -.702E+02 0.163E+02 -.542E+02 0.758E+02 0.146E+00 -.448E+00 -.558E+01 0.314E-02 0.344E-02 -.823E-02
-.622E+02 0.761E+02 0.917E+01 0.664E+02 -.793E+02 -.104E+02 -.421E+01 0.320E+01 0.124E+01 -.271E-02 0.767E-02 -.221E-02
0.150E+02 -.717E+02 0.314E+02 -.128E+02 0.757E+02 -.347E+02 -.222E+01 -.404E+01 0.324E+01 0.335E-02 0.109E-01 -.430E-02
0.807E+02 -.206E+01 0.270E+02 -.851E+02 0.477E+00 -.293E+02 0.443E+01 0.156E+01 0.227E+01 -.703E-02 0.654E-02 0.430E-03
0.444E+02 -.484E+02 -.596E+02 -.459E+02 0.505E+02 0.642E+02 0.141E+01 -.212E+01 -.459E+01 -.354E-02 0.823E-02 0.508E-02
0.335E+02 0.351E+01 -.821E+02 -.344E+02 -.210E+01 0.871E+02 0.906E+00 -.142E+01 -.496E+01 -.191E-02 -.201E-02 0.928E-02
-.902E+01 0.761E+02 -.260E+02 0.127E+02 -.804E+02 0.261E+02 -.370E+01 0.426E+01 -.398E-01 0.542E-02 -.883E-02 0.407E-02
0.749E+02 0.457E+02 0.272E+01 -.795E+02 -.475E+02 -.456E+01 0.457E+01 0.186E+01 0.180E+01 -.540E-02 -.500E-02 0.554E-02
0.333E+03 0.177E+03 0.274E+03 -.335E+03 -.191E+03 -.305E+03 0.154E+01 0.138E+02 0.313E+02 0.774E-01 0.265E-01 -.215E-01
-----------------------------------------------------------------------------------------------
0.165E+02 -.199E+02 -.247E+02 0.284E-12 -.114E-12 0.284E-12 -.168E+02 0.197E+02 0.249E+02 0.344E+00 0.202E+00 -.163E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15324 7.24270 7.12854 0.025351 -0.000810 0.007627
8.46360 9.10988 6.32257 0.017075 -0.002188 -0.018671
8.58754 7.20507 9.14143 0.009445 0.005630 -0.013871
9.47574 5.81882 6.39579 0.021450 -0.003430 -0.009742
4.84042 7.26482 8.46167 -0.016781 0.014835 0.021985
9.69430 9.83899 6.53259 0.011093 0.008819 -0.002516
7.66213 9.57351 5.20949 0.001161 -0.001513 -0.016926
10.00207 7.22800 9.48972 0.009660 -0.002635 0.004914
7.76951 7.93938 10.09189 -0.006881 0.012003 -0.017969
9.50484 5.73543 4.94130 0.028438 -0.012191 -0.008600
9.30906 4.51141 7.02105 0.022226 -0.013059 -0.003893
3.93031 8.34679 8.31233 -0.029685 -0.021741 0.013166
4.35715 6.18665 9.25504 -0.027708 0.014735 0.014481
9.49324 10.92547 6.60930 0.001826 0.000395 0.009277
10.18544 9.52417 7.46524 0.008286 -0.006278 -0.008411
10.42174 9.70159 5.70420 0.006678 0.019143 -0.005967
7.40428 10.64311 5.33854 -0.005937 -0.000819 -0.002362
6.72978 8.99461 5.14412 0.008710 -0.008065 -0.012351
8.19219 9.48208 4.23757 0.003040 0.013765 -0.008500
5.72998 6.86769 7.14066 0.011634 0.027454 0.071919
2.83463 5.76648 5.66286 -0.046870 0.025368 0.057099
10.60320 6.71909 8.72133 0.002011 -0.006569 0.005162
10.40292 8.25689 9.61782 0.007807 -0.005646 0.001465
10.16090 6.70057 10.45031 -0.006005 -0.001651 -0.000569
7.91485 7.51578 11.10423 -0.004514 -0.001896 -0.010014
6.70348 7.85228 9.82719 0.009218 0.004970 -0.015665
8.02182 9.02007 10.15258 0.000120 0.000193 -0.006688
9.64951 6.73533 4.50419 0.013983 -0.002143 -0.008780
10.35020 5.09872 4.62208 0.016938 -0.000059 -0.006071
8.57960 5.30142 4.50815 0.018837 -0.013858 -0.005954
8.38597 3.98503 6.69977 0.014844 -0.009303 -0.023613
9.27964 4.61314 8.11632 0.006813 -0.014982 -0.013427
10.16648 3.86364 6.76039 0.013875 -0.005807 -0.009015
4.36608 9.13662 7.68431 -0.014148 0.012429 0.012703
2.97881 8.00710 7.83609 -0.005914 -0.007571 -0.018537
3.63191 8.78563 9.29063 -0.048463 -0.010514 -0.001832
4.16121 6.50019 10.30563 -0.053016 -0.010006 -0.011337
5.08058 5.35918 9.26588 -0.010295 0.004888 0.015895
3.38220 5.80205 8.87451 -0.011354 -0.011270 -0.027591
6.41513 6.67233 6.40779 -0.002947 0.009373 0.053178
-----------------------------------------------------------------------------------
total drift: -0.001236 -0.012994 0.010942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6200193666 eV
energy without entropy= -204.5125132837 energy(sigma->0) = -204.58418401
d Force =-0.2316329E-03[-0.247E-03,-0.216E-03] d Energy =-0.2201823E-03-0.115E-04
d Force =-0.2356948E+00[-0.235E+00,-0.236E+00] d Ewald =-0.2356948E+00-0.615E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.176E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2178
eigenvalue spectrum of G is 23.7964 23.7964 7.4488 6.1101 6.1101 2.8635 1.7395 1.7395 0.4260 0.0896
0.6789 0.6789 1.1001 0.8445 0.8445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2958742E-04 (-0.9296627E-05)
number of electron 97.9999991 magnetization
augmentation part 10.3331504 magnetization
free energy = -0.204620041918E+03 energy without entropy= -0.204513159403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1103848E-04 (-0.1331886E-05)
number of electron 97.9999991 magnetization
augmentation part 10.3328095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1296
0.1296
free energy = -0.204620052956E+03 energy without entropy= -0.204512886702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.2713085E-05 (-0.2384829E-05)
number of electron 97.9999991 magnetization
augmentation part 10.3328095 magnetization
free energy = -0.204620050243E+03 energy without entropy= -0.204513188916E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8297 2 -72.8787 3 -72.7606 4 -72.7483 5 -72.9894
6 -58.8221 7 -58.6194 8 -58.6994 9 -58.5735 10 -58.6178
11 -58.5946 12 -58.8054 13 -58.7882 14 -41.4811 15 -41.7128
16 -41.3919 17 -41.3304 18 -41.3454 19 -41.2640 20 -41.9500
21 -39.6108 22 -41.5330 23 -41.3048 24 -41.3724 25 -41.3113
26 -41.3345 27 -41.1921 28 -41.5036 29 -41.3621 30 -41.1778
31 -41.1862 32 -41.4412 33 -41.3683 34 -41.5186 35 -41.6568
36 -41.7594 37 -41.7599 38 -41.4868 39 -41.6434 40 -78.8776
E-fermi : -4.4319 XC(G=0): -1.3701 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6909 2.00000
2 -25.4729 2.00000
3 -25.4383 2.00000
4 -25.2926 2.00000
5 -25.2009 2.00000
6 -22.4961 2.00000
7 -21.9955 2.00000
8 -21.7324 2.00000
9 -21.6335 2.00000
10 -21.5026 2.00000
11 -17.2151 2.00000
12 -17.1288 2.00000
13 -17.0129 2.00000
14 -16.9372 2.00000
15 -14.9028 2.00000
16 -14.4215 2.00000
17 -14.3754 2.00000
18 -14.3608 2.00000
19 -12.3464 2.00000
20 -11.2442 2.00000
21 -11.1268 2.00000
22 -10.9380 2.00000
23 -10.7649 2.00000
24 -10.7161 2.00000
25 -10.6471 2.00000
26 -10.5761 2.00000
27 -10.4973 2.00000
28 -10.4239 2.00000
29 -10.4008 2.00000
30 -10.2621 2.00000
31 -9.7874 2.00000
32 -9.1145 2.00000
33 -9.0439 2.00000
34 -9.0006 2.00000
35 -8.9740 2.00000
36 -8.8698 2.00000
37 -8.6291 2.00000
38 -8.5669 2.00000
39 -8.4706 2.00000
40 -8.3816 2.00000
41 -7.5159 2.00000
42 -7.2717 2.00000
43 -7.0687 2.00000
44 -5.9374 2.00000
45 -5.6945 2.00000
46 -4.8524 2.01131
47 -4.5904 1.97633
48 -4.5393 1.77955
49 -4.4799 1.39344
50 -4.4128 0.83936
51 -1.2440 -0.00000
52 -0.4134 -0.00000
53 0.0066 -0.00000
54 0.1086 -0.00000
55 0.1484 -0.00000
56 0.2950 -0.00000
57 0.3554 -0.00000
58 0.5912 -0.00000
59 0.6919 -0.00000
60 0.7268 -0.00000
61 0.8406 -0.00000
62 0.9417 0.00000
63 0.9591 0.00000
64 0.9768 0.00000
65 1.0380 0.00000
66 1.0803 0.00000
67 1.2152 0.00000
68 1.2578 0.00000
69 1.3370 0.00000
70 1.3900 0.00000
71 1.4571 0.00000
72 1.4618 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
-24.922 0.023 0.000 0.011 -0.001 7.506 -0.012 0.000
0.023 -24.913 0.001 0.007 -0.001 -0.012 7.502 -0.000
0.000 0.001 -24.919 0.024 0.011 0.000 -0.000 7.506
0.011 0.007 0.024 -24.939 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.011 0.037 -24.919 0.001 0.001 -0.005
7.506 -0.012 0.000 -0.005 0.001 2.445 0.005 -0.000
-0.012 7.502 -0.000 -0.003 0.001 0.005 2.447 0.001
0.000 -0.000 7.506 -0.011 -0.005 -0.000 0.001 2.446
-0.005 -0.003 -0.011 7.515 -0.017 0.002 0.001 0.004
0.001 0.001 -0.005 -0.017 7.505 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.001
-0.000 -0.002 -0.001 -0.006 0.001 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.001 -0.004
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.003 -0.002 0.000 -0.005 -0.001 0.004 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.001 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 0.001 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.002 0.000 -0.138 -0.002 0.001 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.155 0.046 -0.012
0.001 -0.000 0.000 2.004 0.000 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.002 0.049 -0.119 -0.001
0.001 0.001 -0.000 0.000 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.090 0.010 -0.106 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.027 0.006 0.031 0.005 0.002 0.001 0.198 -0.001 -0.346 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.096 -0.008 0.011 0.034 0.008 -0.003 -0.341 0.018 -0.016 0.111
-0.000 -0.000 0.021 0.003 0.000 0.006 -0.008 0.125 0.029 0.002 0.009 -0.001 0.018 0.481 0.111 -0.004
0.006 0.000 0.003 0.016 0.006 0.031 0.011 0.029 0.078 0.042 0.037 0.006 0.006 0.130 -0.313 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.002 0.042 0.119 -0.001 0.000 -0.298 0.040 -0.303 0.102
0.000 0.002 0.000 0.001 0.000 0.002 0.008 0.009 0.037 -0.001 1.687 0.103 -0.025 -0.046 0.013 0.011
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.013 -0.003 -0.012 -0.007 0.003
0.075 -0.138 0.020 0.002 -0.090 0.198 -0.341 0.018 0.006 -0.298 -0.025 -0.003 3.999 -0.019 0.060 -1.267
0.001 -0.002 0.155 0.049 0.010 -0.001 0.018 0.481 0.130 0.040 -0.046 -0.012 -0.019 4.005 0.510 0.015
-0.129 0.001 0.046 -0.119 -0.106 -0.346 -0.016 0.111 -0.313 -0.303 0.013 -0.007 0.060 0.510 3.932 -0.030
-0.043 0.084 -0.012 -0.001 0.054 -0.062 0.111 -0.004 0.006 0.102 0.011 0.003 -1.267 0.015 -0.030 0.426
-0.001 0.003 -0.092 -0.028 -0.005 0.005 0.003 -0.154 -0.032 -0.008 0.028 0.006 0.015 -1.277 -0.216 -0.003
0.079 -0.000 -0.028 0.074 0.064 0.112 0.007 -0.033 0.101 0.097 0.001 0.004 -0.031 -0.216 -1.271 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3226.64239 1640.38335 2175.45250 -264.63969 -211.78629 -365.47386
Hartree 4568.91320 3071.23279 3533.45567 -199.27901 -135.01939 -352.28180
E(xc) -385.95997 -386.22763 -385.85569 -0.19725 -0.21838 -0.08103
Local -8867.51447 -5799.32945 -6779.57165 459.18540 342.71963 715.35569
n-local -115.14247 -115.76031 -113.63953 -0.07863 -0.65163 4.69290
augment 192.96818 194.40933 193.12890 0.02168 -0.23203 -0.14250
Kinetic 1364.44180 1378.36785 1359.93715 4.80080 5.06073 -2.60122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5434772 -4.8161960 -4.9847840 -0.1866957 -0.1273522 -0.5318131
in kB -1.6821567 -2.2863408 -2.3663727 -0.0886280 -0.0604565 -0.2524619
external PRESSURE = -2.1116234 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
-----------------------------------------------------------------------------------------------
-.272E+02 -.836E+01 0.259E+02 0.271E+02 0.708E+01 -.272E+02 0.186E+00 0.127E+01 0.136E+01 -.898E-04 0.102E-01 -.253E-01
-.254E+02 -.227E+03 0.744E+02 0.193E+02 0.222E+03 -.647E+02 0.613E+01 0.505E+01 -.969E+01 -.349E-03 0.307E-02 -.438E-02
-.431E+02 0.677E+02 -.236E+03 0.365E+02 -.837E+02 0.232E+03 0.659E+01 0.160E+02 0.399E+01 0.501E-02 0.187E-02 -.925E-03
-.239E+03 0.135E+03 0.769E+02 0.254E+03 -.122E+03 -.681E+02 -.141E+02 -.127E+02 -.881E+01 -.122E-02 -.792E-03 -.610E-02
0.874E+02 -.554E+01 -.356E+02 -.628E+02 0.558E+01 0.247E+02 -.246E+02 -.178E-01 0.110E+02 -.628E-02 -.432E-02 -.107E-01
-.197E+03 -.209E+03 0.165E+02 0.200E+03 0.211E+03 -.163E+02 -.281E+01 -.191E+01 -.156E+00 -.113E-02 0.680E-03 -.270E-02
0.970E+02 -.173E+03 0.212E+03 -.994E+02 0.175E+03 -.215E+03 0.237E+01 -.106E+01 0.287E+01 0.785E-03 0.152E-03 -.120E-02
-.238E+03 0.786E+01 -.172E+03 0.241E+03 -.783E+01 0.173E+03 -.320E+01 -.363E-01 -.936E+00 0.793E-02 -.103E-03 0.182E-02
0.675E+02 -.101E+03 -.251E+03 -.698E+02 0.103E+03 0.253E+03 0.229E+01 -.179E+01 -.221E+01 0.254E-03 0.376E-02 0.486E-02
-.968E+02 0.919E+02 0.261E+03 0.967E+02 -.925E+02 -.264E+03 0.166E+00 0.625E+00 0.330E+01 0.425E-03 -.334E-03 -.744E-02
-.656E+02 0.281E+03 -.444E+02 0.651E+02 -.284E+03 0.456E+02 0.545E+00 0.309E+01 -.123E+01 0.396E-03 -.633E-02 -.302E-03
0.187E+03 -.156E+03 -.613E+01 -.188E+03 0.158E+03 0.537E+01 0.152E+01 -.229E+01 0.778E+00 -.143E-01 0.116E-01 -.895E-02
0.136E+03 0.157E+03 -.136E+03 -.137E+03 -.159E+03 0.137E+03 0.594E+00 0.258E+01 -.120E+01 -.972E-02 -.171E-01 0.413E-02
-.154E+02 -.952E+02 -.318E+01 0.145E+02 0.101E+03 0.358E+01 0.948E+00 -.531E+01 -.395E+00 -.640E-04 0.871E-04 -.407E-03
-.667E+02 -.301E+02 -.474E+02 0.693E+02 0.286E+02 0.521E+02 -.255E+01 0.150E+01 -.471E+01 0.244E-03 0.527E-03 -.633E-03
-.740E+02 -.257E+02 0.553E+02 0.775E+02 0.251E+02 -.592E+02 -.351E+01 0.650E+00 0.396E+01 -.226E-04 0.169E-03 -.367E-03
0.296E+02 -.897E+02 0.218E+02 -.309E+02 0.949E+02 -.212E+02 0.130E+01 -.519E+01 -.602E+00 0.626E-04 -.968E-04 -.349E-03
0.721E+02 -.807E+01 0.501E+02 -.770E+02 0.508E+01 -.505E+02 0.483E+01 0.298E+01 0.376E+00 -.250E-03 -.654E-04 -.891E-03
-.186E+02 -.225E+02 0.916E+02 0.211E+02 0.221E+02 -.963E+02 -.249E+01 0.438E+00 0.468E+01 -.149E-03 0.372E-04 -.102E-03
0.840E+02 0.736E+01 -.169E+02 -.883E+02 -.622E+01 0.213E+02 0.435E+01 -.112E+01 -.437E+01 0.381E-03 -.171E-02 -.525E-02
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.309E-01 0.130E-01 0.341E-01 -.614E-03 -.656E-03 -.139E-02
-.846E+02 0.311E+02 0.349E+01 0.877E+02 -.337E+02 -.736E+01 -.313E+01 0.261E+01 0.387E+01 0.157E-02 -.188E-03 0.205E-04
-.625E+02 -.619E+02 -.393E+02 0.644E+02 0.668E+02 0.399E+02 -.195E+01 -.488E+01 -.641E+00 0.129E-02 0.694E-03 0.291E-03
-.428E+02 0.351E+02 -.824E+02 0.437E+02 -.377E+02 0.871E+02 -.808E+00 0.259E+01 -.467E+01 0.119E-02 -.408E-03 0.974E-03
0.151E+00 0.135E+02 -.973E+02 0.503E+00 -.155E+02 0.102E+03 -.659E+00 0.206E+01 -.496E+01 0.265E-03 -.217E-04 0.179E-02
0.599E+02 -.152E+02 -.422E+02 -.653E+02 0.148E+02 0.409E+02 0.543E+01 0.439E+00 0.131E+01 0.112E-02 0.820E-03 0.126E-02
-.632E+01 -.842E+02 -.473E+02 0.749E+01 0.893E+02 0.476E+02 -.116E+01 -.516E+01 -.312E+00 0.356E-03 0.147E-02 0.446E-03
-.339E+02 -.367E+02 0.756E+02 0.347E+02 0.417E+02 -.778E+02 -.765E+00 -.500E+01 0.228E+01 0.250E-03 0.323E-03 -.121E-02
-.653E+02 0.499E+02 0.547E+02 0.695E+02 -.530E+02 -.563E+02 -.417E+01 0.311E+01 0.161E+01 0.635E-03 -.468E-03 -.115E-02
0.390E+02 0.477E+02 0.724E+02 -.434E+02 -.498E+02 -.745E+02 0.450E+01 0.209E+01 0.212E+01 -.633E-03 -.250E-03 -.140E-02
0.436E+02 0.825E+02 0.157E+02 -.481E+02 -.851E+02 -.172E+02 0.447E+01 0.256E+01 0.153E+01 -.576E-03 -.109E-02 -.525E-03
-.164E+02 0.546E+02 -.703E+02 0.163E+02 -.542E+02 0.758E+02 0.146E+00 -.448E+00 -.558E+01 0.438E-03 -.114E-02 0.177E-03
-.622E+02 0.761E+02 0.917E+01 0.664E+02 -.793E+02 -.104E+02 -.421E+01 0.320E+01 0.124E+01 0.637E-03 -.105E-02 -.381E-03
0.150E+02 -.717E+02 0.314E+02 -.128E+02 0.757E+02 -.347E+02 -.222E+01 -.404E+01 0.324E+01 -.117E-02 0.224E-02 -.256E-02
0.807E+02 -.205E+01 0.270E+02 -.851E+02 0.476E+00 -.293E+02 0.443E+01 0.156E+01 0.227E+01 -.351E-02 -.103E-02 -.327E-02
0.444E+02 -.484E+02 -.596E+02 -.459E+02 0.505E+02 0.642E+02 0.141E+01 -.212E+01 -.459E+01 -.239E-02 0.215E-02 0.877E-03
0.335E+02 0.351E+01 -.821E+02 -.344E+02 -.210E+01 0.871E+02 0.906E+00 -.142E+01 -.496E+01 -.172E-02 -.141E-02 0.248E-02
-.902E+01 0.761E+02 -.260E+02 0.127E+02 -.804E+02 0.261E+02 -.370E+01 0.426E+01 -.398E-01 -.322E-03 -.354E-02 -.796E-04
0.749E+02 0.457E+02 0.273E+01 -.795E+02 -.475E+02 -.456E+01 0.457E+01 0.186E+01 0.180E+01 -.327E-02 -.245E-02 -.220E-02
0.333E+03 0.177E+03 0.274E+03 -.335E+03 -.191E+03 -.305E+03 0.154E+01 0.138E+02 0.313E+02 -.669E-02 -.490E-02 -.176E-01
-----------------------------------------------------------------------------------------------
0.169E+02 -.197E+02 -.247E+02 0.284E-12 -.483E-12 0.568E-13 -.168E+02 0.197E+02 0.248E+02 -.312E-01 -.962E-02 -.887E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15326 7.24269 7.12852 0.028937 0.003453 0.003675
8.46360 9.10988 6.32256 0.014062 -0.005659 -0.012377
8.58756 7.20508 9.14142 0.008783 0.005298 -0.014242
9.47574 5.81880 6.39577 0.018986 -0.000576 -0.008127
4.84041 7.26484 8.46170 -0.016116 0.014838 0.021304
9.69430 9.83898 6.53258 0.008485 0.007107 -0.008320
7.66213 9.57350 5.20948 0.008029 -0.001299 -0.016805
10.00208 7.22800 9.48974 0.010312 -0.003163 0.005088
7.76951 7.93939 10.09187 -0.007745 0.011891 -0.018908
9.50487 5.73542 4.94128 0.026138 -0.014786 -0.005843
9.30908 4.51140 7.02103 0.022016 -0.012520 -0.007945
3.93028 8.34679 8.31234 -0.029447 -0.018859 0.012273
4.35712 6.18665 9.25505 -0.027508 0.012535 0.016203
9.49323 10.92546 6.60932 0.001986 -0.000783 0.009984
10.18544 9.52415 7.46524 0.007637 -0.005943 -0.008931
10.42173 9.70160 5.70420 0.006543 0.019542 -0.004374
7.40427 10.64311 5.33854 -0.006339 -0.002413 -0.002202
6.72979 8.99460 5.14410 0.009354 -0.007518 -0.011894
8.19220 9.48210 4.23756 0.001582 0.013667 -0.007670
5.72999 6.86774 7.14074 0.013282 0.027243 0.070724
2.83461 5.76651 5.66290 -0.046313 0.025204 0.056610
10.60323 6.71909 8.72136 0.001809 -0.006410 0.005426
10.40294 8.25688 9.61785 0.007895 -0.005820 0.001474
10.16089 6.70057 10.45033 -0.005941 -0.001477 -0.000752
7.91483 7.51578 11.10421 -0.004420 -0.002015 -0.009662
6.70349 7.85227 9.82715 0.009540 0.005129 -0.015626
8.02181 9.02007 10.15256 -0.000139 0.000334 -0.006878
9.64955 6.73532 4.50418 0.014250 -0.002926 -0.008423
10.35023 5.09871 4.62207 0.016671 0.001229 -0.006035
8.57963 5.30142 4.50811 0.019884 -0.013328 -0.005927
8.38599 3.98501 6.69977 0.015745 -0.008839 -0.022851
9.27967 4.61314 8.11630 0.007029 -0.015054 -0.014033
10.16651 3.86363 6.76037 0.013231 -0.005144 -0.008139
4.36605 9.13662 7.68432 -0.013965 0.012864 0.012362
2.97879 8.00707 7.83609 -0.006362 -0.008066 -0.018474
3.63187 8.78562 9.29064 -0.048827 -0.010755 -0.001204
4.16115 6.50019 10.30563 -0.053350 -0.009563 -0.011357
5.08055 5.35919 9.26590 -0.009679 0.004040 0.016051
3.38218 5.80207 8.87449 -0.011910 -0.010921 -0.027622
6.41511 6.67238 6.40784 -0.004128 0.009463 0.053448
-----------------------------------------------------------------------------------
total drift: -0.003032 -0.012092 0.012357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6200502432 eV
energy without entropy= -204.5131889158 energy(sigma->0) = -204.58442980
d Force = 0.3532731E-04[ 0.353E-04, 0.354E-04] d Energy = 0.3087654E-04 0.445E-05
d Force = 0.2543376E-01[ 0.254E-01, 0.254E-01] d Ewald = 0.2543374E-01 0.131E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.174E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.8058
eigenvalue spectrum of G is 21.6564 21.6564 12.4835 3.1929 3.1929 2.1569 1.5130 1.2729 1.2729 0.6876
0.6876 0.1733 0.8280 0.8280 0.4851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1136304E-02 (-0.5541054E-02)
number of electron 97.9999994 magnetization
augmentation part 10.3333658 magnetization
free energy = -0.204621189260E+03 energy without entropy= -0.204514674356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2343650E-03 (-0.2101516E-03)
number of electron 97.9999994 magnetization
augmentation part 10.3299595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1380
0.1380
free energy = -0.204621423625E+03 energy without entropy= -0.204513345617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1566816E-03 (-0.2347442E-03)
number of electron 97.9999994 magnetization
augmentation part 10.3346346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2834
0.5025 0.0643
free energy = -0.204621266943E+03 energy without entropy= -0.204514936215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1547717E-04 (-0.8865903E-04)
number of electron 97.9999994 magnetization
augmentation part 10.3331145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
0.8164 0.1349 0.0642
free energy = -0.204621282421E+03 energy without entropy= -0.204516147064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1321781E-04 (-0.3211433E-04)
number of electron 97.9999994 magnetization
augmentation part 10.3331184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3849
1.0869 0.2843 0.0633 0.1049
free energy = -0.204621269203E+03 energy without entropy= -0.204513627345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.3250410E-05 (-0.8974865E-05)
number of electron 97.9999994 magnetization
augmentation part 10.3331184 magnetization
free energy = -0.204621265952E+03 energy without entropy= -0.204514701295E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8292 2 -72.8781 3 -72.7621 4 -72.7479 5 -72.9901
6 -58.8217 7 -58.6188 8 -58.7000 9 -58.5734 10 -58.6179
11 -58.5940 12 -58.8062 13 -58.7888 14 -41.4814 15 -41.7099
16 -41.3930 17 -41.3276 18 -41.3457 19 -41.2653 20 -41.9471
21 -39.6112 22 -41.5347 23 -41.3060 24 -41.3729 25 -41.3081
26 -41.3369 27 -41.1944 28 -41.5022 29 -41.3605 30 -41.1798
31 -41.1844 32 -41.4379 33 -41.3701 34 -41.5167 35 -41.6571
36 -41.7609 37 -41.7615 38 -41.4845 39 -41.6435 40 -78.8780
E-fermi : -4.4324 XC(G=0): -1.3697 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6906 2.00000
2 -25.4726 2.00000
3 -25.4383 2.00000
4 -25.2920 2.00000
5 -25.2006 2.00000
6 -22.4955 2.00000
7 -21.9956 2.00000
8 -21.7320 2.00000
9 -21.6333 2.00000
10 -21.5030 2.00000
11 -17.2149 2.00000
12 -17.1283 2.00000
13 -17.0129 2.00000
14 -16.9369 2.00000
15 -14.9036 2.00000
16 -14.4221 2.00000
17 -14.3755 2.00000
18 -14.3612 2.00000
19 -12.3465 2.00000
20 -11.2444 2.00000
21 -11.1263 2.00000
22 -10.9378 2.00000
23 -10.7648 2.00000
24 -10.7166 2.00000
25 -10.6476 2.00000
26 -10.5758 2.00000
27 -10.4974 2.00000
28 -10.4243 2.00000
29 -10.4012 2.00000
30 -10.2622 2.00000
31 -9.7869 2.00000
32 -9.1150 2.00000
33 -9.0434 2.00000
34 -9.0007 2.00000
35 -8.9733 2.00000
36 -8.8695 2.00000
37 -8.6282 2.00000
38 -8.5650 2.00000
39 -8.4707 2.00000
40 -8.3808 2.00000
41 -7.5170 2.00000
42 -7.2724 2.00000
43 -7.0681 2.00000
44 -5.9373 2.00000
45 -5.6947 2.00000
46 -4.8532 2.01126
47 -4.5910 1.97665
48 -4.5398 1.77952
49 -4.4809 1.39744
50 -4.4128 0.83514
51 -1.2425 -0.00000
52 -0.4133 -0.00000
53 0.0068 -0.00000
54 0.1088 -0.00000
55 0.1485 -0.00000
56 0.2949 -0.00000
57 0.3560 -0.00000
58 0.5913 -0.00000
59 0.6921 -0.00000
60 0.7267 -0.00000
61 0.8417 -0.00000
62 0.9411 0.00000
63 0.9593 0.00000
64 0.9770 0.00000
65 1.0388 0.00000
66 1.0802 0.00000
67 1.2157 0.00000
68 1.2594 0.00000
69 1.3365 0.00000
70 1.3904 0.00000
71 1.4571 0.00000
72 1.4621 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
-24.921 0.023 -0.000 0.011 -0.001 7.506 -0.011 0.000
0.023 -24.912 0.000 0.007 -0.001 -0.011 7.502 -0.000
-0.000 0.000 -24.918 0.024 0.011 0.000 -0.000 7.505
0.011 0.007 0.024 -24.938 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.011 0.037 -24.919 0.001 0.001 -0.005
7.506 -0.011 0.000 -0.005 0.001 2.445 0.005 -0.000
-0.011 7.502 -0.000 -0.003 0.001 0.005 2.447 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3227.14964 1640.45153 2174.17085 -264.51208 -212.16921 -366.12150
Hartree 4569.42647 3070.98791 3532.40948 -199.23469 -135.27100 -352.77281
E(xc) -385.95857 -386.22582 -385.85546 -0.19707 -0.21873 -0.08167
Local -8868.53812 -5799.13549 -6777.27324 459.01657 343.37095 716.48708
n-local -115.13092 -115.74553 -113.64335 -0.08090 -0.66321 4.67951
augment 192.96882 194.40733 193.13042 0.01955 -0.23010 -0.14161
Kinetic 1364.42698 1378.33997 1359.95031 4.80403 5.05122 -2.58412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5478373 -4.8122436 -5.0031275 -0.1845810 -0.1300796 -0.5351173
in kB -1.6842265 -2.2844645 -2.3750807 -0.0876241 -0.0617513 -0.2540304
external PRESSURE = -2.1145906 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
-----------------------------------------------------------------------------------------------
-.273E+02 -.829E+01 0.262E+02 0.271E+02 0.701E+01 -.275E+02 0.192E+00 0.125E+01 0.135E+01 0.495E-02 0.146E-01 -.711E-01
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0.806E+02 -.203E+01 0.271E+02 -.851E+02 0.454E+00 -.294E+02 0.443E+01 0.157E+01 0.228E+01 -.242E-02 -.420E-03 -.341E-02
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-----------------------------------------------------------------------------------------------
0.168E+02 -.197E+02 -.247E+02 0.171E-12 0.000E+00 0.568E-13 -.168E+02 0.197E+02 0.248E+02 -.239E-01 0.258E-01 -.152E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15389 7.24318 7.12811 0.027553 -0.010945 0.007133
8.46415 9.10969 6.32233 0.013443 0.004918 -0.024701
8.58799 7.20532 9.14100 0.006857 0.005844 -0.016675
9.47627 5.81885 6.39568 0.020268 -0.003514 -0.016076
4.83972 7.26527 8.46282 -0.018769 0.015643 0.022855
9.69455 9.83921 6.53214 0.013928 0.003130 0.006247
7.66259 9.57333 5.20916 0.006050 0.006051 -0.011363
10.00239 7.22791 9.48975 0.006413 -0.002485 0.010388
7.76941 7.93961 10.09111 0.003212 0.003144 -0.010300
9.50540 5.73507 4.94117 0.042761 -0.009690 -0.010644
9.30977 4.51128 7.02039 0.015380 -0.015309 0.005320
3.92926 8.34686 8.31272 -0.027755 -0.016013 0.009054
4.35611 6.18663 9.25539 -0.026325 0.009281 0.012564
9.49330 10.92550 6.60972 0.000337 0.001909 0.008719
10.18585 9.52411 7.46488 0.006248 -0.003933 -0.013780
10.42224 9.70249 5.70404 0.006609 0.018503 -0.008111
7.40409 10.64294 5.33857 -0.003974 -0.007046 -0.002289
6.73046 8.99434 5.14379 0.005825 -0.010294 -0.012690
8.19238 9.48261 4.23716 0.004750 0.012305 -0.008812
5.73018 6.86849 7.14287 0.016575 0.026375 0.067524
2.83311 5.76754 5.66523 -0.046896 0.025598 0.057359
10.60351 6.71883 8.72164 0.004000 -0.007691 0.003400
10.40342 8.25666 9.61802 0.008837 -0.005121 0.001682
10.16058 6.70040 10.45043 -0.004905 -0.000677 -0.001525
7.91462 7.51570 11.10362 -0.006393 0.001617 -0.015295
6.70373 7.85231 9.82619 0.002038 0.004670 -0.018096
8.02164 9.02009 10.15210 0.000726 0.005386 -0.007189
9.65030 6.73491 4.50375 0.012764 -0.004841 -0.007289
10.35114 5.09842 4.62184 0.010501 0.004884 -0.002063
8.58055 5.30095 4.50786 0.014208 -0.015655 -0.006895
8.38665 3.98477 6.69904 0.018219 -0.007051 -0.023065
9.28009 4.61262 8.11587 0.007182 -0.015127 -0.018454
10.16709 3.86347 6.76005 0.017094 -0.005512 -0.011037
4.36540 9.13689 7.68494 -0.016413 0.010133 0.015367
2.97831 8.00674 7.83550 -0.005430 -0.008479 -0.018060
3.62981 8.78566 9.29070 -0.049342 -0.011232 -0.001169
4.15900 6.49959 10.30583 -0.054190 -0.008545 -0.009761
5.08003 5.35940 9.26651 -0.012953 0.007236 0.016721
3.38167 5.80162 8.87362 -0.009956 -0.009263 -0.027339
6.41502 6.67247 6.40955 -0.008478 0.011797 0.058343
-----------------------------------------------------------------------------------
total drift: -0.003565 -0.017981 0.008694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6212659524 eV
energy without entropy= -204.5147012947 energy(sigma->0) = -204.58574440
d Force = 0.1235522E-02[ 0.122E-02, 0.125E-02] d Energy = 0.1215709E-02 0.198E-04
d Force = 0.7062156E+00[ 0.707E+00, 0.705E+00] d Ewald = 0.7062156E+00-0.113E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.182E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2637
eigenvalue spectrum of G is 22.2785 22.2785 17.4407 3.5613 2.9869 2.9869 0.8335 0.8335 1.3141 1.3141
0.6324 0.6324 0.8934 0.5892 0.3797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1729210E-03 (-0.3424757E-03)
number of electron 97.9999994 magnetization
augmentation part 10.3332632 magnetization
free energy = -0.204621442124E+03 energy without entropy= -0.204514792382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2426980E-04 (-0.3343594E-04)
number of electron 97.9999994 magnetization
augmentation part 10.3328294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2814
0.2814
free energy = -0.204621466394E+03 energy without entropy= -0.204514810381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1974857E-04 (-0.1603537E-04)
number of electron 97.9999994 magnetization
augmentation part 10.3335407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2480
0.3660 0.1300
free energy = -0.204621446645E+03 energy without entropy= -0.204515575895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3009163E-06 (-0.3680277E-05)
number of electron 97.9999994 magnetization
augmentation part 10.3335407 magnetization
free energy = -0.204621446946E+03 energy without entropy= -0.204514712816E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8291 2 -72.8785 3 -72.7595 4 -72.7492 5 -72.9902
6 -58.8212 7 -58.6191 8 -58.6991 9 -58.5729 10 -58.6180
11 -58.5944 12 -58.8061 13 -58.7886 14 -41.4802 15 -41.7104
16 -41.3920 17 -41.3290 18 -41.3455 19 -41.2645 20 -41.9467
21 -39.6126 22 -41.5340 23 -41.3057 24 -41.3727 25 -41.3091
26 -41.3356 27 -41.1939 28 -41.5030 29 -41.3601 30 -41.1796
31 -41.1863 32 -41.4383 33 -41.3695 34 -41.5183 35 -41.6566
36 -41.7595 37 -41.7606 38 -41.4859 39 -41.6430 40 -78.8756
E-fermi : -4.4325 XC(G=0): -1.3683 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6903 2.00000
2 -25.4725 2.00000
3 -25.4381 2.00000
4 -25.2918 2.00000
5 -25.2005 2.00000
6 -22.4951 2.00000
7 -21.9956 2.00000
8 -21.7313 2.00000
9 -21.6335 2.00000
10 -21.5027 2.00000
11 -17.2150 2.00000
12 -17.1284 2.00000
13 -17.0126 2.00000
14 -16.9368 2.00000
15 -14.9035 2.00000
16 -14.4220 2.00000
17 -14.3753 2.00000
18 -14.3614 2.00000
19 -12.3464 2.00000
20 -11.2448 2.00000
21 -11.1263 2.00000
22 -10.9380 2.00000
23 -10.7649 2.00000
24 -10.7160 2.00000
25 -10.6476 2.00000
26 -10.5760 2.00000
27 -10.4971 2.00000
28 -10.4240 2.00000
29 -10.4013 2.00000
30 -10.2621 2.00000
31 -9.7865 2.00000
32 -9.1148 2.00000
33 -9.0433 2.00000
34 -9.0004 2.00000
35 -8.9733 2.00000
36 -8.8694 2.00000
37 -8.6288 2.00000
38 -8.5648 2.00000
39 -8.4701 2.00000
40 -8.3805 2.00000
41 -7.5169 2.00000
42 -7.2724 2.00000
43 -7.0676 2.00000
44 -5.9361 2.00000
45 -5.6945 2.00000
46 -4.8532 2.01130
47 -4.5904 1.97437
48 -4.5400 1.77981
49 -4.4814 1.40010
50 -4.4129 0.83443
51 -1.2418 -0.00000
52 -0.4130 -0.00000
53 0.0072 -0.00000
54 0.1091 -0.00000
55 0.1486 -0.00000
56 0.2952 -0.00000
57 0.3565 -0.00000
58 0.5917 -0.00000
59 0.6926 -0.00000
60 0.7284 -0.00000
61 0.8425 -0.00000
62 0.9418 0.00000
63 0.9598 0.00000
64 0.9777 0.00000
65 1.0396 0.00000
66 1.0806 0.00000
67 1.2168 0.00000
68 1.2614 0.00000
69 1.3367 0.00000
70 1.3909 0.00000
71 1.4575 0.00000
72 1.4631 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
-24.921 0.023 -0.000 0.011 -0.001 7.506 -0.012 0.000
0.023 -24.912 0.000 0.007 -0.001 -0.012 7.502 -0.000
-0.000 0.000 -24.918 0.024 0.011 0.000 -0.000 7.505
0.011 0.007 0.024 -24.938 0.037 -0.005 -0.003 -0.011
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3227.41325 1640.22985 2174.28067 -264.59004 -212.33142 -366.13689
Hartree 4569.55601 3070.52904 3531.95982 -199.15162 -135.29869 -352.55402
E(xc) -385.96080 -386.22841 -385.85722 -0.19712 -0.21876 -0.08163
Local -8868.96438 -5798.47260 -6776.91912 459.02211 343.55626 716.29149
n-local -115.12124 -115.72890 -113.62362 -0.07688 -0.66368 4.68435
augment 192.96798 194.40422 193.12705 0.01971 -0.22973 -0.14231
Kinetic 1364.39265 1378.26495 1359.86593 4.78623 5.04951 -2.60251
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6086646 -4.8939653 -5.0586278 -0.1876241 -0.1365034 -0.5415157
in kB -1.7131024 -2.3232593 -2.4014278 -0.0890688 -0.0648008 -0.2570679
external PRESSURE = -2.1459298 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
-----------------------------------------------------------------------------------------------
-.274E+02 -.822E+01 0.261E+02 0.272E+02 0.693E+01 -.275E+02 0.200E+00 0.125E+01 0.134E+01 0.105E-01 0.251E-01 0.395E-01
-.254E+02 -.228E+03 0.745E+02 0.192E+02 0.223E+03 -.649E+02 0.613E+01 0.504E+01 -.970E+01 0.811E-03 -.966E-03 0.103E-01
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0.873E+02 -.567E+01 -.359E+02 -.627E+02 0.570E+01 0.249E+02 -.246E+02 -.302E-01 0.110E+02 0.123E-01 0.819E-02 0.206E-01
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-.653E+02 0.499E+02 0.547E+02 0.695E+02 -.530E+02 -.563E+02 -.416E+01 0.311E+01 0.161E+01 -.562E-03 0.130E-03 0.204E-03
0.390E+02 0.477E+02 0.724E+02 -.435E+02 -.498E+02 -.746E+02 0.450E+01 0.209E+01 0.213E+01 0.116E-03 0.678E-03 0.507E-03
0.436E+02 0.825E+02 0.157E+02 -.481E+02 -.851E+02 -.172E+02 0.447E+01 0.256E+01 0.153E+01 -.202E-03 0.977E-03 0.934E-03
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-.622E+02 0.761E+02 0.915E+01 0.664E+02 -.793E+02 -.104E+02 -.421E+01 0.320E+01 0.124E+01 -.333E-03 0.525E-03 0.632E-03
0.150E+02 -.717E+02 0.314E+02 -.128E+02 0.757E+02 -.346E+02 -.222E+01 -.404E+01 0.323E+01 0.207E-02 -.125E-02 0.344E-02
0.806E+02 -.203E+01 0.271E+02 -.851E+02 0.450E+00 -.294E+02 0.443E+01 0.157E+01 0.228E+01 0.378E-02 0.256E-02 0.553E-02
0.445E+02 -.484E+02 -.596E+02 -.460E+02 0.505E+02 0.642E+02 0.142E+01 -.212E+01 -.459E+01 0.319E-02 -.132E-02 -.115E-04
0.335E+02 0.352E+01 -.821E+02 -.345E+02 -.211E+01 0.871E+02 0.913E+00 -.142E+01 -.496E+01 0.262E-02 0.162E-02 -.163E-02
-.905E+01 0.761E+02 -.261E+02 0.127E+02 -.804E+02 0.261E+02 -.370E+01 0.425E+01 -.422E-01 0.120E-02 0.383E-02 0.119E-02
0.749E+02 0.457E+02 0.281E+01 -.794E+02 -.475E+02 -.465E+01 0.456E+01 0.186E+01 0.181E+01 0.377E-02 0.297E-02 0.461E-02
0.333E+03 0.177E+03 0.274E+03 -.335E+03 -.191E+03 -.305E+03 0.159E+01 0.138E+02 0.313E+02 0.221E-01 -.549E-02 0.534E-02
-----------------------------------------------------------------------------------------------
0.167E+02 -.197E+02 -.249E+02 0.455E-12 0.853E-13 0.114E-12 -.168E+02 0.197E+02 0.248E+02 0.542E-01 0.510E-01 0.122E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15388 7.24321 7.12829 0.028833 -0.011197 -0.001499
8.46400 9.10969 6.32234 0.014766 0.003282 -0.024094
8.58811 7.20535 9.14105 0.008707 0.010012 -0.011390
9.47617 5.81884 6.39568 0.018036 -0.006429 -0.014569
4.83979 7.26529 8.46267 -0.017130 0.013853 0.022755
9.69445 9.83905 6.53211 0.014005 0.004923 0.005708
7.66261 9.57334 5.20915 0.002581 0.002513 -0.013555
10.00251 7.22795 9.48986 0.006940 -0.004192 0.008633
7.76957 7.93962 10.09120 0.000521 0.002001 -0.008504
9.50543 5.73511 4.94121 0.038045 -0.010057 -0.010830
9.30975 4.51114 7.02031 0.017496 -0.011373 0.007567
3.92927 8.34679 8.31250 -0.027222 -0.012943 0.008599
4.35611 6.18659 9.25523 -0.023569 0.008428 0.012747
9.49328 10.92537 6.60977 0.000304 0.001770 0.008686
10.18576 9.52393 7.46475 0.006835 -0.004732 -0.012132
10.42213 9.70239 5.70397 0.006226 0.018101 -0.008179
7.40406 10.64283 5.33848 -0.004444 -0.004252 -0.001584
6.73042 8.99435 5.14363 0.007334 -0.009501 -0.012052
8.19241 9.48259 4.23711 0.004745 0.012390 -0.007683
5.73025 6.86881 7.14346 0.015845 0.026526 0.068018
2.83269 5.76769 5.66554 -0.047625 0.025738 0.057946
10.60362 6.71885 8.72177 0.004681 -0.008018 0.002768
10.40357 8.25671 9.61810 0.008215 -0.004565 0.001888
10.16069 6.70047 10.45052 -0.005152 -0.001080 0.000121
7.91466 7.51571 11.10372 -0.005457 0.001431 -0.015040
6.70386 7.85240 9.82626 0.001521 0.004807 -0.017945
8.02178 9.02014 10.15224 0.001220 0.005281 -0.007248
9.65018 6.73493 4.50387 0.012941 -0.003022 -0.007902
10.35119 5.09861 4.62182 0.011827 0.003880 -0.002097
8.58060 5.30089 4.50776 0.015633 -0.014759 -0.005719
8.38679 3.98457 6.69896 0.015826 -0.007701 -0.023754
9.28005 4.61248 8.11581 0.006742 -0.015218 -0.018918
10.16719 3.86345 6.76006 0.016879 -0.005481 -0.011096
4.36537 9.13696 7.68496 -0.015381 0.011088 0.014356
2.97842 8.00660 7.83510 -0.005982 -0.009306 -0.018414
3.62967 8.78523 9.29059 -0.050327 -0.010483 -0.000664
4.15874 6.49981 10.30551 -0.054623 -0.008678 -0.008255
5.08004 5.35943 9.26659 -0.011711 0.006341 0.016636
3.38177 5.80161 8.87327 -0.011444 -0.009831 -0.028059
6.41484 6.67291 6.40989 -0.006638 0.010454 0.054752
-----------------------------------------------------------------------------------
total drift: -0.000712 -0.016787 0.005743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6214469459 eV
energy without entropy= -204.5147128165 energy(sigma->0) = -204.58586890
d Force = 0.1646360E-03[ 0.162E-03, 0.167E-03] d Energy = 0.1809936E-03-0.164E-04
d Force =-0.1517606E+00[-0.152E+00,-0.152E+00] d Ewald =-0.1517606E+00 0.273E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.176E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.0776
eigenvalue spectrum of G is 24.2559 24.2559 11.8272 2.5123 2.5123 2.3842 2.3842 1.3679 1.3679 0.5894
0.5894 0.5895 0.5895 0.4692 0.4692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2705165E-02 (-0.3537996E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3334184 magnetization
free energy = -0.204618741480E+03 energy without entropy= -0.204512670155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1144463E-02 (-0.9880206E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3338039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1713
0.1713
free energy = -0.204619885943E+03 energy without entropy= -0.204506986794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9395465E-03 (-0.6796090E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3316812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
0.6686 0.0865
free energy = -0.204618946396E+03 energy without entropy= -0.204514328817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8577100E-03 (-0.8616201E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3401122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3859
0.9868 0.1038 0.0672
free energy = -0.204619804106E+03 energy without entropy= -0.204517912592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7521840E-03 (-0.4827625E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3326822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6379
1.3960 0.9882 0.1040 0.0635
free energy = -0.204619051922E+03 energy without entropy= -0.204512566848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2755736E-03 (-0.5580816E-04)
number of electron 97.9999995 magnetization
augmentation part 10.3332700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
1.9880 1.0342 0.0636 0.1039 0.2593
free energy = -0.204619327496E+03 energy without entropy= -0.204511835398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6223599E-04 (-0.3027904E-04)
number of electron 97.9999995 magnetization
augmentation part 10.3332248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.1833 1.0056 0.6603 0.1039 0.0636 0.2518
free energy = -0.204619265260E+03 energy without entropy= -0.204512396415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3055398E-04 (-0.6106881E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3332007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.2903 0.9837 0.9837 0.0636 0.1039 0.2782 0.2476
free energy = -0.204619295814E+03 energy without entropy= -0.204512387704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.2831390E-05 (-0.2360462E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3332007 magnetization
free energy = -0.204619292982E+03 energy without entropy= -0.204512437869E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8284 2 -72.8767 3 -72.7608 4 -72.7488 5 -72.9899
6 -58.8197 7 -58.6161 8 -58.6989 9 -58.5741 10 -58.6177
11 -58.5945 12 -58.8058 13 -58.7891 14 -41.4833 15 -41.7078
16 -41.3917 17 -41.3293 18 -41.3419 19 -41.2641 20 -41.9424
21 -39.6120 22 -41.5330 23 -41.3045 24 -41.3728 25 -41.3096
26 -41.3405 27 -41.1930 28 -41.5036 29 -41.3606 30 -41.1800
31 -41.1858 32 -41.4416 33 -41.3691 34 -41.5175 35 -41.6572
36 -41.7608 37 -41.7637 38 -41.4866 39 -41.6427 40 -78.8722
E-fermi : -4.4323 XC(G=0): -1.3618 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6896 2.00000
2 -25.4721 2.00000
3 -25.4369 2.00000
4 -25.2917 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3226.95729 1639.86475 2177.60380 -264.39726 -212.89050 -364.47046
Hartree 4569.25202 3070.83719 3535.04941 -199.05659 -135.79303 -351.12253
E(xc) -385.96908 -386.23638 -385.86074 -0.19728 -0.21959 -0.08203
Local -8868.18000 -5798.46025 -6783.27513 458.75984 344.57573 713.17393
n-local -115.14960 -115.76680 -113.64358 -0.07891 -0.66719 4.71442
augment 192.96739 194.40835 193.12585 0.01618 -0.22619 -0.14573
Kinetic 1364.46881 1378.42249 1359.88601 4.78389 5.09888 -2.63419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5452842 -4.8227848 -5.0065212 -0.1701196 -0.1219015 -0.5666000
in kB -1.6830145 -2.2894686 -2.3766918 -0.0807591 -0.0578690 -0.2689759
external PRESSURE = -2.1163916 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
-----------------------------------------------------------------------------------------------
-.274E+02 -.798E+01 0.249E+02 0.273E+02 0.673E+01 -.263E+02 0.208E+00 0.124E+01 0.138E+01 0.447E-04 0.459E-03 -.787E-02
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0.878E+02 -.536E+01 -.356E+02 -.632E+02 0.539E+01 0.246E+02 -.246E+02 -.852E-02 0.110E+02 -.202E-03 -.261E-02 -.406E-02
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0.721E+02 -.811E+01 0.501E+02 -.770E+02 0.512E+01 -.505E+02 0.483E+01 0.298E+01 0.378E+00 0.301E-03 0.231E-04 0.238E-03
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-.339E+02 -.367E+02 0.756E+02 0.347E+02 0.417E+02 -.779E+02 -.762E+00 -.500E+01 0.228E+01 -.280E-03 0.185E-03 0.270E-03
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0.390E+02 0.478E+02 0.724E+02 -.434E+02 -.499E+02 -.746E+02 0.450E+01 0.209E+01 0.213E+01 -.179E-03 0.206E-03 0.316E-03
0.436E+02 0.825E+02 0.157E+02 -.480E+02 -.851E+02 -.173E+02 0.447E+01 0.256E+01 0.153E+01 -.106E-03 0.318E-03 0.160E-03
-.164E+02 0.546E+02 -.702E+02 0.163E+02 -.542E+02 0.758E+02 0.148E+00 -.446E+00 -.558E+01 -.305E-03 0.520E-04 -.329E-03
-.622E+02 0.761E+02 0.916E+01 0.665E+02 -.793E+02 -.104E+02 -.421E+01 0.320E+01 0.124E+01 -.214E-03 0.122E-04 0.898E-04
0.151E+02 -.717E+02 0.314E+02 -.129E+02 0.758E+02 -.346E+02 -.222E+01 -.404E+01 0.323E+01 0.864E-04 -.269E-03 -.469E-04
0.807E+02 -.208E+01 0.271E+02 -.851E+02 0.506E+00 -.293E+02 0.443E+01 0.156E+01 0.227E+01 0.141E-03 -.224E-03 -.238E-03
0.445E+02 -.484E+02 -.597E+02 -.459E+02 0.505E+02 0.643E+02 0.141E+01 -.211E+01 -.460E+01 0.619E-04 0.848E-04 0.404E-04
0.335E+02 0.342E+01 -.821E+02 -.345E+02 -.199E+01 0.871E+02 0.908E+00 -.144E+01 -.496E+01 0.171E-03 -.944E-04 0.236E-04
-.900E+01 0.761E+02 -.261E+02 0.127E+02 -.804E+02 0.262E+02 -.370E+01 0.426E+01 -.440E-01 0.108E-03 0.114E-03 -.251E-03
0.749E+02 0.457E+02 0.271E+01 -.795E+02 -.475E+02 -.453E+01 0.457E+01 0.186E+01 0.180E+01 0.150E-03 -.713E-04 -.333E-03
0.333E+03 0.177E+03 0.274E+03 -.335E+03 -.190E+03 -.306E+03 0.158E+01 0.137E+02 0.313E+02 -.462E-03 0.343E-02 -.241E-02
-----------------------------------------------------------------------------------------------
0.167E+02 -.196E+02 -.248E+02 -.398E-12 0.256E-12 0.000E+00 -.167E+02 0.196E+02 0.248E+02 -.865E-02 0.393E-02 -.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15228 7.24355 7.13001 0.029489 -0.014208 -0.003282
8.46210 9.10972 6.32363 0.013324 0.007121 -0.027496
8.58825 7.20530 9.14269 0.001596 0.006938 -0.016164
9.47390 5.81888 6.39652 0.021124 -0.004329 -0.010672
4.84142 7.26396 8.45917 -0.019362 0.021162 0.025422
9.69317 9.83816 6.53212 0.023166 -0.007784 0.013046
7.66171 9.57310 5.20951 0.000400 -0.004425 -0.011849
10.00287 7.22852 9.49043 0.009165 -0.003704 0.003139
7.77041 7.93964 10.09352 0.005522 0.007964 -0.011755
9.50321 5.73604 4.94212 0.041385 -0.013255 -0.010472
9.30839 4.51117 7.02115 0.016493 -0.016299 -0.004806
3.93142 8.34640 8.31058 -0.021088 -0.019662 0.009174
4.35846 6.18656 9.25378 -0.030240 0.006264 0.003629
9.49322 10.92432 6.60907 -0.001647 0.013632 0.008954
10.18457 9.52312 7.46493 0.005680 -0.002325 -0.015613
10.42040 9.69989 5.70391 0.007098 0.019109 -0.009117
7.40412 10.64272 5.33789 -0.005728 0.001628 -0.000767
6.72904 8.99491 5.14378 0.007947 -0.010132 -0.010866
8.19189 9.48114 4.23792 0.006886 0.011990 -0.009811
5.72976 6.86858 7.14131 0.007667 0.029187 0.072344
2.83305 5.76567 5.66103 -0.046609 0.025430 0.057054
10.60377 6.71953 8.72195 0.002176 -0.006316 0.005198
10.40354 8.25744 9.61827 0.009054 -0.004002 0.001638
10.16192 6.70129 10.45095 -0.004850 -0.002960 0.002494
7.91582 7.51562 11.10587 -0.005332 -0.000052 -0.013693
6.70468 7.85307 9.82922 -0.001678 0.003692 -0.019006
8.02327 9.02006 10.15449 0.000146 0.003665 -0.006412
9.64727 6.73616 4.50547 0.013122 0.000104 -0.009085
10.34947 5.10046 4.62217 0.011204 0.003535 -0.001209
8.57880 5.30155 4.50825 0.013268 -0.015778 -0.005358
8.38578 3.98382 6.69968 0.017495 -0.005683 -0.023095
9.27855 4.61245 8.11633 0.006676 -0.013992 -0.008992
10.16621 3.86380 6.76091 0.015321 -0.003365 -0.010688
4.36741 9.13706 7.68340 -0.016445 0.007667 0.016901
2.98003 8.00722 7.83383 -0.007184 -0.008048 -0.018519
3.63338 8.78320 9.28970 -0.052230 -0.005076 0.000245
4.16232 6.50204 10.30332 -0.055023 -0.010333 0.000025
5.08196 5.35894 9.26548 -0.013558 0.008727 0.017207
3.38335 5.80165 8.87341 -0.007899 -0.010618 -0.024930
6.41449 6.67503 6.40735 0.003471 0.004530 0.047187
-----------------------------------------------------------------------------------
total drift: -0.000026 -0.017606 0.003940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6192929823 eV
energy without entropy= -204.5124378686 energy(sigma->0) = -204.58367461
d Force =-0.2164253E-02[-0.222E-02,-0.211E-02] d Energy =-0.2153964E-02-0.103E-04
d Force =-0.2502070E+01[-0.250E+01,-0.251E+01] d Ewald =-0.2502070E+01-0.286E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.183E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.8904
eigenvalue spectrum of G is 24.3816 24.3816 9.1335 3.3765 1.8091 2.1779 2.1779 1.7215 0.6143 1.1784
0.6067 0.6067 0.5633 0.5633 0.0636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2053477E-03 (-0.1012848E-02)
number of electron 97.9999995 magnetization
augmentation part 10.3333540 magnetization
free energy = -0.204619090466E+03 energy without entropy= -0.204512370594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4300354E-04 (-0.2778597E-04)
number of electron 97.9999995 magnetization
augmentation part 10.3328019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1610
0.1610
free energy = -0.204619133470E+03 energy without entropy= -0.204510864744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.4769130E-04 (-0.7882500E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3334373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4849
0.8648 0.1050
free energy = -0.204619085778E+03 energy without entropy= -0.204512669581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2461626E-04 (-0.3682752E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3329392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3913
0.9199 0.1053 0.1489
free energy = -0.204619110395E+03 energy without entropy= -0.204512210182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.3009256E-05 (-0.7999081E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3329392 magnetization
free energy = -0.204619107385E+03 energy without entropy= -0.204512261135E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8283 2 -72.8780 3 -72.7596 4 -72.7495 5 -72.9913
6 -58.8191 7 -58.6161 8 -58.6991 9 -58.5744 10 -58.6176
11 -58.5949 12 -58.8063 13 -58.7896 14 -41.4803 15 -41.7089
16 -41.3917 17 -41.3280 18 -41.3421 19 -41.2639 20 -41.9390
21 -39.6114 22 -41.5334 23 -41.3058 24 -41.3729 25 -41.3107
26 -41.3388 27 -41.1943 28 -41.5024 29 -41.3608 30 -41.1801
31 -41.1868 32 -41.4401 33 -41.3694 34 -41.5190 35 -41.6562
36 -41.7600 37 -41.7626 38 -41.4861 39 -41.6437 40 -78.8716
E-fermi : -4.4324 XC(G=0): -1.3610 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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67 1.2238 0.00000
68 1.2721 0.00000
69 1.3365 0.00000
70 1.3937 0.00000
71 1.4612 0.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3226.98542 1639.69653 2178.05761 -264.51115 -213.04884 -364.25277
Hartree 4569.42980 3071.09549 3535.70911 -199.22633 -136.06175 -351.16083
E(xc) -385.96883 -386.23616 -385.85972 -0.19746 -0.21984 -0.08222
Local -8868.37117 -5798.54799 -6784.37798 459.05097 344.98516 712.99523
n-local -115.15787 -115.77400 -113.66391 -0.08349 -0.67786 4.71372
augment 192.96920 194.40935 193.12929 0.01618 -0.22356 -0.14599
Kinetic 1364.53141 1378.47852 1359.95817 4.78729 5.13987 -2.62790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4741759 -4.7703870 -4.9395773 -0.1639981 -0.1068078 -0.5607512
in kB -1.6492580 -2.2645943 -2.3449122 -0.0778530 -0.0507037 -0.2661993
external PRESSURE = -2.0862549 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
-----------------------------------------------------------------------------------------------
-.275E+02 -.780E+01 0.247E+02 0.273E+02 0.661E+01 -.261E+02 0.214E+00 0.123E+01 0.139E+01 0.321E-01 -.533E-01 0.938E-02
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0.436E+02 0.825E+02 0.157E+02 -.480E+02 -.851E+02 -.172E+02 0.447E+01 0.257E+01 0.153E+01 0.505E-04 -.227E-03 -.762E-03
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0.151E+02 -.717E+02 0.314E+02 -.129E+02 0.758E+02 -.346E+02 -.221E+01 -.404E+01 0.323E+01 -.301E-02 0.520E-02 -.448E-02
0.807E+02 -.208E+01 0.271E+02 -.851E+02 0.513E+00 -.293E+02 0.443E+01 0.156E+01 0.227E+01 -.823E-02 -.166E-02 -.637E-02
0.445E+02 -.483E+02 -.597E+02 -.459E+02 0.504E+02 0.643E+02 0.141E+01 -.211E+01 -.460E+01 -.559E-02 0.462E-02 0.202E-02
0.335E+02 0.340E+01 -.822E+02 -.345E+02 -.197E+01 0.871E+02 0.907E+00 -.144E+01 -.496E+01 -.331E-02 -.387E-02 0.569E-02
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0.749E+02 0.457E+02 0.270E+01 -.795E+02 -.475E+02 -.453E+01 0.457E+01 0.186E+01 0.180E+01 -.701E-02 -.630E-02 -.373E-02
0.333E+03 0.177E+03 0.275E+03 -.335E+03 -.190E+03 -.306E+03 0.160E+01 0.137E+02 0.313E+02 -.225E-02 -.391E-01 -.220E-01
-----------------------------------------------------------------------------------------------
0.166E+02 -.194E+02 -.248E+02 0.000E+00 -.568E-13 0.114E-12 -.166E+02 0.195E+02 0.248E+02 0.266E-01 -.150E+00 -.766E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15211 7.24359 7.13020 0.030286 -0.013310 -0.004343
8.46169 9.10967 6.32383 0.014923 0.006674 -0.026372
8.58839 7.20534 9.14290 0.005049 0.007210 -0.015409
9.47340 5.81882 6.39658 0.020658 -0.007113 -0.013358
4.84165 7.26389 8.45875 -0.019708 0.020049 0.025991
9.69298 9.83777 6.53212 0.018036 0.000820 0.009532
7.66160 9.57293 5.20950 0.000603 -0.000914 -0.011577
10.00312 7.22864 9.49065 0.006473 -0.004976 0.004532
7.77069 7.93971 10.09382 -0.000678 0.005034 -0.013707
9.50300 5.73609 4.94218 0.038623 -0.005614 -0.010408
9.30826 4.51106 7.02107 0.015612 -0.014168 0.002669
3.93175 8.34633 8.31030 -0.026254 -0.025619 0.010366
4.35860 6.18661 9.25345 -0.025436 0.010273 0.005683
9.49311 10.92415 6.60903 -0.000073 0.008490 0.008871
10.18431 9.52286 7.46483 0.007803 -0.004103 -0.011872
10.42004 9.69949 5.70383 0.008246 0.018424 -0.009742
7.40405 10.64266 5.33780 -0.005326 -0.000680 -0.001105
6.72887 8.99490 5.14364 0.007722 -0.010875 -0.010535
8.19189 9.48096 4.23799 0.007059 0.011541 -0.009898
5.72958 6.86883 7.14152 0.009704 0.028535 0.069252
2.83294 5.76540 5.66037 -0.046070 0.025371 0.056819
10.60403 6.71964 8.72225 0.003022 -0.006918 0.004088
10.40372 8.25754 9.61851 0.009187 -0.003197 0.001437
10.16214 6.70142 10.45124 -0.005120 -0.002329 0.001332
7.91595 7.51565 11.10615 -0.004388 -0.000245 -0.013495
6.70485 7.85315 9.82946 0.001527 0.004324 -0.017825
8.02351 9.02005 10.15480 0.001280 0.005735 -0.006165
9.64699 6.73643 4.50568 0.012612 -0.003441 -0.007654
10.34930 5.10078 4.62223 0.014041 0.001061 -0.001737
8.57865 5.30167 4.50805 0.013574 -0.015901 -0.004458
8.38577 3.98350 6.69979 0.016248 -0.005919 -0.024089
9.27844 4.61240 8.11641 0.006621 -0.014746 -0.013698
10.16617 3.86387 6.76094 0.016515 -0.004034 -0.011603
4.36750 9.13714 7.68322 -0.015148 0.007787 0.016541
2.98016 8.00717 7.83362 -0.003897 -0.006056 -0.017335
3.63378 8.78278 9.28961 -0.051760 -0.003798 -0.001049
4.16264 6.50250 10.30299 -0.054369 -0.012404 -0.001795
5.08216 5.35886 9.26539 -0.016638 0.012229 0.016679
3.38354 5.80177 8.87331 -0.010136 -0.012465 -0.025868
6.41436 6.67571 6.40710 -0.000425 0.005269 0.051303
-----------------------------------------------------------------------------------
total drift: -0.002094 -0.017363 0.001734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6191073853 eV
energy without entropy= -204.5122611351 energy(sigma->0) = -204.58349197
d Force =-0.1846410E-03[-0.190E-03,-0.179E-03] d Energy =-0.1855971E-03 0.956E-06
d Force =-0.3137175E+00[-0.314E+00,-0.314E+00] d Ewald =-0.3137175E+00-0.392E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.180E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.0346
eigenvalue spectrum of G is 19.0501 19.0501 7.8835 2.6191 2.1202 2.1202 1.7033 1.2583 1.1846 0.7957
0.7957 0.4454 0.4454 0.6697 0.3784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3126155E-02 (-0.2185336E+00)
number of electron 98.0000000 magnetization
augmentation part 10.3346794 magnetization
free energy = -0.204622236549E+03 energy without entropy= -0.204513994809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1671549E-01 (-0.1505432E-01)
number of electron 98.0000000 magnetization
augmentation part 10.3118518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0964
0.0964
free energy = -0.204638952042E+03 energy without entropy= -0.204558407255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1837300E-01 (-0.1610001E-01)
number of electron 97.9999999 magnetization
augmentation part 10.3419460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2705
0.4742 0.0667
free energy = -0.204620579046E+03 energy without entropy= -0.204519738063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6859629E-02 (-0.1948179E-02)
number of electron 98.0000000 magnetization
augmentation part 10.3256751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3837
0.9836 0.0647 0.1029
free energy = -0.204627438675E+03 energy without entropy= -0.204508566554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2803704E-02 (-0.6561145E-03)
number of electron 98.0000000 magnetization
augmentation part 10.3355059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
1.2153 0.4286 0.0640 0.1008
free energy = -0.204624634971E+03 energy without entropy= -0.204518441867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7422041E-03 (-0.2047914E-03)
number of electron 98.0000000 magnetization
augmentation part 10.3342904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
2.0854 0.9331 0.2405 0.0641 0.1005
free energy = -0.204625377175E+03 energy without entropy= -0.204520030419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2113860E-04 (-0.6494692E-04)
number of electron 98.0000000 magnetization
augmentation part 10.3338057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
2.3158 0.9695 0.9015 0.0641 0.1005 0.2419
free energy = -0.204625398314E+03 energy without entropy= -0.204519754705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8010273E-04 (-0.1784949E-04)
number of electron 98.0000000 magnetization
augmentation part 10.3336027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.3240 0.9568 0.9568 0.0641 0.1005 0.2422 0.3781
free energy = -0.204625478416E+03 energy without entropy= -0.204519660110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.2606931E-05 (-0.6588572E-05)
number of electron 98.0000000 magnetization
augmentation part 10.3336027 magnetization
free energy = -0.204625475809E+03 energy without entropy= -0.204519493855E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8267 2 -72.8752 3 -72.7604 4 -72.7537 5 -72.9910
6 -58.8182 7 -58.6143 8 -58.7012 9 -58.5734 10 -58.6204
11 -58.5974 12 -58.8067 13 -58.7902 14 -41.4785 15 -41.7080
16 -41.3902 17 -41.3247 18 -41.3398 19 -41.2630 20 -41.9270
21 -39.6122 22 -41.5355 23 -41.3093 24 -41.3728 25 -41.3091
26 -41.3342 27 -41.1959 28 -41.5039 29 -41.3639 30 -41.1818
31 -41.1862 32 -41.4462 33 -41.3704 34 -41.5179 35 -41.6526
36 -41.7623 37 -41.7631 38 -41.4873 39 -41.6411 40 -78.8653
E-fermi : -4.4321 XC(G=0): -1.3698 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6864 2.00000
2 -25.4706 2.00000
3 -25.4370 2.00000
4 -25.2893 2.00000
5 -25.1982 2.00000
6 -22.4895 2.00000
7 -21.9968 2.00000
8 -21.7265 2.00000
9 -21.6330 2.00000
10 -21.5049 2.00000
11 -17.2127 2.00000
12 -17.1253 2.00000
13 -17.0147 2.00000
14 -16.9408 2.00000
15 -14.9050 2.00000
16 -14.4215 2.00000
17 -14.3763 2.00000
18 -14.3639 2.00000
19 -12.3458 2.00000
20 -11.2482 2.00000
21 -11.1251 2.00000
22 -10.9413 2.00000
23 -10.7655 2.00000
24 -10.7132 2.00000
25 -10.6470 2.00000
26 -10.5747 2.00000
27 -10.4981 2.00000
28 -10.4258 2.00000
29 -10.4035 2.00000
30 -10.2660 2.00000
31 -9.7824 2.00000
32 -9.1134 2.00000
33 -9.0412 2.00000
34 -8.9998 2.00000
35 -8.9742 2.00000
36 -8.8699 2.00000
37 -8.6288 2.00000
38 -8.5603 2.00000
39 -8.4730 2.00000
40 -8.3849 2.00000
41 -7.5172 2.00000
42 -7.2741 2.00000
43 -7.0650 2.00000
44 -5.9271 2.00000
45 -5.6945 2.00000
46 -4.8524 2.01136
47 -4.5892 1.97246
48 -4.5403 1.78355
49 -4.4820 1.40846
50 -4.4112 0.82417
51 -1.2362 -0.00000
52 -0.4143 -0.00000
53 0.0059 -0.00000
54 0.1079 -0.00000
55 0.1480 -0.00000
56 0.2929 -0.00000
57 0.3555 -0.00000
58 0.5919 -0.00000
59 0.6899 -0.00000
60 0.7276 -0.00000
61 0.8432 -0.00000
62 0.9379 0.00000
63 0.9585 0.00000
64 0.9768 0.00000
65 1.0378 0.00000
66 1.0798 0.00000
67 1.2190 0.00000
68 1.2593 0.00000
69 1.3360 0.00000
70 1.3920 0.00000
71 1.4579 0.00000
72 1.4604 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
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0.023 -24.911 0.000 0.006 -0.001 -0.011 7.501 -0.000
0.001 0.000 -24.917 0.024 0.010 -0.000 -0.000 7.505
0.010 0.006 0.024 -24.936 0.036 -0.005 -0.003 -0.011
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total augmentation occupancy for first ion, spin component: 1
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-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.001 0.000 -0.138 -0.001 0.001 0.084
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0.079 -0.001 -0.029 0.074 0.065 0.112 0.007 -0.034 0.100 0.098 0.001 0.004 -0.027 -0.213 -1.275 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3229.79688 1636.36120 2172.29933 -268.07817 -213.99620 -368.25728
Hartree 4571.64771 3067.22819 3530.41738 -201.74313 -136.61501 -354.22128
E(xc) -385.96269 -386.23421 -385.86228 -0.20031 -0.22086 -0.08352
Local -8873.53348 -5791.29510 -6773.28530 465.02549 346.53998 720.03382
n-local -115.14260 -115.74267 -113.68765 -0.14086 -0.68479 4.63871
augment 192.97957 194.40468 193.13451 0.02824 -0.22583 -0.13295
Kinetic 1364.53660 1378.34690 1359.85161 4.93557 5.08519 -2.56071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5701581 -4.8231326 -5.0245339 -0.1731764 -0.1175130 -0.5832072
in kB -1.6948226 -2.2896337 -2.3852428 -0.0822102 -0.0557857 -0.2768596
external PRESSURE = -2.1232330 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.164E+02 -.194E+02 -.248E+02 -.171E-12 0.853E-13 0.341E-12 -.164E+02 0.194E+02 0.247E+02 -.757E-02 0.316E-01 0.470E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15641 7.24207 7.12692 0.004898 -0.011639 0.012442
8.46361 9.10814 6.32092 0.017606 0.011576 -0.033056
8.59195 7.20699 9.13978 0.010290 0.006264 -0.015389
9.47527 5.81690 6.39304 0.025559 -0.010210 -0.012242
4.83836 7.26764 8.46633 -0.023521 0.012394 0.030746
9.69346 9.83782 6.53125 0.020329 0.005264 0.014715
7.66288 9.57231 5.20735 -0.004354 0.003600 -0.004412
10.00523 7.22810 9.49313 0.002206 -0.012580 -0.000378
7.77049 7.94000 10.08825 0.001667 -0.002816 -0.004192
9.50853 5.73411 4.93883 0.027864 -0.000896 -0.015156
9.31205 4.50926 7.01830 0.010564 -0.016317 -0.010410
3.92578 8.34707 8.31407 -0.028007 -0.017857 0.004719
4.35265 6.18765 9.25618 -0.018286 0.011552 0.006729
9.49176 10.92371 6.61160 0.000350 0.006268 0.007010
10.18504 9.52100 7.46325 0.008789 -0.003192 -0.012724
10.42109 9.70323 5.70286 0.007708 0.018477 -0.010945
7.40212 10.64110 5.33849 -0.002607 -0.004849 -0.001893
6.73156 8.99222 5.13976 0.007313 -0.011494 -0.010347
8.19381 9.48450 4.23597 0.009673 0.010510 -0.013056
5.73030 6.87625 7.15354 0.012945 0.024645 0.066069
2.82983 5.76921 5.66781 -0.048651 0.026193 0.059251
10.60876 6.71834 8.72710 -0.000902 -0.004814 0.005657
10.40656 8.25634 9.62268 0.010749 0.001137 0.000803
10.15970 6.70066 10.45451 -0.005197 -0.001148 -0.001868
7.91345 7.51627 11.10136 -0.005397 0.003085 -0.021166
6.70544 7.85177 9.82068 0.001555 0.005322 -0.016652
8.02142 9.02063 10.14972 0.001787 0.009156 -0.005695
9.65551 6.73425 4.50278 0.011294 -0.003765 -0.007385
10.35459 5.09763 4.62134 0.019687 -0.002600 -0.003953
8.58475 5.30119 4.50153 0.017195 -0.014856 -0.001707
8.38969 3.98020 6.69853 0.019973 -0.003206 -0.023200
9.28348 4.61104 8.11331 0.005590 -0.013476 -0.003957
10.17037 3.86309 6.75734 0.018589 -0.005595 -0.011064
4.36009 9.13822 7.68623 -0.015015 0.004873 0.019060
2.97568 8.00374 7.83676 -0.000786 -0.005653 -0.018767
3.62495 8.78449 9.29214 -0.053288 -0.004611 -0.001786
4.15243 6.50073 10.30591 -0.054029 -0.013572 -0.006628
5.07629 5.35997 9.26876 -0.016183 0.014246 0.016213
3.37894 5.80420 8.87088 -0.008983 -0.013694 -0.027549
6.41140 6.67965 6.41593 0.011021 0.004278 0.052163
-----------------------------------------------------------------------------------
total drift: -0.001752 -0.016511 0.010273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6254758093 eV
energy without entropy= -204.5194938551 energy(sigma->0) = -204.59014849
d Force = 0.6352372E-02[ 0.617E-02, 0.653E-02] d Energy = 0.6368424E-02-0.161E-04
d Force = 0.6282154E+01[ 0.632E+01, 0.625E+01] d Ewald = 0.6282157E+01-0.324E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.182E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.1710
eigenvalue spectrum of G is 25.7110 25.7110 7.1794 3.9028 3.9028 2.7392 1.2883 1.2883 1.6355 1.6355
0.7877 0.7877 0.1444 0.2289 0.6219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7690730E-02 (-0.1762300E+00)
number of electron 97.9999996 magnetization
augmentation part 10.3318393 magnetization
free energy = -0.204617787686E+03 energy without entropy= -0.204513671337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1987777E-01 (-0.2144660E-01)
number of electron 97.9999996 magnetization
augmentation part 10.3588851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0908
0.0908
free energy = -0.204637665459E+03 energy without entropy= -0.204530782929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2329911E-01 (-0.2138543E-01)
number of electron 97.9999997 magnetization
augmentation part 10.3258465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2292
0.3902 0.0682
free energy = -0.204614366352E+03 energy without entropy= -0.204503391177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6922495E-02 (-0.1316589E-02)
number of electron 97.9999996 magnetization
augmentation part 10.3397630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3895
0.9927 0.0660 0.1099
free energy = -0.204621288848E+03 energy without entropy= -0.204526887924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1495072E-02 (-0.3218438E-03)
number of electron 97.9999997 magnetization
augmentation part 10.3323269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
1.2317 0.5108 0.0657 0.1089
free energy = -0.204619793775E+03 energy without entropy= -0.204513952849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4720490E-03 (-0.1611221E-03)
number of electron 97.9999997 magnetization
augmentation part 10.3329787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
2.0725 0.9051 0.0657 0.1086 0.2426
free energy = -0.204620265824E+03 energy without entropy= -0.204513233454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8780617E-04 (-0.6615763E-04)
number of electron 97.9999997 magnetization
augmentation part 10.3332263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7495
2.2962 0.8921 0.8921 0.0657 0.1086 0.2422
free energy = -0.204620178018E+03 energy without entropy= -0.204513529873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8993103E-04 (-0.2996571E-04)
number of electron 97.9999996 magnetization
augmentation part 10.3333862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.3176 0.9316 0.9316 0.0657 0.1086 0.2424 0.2972
free energy = -0.204620267949E+03 energy without entropy= -0.204513417983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1443427E-04 (-0.1200287E-04)
number of electron 97.9999997 magnetization
augmentation part 10.3333604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.3323 1.0902 1.0902 0.8007 0.0657 0.1086 0.2422 0.2962
free energy = -0.204620253515E+03 energy without entropy= -0.204513664984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4308073E-05 (-0.8799131E-06)
number of electron 97.9999997 magnetization
augmentation part 10.3333604 magnetization
free energy = -0.204620257823E+03 energy without entropy= -0.204513650183E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8268 2 -72.8768 3 -72.7611 4 -72.7489 5 -72.9907
6 -58.8184 7 -58.6151 8 -58.6992 9 -58.5748 10 -58.6176
11 -58.5944 12 -58.8068 13 -58.7900 14 -41.4780 15 -41.7110
16 -41.3923 17 -41.3268 18 -41.3388 19 -41.2645 20 -41.9371
21 -39.6118 22 -41.5397 23 -41.3017 24 -41.3717 25 -41.3134
26 -41.3420 27 -41.1902 28 -41.5051 29 -41.3608 30 -41.1813
31 -41.1863 32 -41.4390 33 -41.3696 34 -41.5170 35 -41.6557
36 -41.7620 37 -41.7640 38 -41.4872 39 -41.6429 40 -78.8688
E-fermi : -4.4321 XC(G=0): -1.3560 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6881 2.00000
2 -25.4708 2.00000
3 -25.4358 2.00000
4 -25.2901 2.00000
5 -25.1980 2.00000
6 -22.4923 2.00000
7 -21.9955 2.00000
8 -21.7294 2.00000
9 -21.6337 2.00000
10 -21.5032 2.00000
11 -17.2155 2.00000
12 -17.1266 2.00000
13 -17.0139 2.00000
14 -16.9384 2.00000
15 -14.9035 2.00000
16 -14.4217 2.00000
17 -14.3757 2.00000
18 -14.3620 2.00000
19 -12.3461 2.00000
20 -11.2466 2.00000
21 -11.1258 2.00000
22 -10.9399 2.00000
23 -10.7641 2.00000
24 -10.7156 2.00000
25 -10.6469 2.00000
26 -10.5760 2.00000
27 -10.4970 2.00000
28 -10.4237 2.00000
29 -10.4022 2.00000
30 -10.2636 2.00000
31 -9.7826 2.00000
32 -9.1156 2.00000
33 -9.0425 2.00000
34 -8.9997 2.00000
35 -8.9733 2.00000
36 -8.8697 2.00000
37 -8.6315 2.00000
38 -8.5609 2.00000
39 -8.4730 2.00000
40 -8.3827 2.00000
41 -7.5162 2.00000
42 -7.2708 2.00000
43 -7.0673 2.00000
44 -5.9308 2.00000
45 -5.6923 2.00000
46 -4.8520 2.01143
47 -4.5898 1.97420
48 -4.5398 1.78135
49 -4.4807 1.39865
50 -4.4124 0.83437
51 -1.2396 -0.00000
52 -0.4103 -0.00000
53 0.0078 -0.00000
54 0.1110 -0.00000
55 0.1503 -0.00000
56 0.2982 -0.00000
57 0.3619 -0.00000
58 0.5929 -0.00000
59 0.6983 -0.00000
60 0.7452 -0.00000
61 0.8460 -0.00000
62 0.9459 0.00000
63 0.9630 0.00000
64 0.9852 0.00000
65 1.0516 0.00000
66 1.0837 0.00000
67 1.2255 0.00000
68 1.2800 0.00000
69 1.3358 0.00000
70 1.3944 0.00000
71 1.4631 0.00000
72 1.4741 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
-24.919 0.024 0.000 0.011 -0.001 7.505 -0.012 0.000
0.024 -24.910 0.000 0.007 -0.001 -0.012 7.501 -0.000
0.000 0.000 -24.916 0.024 0.011 0.000 -0.000 7.504
0.011 0.007 0.024 -24.937 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.011 0.037 -24.917 0.001 0.001 -0.005
7.505 -0.012 0.000 -0.005 0.001 2.446 0.005 -0.000
-0.012 7.501 -0.000 -0.003 0.001 0.005 2.448 0.000
0.000 -0.000 7.504 -0.011 -0.005 -0.000 0.000 2.446
-0.005 -0.003 -0.011 7.514 -0.017 0.002 0.001 0.004
0.001 0.001 -0.005 -0.017 7.504 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.001
-0.000 -0.002 -0.001 -0.006 0.001 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.001 -0.005
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.004 -0.002 0.000 -0.005 -0.001 0.004 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.000 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 0.001 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.001 0.000 -0.139 -0.002 0.001 0.084
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.046 -0.012
0.001 -0.000 0.000 2.004 0.000 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.002 0.049 -0.119 -0.001
0.001 0.001 -0.000 0.000 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.090 0.010 -0.106 0.054
0.018 -0.004 -0.000 0.006 0.003 0.107 -0.027 0.007 0.031 0.005 0.002 0.001 0.199 -0.001 -0.345 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.097 -0.008 0.011 0.034 0.007 -0.003 -0.342 0.018 -0.016 0.111
-0.000 -0.000 0.021 0.003 0.000 0.007 -0.008 0.125 0.029 0.003 0.009 -0.001 0.018 0.480 0.111 -0.004
0.006 0.000 0.003 0.016 0.006 0.031 0.011 0.029 0.078 0.042 0.037 0.006 0.006 0.130 -0.313 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.003 0.042 0.119 -0.001 0.000 -0.299 0.041 -0.304 0.102
0.000 0.001 0.000 0.001 0.000 0.002 0.007 0.009 0.037 -0.001 1.688 0.103 -0.023 -0.048 0.012 0.010
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.013 -0.003 -0.013 -0.007 0.003
0.075 -0.139 0.020 0.002 -0.090 0.199 -0.342 0.018 0.006 -0.299 -0.023 -0.003 4.008 -0.022 0.059 -1.270
0.001 -0.002 0.154 0.049 0.010 -0.001 0.018 0.480 0.130 0.041 -0.048 -0.013 -0.022 4.005 0.511 0.016
-0.129 0.001 0.046 -0.119 -0.106 -0.345 -0.016 0.111 -0.313 -0.304 0.012 -0.007 0.059 0.511 3.933 -0.030
-0.043 0.084 -0.012 -0.001 0.054 -0.062 0.111 -0.004 0.006 0.102 0.010 0.003 -1.270 0.016 -0.030 0.427
-0.001 0.003 -0.092 -0.028 -0.005 0.005 0.003 -0.154 -0.032 -0.008 0.028 0.006 0.016 -1.278 -0.216 -0.003
0.079 -0.000 -0.028 0.074 0.064 0.112 0.007 -0.033 0.101 0.097 0.001 0.004 -0.030 -0.216 -1.272 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3226.85376 1640.60950 2176.69536 -264.66421 -213.10400 -365.05869
Hartree 4569.23591 3071.43141 3534.21695 -199.13764 -135.96014 -351.55963
E(xc) -385.97077 -386.23729 -385.86308 -0.19799 -0.21979 -0.08287
Local -8868.06992 -5799.81221 -6781.51972 459.07652 344.95697 714.20340
n-local -115.15381 -115.74426 -113.65958 -0.07858 -0.67666 4.70163
augment 192.96996 194.40425 193.13007 0.01736 -0.22470 -0.14308
Kinetic 1364.49889 1378.39537 1359.91225 4.80352 5.10718 -2.61801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5281146 -4.8453485 -4.9798878 -0.1810211 -0.1211472 -0.5572464
in kB -1.6748638 -2.3001800 -2.3640484 -0.0859342 -0.0575109 -0.2645356
external PRESSURE = -2.1130307 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
-----------------------------------------------------------------------------------------------
-.277E+02 -.806E+01 0.252E+02 0.275E+02 0.682E+01 -.266E+02 0.225E+00 0.124E+01 0.139E+01 -.265E-02 -.153E-01 0.750E-02
-.251E+02 -.228E+03 0.743E+02 0.189E+02 0.223E+03 -.646E+02 0.619E+01 0.499E+01 -.975E+01 -.152E-02 -.116E-02 0.186E-02
-.431E+02 0.676E+02 -.236E+03 0.365E+02 -.836E+02 0.232E+03 0.659E+01 0.159E+02 0.401E+01 -.159E-02 -.362E-02 0.202E-02
-.239E+03 0.135E+03 0.768E+02 0.253E+03 -.122E+03 -.680E+02 -.140E+02 -.127E+02 -.881E+01 -.387E-02 0.114E-02 0.384E-02
0.877E+02 -.537E+01 -.356E+02 -.632E+02 0.540E+01 0.247E+02 -.246E+02 -.536E-02 0.110E+02 0.556E-03 -.235E-02 -.392E-02
-.198E+03 -.209E+03 0.167E+02 0.200E+03 0.211E+03 -.165E+02 -.281E+01 -.190E+01 -.138E+00 0.346E-02 0.132E-02 0.193E-02
0.969E+02 -.173E+03 0.212E+03 -.992E+02 0.175E+03 -.215E+03 0.235E+01 -.106E+01 0.288E+01 -.393E-02 0.947E-03 -.178E-02
-.238E+03 0.793E+01 -.172E+03 0.241E+03 -.789E+01 0.173E+03 -.321E+01 -.236E-01 -.921E+00 -.244E-02 -.305E-03 -.177E-02
0.675E+02 -.101E+03 -.251E+03 -.698E+02 0.103E+03 0.253E+03 0.229E+01 -.178E+01 -.221E+01 0.106E-02 -.215E-02 0.183E-02
-.968E+02 0.919E+02 0.261E+03 0.966E+02 -.926E+02 -.264E+03 0.179E+00 0.626E+00 0.330E+01 -.384E-02 0.860E-03 0.260E-02
-.656E+02 0.281E+03 -.443E+02 0.651E+02 -.284E+03 0.455E+02 0.540E+00 0.309E+01 -.122E+01 -.321E-02 0.307E-02 0.170E-02
0.187E+03 -.156E+03 -.611E+01 -.188E+03 0.158E+03 0.534E+01 0.152E+01 -.231E+01 0.772E+00 0.240E-02 -.793E-04 -.260E-02
0.136E+03 0.157E+03 -.136E+03 -.137E+03 -.159E+03 0.137E+03 0.588E+00 0.258E+01 -.122E+01 0.314E-02 -.115E-02 -.166E-02
-.155E+02 -.953E+02 -.319E+01 0.145E+02 0.101E+03 0.360E+01 0.944E+00 -.531E+01 -.399E+00 0.247E-03 0.478E-03 0.232E-03
-.668E+02 -.301E+02 -.474E+02 0.694E+02 0.286E+02 0.521E+02 -.255E+01 0.150E+01 -.471E+01 0.382E-03 -.234E-03 0.598E-03
-.740E+02 -.257E+02 0.553E+02 0.775E+02 0.251E+02 -.593E+02 -.352E+01 0.651E+00 0.396E+01 0.578E-03 0.110E-03 -.317E-04
0.296E+02 -.897E+02 0.218E+02 -.309E+02 0.949E+02 -.212E+02 0.131E+01 -.519E+01 -.599E+00 -.588E-03 0.360E-03 -.974E-04
0.721E+02 -.809E+01 0.501E+02 -.770E+02 0.511E+01 -.505E+02 0.483E+01 0.298E+01 0.376E+00 -.828E-03 -.281E-03 0.176E-04
-.186E+02 -.225E+02 0.916E+02 0.211E+02 0.220E+02 -.963E+02 -.249E+01 0.440E+00 0.468E+01 -.151E-03 0.684E-04 -.609E-03
0.838E+02 0.745E+01 -.169E+02 -.881E+02 -.632E+01 0.213E+02 0.432E+01 -.111E+01 -.437E+01 -.179E-03 -.262E-03 -.281E-04
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.309E-01 0.130E-01 0.341E-01 0.155E-03 0.208E-03 0.348E-03
-.846E+02 0.311E+02 0.353E+01 0.877E+02 -.337E+02 -.742E+01 -.314E+01 0.261E+01 0.388E+01 -.584E-03 0.527E-04 0.649E-04
-.625E+02 -.619E+02 -.392E+02 0.644E+02 0.668E+02 0.399E+02 -.195E+01 -.488E+01 -.641E+00 -.376E-03 -.195E-03 -.170E-03
-.429E+02 0.351E+02 -.824E+02 0.437E+02 -.377E+02 0.871E+02 -.808E+00 0.259E+01 -.468E+01 -.544E-03 -.109E-03 -.145E-03
0.137E+00 0.135E+02 -.973E+02 0.519E+00 -.156E+02 0.102E+03 -.661E+00 0.206E+01 -.496E+01 -.993E-04 0.938E-04 -.682E-03
0.600E+02 -.152E+02 -.422E+02 -.654E+02 0.148E+02 0.409E+02 0.544E+01 0.434E+00 0.131E+01 0.230E-03 -.372E-03 0.217E-03
-.637E+01 -.841E+02 -.473E+02 0.753E+01 0.893E+02 0.476E+02 -.117E+01 -.516E+01 -.314E+00 -.425E-04 -.671E-03 0.311E-03
-.339E+02 -.367E+02 0.756E+02 0.347E+02 0.417E+02 -.779E+02 -.760E+00 -.500E+01 0.228E+01 -.384E-03 -.521E-04 0.279E-03
-.654E+02 0.498E+02 0.547E+02 0.696E+02 -.529E+02 -.564E+02 -.417E+01 0.310E+01 0.161E+01 -.415E-04 -.217E-03 0.107E-03
0.390E+02 0.478E+02 0.724E+02 -.435E+02 -.499E+02 -.746E+02 0.450E+01 0.210E+01 0.213E+01 -.256E-03 0.210E-03 0.479E-03
0.436E+02 0.825E+02 0.157E+02 -.480E+02 -.851E+02 -.173E+02 0.447E+01 0.256E+01 0.153E+01 -.196E-03 0.549E-03 0.365E-03
-.164E+02 0.546E+02 -.702E+02 0.162E+02 -.542E+02 0.758E+02 0.151E+00 -.443E+00 -.558E+01 -.484E-03 0.572E-03 -.696E-04
-.622E+02 0.761E+02 0.914E+01 0.665E+02 -.793E+02 -.104E+02 -.421E+01 0.320E+01 0.123E+01 -.232E-03 0.130E-03 0.190E-03
0.150E+02 -.717E+02 0.313E+02 -.128E+02 0.758E+02 -.345E+02 -.222E+01 -.404E+01 0.323E+01 0.404E-04 -.469E-03 -.574E-04
0.806E+02 -.208E+01 0.271E+02 -.851E+02 0.508E+00 -.294E+02 0.442E+01 0.156E+01 0.228E+01 0.327E-03 -.203E-03 -.460E-03
0.445E+02 -.483E+02 -.597E+02 -.460E+02 0.504E+02 0.643E+02 0.142E+01 -.211E+01 -.460E+01 0.308E-03 0.779E-04 -.164E-03
0.336E+02 0.342E+01 -.821E+02 -.346E+02 -.199E+01 0.871E+02 0.914E+00 -.144E+01 -.496E+01 0.421E-03 -.155E-03 -.162E-03
-.904E+01 0.761E+02 -.261E+02 0.127E+02 -.803E+02 0.262E+02 -.370E+01 0.425E+01 -.455E-01 0.791E-04 0.358E-03 -.282E-03
0.749E+02 0.457E+02 0.276E+01 -.794E+02 -.476E+02 -.460E+01 0.456E+01 0.186E+01 0.181E+01 0.352E-03 -.125E-03 -.443E-03
0.333E+03 0.177E+03 0.274E+03 -.335E+03 -.190E+03 -.305E+03 0.161E+01 0.137E+02 0.313E+02 0.302E-02 -.539E-02 -.446E-02
-----------------------------------------------------------------------------------------------
0.166E+02 -.196E+02 -.248E+02 0.284E-12 -.142E-12 -.114E-12 -.166E+02 0.196E+02 0.248E+02 -.113E-01 -.242E-01 0.690E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15349 7.24383 7.12937 0.021032 -0.014974 0.005329
8.46236 9.10988 6.32350 0.021088 0.009129 -0.026764
8.58843 7.20585 9.14238 0.001706 0.003273 -0.019867
9.47435 5.81875 6.39659 0.024806 -0.004510 -0.019107
4.84062 7.26405 8.45969 -0.015661 0.018208 0.026583
9.69364 9.83808 6.53195 0.009750 0.013425 0.006324
7.66224 9.57305 5.20932 -0.015717 -0.004131 -0.009763
10.00302 7.22815 9.48999 -0.001254 0.017563 0.030833
7.77037 7.93953 10.09349 0.015297 0.024981 -0.021974
9.50347 5.73593 4.94207 0.044762 -0.013511 -0.004773
9.30874 4.51097 7.02060 0.015803 -0.014558 0.009693
3.93091 8.34654 8.31068 -0.027556 -0.024562 0.003752
4.35787 6.18616 9.25398 -0.031727 0.014513 -0.000663
9.49336 10.92459 6.60937 0.001444 0.002024 0.007906
10.18483 9.52317 7.46438 0.012440 -0.007235 -0.004335
10.42067 9.70053 5.70369 0.010003 0.017024 -0.012758
7.40392 10.64257 5.33782 -0.003594 0.000263 -0.001228
6.72942 8.99468 5.14376 0.013076 -0.007678 -0.011417
8.19192 9.48130 4.23768 0.011192 0.011240 -0.014022
5.73056 6.86931 7.14310 0.011486 0.026875 0.066988
2.83105 5.76650 5.66302 -0.047254 0.025614 0.057645
10.60351 6.71942 8.72204 0.013359 -0.016678 -0.009671
10.40378 8.25741 9.61814 0.007924 -0.013690 -0.000095
10.16181 6.70124 10.45098 -0.005026 -0.001475 -0.003727
7.91596 7.51552 11.10545 -0.004617 -0.004677 -0.004807
6.70474 7.85346 9.82914 -0.004922 0.001749 -0.020544
8.02354 9.02028 10.15465 -0.003134 -0.006092 -0.005987
9.64711 6.73603 4.50545 0.012855 0.001930 -0.010631
10.34998 5.10075 4.62210 0.011611 0.002713 -0.001948
8.57920 5.30094 4.50872 0.010904 -0.016419 -0.007756
8.38629 3.98385 6.69869 0.014952 -0.007843 -0.024328
9.27836 4.61181 8.11608 0.006900 -0.014529 -0.017022
10.16664 3.86371 6.76077 0.017242 -0.004572 -0.012422
4.36744 9.13736 7.68385 -0.017756 0.005395 0.019911
2.97986 8.00721 7.83258 -0.001662 -0.006489 -0.016453
3.63147 8.78289 9.28946 -0.052440 -0.004035 0.001916
4.16048 6.50164 10.30329 -0.054901 -0.011739 -0.000315
5.08204 5.35914 9.26603 -0.014182 0.008561 0.017618
3.38326 5.80072 8.87257 -0.006129 -0.010870 -0.024841
6.41502 6.67491 6.40869 -0.002099 0.005784 0.052722
-----------------------------------------------------------------------------------
total drift: -0.000447 -0.014240 0.007002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6202578231 eV
energy without entropy= -204.5136501831 energy(sigma->0) = -204.58472194
d Force =-0.5204968E-02[-0.543E-02,-0.498E-02] d Energy =-0.5217986E-02 0.130E-04
d Force =-0.5701215E+01[-0.567E+01,-0.573E+01] d Ewald =-0.5701216E+01 0.156E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.202E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5458
eigenvalue spectrum of G is 29.0859 29.0859 6.4490 3.8804 3.8804 2.2287 1.8983 1.8983 1.9398 0.1299
0.2348 0.2348 0.7716 0.7716 0.6977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4116331E-02 (-0.6966805E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3325269 magnetization
free energy = -0.204616137184E+03 energy without entropy= -0.204511477782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1096548E-01 (-0.1118133E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3488642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0902
0.0902
free energy = -0.204627102667E+03 energy without entropy= -0.204512462575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1440429E-01 (-0.1187798E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3269644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1661
0.2631 0.0691
free energy = -0.204612698381E+03 energy without entropy= -0.204502360706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4309046E-02 (-0.7303615E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3370839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3987
1.0259 0.1048 0.0654
free energy = -0.204617007427E+03 energy without entropy= -0.204515796528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1191580E-03 (-0.1159251E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3326317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
1.3047 0.6067 0.1048 0.0651
free energy = -0.204616888269E+03 energy without entropy= -0.204510736123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1379699E-03 (-0.6618998E-04)
number of electron 97.9999995 magnetization
augmentation part 10.3330029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
2.0981 0.9328 0.0651 0.1048 0.2425
free energy = -0.204617026239E+03 energy without entropy= -0.204509586963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7545558E-04 (-0.3218048E-04)
number of electron 97.9999995 magnetization
augmentation part 10.3332126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7713
2.3206 0.9480 0.9480 0.0651 0.1048 0.2416
free energy = -0.204616950783E+03 energy without entropy= -0.204509965226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4807428E-04 (-0.5862207E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3332788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
2.3254 0.9597 0.9597 0.0651 0.1048 0.2418 0.3770
free energy = -0.204616998858E+03 energy without entropy= -0.204510017371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.3654977E-06 (-0.1855965E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3332788 magnetization
free energy = -0.204616998492E+03 energy without entropy= -0.204510093543E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8268 2 -72.8762 3 -72.7603 4 -72.7480 5 -72.9912
6 -58.8182 7 -58.6148 8 -58.6979 9 -58.5760 10 -58.6162
11 -58.5929 12 -58.8085 13 -58.7916 14 -41.4815 15 -41.7063
16 -41.3927 17 -41.3289 18 -41.3398 19 -41.2641 20 -41.9402
21 -39.6120 22 -41.5320 23 -41.3039 24 -41.3733 25 -41.3130
26 -41.3415 27 -41.1931 28 -41.5027 29 -41.3600 30 -41.1812
31 -41.1872 32 -41.4352 33 -41.3697 34 -41.5204 35 -41.6591
36 -41.7596 37 -41.7634 38 -41.4875 39 -41.6463 40 -78.8699
E-fermi : -4.4327 XC(G=0): -1.3470 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6895 2.00000
2 -25.4714 2.00000
3 -25.4350 2.00000
4 -25.2907 2.00000
5 -25.1978 2.00000
6 -22.4946 2.00000
7 -21.9954 2.00000
8 -21.7306 2.00000
9 -21.6351 2.00000
10 -21.5036 2.00000
11 -17.2174 2.00000
12 -17.1264 2.00000
13 -17.0123 2.00000
14 -16.9366 2.00000
15 -14.9034 2.00000
16 -14.4221 2.00000
17 -14.3762 2.00000
18 -14.3616 2.00000
19 -12.3461 2.00000
20 -11.2465 2.00000
21 -11.1260 2.00000
22 -10.9396 2.00000
23 -10.7645 2.00000
24 -10.7168 2.00000
25 -10.6474 2.00000
26 -10.5773 2.00000
27 -10.4960 2.00000
28 -10.4245 2.00000
29 -10.4026 2.00000
30 -10.2628 2.00000
31 -9.7820 2.00000
32 -9.1170 2.00000
33 -9.0433 2.00000
34 -9.0011 2.00000
35 -8.9736 2.00000
36 -8.8701 2.00000
37 -8.6352 2.00000
38 -8.5588 2.00000
39 -8.4686 2.00000
40 -8.3785 2.00000
41 -7.5166 2.00000
42 -7.2698 2.00000
43 -7.0696 2.00000
44 -5.9323 2.00000
45 -5.6913 2.00000
46 -4.8523 2.01151
47 -4.5908 1.97507
48 -4.5402 1.78013
49 -4.4807 1.39380
50 -4.4136 0.83950
51 -1.2408 -0.00000
52 -0.4084 -0.00000
53 0.0085 -0.00000
54 0.1128 -0.00000
55 0.1512 -0.00000
56 0.3002 -0.00000
57 0.3665 -0.00000
58 0.5937 -0.00000
59 0.6994 -0.00000
60 0.7538 -0.00000
61 0.8486 -0.00000
62 0.9487 0.00000
63 0.9662 0.00000
64 0.9909 0.00000
65 1.0585 0.00000
66 1.0873 0.00000
67 1.2334 0.00000
68 1.2900 0.00000
69 1.3460 0.00000
70 1.3977 0.00000
71 1.4666 0.00000
72 1.4790 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
-24.920 0.024 -0.000 0.011 -0.001 7.505 -0.012 0.000
0.024 -24.910 0.000 0.007 -0.001 -0.012 7.501 -0.000
-0.000 0.000 -24.916 0.024 0.011 0.000 -0.000 7.504
0.011 0.007 0.024 -24.937 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.011 0.037 -24.917 0.001 0.001 -0.006
7.505 -0.012 0.000 -0.005 0.001 2.446 0.005 -0.000
-0.012 7.501 -0.000 -0.003 0.001 0.005 2.448 0.000
0.000 -0.000 7.504 -0.011 -0.006 -0.000 0.000 2.446
-0.005 -0.003 -0.011 7.514 -0.017 0.002 0.001 0.004
0.001 0.001 -0.006 -0.017 7.504 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.000 -0.002 -0.001 -0.006 0.001 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.001 -0.005
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.000
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.000 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 0.000 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.001 0.000 -0.139 -0.003 0.000 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.154 0.046 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.002 0.048 -0.120 -0.001
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.090 0.010 -0.105 0.054
0.018 -0.004 -0.000 0.006 0.003 0.108 -0.027 0.007 0.031 0.005 0.002 0.001 0.198 -0.002 -0.346 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.097 -0.008 0.012 0.034 0.007 -0.003 -0.343 0.017 -0.017 0.111
-0.000 -0.000 0.021 0.003 0.000 0.007 -0.008 0.125 0.029 0.003 0.009 -0.001 0.017 0.480 0.109 -0.004
0.006 0.000 0.003 0.016 0.006 0.031 0.012 0.029 0.079 0.042 0.037 0.006 0.005 0.129 -0.315 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.003 0.042 0.119 -0.002 0.000 -0.299 0.040 -0.303 0.102
0.000 0.001 0.000 0.001 0.000 0.002 0.007 0.009 0.037 -0.002 1.688 0.103 -0.024 -0.050 0.012 0.010
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.013 -0.003 -0.013 -0.007 0.003
0.075 -0.139 0.020 0.002 -0.090 0.198 -0.343 0.017 0.005 -0.299 -0.024 -0.003 4.011 -0.021 0.061 -1.272
0.000 -0.003 0.154 0.048 0.010 -0.002 0.017 0.480 0.129 0.040 -0.050 -0.013 -0.021 4.007 0.516 0.015
-0.129 0.000 0.046 -0.120 -0.105 -0.346 -0.017 0.109 -0.315 -0.303 0.012 -0.007 0.061 0.516 3.929 -0.031
-0.043 0.085 -0.012 -0.001 0.054 -0.062 0.111 -0.004 0.006 0.102 0.010 0.003 -1.272 0.015 -0.031 0.427
-0.000 0.003 -0.092 -0.027 -0.005 0.005 0.003 -0.154 -0.032 -0.008 0.029 0.006 0.015 -1.278 -0.218 -0.003
0.080 0.000 -0.027 0.075 0.064 0.112 0.008 -0.033 0.101 0.096 0.001 0.004 -0.031 -0.218 -1.270 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3225.23571 1643.36012 2179.68233 -262.73912 -212.84421 -362.99358
Hartree 4568.00805 3073.97267 3536.97035 -197.73022 -135.77739 -349.70721
E(xc) -385.97766 -386.24117 -385.86465 -0.19687 -0.21935 -0.08329
Local -8865.18385 -5805.10134 -6787.31118 455.82351 344.48497 710.29108
n-local -115.16189 -115.72439 -113.64762 -0.06048 -0.67725 4.73146
augment 192.96503 194.40118 193.12988 0.01074 -0.22291 -0.14801
Kinetic 1364.52219 1378.42288 1359.92850 4.72721 5.12949 -2.65413
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4845521 -4.8021857 -5.0045238 -0.1652238 -0.1266554 -0.5636881
in kB -1.6541838 -2.2796898 -2.3757436 -0.0784349 -0.0601258 -0.2675936
external PRESSURE = -2.1032057 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
-----------------------------------------------------------------------------------------------
-.274E+02 -.900E+01 0.239E+02 0.272E+02 0.776E+01 -.253E+02 0.213E+00 0.126E+01 0.140E+01 0.352E-02 -.211E-01 -.119E-01
-.250E+02 -.228E+03 0.739E+02 0.188E+02 0.223E+03 -.642E+02 0.622E+01 0.496E+01 -.980E+01 -.188E-02 -.459E-03 0.200E-02
-.427E+02 0.679E+02 -.236E+03 0.361E+02 -.839E+02 0.232E+03 0.662E+01 0.160E+02 0.398E+01 -.418E-03 -.296E-02 0.624E-03
-.240E+03 0.135E+03 0.766E+02 0.254E+03 -.122E+03 -.678E+02 -.141E+02 -.128E+02 -.882E+01 -.448E-02 0.138E-02 0.323E-02
0.885E+02 -.492E+01 -.351E+02 -.640E+02 0.490E+01 0.240E+02 -.245E+02 0.461E-01 0.111E+02 -.226E-03 -.412E-02 -.819E-02
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0.968E+02 -.174E+03 0.212E+03 -.991E+02 0.175E+03 -.215E+03 0.235E+01 -.106E+01 0.288E+01 -.256E-02 -.580E-03 0.149E-02
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0.674E+02 -.101E+03 -.251E+03 -.697E+02 0.103E+03 0.253E+03 0.226E+01 -.179E+01 -.222E+01 0.390E-03 0.787E-03 0.506E-02
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0.187E+03 -.156E+03 -.623E+01 -.189E+03 0.158E+03 0.548E+01 0.151E+01 -.232E+01 0.770E+00 0.263E-02 -.283E-04 -.487E-02
0.136E+03 0.157E+03 -.136E+03 -.137E+03 -.159E+03 0.138E+03 0.582E+00 0.259E+01 -.122E+01 0.324E-02 -.242E-02 -.316E-02
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0.295E+02 -.897E+02 0.219E+02 -.308E+02 0.949E+02 -.214E+02 0.130E+01 -.520E+01 -.591E+00 -.425E-03 0.278E-04 0.135E-03
0.722E+02 -.821E+01 0.501E+02 -.770E+02 0.523E+01 -.505E+02 0.484E+01 0.297E+01 0.373E+00 -.356E-03 -.231E-03 0.253E-03
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0.840E+02 0.768E+01 -.167E+02 -.883E+02 -.656E+01 0.211E+02 0.434E+01 -.110E+01 -.437E+01 -.298E-03 -.285E-03 -.125E-03
0.232E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.190E+02 -.307E-01 0.130E-01 0.340E-01 0.190E-03 0.192E-03 0.369E-03
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-.338E+02 -.367E+02 0.757E+02 0.345E+02 0.417E+02 -.780E+02 -.748E+00 -.500E+01 0.228E+01 -.552E-03 -.360E-03 0.981E-03
-.654E+02 0.497E+02 0.548E+02 0.696E+02 -.528E+02 -.565E+02 -.417E+01 0.309E+01 0.162E+01 -.368E-03 -.373E-04 0.726E-03
0.390E+02 0.479E+02 0.724E+02 -.435E+02 -.501E+02 -.746E+02 0.450E+01 0.210E+01 0.212E+01 -.164E-04 0.410E-03 0.123E-02
0.436E+02 0.826E+02 0.158E+02 -.480E+02 -.851E+02 -.174E+02 0.447E+01 0.256E+01 0.154E+01 0.271E-03 0.121E-02 0.149E-03
-.163E+02 0.547E+02 -.702E+02 0.161E+02 -.543E+02 0.758E+02 0.157E+00 -.439E+00 -.557E+01 -.401E-03 0.545E-03 -.128E-02
-.623E+02 0.761E+02 0.910E+01 0.665E+02 -.793E+02 -.103E+02 -.421E+01 0.320E+01 0.123E+01 -.654E-03 0.804E-03 -.329E-04
0.150E+02 -.718E+02 0.312E+02 -.128E+02 0.758E+02 -.344E+02 -.223E+01 -.404E+01 0.322E+01 0.113E-03 -.433E-03 -.427E-03
0.807E+02 -.220E+01 0.271E+02 -.851E+02 0.638E+00 -.294E+02 0.443E+01 0.155E+01 0.228E+01 0.256E-03 -.283E-03 -.807E-03
0.445E+02 -.483E+02 -.597E+02 -.460E+02 0.503E+02 0.643E+02 0.142E+01 -.210E+01 -.460E+01 0.184E-03 0.304E-03 -.162E-03
0.336E+02 0.331E+01 -.821E+02 -.345E+02 -.187E+01 0.871E+02 0.908E+00 -.145E+01 -.496E+01 0.319E-03 -.319E-03 -.453E-04
-.903E+01 0.761E+02 -.262E+02 0.127E+02 -.803E+02 0.262E+02 -.370E+01 0.425E+01 -.482E-01 0.962E-04 0.818E-04 -.590E-03
0.749E+02 0.457E+02 0.263E+01 -.795E+02 -.476E+02 -.445E+01 0.456E+01 0.187E+01 0.180E+01 0.275E-03 -.317E-03 -.722E-03
0.333E+03 0.177E+03 0.275E+03 -.334E+03 -.191E+03 -.306E+03 0.151E+01 0.137E+02 0.313E+02 0.581E-02 -.426E-02 -.628E-02
-----------------------------------------------------------------------------------------------
0.166E+02 -.196E+02 -.249E+02 0.341E-12 -.256E-12 0.171E-12 -.166E+02 0.196E+02 0.249E+02 -.193E-02 -.253E-01 -.170E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15174 7.24499 7.13093 0.024548 -0.010779 0.012703
8.46102 9.11083 6.32554 0.013999 0.011883 -0.035693
8.58662 7.20547 9.14430 0.004171 0.003626 -0.019232
9.47297 5.81977 6.39882 0.026993 -0.008064 -0.019062
4.84235 7.26177 8.45485 -0.012735 0.021035 0.026730
9.69297 9.83796 6.53191 0.027539 -0.000964 0.027150
7.66153 9.57321 5.21045 -0.012101 -0.007362 -0.013133
10.00203 7.22888 9.48916 0.007530 -0.001099 0.002647
7.77116 7.93977 10.09717 -0.005480 0.013816 -0.024387
9.49996 5.73703 4.94449 0.052667 -0.001590 -0.014189
9.30657 4.51174 7.02179 0.017259 -0.013588 0.026902
3.93433 8.34610 8.30769 -0.029541 -0.031507 0.018727
4.36121 6.18520 9.25195 -0.030274 0.018791 0.003756
9.49424 10.92440 6.60806 -0.001287 0.013917 0.007297
10.18442 9.52371 7.46498 0.007254 -0.002615 -0.015885
10.41978 9.69816 5.70388 0.009684 0.017046 -0.015110
7.40482 10.64312 5.33714 -0.004205 0.005546 -0.000352
6.72802 8.99618 5.14581 0.008786 -0.011118 -0.011667
8.19086 9.47900 4.23874 0.011414 0.011333 -0.010778
5.73099 6.86616 7.13783 0.004972 0.028722 0.070489
2.83057 5.76468 5.65965 -0.046342 0.025302 0.056847
10.60106 6.71995 8.71916 0.004176 -0.006499 0.006652
10.40248 8.25804 9.61577 0.011364 -0.004819 0.002833
10.16352 6.70192 10.44935 -0.005495 -0.004121 0.003350
7.91790 7.51493 11.10868 -0.004118 -0.003791 -0.006924
6.70459 7.85482 9.83479 0.007457 0.002506 -0.018318
8.02542 9.01992 10.15839 -0.000755 0.002212 -0.005726
9.64128 6.73755 4.50757 0.012091 -0.002928 -0.008933
10.34702 5.10359 4.62269 0.012302 -0.000271 -0.001315
8.57572 5.30080 4.51280 0.006614 -0.018532 -0.009832
8.38441 3.98530 6.69858 0.010757 -0.010485 -0.026271
9.27492 4.61179 8.11754 0.007434 -0.014538 -0.023686
10.16448 3.86427 6.76288 0.019903 -0.005773 -0.015195
4.37214 9.13711 7.68220 -0.017008 0.007606 0.017885
2.98290 8.00910 7.82901 -0.004021 -0.006979 -0.017365
3.63537 8.78085 9.28764 -0.049471 -0.004964 -0.006577
4.16513 6.50306 10.30090 -0.053739 -0.014740 -0.002660
5.08599 5.35849 9.26447 -0.018780 0.012175 0.017642
3.38633 5.79857 8.87284 -0.008873 -0.012230 -0.025447
6.41687 6.67350 6.40472 -0.004691 0.003842 0.046127
-----------------------------------------------------------------------------------
total drift: -0.004166 -0.009911 0.006427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6169984921 eV
energy without entropy= -204.5100935426 energy(sigma->0) = -204.58136351
d Force =-0.3271782E-02[-0.336E-02,-0.319E-02] d Energy =-0.3259331E-02-0.125E-04
d Force =-0.4119540E+01[-0.411E+01,-0.413E+01] d Ewald =-0.4119541E+01 0.505E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.213E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.2153
eigenvalue spectrum of G is 30.5879 30.5879 9.8205 5.1203 2.3059 2.9346 2.9346 3.1963 0.3386 0.3386
1.5559 1.2784 0.7817 0.7817 0.6668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4714506E-02 (-0.9439037E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3323393 magnetization
free energy = -0.204612284351E+03 energy without entropy= -0.204508605757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2465665E-01 (-0.2615804E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3545962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0896
0.0896
free energy = -0.204636940997E+03 energy without entropy= -0.204523128177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3173173E-01 (-0.2558632E-01)
number of electron 97.9999995 magnetization
augmentation part 10.3240652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1340
0.1970 0.0711
free energy = -0.204605209263E+03 energy without entropy= -0.204493189548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7616926E-02 (-0.1215274E-02)
number of electron 97.9999995 magnetization
augmentation part 10.3370509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
1.0715 0.1045 0.0665
free energy = -0.204612826189E+03 energy without entropy= -0.204510992920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3704936E-03 (-0.1478310E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3326113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
1.6547 0.8923 0.1047 0.0663
free energy = -0.204613196683E+03 energy without entropy= -0.204506526602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1885997E-03 (-0.2083735E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3331146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.0767 0.9720 0.0663 0.1046 0.3005
free energy = -0.204613385283E+03 energy without entropy= -0.204505793809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1309678E-03 (-0.1229860E-03)
number of electron 97.9999995 magnetization
augmentation part 10.3331228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7777
2.3072 0.9488 0.9488 0.0663 0.1046 0.2908
free energy = -0.204613254315E+03 energy without entropy= -0.204505882767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3658700E-04 (-0.6583355E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3331641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
2.3352 0.9773 0.9773 0.0663 0.1046 0.2968 0.3350
free energy = -0.204613290902E+03 energy without entropy= -0.204506302725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1561434E-05 (-0.1751843E-05)
number of electron 97.9999995 magnetization
augmentation part 10.3331641 magnetization
free energy = -0.204613289340E+03 energy without entropy= -0.204506074001E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8253 2 -72.8774 3 -72.7581 4 -72.7488 5 -72.9929
6 -58.8162 7 -58.6123 8 -58.6973 9 -58.5787 10 -58.6150
11 -58.5919 12 -58.8113 13 -58.7949 14 -41.4772 15 -41.7095
16 -41.3917 17 -41.3237 18 -41.3393 19 -41.2631 20 -41.9424
21 -39.6133 22 -41.5335 23 -41.3014 24 -41.3736 25 -41.3110
26 -41.3507 27 -41.1947 28 -41.5007 29 -41.3606 30 -41.1822
31 -41.1885 32 -41.4398 33 -41.3683 34 -41.5263 35 -41.6617
36 -41.7604 37 -41.7648 38 -41.4901 39 -41.6490 40 -78.8663
E-fermi : -4.4339 XC(G=0): -1.3446 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6890 2.00000
2 -25.4712 2.00000
3 -25.4331 2.00000
4 -25.2902 2.00000
5 -25.1962 2.00000
6 -22.4958 2.00000
7 -21.9931 2.00000
8 -21.7306 2.00000
9 -21.6370 2.00000
10 -21.5040 2.00000
11 -17.2199 2.00000
12 -17.1262 2.00000
13 -17.0126 2.00000
14 -16.9366 2.00000
15 -14.9040 2.00000
16 -14.4226 2.00000
17 -14.3772 2.00000
18 -14.3624 2.00000
19 -12.3475 2.00000
20 -11.2470 2.00000
21 -11.1277 2.00000
22 -10.9401 2.00000
23 -10.7641 2.00000
24 -10.7168 2.00000
25 -10.6474 2.00000
26 -10.5784 2.00000
27 -10.4945 2.00000
28 -10.4246 2.00000
29 -10.4037 2.00000
30 -10.2631 2.00000
31 -9.7801 2.00000
32 -9.1193 2.00000
33 -9.0418 2.00000
34 -9.0011 2.00000
35 -8.9730 2.00000
36 -8.8705 2.00000
37 -8.6422 2.00000
38 -8.5565 2.00000
39 -8.4691 2.00000
40 -8.3786 2.00000
41 -7.5169 2.00000
42 -7.2687 2.00000
43 -7.0708 2.00000
44 -5.9301 2.00000
45 -5.6899 2.00000
46 -4.8529 2.01162
47 -4.5914 1.97349
48 -4.5417 1.78172
49 -4.4814 1.38957
50 -4.4153 0.84360
51 -1.2388 -0.00000
52 -0.4076 -0.00000
53 0.0076 -0.00000
54 0.1134 -0.00000
55 0.1520 -0.00000
56 0.3002 -0.00000
57 0.3688 -0.00000
58 0.5936 -0.00000
59 0.6998 -0.00000
60 0.7558 -0.00000
61 0.8482 -0.00000
62 0.9493 0.00000
63 0.9667 0.00000
64 0.9941 0.00000
65 1.0608 0.00000
66 1.0880 0.00000
67 1.2362 0.00000
68 1.2915 0.00000
69 1.3475 0.00000
70 1.3989 0.00000
71 1.4692 0.00000
72 1.4810 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
-24.918 0.024 -0.000 0.011 -0.001 7.505 -0.012 0.000
0.024 -24.908 0.000 0.007 -0.001 -0.012 7.500 -0.000
-0.000 0.000 -24.915 0.025 0.012 0.000 -0.000 7.503
0.011 0.007 0.025 -24.936 0.037 -0.005 -0.003 -0.012
-0.001 -0.001 0.012 0.037 -24.916 0.001 0.001 -0.006
7.505 -0.012 0.000 -0.005 0.001 2.446 0.005 -0.000
-0.012 7.500 -0.000 -0.003 0.001 0.005 2.448 0.000
0.000 -0.000 7.503 -0.012 -0.006 -0.000 0.000 2.447
-0.005 -0.003 -0.012 7.513 -0.018 0.002 0.001 0.004
0.001 0.001 -0.006 -0.018 7.504 0.000 -0.000 0.002
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.001 -0.002 -0.001 -0.007 0.001 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.001 -0.005
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.001
0.000 0.004 0.008 0.001 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.000 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 -0.000 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.001 0.000 -0.140 -0.003 -0.000 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.153 0.045 -0.012
0.001 -0.000 0.000 2.004 0.001 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.001 0.047 -0.121 -0.000
0.001 0.001 -0.000 0.001 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.090 0.010 -0.105 0.055
0.018 -0.004 -0.000 0.006 0.003 0.108 -0.026 0.007 0.031 0.005 0.002 0.001 0.198 -0.003 -0.346 -0.062
-0.004 0.016 -0.000 0.000 0.006 -0.026 0.097 -0.008 0.012 0.034 0.007 -0.003 -0.344 0.017 -0.018 0.112
-0.000 -0.000 0.021 0.003 0.000 0.007 -0.008 0.125 0.029 0.003 0.009 -0.001 0.017 0.479 0.107 -0.003
0.006 0.000 0.003 0.016 0.006 0.031 0.012 0.029 0.079 0.042 0.038 0.006 0.004 0.127 -0.316 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.003 0.042 0.119 -0.002 0.000 -0.300 0.040 -0.301 0.103
0.000 0.001 0.000 0.001 0.000 0.002 0.007 0.009 0.038 -0.002 1.688 0.103 -0.023 -0.052 0.013 0.010
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.014 -0.003 -0.013 -0.007 0.003
0.075 -0.140 0.020 0.001 -0.090 0.198 -0.344 0.017 0.004 -0.300 -0.023 -0.003 4.023 -0.023 0.063 -1.276
-0.000 -0.003 0.153 0.047 0.010 -0.003 0.017 0.479 0.127 0.040 -0.052 -0.013 -0.023 4.011 0.519 0.016
-0.129 -0.000 0.045 -0.121 -0.105 -0.346 -0.018 0.107 -0.316 -0.301 0.013 -0.007 0.063 0.519 3.923 -0.031
-0.043 0.085 -0.012 -0.000 0.055 -0.062 0.112 -0.003 0.006 0.103 0.010 0.003 -1.276 0.016 -0.031 0.429
-0.000 0.004 -0.092 -0.027 -0.005 0.005 0.003 -0.153 -0.031 -0.008 0.030 0.006 0.016 -1.280 -0.219 -0.003
0.080 0.000 -0.027 0.075 0.063 0.112 0.008 -0.032 0.101 0.096 0.001 0.004 -0.032 -0.219 -1.268 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3222.93057 1646.86094 2183.71752 -260.80515 -213.15379 -360.72473
Hartree 4566.35878 3077.50339 3540.24590 -196.23764 -136.02037 -347.58009
E(xc) -385.98987 -386.24918 -385.86883 -0.19639 -0.21952 -0.08474
Local -8861.19861 -5812.24011 -6794.56011 452.47936 345.00824 705.89893
n-local -115.20775 -115.65673 -113.65039 -0.03161 -0.70120 4.76704
augment 192.96609 194.39078 193.13156 0.00323 -0.21567 -0.15062
Kinetic 1364.59241 1378.46602 1359.95193 4.64947 5.17680 -2.69610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4405122 -4.8170247 -4.9245561 -0.1387372 -0.1255108 -0.5703146
in kB -1.6332772 -2.2867341 -2.3377814 -0.0658612 -0.0595824 -0.2707393
external PRESSURE = -2.0859309 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
-----------------------------------------------------------------------------------------------
-.274E+02 -.992E+01 0.222E+02 0.272E+02 0.867E+01 -.237E+02 0.214E+00 0.125E+01 0.144E+01 0.144E-02 -.248E-01 0.385E-01
-.247E+02 -.229E+03 0.734E+02 0.184E+02 0.224E+03 -.635E+02 0.629E+01 0.486E+01 -.989E+01 -.306E-02 -.338E-02 0.787E-02
-.423E+02 0.681E+02 -.236E+03 0.357E+02 -.841E+02 0.232E+03 0.665E+01 0.160E+02 0.397E+01 -.182E-02 -.889E-02 0.733E-02
-.240E+03 0.135E+03 0.763E+02 0.254E+03 -.123E+03 -.675E+02 -.141E+02 -.128E+02 -.884E+01 -.897E-02 0.293E-02 0.903E-02
0.894E+02 -.438E+01 -.345E+02 -.650E+02 0.431E+01 0.233E+02 -.244E+02 0.109E+00 0.112E+02 0.299E-02 -.467E-02 -.527E-02
-.198E+03 -.209E+03 0.171E+02 0.201E+03 0.211E+03 -.170E+02 -.281E+01 -.189E+01 -.112E+00 0.854E-02 0.171E-02 0.570E-02
0.966E+02 -.174E+03 0.212E+03 -.990E+02 0.175E+03 -.215E+03 0.233E+01 -.104E+01 0.289E+01 -.777E-02 0.906E-03 -.482E-02
-.239E+03 0.787E+01 -.171E+03 0.242E+03 -.783E+01 0.172E+03 -.321E+01 -.246E-01 -.918E+00 -.115E-01 0.412E-03 -.846E-03
0.672E+02 -.101E+03 -.251E+03 -.695E+02 0.103E+03 0.254E+03 0.226E+01 -.179E+01 -.221E+01 0.846E-02 -.644E-02 -.144E-02
-.968E+02 0.923E+02 0.261E+03 0.967E+02 -.929E+02 -.265E+03 0.205E+00 0.653E+00 0.329E+01 -.588E-02 0.180E-02 0.573E-02
-.657E+02 0.281E+03 -.443E+02 0.652E+02 -.284E+03 0.455E+02 0.550E+00 0.309E+01 -.122E+01 -.533E-02 0.586E-02 0.527E-02
0.187E+03 -.156E+03 -.638E+01 -.189E+03 0.158E+03 0.565E+01 0.150E+01 -.235E+01 0.761E+00 0.381E-02 -.299E-03 -.335E-02
0.136E+03 0.157E+03 -.137E+03 -.137E+03 -.159E+03 0.138E+03 0.570E+00 0.259E+01 -.124E+01 0.579E-02 -.155E-02 -.218E-02
-.157E+02 -.953E+02 -.299E+01 0.147E+02 0.101E+03 0.339E+01 0.930E+00 -.532E+01 -.387E+00 0.667E-03 0.110E-02 0.778E-03
-.669E+02 -.302E+02 -.474E+02 0.694E+02 0.287E+02 0.521E+02 -.255E+01 0.149E+01 -.472E+01 0.831E-03 -.885E-03 0.193E-02
-.740E+02 -.255E+02 0.554E+02 0.776E+02 0.248E+02 -.594E+02 -.351E+01 0.671E+00 0.396E+01 0.152E-02 0.169E-04 0.354E-04
0.294E+02 -.898E+02 0.221E+02 -.307E+02 0.950E+02 -.215E+02 0.129E+01 -.520E+01 -.580E+00 -.112E-02 0.954E-03 -.301E-03
0.723E+02 -.836E+01 0.500E+02 -.771E+02 0.537E+01 -.504E+02 0.485E+01 0.296E+01 0.368E+00 -.134E-02 -.440E-03 -.127E-03
-.186E+02 -.223E+02 0.917E+02 0.211E+02 0.218E+02 -.964E+02 -.248E+01 0.463E+00 0.469E+01 -.275E-03 0.400E-04 -.143E-02
0.842E+02 0.788E+01 -.165E+02 -.886E+02 -.676E+01 0.210E+02 0.436E+01 -.109E+01 -.437E+01 -.102E-03 -.194E-03 0.110E-02
0.231E+02 0.133E+02 0.190E+02 -.232E+02 -.133E+02 -.189E+02 -.305E-01 0.129E-01 0.339E-01 0.217E-03 0.231E-03 0.594E-03
-.846E+02 0.311E+02 0.364E+01 0.877E+02 -.337E+02 -.753E+01 -.311E+01 0.261E+01 0.389E+01 -.189E-02 0.525E-03 0.100E-02
-.625E+02 -.620E+02 -.391E+02 0.645E+02 0.668E+02 0.397E+02 -.194E+01 -.488E+01 -.628E+00 -.167E-02 -.111E-02 -.227E-04
-.432E+02 0.350E+02 -.823E+02 0.441E+02 -.376E+02 0.870E+02 -.836E+00 0.259E+01 -.468E+01 -.183E-02 0.489E-03 -.103E-02
-.727E-01 0.136E+02 -.972E+02 0.741E+00 -.157E+02 0.102E+03 -.676E+00 0.207E+01 -.495E+01 0.591E-03 0.781E-04 -.229E-02
0.601E+02 -.154E+02 -.424E+02 -.656E+02 0.150E+02 0.411E+02 0.544E+01 0.420E+00 0.129E+01 0.202E-02 -.850E-03 0.345E-03
-.657E+01 -.841E+02 -.474E+02 0.775E+01 0.892E+02 0.477E+02 -.118E+01 -.516E+01 -.318E+00 0.516E-03 -.227E-02 0.167E-03
-.336E+02 -.367E+02 0.758E+02 0.344E+02 0.417E+02 -.781E+02 -.733E+00 -.500E+01 0.228E+01 -.465E-03 0.527E-04 0.511E-03
-.655E+02 0.496E+02 0.550E+02 0.697E+02 -.527E+02 -.566E+02 -.418E+01 0.308E+01 0.163E+01 0.152E-03 -.453E-03 0.178E-03
0.390E+02 0.481E+02 0.724E+02 -.435E+02 -.502E+02 -.745E+02 0.451E+01 0.211E+01 0.211E+01 -.521E-03 0.234E-03 0.822E-03
0.436E+02 0.826E+02 0.159E+02 -.480E+02 -.852E+02 -.175E+02 0.447E+01 0.256E+01 0.155E+01 -.237E-03 0.906E-03 0.106E-02
-.161E+02 0.548E+02 -.703E+02 0.160E+02 -.544E+02 0.759E+02 0.167E+00 -.433E+00 -.558E+01 -.953E-03 0.148E-02 0.549E-03
-.623E+02 0.761E+02 0.907E+01 0.665E+02 -.793E+02 -.103E+02 -.421E+01 0.320E+01 0.122E+01 -.451E-03 0.164E-03 0.727E-03
0.150E+02 -.718E+02 0.311E+02 -.127E+02 0.759E+02 -.343E+02 -.224E+01 -.405E+01 0.321E+01 0.150E-03 -.611E-03 0.824E-04
0.807E+02 -.232E+01 0.272E+02 -.851E+02 0.772E+00 -.295E+02 0.443E+01 0.154E+01 0.229E+01 0.426E-03 -.193E-03 -.411E-03
0.446E+02 -.481E+02 -.598E+02 -.461E+02 0.502E+02 0.644E+02 0.142E+01 -.208E+01 -.461E+01 0.510E-03 0.216E-03 0.443E-04
0.336E+02 0.315E+01 -.821E+02 -.345E+02 -.170E+01 0.871E+02 0.905E+00 -.146E+01 -.495E+01 0.899E-03 -.191E-03 -.176E-04
-.904E+01 0.761E+02 -.263E+02 0.127E+02 -.803E+02 0.263E+02 -.370E+01 0.424E+01 -.520E-01 0.688E-03 0.512E-03 -.278E-03
0.749E+02 0.458E+02 0.250E+01 -.795E+02 -.477E+02 -.430E+01 0.456E+01 0.187E+01 0.179E+01 0.598E-03 -.168E-03 -.394E-03
0.332E+03 0.177E+03 0.276E+03 -.334E+03 -.191E+03 -.307E+03 0.140E+01 0.137E+02 0.314E+02 0.598E-02 -.287E-02 0.469E-03
-----------------------------------------------------------------------------------------------
0.166E+02 -.196E+02 -.250E+02 0.398E-12 -.171E-12 0.114E-12 -.166E+02 0.196E+02 0.249E+02 -.834E-02 -.396E-01 0.656E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15057 7.24710 7.13253 0.017295 -0.022744 0.022879
8.45869 9.11198 6.32836 0.027016 0.024167 -0.043087
8.58503 7.20556 9.14644 -0.000139 0.004224 -0.020049
9.47095 5.82097 6.40140 0.030994 -0.020309 -0.012210
4.84430 7.25889 8.44910 -0.019848 0.037266 0.030339
9.69226 9.83703 6.53195 0.021197 0.018878 0.022265
7.66109 9.57277 5.21169 -0.026441 0.013169 -0.012549
10.00128 7.22932 9.48807 0.003674 0.012903 0.007777
7.77183 7.94006 10.10143 0.016281 0.006306 -0.014481
9.49564 5.73833 4.94747 0.058824 0.015848 -0.029556
9.30398 4.51241 7.02328 0.023339 -0.015387 0.009374
3.93812 8.34606 8.30408 -0.025774 -0.066691 0.027987
4.36516 6.18382 9.24972 -0.036534 0.029828 -0.002904
9.49511 10.92409 6.60672 0.000786 0.008305 0.005741
10.18360 9.52406 7.46485 0.016067 -0.008545 -0.001017
10.41834 9.69517 5.70373 0.008558 0.014319 -0.017283
7.40549 10.64350 5.33625 0.000023 -0.001542 -0.001807
6.72661 8.99775 5.14802 0.001462 -0.018627 -0.012636
8.18969 9.47604 4.24003 0.018108 0.008955 -0.012319
5.73231 6.86374 7.13247 -0.009333 0.029505 0.078403
2.82859 5.76250 5.65557 -0.045578 0.024987 0.056420
10.59843 6.72074 8.71666 0.008526 -0.009887 0.003841
10.40142 8.25902 9.61348 0.010976 -0.011594 0.002930
10.16556 6.70293 10.44805 -0.007130 -0.006007 0.004177
7.92063 7.51404 11.11260 -0.007194 0.000232 -0.017505
6.70505 7.85680 9.84167 -0.004324 -0.000201 -0.023777
8.02810 9.01968 10.16327 -0.002447 0.002923 -0.006293
9.63403 6.73943 4.51043 0.010747 -0.007482 -0.008498
10.34370 5.10762 4.62349 0.015289 -0.006987 -0.001425
8.57168 5.30046 4.51740 0.001719 -0.021343 -0.011467
8.38242 3.98641 6.69789 0.008932 -0.011092 -0.025840
9.27068 4.61114 8.11844 0.006937 -0.011004 -0.003157
10.16238 3.86501 6.76511 0.016227 -0.002621 -0.015303
4.37779 9.13710 7.68028 -0.016092 0.011116 0.016909
2.98649 8.01123 7.82398 -0.000673 -0.004125 -0.016249
3.63909 8.77802 9.28517 -0.047604 -0.000580 -0.008655
4.16976 6.50491 10.29780 -0.052382 -0.018925 -0.001361
5.09081 5.35778 9.26301 -0.022726 0.014209 0.018803
3.38992 5.79562 8.87263 -0.004151 -0.012384 -0.022713
6.41910 6.67261 6.40060 0.005393 0.000940 0.034297
-----------------------------------------------------------------------------------
total drift: -0.005999 -0.003058 -0.001168
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6132893403 eV
energy without entropy= -204.5060740009 energy(sigma->0) = -204.57755089
d Force =-0.3735541E-02[-0.389E-02,-0.358E-02] d Energy =-0.3709152E-02-0.264E-04
d Force =-0.5230894E+01[-0.522E+01,-0.524E+01] d Ewald =-0.5230893E+01-0.101E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.263E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5518
eigenvalue spectrum of G is 24.3540 24.3540 13.8932 4.6732 2.6414 3.0415 2.0667 2.0667 1.6793 1.6793
0.3154 0.3154 0.7789 0.7789 0.6395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2004908E-02 (-0.3826787E-01)
number of electron 98.0000002 magnetization
augmentation part 10.3342470 magnetization
free energy = -0.204615295810E+03 energy without entropy= -0.204510070286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3280140E-02 (-0.1599741E-02)
number of electron 98.0000002 magnetization
augmentation part 10.3299695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1274
0.1274
free energy = -0.204618575950E+03 energy without entropy= -0.204501386870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3869722E-02 (-0.9361352E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3328509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3185
0.5350 0.1020
free energy = -0.204614706227E+03 energy without entropy= -0.204511640721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1404460E-02 (-0.4698281E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3366627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3205
0.7349 0.1346 0.0922
free energy = -0.204616110687E+03 energy without entropy= -0.204508909055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1305636E-03 (-0.6544361E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3295596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3601
1.0296 0.2436 0.1007 0.0665
free energy = -0.204615980123E+03 energy without entropy= -0.204507440648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1698812E-03 (-0.2338824E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3341156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5769
1.5698 0.9216 0.2287 0.1007 0.0637
free energy = -0.204615810242E+03 energy without entropy= -0.204509599487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1545070E-03 (-0.4461418E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3337064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
1.9978 0.9694 0.3211 0.2289 0.1007 0.0637
free energy = -0.204615964749E+03 energy without entropy= -0.204509014042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2921947E-04 (-0.3235205E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3334112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.3614 0.9629 0.8350 0.2880 0.2268 0.1007 0.0637
free energy = -0.204615935530E+03 energy without entropy= -0.204509468698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1118883E-04 (-0.1872732E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3334934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7548
2.4038 1.0605 1.0605 0.8357 0.1007 0.0637 0.2271 0.2866
free energy = -0.204615946718E+03 energy without entropy= -0.204509532463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1135673E-05 (-0.2750752E-06)
number of electron 98.0000002 magnetization
augmentation part 10.3334934 magnetization
free energy = -0.204615947854E+03 energy without entropy= -0.204509522992E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8231 2 -72.8727 3 -72.7605 4 -72.7529 5 -72.9961
6 -58.8126 7 -58.6080 8 -58.6991 9 -58.5806 10 -58.6166
11 -58.5931 12 -58.8155 13 -58.7990 14 -41.4760 15 -41.7028
16 -41.3909 17 -41.3229 18 -41.3323 19 -41.2621 20 -41.9304
21 -39.6147 22 -41.5366 23 -41.3044 24 -41.3739 25 -41.3170
26 -41.3475 27 -41.1948 28 -41.5071 29 -41.3619 30 -41.1829
31 -41.1873 32 -41.4406 33 -41.3708 34 -41.5300 35 -41.6604
36 -41.7623 37 -41.7667 38 -41.4897 39 -41.6506 40 -78.8592
E-fermi : -4.4350 XC(G=0): -1.3552 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6868 2.00000
2 -25.4703 2.00000
3 -25.4325 2.00000
4 -25.2880 2.00000
5 -25.1945 2.00000
6 -22.4923 2.00000
7 -21.9929 2.00000
8 -21.7285 2.00000
9 -21.6394 2.00000
10 -21.5080 2.00000
11 -17.2203 2.00000
12 -17.1237 2.00000
13 -17.0142 2.00000
14 -16.9392 2.00000
15 -14.9069 2.00000
16 -14.4234 2.00000
17 -14.3778 2.00000
18 -14.3652 2.00000
19 -12.3486 2.00000
20 -11.2486 2.00000
21 -11.1277 2.00000
22 -10.9422 2.00000
23 -10.7645 2.00000
24 -10.7165 2.00000
25 -10.6482 2.00000
26 -10.5796 2.00000
27 -10.4957 2.00000
28 -10.4263 2.00000
29 -10.4068 2.00000
30 -10.2665 2.00000
31 -9.7767 2.00000
32 -9.1198 2.00000
33 -9.0415 2.00000
34 -9.0012 2.00000
35 -8.9734 2.00000
36 -8.8714 2.00000
37 -8.6466 2.00000
38 -8.5472 2.00000
39 -8.4705 2.00000
40 -8.3797 2.00000
41 -7.5187 2.00000
42 -7.2715 2.00000
43 -7.0691 2.00000
44 -5.9238 2.00000
45 -5.6906 2.00000
46 -4.8542 2.01158
47 -4.5917 1.97157
48 -4.5435 1.78514
49 -4.4838 1.40009
50 -4.4150 0.83163
51 -1.2313 -0.00000
52 -0.4105 -0.00000
53 0.0049 -0.00000
54 0.1109 -0.00000
55 0.1500 -0.00000
56 0.2964 -0.00000
57 0.3630 -0.00000
58 0.5919 -0.00000
59 0.6960 -0.00000
60 0.7466 -0.00000
61 0.8449 -0.00000
62 0.9428 0.00000
63 0.9634 0.00000
64 0.9877 0.00000
65 1.0504 0.00000
66 1.0844 0.00000
67 1.2301 0.00000
68 1.2823 0.00000
69 1.3360 0.00000
70 1.3953 0.00000
71 1.4672 0.00000
72 1.4745 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
-24.916 0.024 0.000 0.010 -0.001 7.503 -0.012 0.000
0.024 -24.906 0.000 0.007 -0.001 -0.012 7.499 -0.000
0.000 0.000 -24.913 0.024 0.012 0.000 -0.000 7.503
0.010 0.007 0.024 -24.935 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.012 0.037 -24.914 0.001 0.001 -0.006
7.503 -0.012 0.000 -0.005 0.001 2.447 0.005 -0.000
-0.012 7.499 -0.000 -0.003 0.001 0.005 2.449 0.000
0.000 -0.000 7.503 -0.011 -0.006 -0.000 0.000 2.447
-0.005 -0.003 -0.011 7.513 -0.018 0.001 0.001 0.004
0.001 0.001 -0.006 -0.018 7.502 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.000 -0.001 -0.001 -0.006 0.002 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.001 -0.005
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.001
0.000 0.004 0.008 0.002 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.000 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.074 0.000 -0.129 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.001 0.000 -0.140 -0.002 -0.000 0.085
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.153 0.046 -0.012
0.001 -0.000 0.000 2.004 0.000 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.002 0.047 -0.120 -0.000
0.001 0.001 -0.000 0.000 2.004 0.003 0.006 0.000 0.006 0.019 0.000 -0.001 -0.091 0.011 -0.107 0.055
0.018 -0.004 -0.000 0.006 0.003 0.108 -0.027 0.007 0.031 0.005 0.002 0.001 0.200 -0.002 -0.347 -0.063
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.097 -0.008 0.012 0.034 0.007 -0.003 -0.346 0.018 -0.017 0.113
-0.000 -0.000 0.021 0.003 0.000 0.007 -0.008 0.125 0.029 0.003 0.008 -0.001 0.017 0.480 0.108 -0.003
0.006 0.000 0.003 0.016 0.006 0.031 0.012 0.029 0.078 0.042 0.037 0.006 0.005 0.128 -0.315 0.006
0.003 0.006 0.000 0.006 0.019 0.005 0.034 0.003 0.042 0.120 -0.003 0.000 -0.301 0.042 -0.303 0.103
0.000 0.001 0.000 0.001 0.000 0.002 0.007 0.008 0.037 -0.003 1.688 0.103 -0.021 -0.054 0.013 0.009
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 0.000 0.103 0.014 -0.002 -0.013 -0.006 0.003
0.074 -0.140 0.020 0.002 -0.091 0.200 -0.346 0.017 0.005 -0.301 -0.021 -0.002 4.043 -0.027 0.059 -1.284
0.000 -0.002 0.153 0.047 0.011 -0.002 0.018 0.480 0.128 0.042 -0.054 -0.013 -0.027 4.007 0.511 0.017
-0.129 -0.000 0.046 -0.120 -0.107 -0.347 -0.017 0.108 -0.315 -0.303 0.013 -0.006 0.059 0.511 3.928 -0.029
-0.043 0.085 -0.012 -0.000 0.055 -0.063 0.113 -0.003 0.006 0.103 0.009 0.003 -1.284 0.017 -0.029 0.432
-0.000 0.003 -0.092 -0.026 -0.006 0.005 0.003 -0.153 -0.032 -0.008 0.031 0.006 0.017 -1.278 -0.216 -0.004
0.080 0.000 -0.027 0.075 0.064 0.113 0.008 -0.032 0.101 0.096 0.001 0.004 -0.030 -0.216 -1.270 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3222.96467 1648.05126 2181.62717 -261.96344 -214.44804 -362.44637
Hartree 4566.78876 3077.95459 3538.59541 -196.97287 -136.91953 -348.64879
E(xc) -385.99520 -386.25319 -385.87539 -0.19826 -0.22070 -0.08740
Local -8861.76352 -5813.82918 -6790.80210 454.32243 347.21087 708.64127
n-local -115.20833 -115.57912 -113.68321 -0.05457 -0.72964 4.72575
augment 192.97752 194.37613 193.14257 0.00613 -0.20875 -0.14063
Kinetic 1364.71688 1378.42381 1359.97293 4.72197 5.18684 -2.63782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4113409 -4.7478362 -4.9147604 -0.1385974 -0.1289385 -0.5939893
in kB -1.6194291 -2.2538890 -2.3331312 -0.0657949 -0.0612096 -0.2819781
external PRESSURE = -2.0688164 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
-----------------------------------------------------------------------------------------------
-.282E+02 -.936E+01 0.228E+02 0.280E+02 0.808E+01 -.242E+02 0.253E+00 0.123E+01 0.148E+01 -.382E-02 0.343E-02 0.527E-02
-.242E+02 -.230E+03 0.733E+02 0.179E+02 0.225E+03 -.634E+02 0.636E+01 0.478E+01 -.997E+01 0.186E-03 0.783E-05 0.219E-03
-.423E+02 0.677E+02 -.236E+03 0.357E+02 -.837E+02 0.232E+03 0.664E+01 0.159E+02 0.404E+01 0.308E-03 0.178E-02 0.634E-03
-.240E+03 0.136E+03 0.762E+02 0.254E+03 -.123E+03 -.674E+02 -.140E+02 -.127E+02 -.884E+01 0.731E-03 -.115E-02 -.104E-02
0.892E+02 -.453E+01 -.349E+02 -.648E+02 0.447E+01 0.239E+02 -.244E+02 0.934E-01 0.111E+02 -.119E-02 0.851E-03 0.219E-02
-.198E+03 -.210E+03 0.173E+02 0.201E+03 0.211E+03 -.172E+02 -.280E+01 -.190E+01 -.757E-01 0.766E-03 -.728E-04 -.300E-03
0.966E+02 -.174E+03 0.212E+03 -.989E+02 0.175E+03 -.215E+03 0.230E+01 -.105E+01 0.289E+01 -.940E-04 -.226E-03 -.102E-02
-.239E+03 0.809E+01 -.172E+03 0.242E+03 -.806E+01 0.172E+03 -.320E+01 -.200E-01 -.920E+00 0.212E-03 0.161E-03 0.160E-02
0.674E+02 -.101E+03 -.251E+03 -.697E+02 0.103E+03 0.254E+03 0.226E+01 -.178E+01 -.222E+01 -.136E-03 0.236E-04 0.111E-03
-.968E+02 0.923E+02 0.261E+03 0.966E+02 -.930E+02 -.265E+03 0.198E+00 0.654E+00 0.329E+01 0.174E-02 -.207E-03 -.201E-02
-.656E+02 0.281E+03 -.442E+02 0.651E+02 -.284E+03 0.454E+02 0.539E+00 0.310E+01 -.120E+01 0.137E-02 -.194E-02 -.281E-03
0.187E+03 -.156E+03 -.625E+01 -.188E+03 0.158E+03 0.551E+01 0.150E+01 -.237E+01 0.765E+00 0.395E-03 -.271E-02 0.169E-02
0.136E+03 0.157E+03 -.136E+03 -.136E+03 -.159E+03 0.138E+03 0.573E+00 0.260E+01 -.125E+01 -.911E-03 0.308E-02 -.694E-03
-.157E+02 -.954E+02 -.312E+01 0.147E+02 0.101E+03 0.352E+01 0.931E+00 -.532E+01 -.401E+00 0.942E-04 0.798E-04 -.151E-04
-.669E+02 -.302E+02 -.473E+02 0.695E+02 0.287E+02 0.520E+02 -.255E+01 0.149E+01 -.471E+01 0.185E-03 -.834E-04 0.149E-03
-.741E+02 -.256E+02 0.554E+02 0.776E+02 0.249E+02 -.594E+02 -.352E+01 0.666E+00 0.396E+01 0.192E-03 -.730E-04 -.102E-03
0.296E+02 -.898E+02 0.221E+02 -.309E+02 0.950E+02 -.215E+02 0.131E+01 -.520E+01 -.584E+00 -.844E-04 0.957E-04 -.112E-03
0.723E+02 -.829E+01 0.501E+02 -.771E+02 0.531E+01 -.505E+02 0.484E+01 0.296E+01 0.370E+00 -.163E-03 -.607E-04 -.137E-03
-.186E+02 -.223E+02 0.918E+02 0.211E+02 0.218E+02 -.965E+02 -.248E+01 0.459E+00 0.469E+01 0.452E-05 -.796E-04 -.208E-03
0.838E+02 0.761E+01 -.168E+02 -.882E+02 -.649E+01 0.212E+02 0.433E+01 -.110E+01 -.437E+01 -.642E-03 0.290E-03 0.936E-03
0.231E+02 0.133E+02 0.189E+02 -.231E+02 -.133E+02 -.189E+02 -.308E-01 0.131E-01 0.343E-01 0.213E-03 -.117E-04 0.498E-05
-.846E+02 0.311E+02 0.359E+01 0.877E+02 -.338E+02 -.748E+01 -.312E+01 0.261E+01 0.389E+01 0.112E-03 0.944E-04 0.397E-03
-.626E+02 -.619E+02 -.391E+02 0.645E+02 0.668E+02 0.398E+02 -.195E+01 -.488E+01 -.630E+00 -.485E-04 -.206E-03 0.262E-03
-.431E+02 0.350E+02 -.823E+02 0.439E+02 -.376E+02 0.870E+02 -.829E+00 0.259E+01 -.468E+01 -.497E-05 0.129E-03 0.410E-04
-.218E-01 0.137E+02 -.973E+02 0.689E+00 -.158E+02 0.102E+03 -.674E+00 0.207E+01 -.495E+01 0.177E-04 -.579E-04 0.634E-04
0.601E+02 -.154E+02 -.423E+02 -.656E+02 0.150E+02 0.410E+02 0.544E+01 0.417E+00 0.129E+01 -.459E-03 -.102E-03 -.133E-03
-.654E+01 -.841E+02 -.474E+02 0.771E+01 0.892E+02 0.477E+02 -.118E+01 -.516E+01 -.320E+00 -.252E-04 -.127E-03 0.599E-04
-.336E+02 -.367E+02 0.758E+02 0.344E+02 0.417E+02 -.781E+02 -.733E+00 -.501E+01 0.228E+01 0.284E-03 0.352E-04 -.344E-03
-.656E+02 0.495E+02 0.550E+02 0.698E+02 -.526E+02 -.566E+02 -.419E+01 0.308E+01 0.163E+01 0.211E-03 -.436E-04 -.232E-03
0.390E+02 0.481E+02 0.724E+02 -.434E+02 -.502E+02 -.745E+02 0.450E+01 0.211E+01 0.212E+01 -.483E-04 -.189E-03 -.414E-03
0.435E+02 0.826E+02 0.159E+02 -.480E+02 -.851E+02 -.175E+02 0.447E+01 0.256E+01 0.155E+01 -.434E-04 -.395E-03 -.131E-03
-.161E+02 0.548E+02 -.703E+02 0.159E+02 -.544E+02 0.759E+02 0.171E+00 -.427E+00 -.558E+01 0.159E-03 -.194E-03 0.457E-03
-.623E+02 0.761E+02 0.906E+01 0.666E+02 -.793E+02 -.103E+02 -.422E+01 0.320E+01 0.122E+01 0.169E-03 -.214E-03 -.743E-04
0.149E+02 -.718E+02 0.311E+02 -.127E+02 0.759E+02 -.343E+02 -.224E+01 -.405E+01 0.321E+01 -.217E-03 -.432E-03 0.409E-03
0.806E+02 -.224E+01 0.273E+02 -.850E+02 0.691E+00 -.296E+02 0.441E+01 0.155E+01 0.229E+01 0.457E-03 -.382E-04 0.560E-03
0.447E+02 -.480E+02 -.597E+02 -.462E+02 0.501E+02 0.643E+02 0.143E+01 -.208E+01 -.461E+01 0.126E-03 -.460E-03 -.128E-03
0.337E+02 0.315E+01 -.821E+02 -.347E+02 -.171E+01 0.870E+02 0.923E+00 -.147E+01 -.495E+01 -.357E-04 0.237E-03 -.402E-03
-.911E+01 0.760E+02 -.263E+02 0.128E+02 -.802E+02 0.264E+02 -.371E+01 0.423E+01 -.591E-01 -.298E-03 0.406E-03 0.614E-04
0.748E+02 0.458E+02 0.268E+01 -.794E+02 -.477E+02 -.451E+01 0.456E+01 0.187E+01 0.180E+01 0.342E-03 0.539E-03 0.264E-03
0.333E+03 0.177E+03 0.275E+03 -.334E+03 -.191E+03 -.306E+03 0.155E+01 0.137E+02 0.313E+02 -.235E-02 0.300E-02 0.653E-02
-----------------------------------------------------------------------------------------------
0.164E+02 -.195E+02 -.249E+02 0.455E-12 0.313E-12 0.568E-13 -.164E+02 0.195E+02 0.249E+02 -.230E-02 0.516E-02 0.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15361 7.24813 7.13079 -0.013676 -0.046638 0.049530
8.45846 9.11194 6.32869 0.034555 0.045729 -0.066728
8.58655 7.20736 9.14550 0.010782 -0.003882 -0.025881
9.47090 5.82039 6.40093 0.042556 -0.026293 -0.026722
4.84291 7.25982 8.45105 -0.023590 0.039158 0.037913
9.69197 9.83673 6.53062 0.042182 0.013489 0.061375
7.66229 9.57230 5.21098 -0.060291 -0.004511 -0.011561
10.00242 7.22926 9.48907 0.000542 0.011954 0.012757
7.77265 7.94021 10.10066 0.003789 0.022562 -0.028178
9.49677 5.73807 4.94710 0.050902 0.008336 -0.029985
9.30535 4.51154 7.02149 0.004673 -0.017409 0.027141
3.93616 8.34662 8.30423 -0.028920 -0.087246 0.029090
4.36306 6.18344 9.25024 -0.025665 0.039501 -0.012803
9.49486 10.92325 6.60786 -0.000648 0.019865 0.001602
10.18391 9.52280 7.46340 0.015003 -0.003897 -0.010638
10.41817 9.69605 5.70266 0.008524 0.012246 -0.026589
7.40457 10.64206 5.33609 0.002432 0.011114 -0.001770
6.72792 8.99661 5.14673 0.007879 -0.015591 -0.013557
8.19052 9.47642 4.23938 0.027743 0.007986 -0.015198
5.73444 6.86808 7.13874 -0.011337 0.023845 0.073302
2.82315 5.76436 5.65960 -0.047020 0.025806 0.058062
10.60007 6.72016 8.71850 0.009290 -0.010801 0.002318
10.40309 8.25862 9.61491 0.013898 -0.009627 0.002559
10.16515 6.70306 10.44963 -0.008533 -0.005210 -0.000750
7.92084 7.51385 11.11139 -0.005892 -0.004360 -0.009399
6.70565 7.85744 9.83991 0.005908 -0.001242 -0.020708
8.02861 9.02008 10.16319 -0.004108 -0.001549 -0.004417
9.63481 6.73885 4.51045 0.010478 0.007800 -0.014987
10.34562 5.10855 4.62346 0.019038 -0.012242 -0.002173
8.57338 5.29933 4.51604 0.007501 -0.018314 -0.007699
8.38422 3.98466 6.69572 0.013542 -0.008112 -0.026590
9.27118 4.60922 8.11671 0.006957 -0.009662 -0.002122
10.16424 3.86516 6.76395 0.025189 -0.007326 -0.021080
4.37641 9.13828 7.68145 -0.017090 0.007800 0.021357
2.98581 8.01002 7.82159 0.008446 -0.000065 -0.015548
3.63360 8.77698 9.28503 -0.045919 0.001652 -0.013822
4.16399 6.50459 10.29765 -0.050832 -0.023159 -0.003333
5.09016 5.35797 9.26501 -0.035245 0.028837 0.018703
3.38916 5.79468 8.86991 -0.001695 -0.014339 -0.023959
6.41905 6.67473 6.40481 0.008653 0.003797 0.040489
-----------------------------------------------------------------------------------
total drift: -0.011384 -0.004917 0.003687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6159478540 eV
energy without entropy= -204.5095229919 energy(sigma->0) = -204.58047290
d Force = 0.2661541E-02[ 0.249E-02, 0.284E-02] d Energy = 0.2658514E-02 0.303E-05
d Force = 0.8659453E+00[ 0.874E+00, 0.858E+00] d Ewald = 0.8659436E+00 0.174E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.384E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1842
eigenvalue spectrum of G is 15.2830 11.2548 11.2548 7.8707 7.8707 0.9723 0.9723 1.3608 1.3608 1.5935
0.9353 0.9353 0.4161 0.4430 0.2402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2740558E-02 (-0.4324854E-01)
number of electron 98.0000002 magnetization
augmentation part 10.3334786 magnetization
free energy = -0.204613206160E+03 energy without entropy= -0.204510477207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2038074E-01 (-0.2069796E-01)
number of electron 98.0000002 magnetization
augmentation part 10.3478262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0899
0.0899
free energy = -0.204633586898E+03 energy without entropy= -0.204514733400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2764492E-01 (-0.2054111E-01)
number of electron 98.0000002 magnetization
augmentation part 10.3252592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1109
0.1489 0.0730
free energy = -0.204605941983E+03 energy without entropy= -0.204496308553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7023504E-02 (-0.1001365E-02)
number of electron 98.0000002 magnetization
augmentation part 10.3362831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
1.0241 0.1033 0.0661
free energy = -0.204612965486E+03 energy without entropy= -0.204509757070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6107940E-03 (-0.1024554E-03)
number of electron 98.0000002 magnetization
augmentation part 10.3333109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4496
1.2915 0.3385 0.1025 0.0658
free energy = -0.204613576280E+03 energy without entropy= -0.204506208172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9106578E-04 (-0.5201865E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3334250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
1.9633 0.9900 0.0658 0.1024 0.2319
free energy = -0.204613485215E+03 energy without entropy= -0.204507774111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3933024E-04 (-0.2052866E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3337496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
2.1110 1.0078 0.4770 0.0658 0.1025 0.2328
free energy = -0.204613524545E+03 energy without entropy= -0.204506968045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4039121E-06 (-0.1922046E-04)
number of electron 98.0000002 magnetization
augmentation part 10.3336499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
2.3230 0.9639 0.9639 0.0658 0.1025 0.2322 0.2974
free energy = -0.204613524949E+03 energy without entropy= -0.204507240590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.4698077E-06 (-0.3564147E-05)
number of electron 98.0000002 magnetization
augmentation part 10.3336499 magnetization
free energy = -0.204613524479E+03 energy without entropy= -0.204507172606E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8210 2 -72.8710 3 -72.7601 4 -72.7531 5 -72.9988
6 -58.8093 7 -58.6047 8 -58.6988 9 -58.5826 10 -58.6153
11 -58.5909 12 -58.8196 13 -58.8027 14 -41.4726 15 -41.7012
16 -41.3910 17 -41.3201 18 -41.3300 19 -41.2639 20 -41.9378
21 -39.6158 22 -41.5361 23 -41.3046 24 -41.3757 25 -41.3175
26 -41.3522 27 -41.1952 28 -41.5023 29 -41.3628 30 -41.1867
31 -41.1889 32 -41.4373 33 -41.3694 34 -41.5306 35 -41.6643
36 -41.7630 37 -41.7684 38 -41.4933 39 -41.6525 40 -78.8560
E-fermi : -4.4361 XC(G=0): -1.3525 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6859 2.00000
2 -25.4699 2.00000
3 -25.4308 2.00000
4 -25.2866 2.00000
5 -25.1926 2.00000
6 -22.4942 2.00000
7 -21.9916 2.00000
8 -21.7295 2.00000
9 -21.6423 2.00000
10 -21.5105 2.00000
11 -17.2229 2.00000
12 -17.1232 2.00000
13 -17.0138 2.00000
14 -16.9385 2.00000
15 -14.9085 2.00000
16 -14.4241 2.00000
17 -14.3781 2.00000
18 -14.3663 2.00000
19 -12.3502 2.00000
20 -11.2478 2.00000
21 -11.1286 2.00000
22 -10.9418 2.00000
23 -10.7642 2.00000
24 -10.7183 2.00000
25 -10.6487 2.00000
26 -10.5821 2.00000
27 -10.4950 2.00000
28 -10.4268 2.00000
29 -10.4088 2.00000
30 -10.2669 2.00000
31 -9.7756 2.00000
32 -9.1216 2.00000
33 -9.0415 2.00000
34 -9.0017 2.00000
35 -8.9735 2.00000
36 -8.8713 2.00000
37 -8.6533 2.00000
38 -8.5411 2.00000
39 -8.4689 2.00000
40 -8.3757 2.00000
41 -7.5187 2.00000
42 -7.2722 2.00000
43 -7.0689 2.00000
44 -5.9218 2.00000
45 -5.6898 2.00000
46 -4.8553 2.01158
47 -4.5923 1.96992
48 -4.5451 1.78762
49 -4.4851 1.40070
50 -4.4159 0.83017
51 -1.2266 -0.00000
52 -0.4095 -0.00000
53 0.0044 -0.00000
54 0.1117 -0.00000
55 0.1512 -0.00000
56 0.2972 -0.00000
57 0.3639 -0.00000
58 0.5912 -0.00000
59 0.6983 -0.00000
60 0.7504 -0.00000
61 0.8446 -0.00000
62 0.9448 0.00000
63 0.9646 0.00000
64 0.9900 0.00000
65 1.0527 0.00000
66 1.0844 0.00000
67 1.2308 0.00000
68 1.2845 0.00000
69 1.3369 0.00000
70 1.3955 0.00000
71 1.4691 0.00000
72 1.4783 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
-24.914 0.024 0.000 0.010 -0.001 7.502 -0.012 0.000
0.024 -24.904 0.000 0.007 -0.001 -0.012 7.498 -0.000
0.000 0.000 -24.912 0.024 0.013 0.000 -0.000 7.502
0.010 0.007 0.024 -24.934 0.037 -0.005 -0.003 -0.011
-0.001 -0.001 0.013 0.037 -24.912 0.001 0.001 -0.006
7.502 -0.012 0.000 -0.005 0.001 2.447 0.005 -0.000
-0.012 7.498 -0.000 -0.003 0.001 0.005 2.449 0.000
0.000 -0.000 7.502 -0.011 -0.006 -0.000 0.000 2.447
-0.005 -0.003 -0.011 7.512 -0.017 0.001 0.001 0.004
0.001 0.001 -0.006 -0.017 7.501 0.000 -0.000 0.003
0.000 0.001 0.001 0.002 -0.000 -0.001 -0.001 0.000
-0.000 -0.001 -0.001 -0.006 0.002 0.001 0.002 -0.001
0.001 0.003 -0.001 0.000 -0.003 -0.000 0.002 -0.000
0.000 0.003 0.004 0.001 0.000 -0.000 -0.000 -0.005
0.002 0.000 -0.000 0.003 0.000 0.002 -0.000 -0.001
0.002 0.004 -0.002 0.000 -0.005 -0.001 0.003 -0.001
0.000 0.004 0.008 0.002 0.000 -0.000 -0.001 -0.008
0.002 0.000 0.000 0.004 -0.000 0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.004 -0.001 -0.000 0.001 0.001 0.018 -0.004 -0.000 0.006 0.003 0.000 0.001 0.075 0.000 -0.130 -0.043
-0.001 2.003 0.000 -0.000 0.001 -0.004 0.016 -0.000 0.000 0.006 0.001 0.000 -0.141 -0.002 -0.000 0.086
-0.000 0.000 2.004 0.000 -0.000 -0.000 -0.000 0.021 0.003 0.000 0.000 0.000 0.020 0.153 0.045 -0.012
0.001 -0.000 0.000 2.004 0.000 0.006 0.000 0.003 0.016 0.006 0.001 0.006 0.001 0.046 -0.121 -0.000
0.001 0.001 -0.000 0.000 2.004 0.003 0.006 0.000 0.006 0.020 -0.000 -0.001 -0.091 0.011 -0.106 0.055
0.018 -0.004 -0.000 0.006 0.003 0.109 -0.027 0.007 0.031 0.005 0.002 0.001 0.200 -0.003 -0.348 -0.063
-0.004 0.016 -0.000 0.000 0.006 -0.027 0.097 -0.008 0.012 0.035 0.006 -0.003 -0.348 0.018 -0.018 0.113
-0.000 -0.000 0.021 0.003 0.000 0.007 -0.008 0.125 0.029 0.004 0.008 -0.001 0.016 0.480 0.106 -0.003
0.006 0.000 0.003 0.016 0.006 0.031 0.012 0.029 0.078 0.042 0.037 0.006 0.005 0.126 -0.315 0.006
0.003 0.006 0.000 0.006 0.020 0.005 0.035 0.004 0.042 0.120 -0.004 -0.000 -0.303 0.043 -0.302 0.104
0.000 0.001 0.000 0.001 -0.000 0.002 0.006 0.008 0.037 -0.004 1.689 0.104 -0.020 -0.056 0.014 0.009
0.001 0.000 0.000 0.006 -0.001 0.001 -0.003 -0.001 0.006 -0.000 0.104 0.014 -0.002 -0.014 -0.006 0.002
0.075 -0.141 0.020 0.001 -0.091 0.200 -0.348 0.016 0.005 -0.303 -0.020 -0.002 4.063 -0.029 0.059 -1.291
0.000 -0.002 0.153 0.046 0.011 -0.003 0.018 0.480 0.126 0.043 -0.056 -0.014 -0.029 4.007 0.509 0.018
-0.130 -0.000 0.045 -0.121 -0.106 -0.348 -0.018 0.106 -0.315 -0.302 0.014 -0.006 0.059 0.509 3.926 -0.030
-0.043 0.086 -0.012 -0.000 0.055 -0.063 0.113 -0.003 0.006 0.104 0.009 0.002 -1.291 0.018 -0.030 0.435
-0.000 0.003 -0.092 -0.026 -0.006 0.005 0.003 -0.153 -0.031 -0.009 0.032 0.007 0.018 -1.279 -0.215 -0.004
0.080 0.000 -0.027 0.075 0.064 0.113 0.008 -0.032 0.101 0.096 0.000 0.004 -0.030 -0.216 -1.269 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 3220.70690 1652.63727 2183.11741 -260.61518 -214.38325 -361.47252
Hartree 4565.17967 3081.90267 3539.99465 -195.81946 -136.91939 -347.61460
E(xc) -386.00991 -386.26308 -385.88617 -0.19844 -0.22041 -0.08893
Local -8857.87126 -5822.39856 -6793.69985 451.84588 347.16290 706.62968
n-local -115.24711 -115.49548 -113.70872 -0.03743 -0.74737 4.72622
augment 192.98127 194.35968 193.14983 0.00354 -0.20336 -0.13661
Kinetic 1364.82278 1378.42165 1360.06082 4.68247 5.18972 -2.63361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3297908 -4.7279907 -4.8641675 -0.1386292 -0.1211574 -0.5903694
in kB -1.5807157 -2.2444680 -2.3091138 -0.0658099 -0.0575158 -0.2802597
external PRESSURE = -2.0447658 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
-----------------------------------------------------------------------------------------------
-.283E+02 -.103E+02 0.221E+02 0.280E+02 0.905E+01 -.235E+02 0.253E+00 0.122E+01 0.152E+01 -.435E-04 -.342E-02 0.597E-02
-.238E+02 -.231E+03 0.727E+02 0.174E+02 0.226E+03 -.627E+02 0.646E+01 0.465E+01 -.101E+02 -.224E-02 0.479E-03 0.429E-02
-.419E+02 0.677E+02 -.236E+03 0.352E+02 -.837E+02 0.232E+03 0.667E+01 0.159E+02 0.407E+01 -.161E-03 -.104E-02 0.176E-02
-.240E+03 0.136E+03 0.758E+02 0.254E+03 -.123E+03 -.670E+02 -.140E+02 -.127E+02 -.885E+01 -.601E-02 0.210E-02 0.280E-02
0.897E+02 -.415E+01 -.346E+02 -.654E+02 0.405E+01 0.235E+02 -.244E+02 0.144E+00 0.112E+02 0.590E-04 -.189E-02 -.407E-02
-.198E+03 -.210E+03 0.177E+02 0.201E+03 0.211E+03 -.175E+02 -.280E+01 -.189E+01 -.484E-01 0.552E-03 -.854E-03 0.103E-02
0.964E+02 -.174E+03 0.213E+03 -.988E+02 0.175E+03 -.216E+03 0.227E+01 -.104E+01 0.290E+01 -.141E-02 -.739E-03 0.987E-04
-.239E+03 0.818E+01 -.172E+03 0.242E+03 -.815E+01 0.172E+03 -.321E+01 -.135E-01 -.917E+00 -.219E-02 0.626E-03 -.345E-03
0.674E+02 -.101E+03 -.251E+03 -.696E+02 0.103E+03 0.254E+03 0.225E+01 -.178E+01 -.223E+01 0.233E-02 -.137E-02 0.172E-02
-.967E+02 0.926E+02 0.262E+03 0.966E+02 -.932E+02 -.265E+03 0.221E+00 0.686E+00 0.328E+01 -.368E-02 0.113E-02 0.147E-02
-.656E+02 0.281E+03 -.442E+02 0.651E+02 -.284E+03 0.454E+02 0.549E+00 0.310E+01 -.118E+01 -.271E-02 0.218E-02 0.120E-02
0.187E+03 -.156E+03 -.631E+01 -.188E+03 0.158E+03 0.559E+01 0.149E+01 -.238E+01 0.759E+00 0.198E-02 -.605E-03 -.243E-02
0.136E+03 0.157E+03 -.136E+03 -.136E+03 -.159E+03 0.138E+03 0.553E+00 0.262E+01 -.127E+01 0.240E-02 -.744E-03 -.145E-02
-.158E+02 -.954E+02 -.308E+01 0.148E+02 0.101E+03 0.348E+01 0.926E+00 -.532E+01 -.402E+00 -.369E-04 0.171E-04 0.128E-03
-.670E+02 -.303E+02 -.473E+02 0.696E+02 0.288E+02 0.520E+02 -.255E+01 0.149E+01 -.471E+01 0.324E-04 -.420E-03 0.394E-03
-.741E+02 -.255E+02 0.555E+02 0.776E+02 0.248E+02 -.595E+02 -.352E+01 0.671E+00 0.396E+01 0.234E-03 -.146E-03 -.144E-04
0.296E+02 -.898E+02 0.222E+02 -.309E+02 0.950E+02 -.216E+02 0.131E+01 -.520E+01 -.578E+00 -.276E-03 0.994E-04 0.106E-03
0.723E+02 -.837E+01 0.501E+02 -.772E+02 0.540E+01 -.504E+02 0.485E+01 0.296E+01 0.365E+00 -.347E-03 -.279E-03 0.836E-04
-.186E+02 -.222E+02 0.918E+02 0.211E+02 0.217E+02 -.966E+02 -.248E+01 0.469E+00 0.470E+01 0.103E-04 -.142E-03 -.342E-03
0.840E+02 0.760E+01 -.168E+02 -.884E+02 -.646E+01 0.212E+02 0.435E+01 -.111E+01 -.438E+01 -.467E-03 0.485E-04 0.483E-03
0.231E+02 0.132E+02 0.189E+02 -.231E+02 -.132E+02 -.189E+02 -.307E-01 0.132E-01 0.343E-01 0.299E-03 0.118E-03 0.109E-03
-.846E+02 0.312E+02 0.361E+01 0.877E+02 -.338E+02 -.750E+01 -.311E+01 0.261E+01 0.390E+01 -.384E-03 0.299E-03 0.302E-03
-.626E+02 -.620E+02 -.391E+02 0.646E+02 0.668E+02 0.397E+02 -.195E+01 -.489E+01 -.625E+00 -.376E-03 -.253E-03 -.238E-04
-.432E+02 0.350E+02 -.823E+02 0.440E+02 -.376E+02 0.870E+02 -.838E+00 0.258E+01 -.468E+01 -.418E-03 0.119E-03 -.841E-04
-.117E+00 0.138E+02 -.972E+02 0.791E+00 -.158E+02 0.102E+03 -.683E+00 0.208E+01 -.495E+01 0.752E-04 0.217E-03 -.538E-03
0.602E+02 -.154E+02 -.424E+02 -.656E+02 0.150E+02 0.411E+02 0.544E+01 0.409E+00 0.129E+01 0.397E-03 -.210E-03 0.315E-03
-.661E+01 -.840E+02 -.475E+02 0.779E+01 0.892E+02 0.478E+02 -.119E+01 -.515E+01 -.324E+00 0.110E-03 -.671E-03 0.310E-03
-.335E+02 -.366E+02 0.760E+02 0.342E+02 0.416E+02 -.782E+02 -.721E+00 -.500E+01 0.228E+01 -.342E-03 0.492E-03 0.635E-04
-.657E+02 0.494E+02 0.551E+02 0.699E+02 -.525E+02 -.567E+02 -.420E+01 0.306E+01 0.164E+01 0.149E-03 -.358E-03 -.159E-03
0.390E+02 0.483E+02 0.724E+02 -.435E+02 -.504E+02 -.746E+02 0.450E+01 0.212E+01 0.212E+01 -.473E-03 0.160E-03 0.158E-03
0.435E+02 0.826E+02 0.160E+02 -.480E+02 -.852E+02 -.176E+02 0.447E+01 0.256E+01 0.156E+01 -.240E-03 0.323E-03 0.197E-03
-.159E+02 0.549E+02 -.703E+02 0.158E+02 -.545E+02 0.759E+02 0.179E+00 -.418E+00 -.558E+01 -.354E-03 0.510E-03 0.261E-03
-.624E+02 0.761E+02 0.900E+01 0.666E+02 -.793E+02 -.102E+02 -.422E+01 0.320E+01 0.122E+01 -.949E-04 -.970E-04 0.914E-04
0.148E+02 -.718E+02 0.310E+02 -.126E+02 0.759E+02 -.341E+02 -.225E+01 -.404E+01 0.320E+01 0.873E-05 -.375E-03 -.136E-03
0.805E+02 -.231E+01 0.275E+02 -.849E+02 0.775E+00 -.298E+02 0.441E+01 0.154E+01 0.230E+01 0.289E-03 -.117E-03 -.278E-03
0.448E+02 -.479E+02 -.597E+02 -.463E+02 0.500E+02 0.643E+02 0.144E+01 -.207E+01 -.461E+01 0.193E-03 0.145E-03 -.857E-05
0.338E+02 0.306E+01 -.820E+02 -.348E+02 -.162E+01 0.870E+02 0.928E+00 -.147E+01 -.495E+01 0.343E-03 -.148E-03 0.933E-05
-.916E+01 0.759E+02 -.264E+02 0.128E+02 -.801E+02 0.265E+02 -.371E+01 0.423E+01 -.628E-01 -.303E-05 0.253E-03 -.159E-03
0.748E+02 0.459E+02 0.265E+01 -.793E+02 -.478E+02 -.447E+01 0.455E+01 0.188E+01 0.180E+01 0.303E-03 -.462E-04 -.236E-03
0.333E+03 0.178E+03 0.275E+03 -.334E+03 -.192E+03 -.307E+03 0.145E+01 0.138E+02 0.313E+02 0.533E-02 -.257E-02 -.126E-02
-----------------------------------------------------------------------------------------------
0.163E+02 -.195E+02 -.249E+02 -.284E-12 -.568E-13 -.568E-13 -.163E+02 0.195E+02 0.249E+02 -.716E-02 -.717E-02 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15421 7.25016 7.13074 -0.027506 -0.061269 0.075258
8.45711 9.11344 6.33140 0.039987 0.056542 -0.086844
8.58534 7.20802 9.14639 0.010744 -0.004213 -0.027416
9.46990 5.82149 6.40299 0.053156 -0.040823 -0.035186
4.84347 7.25825 8.44803 -0.022071 0.035965 0.048588
9.69176 9.83643 6.53006 0.048799 0.026323 0.081573
7.66285 9.57202 5.21180 -0.087017 0.000256 -0.003110
10.00174 7.22945 9.48813 -0.002705 0.016242 0.008183
7.77304 7.94035 10.10337 0.013875 0.024797 -0.027717
9.49365 5.73850 4.94955 0.072822 0.046326 -0.049112
9.30370 4.51222 7.02163 0.012223 -0.022480 0.051353
3.93824 8.34667 8.30198 -0.028639 -0.096774 0.034750
4.36536 6.18193 9.24928 -0.039408 0.063060 -0.025995
9.49571 10.92310 6.60718 0.000660 0.022965 -0.002006
10.18394 9.52341 7.46280 0.020522 -0.006035 -0.005059
10.41751 9.69462 5.70229 0.009058 0.008466 -0.035782
7.40508 10.64184 5.33558 0.005734 0.015215 -0.004631
6.72781 8.99749 5.14864 0.004438 -0.019318 -0.016291
8.19001 9.47418 4.24035 0.039791 0.006034 -0.022278
5.73681 6.86675 7.13534 -0.027280 0.023232 0.082864
2.81976 5.76360 5.65866 -0.047091 0.026103 0.058173
10.59790 6.72032 8.71637 0.010386 -0.010871 0.004394
10.40248 8.25890 9.61297 0.015877 -0.009636 0.003600
10.16615 6.70363 10.44846 -0.009659 -0.007532 0.001474
7.92297 7.51297 11.11349 -0.008317 -0.003961 -0.010987
6.70567 7.85911 9.84449 0.003006 -0.003977 -0.023554
8.03038 9.01999 10.16665 -0.006469 -0.003833 -0.004879
9.62943 6.73991 4.51231 0.006217 -0.004810 -0.011546
10.34368 5.11184 4.62420 0.022060 -0.021281 -0.002705
8.57089 5.29845 4.52001 -0.005938 -0.025944 -0.012663
8.38331 3.98588 6.69416 0.005206 -0.012393 -0.030916
9.26794 4.60822 8.11697 0.006202 -0.008088 -0.001266
10.16314 3.86599 6.76534 0.023980 -0.005936 -0.024767
4.38065 9.13873 7.68060 -0.023055 0.000285 0.029027
2.98842 8.01152 7.81698 0.010066 0.001220 -0.016069
3.63374 8.77545 9.28307 -0.042006 0.000973 -0.019972
4.16513 6.50483 10.29598 -0.048216 -0.026191 -0.005108
5.09359 5.35755 9.26481 -0.035425 0.029197 0.018848
3.39160 5.79155 8.86917 0.007320 -0.012743 -0.021551
6.42159 6.67293 6.40286 0.018672 0.004906 0.029328
-----------------------------------------------------------------------------------
total drift: -0.010649 -0.006890 0.007630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6135244789 eV
energy without entropy= -204.5071726064 energy(sigma->0) = -204.57807385
d Force =-0.2425050E-02[-0.263E-02,-0.222E-02] d Energy =-0.2423375E-02-0.168E-05
d Force =-0.3818471E+01[-0.381E+01,-0.383E+01] d Ewald =-0.3818471E+01 0.284E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.582E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.3938
eigenvalue spectrum of G is 41.3327 8.8937 8.8937 6.0008 6.0008 1.1076 1.1076 0.7784 0.7784 1.4825
1.4825 1.1261 1.1261 0.3464 0.4501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------