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 2024.09.10 19:06:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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 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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.329 0.438 0.494- 3 1.07 2 1.08 24 1.64 31 2.11
2 0.331 0.468 0.559- 1 1.08
3 0.373 0.401 0.478- 1 1.07
4 0.277 0.708 0.678- 25 1.10
5 0.234 0.603 0.679- 25 1.10
6 0.314 0.612 0.729- 25 1.10
7 0.339 0.837 0.398- 26 1.10
8 0.260 0.817 0.449- 26 1.10
9 0.335 0.819 0.516- 26 1.10
10 0.117 0.431 0.586- 27 1.08
11 0.137 0.318 0.601- 27 1.08
12 0.150 0.394 0.688- 27 1.09
13 0.337 0.185 0.559- 28 1.11
14 0.263 0.140 0.509- 28 1.11
15 0.341 0.131 0.452- 28 1.12
16 0.179 0.693 0.520- 29 1.09
17 0.175 0.632 0.419- 29 1.09
18 0.172 0.575 0.523- 29 1.10
19 0.182 0.448 0.386- 30 1.09
20 0.239 0.381 0.327- 30 1.09
21 0.169 0.333 0.375- 30 1.09
22 0.300 0.498 0.363- 24 1.14
23 0.381 0.544 0.410- 24 1.15
24 0.326 0.524 0.426- 22 1.14 23 1.15 1 1.64 32 1.93
25 0.283 0.635 0.672- 6 1.10 4 1.10 5 1.10 33 1.43
26 0.314 0.800 0.451- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.153 0.386 0.616- 11 1.08 10 1.08 12 1.09 35 1.42
28 0.310 0.177 0.495- 13 1.11 14 1.11 15 1.12 36 1.43
29 0.195 0.631 0.487- 17 1.09 16 1.09 18 1.10 32 1.86
30 0.207 0.384 0.386- 19 1.09 21 1.09 20 1.09 31 1.90
31 0.249 0.346 0.493- 35 1.73 36 1.74 30 1.90 1 2.11
32 0.287 0.624 0.486- 34 1.65 33 1.67 29 1.86 24 1.93
33 0.315 0.610 0.590- 25 1.43 32 1.67
34 0.324 0.708 0.435- 26 1.42 32 1.65
35 0.218 0.402 0.584- 27 1.42 31 1.73
36 0.299 0.260 0.452- 28 1.43 31 1.74
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.328778680 0.438362600 0.494106030
0.331235600 0.467646810 0.559451530
0.372880440 0.400730620 0.478456150
0.277372970 0.707840630 0.677600040
0.233514420 0.603311560 0.678551610
0.314189700 0.612448260 0.728715510
0.339455990 0.836652850 0.397987930
0.259898410 0.817308880 0.449461340
0.335086860 0.819064210 0.516093090
0.116726610 0.430670760 0.585920620
0.136682220 0.318450920 0.601038450
0.149994980 0.393990180 0.688354990
0.336703530 0.185077840 0.559421830
0.262792100 0.140299500 0.509193070
0.340756150 0.131238740 0.452084320
0.179442900 0.692618140 0.520007770
0.174592960 0.631995660 0.418991860
0.171862880 0.574711420 0.522808580
0.181898770 0.448034590 0.386196070
0.239412150 0.381249590 0.327179350
0.168542220 0.332995680 0.375101100
0.300337740 0.497593640 0.363065500
0.380646430 0.543977960 0.410243680
0.326497040 0.523500060 0.425568030
0.283207330 0.634826160 0.672142520
0.313546780 0.800420840 0.451189060
0.152549660 0.385700990 0.616288920
0.310127850 0.176589170 0.495241150
0.194615040 0.630807100 0.486870150
0.207061850 0.383653880 0.386001500
0.249479010 0.345753030 0.492733590
0.287303670 0.623877350 0.486410050
0.315451120 0.609992020 0.590469010
0.323776250 0.708198620 0.435445570
0.217972060 0.402242060 0.583696830
0.299103360 0.260157980 0.451753970
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 62
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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. 32.61 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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 18
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.32877868 0.43836260 0.49410603
0.33123560 0.46764681 0.55945153
0.37288044 0.40073062 0.47845615
0.27737297 0.70784063 0.67760004
0.23351442 0.60331156 0.67855161
0.31418970 0.61244826 0.72871551
0.33945599 0.83665285 0.39798793
0.25989841 0.81730888 0.44946134
0.33508686 0.81906421 0.51609309
0.11672661 0.43067076 0.58592062
0.13668222 0.31845092 0.60103845
0.14999498 0.39399018 0.68835499
0.33670353 0.18507784 0.55942183
0.26279210 0.14029950 0.50919307
0.34075615 0.13123874 0.45208432
0.17944290 0.69261814 0.52000777
0.17459296 0.63199566 0.41899186
0.17186288 0.57471142 0.52280858
0.18189877 0.44803459 0.38619607
0.23941215 0.38124959 0.32717935
0.16854222 0.33299568 0.37510110
0.30033774 0.49759364 0.36306550
0.38064643 0.54397796 0.41024368
0.32649704 0.52350006 0.42556803
0.28320733 0.63482616 0.67214252
0.31354678 0.80042084 0.45118906
0.15254966 0.38570099 0.61628892
0.31012785 0.17658917 0.49524115
0.19461504 0.63080710 0.48687015
0.20706185 0.38365388 0.38600150
0.24947901 0.34575303 0.49273359
0.28730367 0.62387735 0.48641005
0.31545112 0.60999202 0.59046901
0.32377625 0.70819862 0.43544557
0.21797206 0.40224206 0.58369683
0.29910336 0.26015798 0.45175397
position of ions in cartesian coordinates (Angst):
6.57557360 6.57543900 7.41159045
6.62471200 7.01470215 8.39177295
7.45760880 6.01095930 7.17684225
5.54745940 10.61760945 10.16400060
4.67028840 9.04967340 10.17827415
6.28379400 9.18672390 10.93073265
6.78911980 12.54979275 5.96981895
5.19796820 12.25963320 6.74192010
6.70173720 12.28596315 7.74139635
2.33453220 6.46006140 8.78880930
2.73364440 4.77676380 9.01557675
2.99989960 5.90985270 10.32532485
6.73407060 2.77616760 8.39132745
5.25584200 2.10449250 7.63789605
6.81512300 1.96858110 6.78126480
3.58885800 10.38927210 7.80011655
3.49185920 9.47993490 6.28487790
3.43725760 8.62067130 7.84212870
3.63797540 6.72051885 5.79294105
4.78824300 5.71874385 4.90769025
3.37084440 4.99493520 5.62651650
6.00675480 7.46390460 5.44598250
7.61292860 8.15966940 6.15365520
6.52994080 7.85250090 6.38352045
5.66414660 9.52239240 10.08213780
6.27093560 12.00631260 6.76783590
3.05099320 5.78551485 9.24433380
6.20255700 2.64883755 7.42861725
3.89230080 9.46210650 7.30305225
4.14123700 5.75480820 5.79002250
4.98958020 5.18629545 7.39100385
5.74607340 9.35816025 7.29615075
6.30902240 9.14988030 8.85703515
6.47552500 10.62297930 6.53168355
4.35944120 6.03363090 8.75545245
5.98206720 3.90236970 6.77630955
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 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 140 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 1289458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 172852. kBytes
grid : 430635. kBytes
one-center: 110. kBytes
wavefun : 651791. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2534
Maximum index for augmentation-charges 4533 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.6868672E+03 (-0.2069754E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9225.16932576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.84088363
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.00214437
eigenvalues EBANDS = -531.02124557
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.86720098 eV
energy without entropy = 686.86505662 energy(sigma->0) = 686.86648619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5755138E+03 (-0.5393153E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9225.16932576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.84088363
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.02151308
eigenvalues EBANDS = -1106.55439239
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 111.35342287 eV
energy without entropy = 111.33190979 energy(sigma->0) = 111.34625184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2864078E+03 (-0.2844709E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9225.16932576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.84088363
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.04963281
eigenvalues EBANDS = -1392.89108325
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.05441387 eV
energy without entropy = -175.00478107 energy(sigma->0) = -175.03786960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3596522E+02 (-0.3578934E+02)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9225.16932576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.84088363
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05628627
eigenvalues EBANDS = -1428.84964693
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.01963101 eV
energy without entropy = -210.96334475 energy(sigma->0) = -211.00086893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.9793792E+00 (-0.9772480E+00)
number of electron 87.0000068 magnetization
augmentation part 4.1991027 magnetization
Broyden mixing:
rms(total) = 0.25657E+01 rms(broyden)= 0.25628E+01
rms(prec ) = 0.27923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9225.16932576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.84088363
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641874
eigenvalues EBANDS = -1429.82889367
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.99901023 eV
energy without entropy = -211.94259149 energy(sigma->0) = -211.98020398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1769199E+02 (-0.4385255E+01)
number of electron 87.0000060 magnetization
augmentation part 3.6054052 magnetization
Broyden mixing:
rms(total) = 0.12711E+01 rms(broyden)= 0.12708E+01
rms(prec ) = 0.13454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
1.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9408.90270018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.02705241
PAW double counting = 4120.64702406 -4100.03366179
entropy T*S EENTRO = -0.05641867
eigenvalues EBANDS = -1236.58331654
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.30702137 eV
energy without entropy = -194.25060270 energy(sigma->0) = -194.28821515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2490886E+01 (-0.6475239E+00)
number of electron 87.0000059 magnetization
augmentation part 3.4969331 magnetization
Broyden mixing:
rms(total) = 0.61542E+00 rms(broyden)= 0.61527E+00
rms(prec ) = 0.65175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
1.2696 1.7464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9493.51895599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.90833026
PAW double counting = 5802.49315380 -5782.20612106
entropy T*S EENTRO = -0.05641816
eigenvalues EBANDS = -1154.03112332
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.81613514 eV
energy without entropy = -191.75971698 energy(sigma->0) = -191.79732909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.6981021E+00 (-0.1209670E+00)
number of electron 87.0000061 magnetization
augmentation part 3.5426186 magnetization
Broyden mixing:
rms(total) = 0.17156E+00 rms(broyden)= 0.17151E+00
rms(prec ) = 0.19896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
2.2642 1.1456 1.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9535.78788524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.35835400
PAW double counting = 6758.79337949 -6738.46453040
entropy T*S EENTRO = -0.05641435
eigenvalues EBANDS = -1113.55593590
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.11803307 eV
energy without entropy = -191.06161873 energy(sigma->0) = -191.09922829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1400404E+00 (-0.2125469E-01)
number of electron 87.0000060 magnetization
augmentation part 3.5098031 magnetization
Broyden mixing:
rms(total) = 0.63521E-01 rms(broyden)= 0.63463E-01
rms(prec ) = 0.86918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.2426 1.5967 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9563.32085359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.65495326
PAW double counting = 7062.35445362 -7042.09065778
entropy T*S EENTRO = -0.05640674
eigenvalues EBANDS = -1087.11448080
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.97799271 eV
energy without entropy = -190.92158597 energy(sigma->0) = -190.95919046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2382988E-01 (-0.4003982E-02)
number of electron 87.0000060 magnetization
augmentation part 3.5068561 magnetization
Broyden mixing:
rms(total) = 0.37203E-01 rms(broyden)= 0.37192E-01
rms(prec ) = 0.58285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.0110 2.0110 1.0816 1.1352 1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9572.37898750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.83469528
PAW double counting = 7059.90661309 -7039.59355228
entropy T*S EENTRO = -0.05640415
eigenvalues EBANDS = -1078.26152661
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.95416283 eV
energy without entropy = -190.89775868 energy(sigma->0) = -190.93536145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1036380E-01 (-0.1285611E-02)
number of electron 87.0000060 magnetization
augmentation part 3.5121527 magnetization
Broyden mixing:
rms(total) = 0.19737E-01 rms(broyden)= 0.19729E-01
rms(prec ) = 0.38598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
2.4863 2.4863 1.1849 1.0930 1.0406 1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9580.60042262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93266296
PAW double counting = 7028.03551535 -7007.69727618
entropy T*S EENTRO = -0.05640161
eigenvalues EBANDS = -1070.15287626
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.94379903 eV
energy without entropy = -190.88739742 energy(sigma->0) = -190.92499849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.5168421E-02 (-0.9375430E-03)
number of electron 87.0000060 magnetization
augmentation part 3.5080576 magnetization
Broyden mixing:
rms(total) = 0.11284E-01 rms(broyden)= 0.11277E-01
rms(prec ) = 0.23120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
2.9002 2.5645 1.2540 1.2540 1.0079 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9591.77390656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.12701296
PAW double counting = 7013.34259758 -6993.00021311
entropy T*S EENTRO = -0.05639693
eigenvalues EBANDS = -1059.17272388
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.93863061 eV
energy without entropy = -190.88223368 energy(sigma->0) = -190.91983163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4216105E-02 (-0.4501759E-03)
number of electron 87.0000060 magnetization
augmentation part 3.5055336 magnetization
Broyden mixing:
rms(total) = 0.79816E-02 rms(broyden)= 0.79758E-02
rms(prec ) = 0.15049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7680
4.1658 2.4545 2.0506 1.2382 1.0405 1.0405 1.0771 1.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9598.24706615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.19383139
PAW double counting = 7004.25857050 -6983.91134309
entropy T*S EENTRO = -0.05639637
eigenvalues EBANDS = -1052.77544232
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.94284671 eV
energy without entropy = -190.88645034 energy(sigma->0) = -190.92404792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.6563924E-02 (-0.3906876E-03)
number of electron 87.0000060 magnetization
augmentation part 3.5065028 magnetization
Broyden mixing:
rms(total) = 0.48163E-02 rms(broyden)= 0.48140E-02
rms(prec ) = 0.80632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
4.7083 2.5348 2.3057 1.4083 1.3355 1.0195 1.0195 1.0564 1.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9603.81112133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.21333043
PAW double counting = 7000.44181674 -6980.08638537
entropy T*S EENTRO = -0.05640154
eigenvalues EBANDS = -1047.24564890
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.94941064 eV
energy without entropy = -190.89300910 energy(sigma->0) = -190.93061012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.5197350E-02 (-0.1724840E-03)
number of electron 87.0000060 magnetization
augmentation part 3.5053224 magnetization
Broyden mixing:
rms(total) = 0.28308E-02 rms(broyden)= 0.28278E-02
rms(prec ) = 0.49168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
5.6710 2.7080 2.3205 1.6265 1.0547 1.0547 1.1463 1.1463 1.0571 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.00745644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.22746017
PAW double counting = 7003.24597016 -6982.89193653
entropy T*S EENTRO = -0.05640304
eigenvalues EBANDS = -1045.06724163
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.95460799 eV
energy without entropy = -190.89820494 energy(sigma->0) = -190.93580697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3922373E-02 (-0.4121960E-04)
number of electron 87.0000060 magnetization
augmentation part 3.5053418 magnetization
Broyden mixing:
rms(total) = 0.21179E-02 rms(broyden)= 0.21172E-02
rms(prec ) = 0.35097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
6.2263 2.9911 2.4747 1.5574 1.5574 1.0350 1.0350 1.1825 1.1825 0.9765
0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.53133626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.21700337
PAW double counting = 7003.14606958 -6982.79084109
entropy T*S EENTRO = -0.05640315
eigenvalues EBANDS = -1044.53802215
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.95853036 eV
energy without entropy = -190.90212721 energy(sigma->0) = -190.93972931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.3883880E-02 (-0.5559459E-04)
number of electron 87.0000060 magnetization
augmentation part 3.5054212 magnetization
Broyden mixing:
rms(total) = 0.12775E-02 rms(broyden)= 0.12763E-02
rms(prec ) = 0.20949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.0632 3.3362 2.4036 2.4036 1.0472 1.0472 1.2988 1.2988 1.2112 1.2112
0.9861 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.84368517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.21186742
PAW double counting = 7005.35966201 -6985.00457436
entropy T*S EENTRO = -0.05640232
eigenvalues EBANDS = -1044.22428116
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96241424 eV
energy without entropy = -190.90601192 energy(sigma->0) = -190.94361347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2030477E-02 (-0.3659694E-04)
number of electron 87.0000060 magnetization
augmentation part 3.5054849 magnetization
Broyden mixing:
rms(total) = 0.80917E-03 rms(broyden)= 0.80800E-03
rms(prec ) = 0.12665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1092
7.2423 4.3572 2.5228 2.5228 1.6864 1.4408 1.4408 1.0421 1.0421 1.1425
1.1425 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.80147387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.20357143
PAW double counting = 7004.23946592 -6983.88413600
entropy T*S EENTRO = -0.05640110
eigenvalues EBANDS = -1044.26047043
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96444472 eV
energy without entropy = -190.90804362 energy(sigma->0) = -190.94564435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.9899574E-03 (-0.1985985E-04)
number of electron 87.0000060 magnetization
augmentation part 3.5055093 magnetization
Broyden mixing:
rms(total) = 0.43046E-03 rms(broyden)= 0.42969E-03
rms(prec ) = 0.66816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1742
7.3465 5.5844 2.6177 2.6177 2.2905 1.0460 1.0460 1.3005 1.3005 1.2202
1.2202 1.0271 0.9280 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.79098216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.20111326
PAW double counting = 7004.12620559 -6983.77082754
entropy T*S EENTRO = -0.05639994
eigenvalues EBANDS = -1044.26954320
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96543467 eV
energy without entropy = -190.90903473 energy(sigma->0) = -190.94663469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3515563E-03 (-0.5721296E-05)
number of electron 87.0000060 magnetization
augmentation part 3.5054555 magnetization
Broyden mixing:
rms(total) = 0.22177E-03 rms(broyden)= 0.22116E-03
rms(prec ) = 0.37974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2153
7.7003 6.3692 3.0281 2.5383 2.1691 1.5068 1.3341 1.3341 1.0447 1.0447
1.1475 1.1475 0.9287 0.9287 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.78282475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.20053359
PAW double counting = 7003.99685159 -6983.64170206
entropy T*S EENTRO = -0.05639916
eigenvalues EBANDS = -1044.27724477
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96578623 eV
energy without entropy = -190.90938707 energy(sigma->0) = -190.94698651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1790466E-03 (-0.2806776E-05)
number of electron 87.0000060 magnetization
augmentation part 3.5054316 magnetization
Broyden mixing:
rms(total) = 0.18086E-03 rms(broyden)= 0.18050E-03
rms(prec ) = 0.26418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2008
7.8084 6.5968 3.1006 2.5491 2.0809 1.8055 1.3558 1.3558 1.0439 1.0439
1.3417 1.1548 1.1548 0.9283 0.9283 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.77903242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.20005065
PAW double counting = 7003.74067220 -6983.38551085
entropy T*S EENTRO = -0.05639863
eigenvalues EBANDS = -1044.28074555
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96596528 eV
energy without entropy = -190.90956665 energy(sigma->0) = -190.94716573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8201888E-04 (-0.1084364E-05)
number of electron 87.0000060 magnetization
augmentation part 3.5054673 magnetization
Broyden mixing:
rms(total) = 0.87717E-04 rms(broyden)= 0.87543E-04
rms(prec ) = 0.14792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2624
7.6242 7.6242 3.8049 2.5931 2.2175 2.2175 1.3804 1.3804 1.0441 1.0441
1.2125 1.2125 1.1437 1.1437 0.9722 0.9039 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.77725451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.19957533
PAW double counting = 7003.68633529 -6983.33111532
entropy T*S EENTRO = -0.05639840
eigenvalues EBANDS = -1044.28218902
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96604729 eV
energy without entropy = -190.90964890 energy(sigma->0) = -190.94724783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.4314787E-04 (-0.7644952E-06)
number of electron 87.0000060 magnetization
augmentation part 3.5054708 magnetization
Broyden mixing:
rms(total) = 0.76744E-04 rms(broyden)= 0.76645E-04
rms(prec ) = 0.10326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2142
7.7494 7.7494 3.8557 2.5788 2.4231 2.1309 1.3499 1.3499 1.2544 1.2544
1.0441 1.0441 1.1444 1.1444 1.0531 0.8835 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.77802908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.19950204
PAW double counting = 7003.63248629 -6983.27730707
entropy T*S EENTRO = -0.05639819
eigenvalues EBANDS = -1044.28134377
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96609044 eV
energy without entropy = -190.90969225 energy(sigma->0) = -190.94729105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8831465E-05 (-0.1197029E-06)
number of electron 87.0000060 magnetization
augmentation part 3.5054708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6655.16675752
-Hartree energ DENC = -9606.78425740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.19962780
PAW double counting = 7003.67657173 -6983.32140740
entropy T*S EENTRO = -0.05639818
eigenvalues EBANDS = -1044.27523515
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.96609927 eV
energy without entropy = -190.90970110 energy(sigma->0) = -190.94729988
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -74.3151 2 -43.3087 3 -43.5118 4 -41.8503 5 -41.7375
6 -41.7885 7 -41.8546 8 -41.9060 9 -41.8602 10 -41.3357
11 -41.1995 12 -41.2683 13 -41.0052 14 -40.8898 15 -40.9979
16 -41.9865 17 -41.9103 18 -41.8006 19 -41.2891 20 -41.2262
21 -41.1491 22 -41.7853 23 -41.8000 24 -59.2445 25 -59.5649
26 -59.5796 27 -58.7522 28 -58.8044 29 -58.0752 30 -57.3703
31 -93.1963 32 -93.7049 33 -80.3693 34 -80.3782 35 -79.5621
36 -79.4865
E-fermi : -1.4853 XC(G=0): -1.0240 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2763 2.00000
2 -24.8417 2.00000
3 -24.2099 2.00000
4 -23.9056 2.00000
5 -21.8158 2.00000
6 -17.4624 2.00000
7 -16.9121 2.00000
8 -16.6253 2.00000
9 -16.5898 2.00000
10 -16.1774 2.00000
11 -15.9131 2.00000
12 -15.6823 2.00000
13 -12.9305 2.00000
14 -12.4098 2.00000
15 -12.1948 2.00000
16 -11.7293 2.00000
17 -11.1182 2.00000
18 -10.9579 2.00000
19 -10.8652 2.00000
20 -10.7278 2.00000
21 -10.6073 2.00000
22 -10.5351 2.00000
23 -10.2297 2.00000
24 -10.1399 2.00000
25 -9.9257 2.00000
26 -9.8089 2.00000
27 -9.7340 2.00000
28 -9.6090 2.00000
29 -9.5359 2.00000
30 -9.2953 2.00000
31 -8.9065 2.00000
32 -8.8731 2.00000
33 -8.3123 2.00000
34 -7.8407 2.00000
35 -7.6058 2.00000
36 -7.2059 2.00000
37 -7.1389 2.00000
38 -6.8279 2.00000
39 -6.6481 2.00000
40 -6.4675 2.00000
41 -6.3790 2.00000
42 -5.8291 2.00000
43 -5.5996 2.00000
44 -1.4881 1.02432
45 -0.6225 -0.00000
46 -0.5743 -0.00000
47 -0.2278 -0.00000
48 -0.0495 -0.00000
49 0.0910 -0.00000
50 0.1311 -0.00000
51 0.3116 -0.00000
52 0.3341 -0.00000
53 0.4436 -0.00000
54 0.5334 -0.00000
55 0.6169 -0.00000
56 0.6661 -0.00000
57 0.7529 -0.00000
58 0.8062 -0.00000
59 0.8770 -0.00000
60 0.9702 -0.00000
61 0.9762 -0.00000
62 1.0071 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2762 2.00000
2 -24.8416 2.00000
3 -24.2099 2.00000
4 -23.9055 2.00000
5 -21.8158 2.00000
6 -17.4624 2.00000
7 -16.9121 2.00000
8 -16.6252 2.00000
9 -16.5898 2.00000
10 -16.1773 2.00000
11 -15.9130 2.00000
12 -15.6822 2.00000
13 -12.9304 2.00000
14 -12.4097 2.00000
15 -12.1948 2.00000
16 -11.7293 2.00000
17 -11.1181 2.00000
18 -10.9579 2.00000
19 -10.8652 2.00000
20 -10.7277 2.00000
21 -10.6072 2.00000
22 -10.5350 2.00000
23 -10.2296 2.00000
24 -10.1399 2.00000
25 -9.9256 2.00000
26 -9.8088 2.00000
27 -9.7339 2.00000
28 -9.6089 2.00000
29 -9.5358 2.00000
30 -9.2953 2.00000
31 -8.9064 2.00000
32 -8.8730 2.00000
33 -8.3122 2.00000
34 -7.8406 2.00000
35 -7.6057 2.00000
36 -7.2058 2.00000
37 -7.1387 2.00000
38 -6.8278 2.00000
39 -6.6480 2.00000
40 -6.4673 2.00000
41 -6.3789 2.00000
42 -5.8290 2.00000
43 -5.5994 2.00000
44 -1.4880 1.02358
45 -0.6207 -0.00000
46 -0.5758 -0.00000
47 -0.2256 -0.00000
48 -0.0553 -0.00000
49 0.0674 -0.00000
50 0.1368 -0.00000
51 0.3103 -0.00000
52 0.3583 -0.00000
53 0.4895 -0.00000
54 0.5598 -0.00000
55 0.5955 -0.00000
56 0.6670 -0.00000
57 0.7180 -0.00000
58 0.7959 -0.00000
59 0.8230 -0.00000
60 0.8818 -0.00000
61 0.9587 -0.00000
62 1.0557 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2762 2.00000
2 -24.8416 2.00000
3 -24.2098 2.00000
4 -23.9055 2.00000
5 -21.8158 2.00000
6 -17.4624 2.00000
7 -16.9122 2.00000
8 -16.6250 2.00000
9 -16.5899 2.00000
10 -16.1771 2.00000
11 -15.9128 2.00000
12 -15.6827 2.00000
13 -12.9305 2.00000
14 -12.4092 2.00000
15 -12.1947 2.00000
16 -11.7296 2.00000
17 -11.1178 2.00000
18 -10.9580 2.00000
19 -10.8652 2.00000
20 -10.7277 2.00000
21 -10.6071 2.00000
22 -10.5350 2.00000
23 -10.2292 2.00000
24 -10.1400 2.00000
25 -9.9240 2.00000
26 -9.8109 2.00000
27 -9.7337 2.00000
28 -9.6093 2.00000
29 -9.5358 2.00000
30 -9.2951 2.00000
31 -8.9064 2.00000
32 -8.8732 2.00000
33 -8.3116 2.00000
34 -7.8403 2.00000
35 -7.6058 2.00000
36 -7.2055 2.00000
37 -7.1391 2.00000
38 -6.8274 2.00000
39 -6.6483 2.00000
40 -6.4670 2.00000
41 -6.3787 2.00000
42 -5.8288 2.00000
43 -5.5992 2.00000
44 -1.4838 0.98771
45 -0.6266 -0.00000
46 -0.5661 -0.00000
47 -0.3002 -0.00000
48 -0.0519 -0.00000
49 0.1364 -0.00000
50 0.2080 -0.00000
51 0.2750 -0.00000
52 0.3426 -0.00000
53 0.4021 -0.00000
54 0.4714 -0.00000
55 0.5612 -0.00000
56 0.6624 -0.00000
57 0.7545 -0.00000
58 0.8198 -0.00000
59 0.9114 -0.00000
60 0.9570 -0.00000
61 1.0093 -0.00000
62 1.0892 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2762 2.00000
2 -24.8416 2.00000
3 -24.2098 2.00000
4 -23.9055 2.00000
5 -21.8158 2.00000
6 -17.4623 2.00000
7 -16.9121 2.00000
8 -16.6252 2.00000
9 -16.5898 2.00000
10 -16.1773 2.00000
11 -15.9130 2.00000
12 -15.6822 2.00000
13 -12.9304 2.00000
14 -12.4097 2.00000
15 -12.1947 2.00000
16 -11.7292 2.00000
17 -11.1181 2.00000
18 -10.9579 2.00000
19 -10.8651 2.00000
20 -10.7278 2.00000
21 -10.6072 2.00000
22 -10.5348 2.00000
23 -10.2296 2.00000
24 -10.1398 2.00000
25 -9.9255 2.00000
26 -9.8088 2.00000
27 -9.7339 2.00000
28 -9.6089 2.00000
29 -9.5359 2.00000
30 -9.2953 2.00000
31 -8.9063 2.00000
32 -8.8730 2.00000
33 -8.3122 2.00000
34 -7.8405 2.00000
35 -7.6057 2.00000
36 -7.2056 2.00000
37 -7.1387 2.00000
38 -6.8277 2.00000
39 -6.6480 2.00000
40 -6.4672 2.00000
41 -6.3788 2.00000
42 -5.8288 2.00000
43 -5.5994 2.00000
44 -1.4867 1.01199
45 -0.6104 -0.00000
46 -0.5565 -0.00000
47 -0.2923 -0.00000
48 -0.0920 -0.00000
49 0.1097 -0.00000
50 0.1358 -0.00000
51 0.3129 -0.00000
52 0.4392 -0.00000
53 0.4968 -0.00000
54 0.5062 -0.00000
55 0.5403 -0.00000
56 0.6031 -0.00000
57 0.6390 -0.00000
58 0.7863 -0.00000
59 0.8724 -0.00000
60 0.9837 -0.00000
61 1.0421 -0.00000
62 1.0733 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2762 2.00000
2 -24.8415 2.00000
3 -24.2098 2.00000
4 -23.9054 2.00000
5 -21.8158 2.00000
6 -17.4624 2.00000
7 -16.9122 2.00000
8 -16.6250 2.00000
9 -16.5899 2.00000
10 -16.1771 2.00000
11 -15.9128 2.00000
12 -15.6827 2.00000
13 -12.9305 2.00000
14 -12.4091 2.00000
15 -12.1947 2.00000
16 -11.7295 2.00000
17 -11.1178 2.00000
18 -10.9580 2.00000
19 -10.8652 2.00000
20 -10.7277 2.00000
21 -10.6071 2.00000
22 -10.5349 2.00000
23 -10.2291 2.00000
24 -10.1400 2.00000
25 -9.9240 2.00000
26 -9.8109 2.00000
27 -9.7337 2.00000
28 -9.6093 2.00000
29 -9.5358 2.00000
30 -9.2951 2.00000
31 -8.9064 2.00000
32 -8.8731 2.00000
33 -8.3115 2.00000
34 -7.8403 2.00000
35 -7.6058 2.00000
36 -7.2055 2.00000
37 -7.1390 2.00000
38 -6.8274 2.00000
39 -6.6484 2.00000
40 -6.4670 2.00000
41 -6.3787 2.00000
42 -5.8287 2.00000
43 -5.5992 2.00000
44 -1.4837 0.98689
45 -0.6254 -0.00000
46 -0.5674 -0.00000
47 -0.2953 -0.00000
48 -0.0538 -0.00000
49 0.1092 -0.00000
50 0.1744 -0.00000
51 0.2755 -0.00000
52 0.3549 -0.00000
53 0.4064 -0.00000
54 0.5838 -0.00000
55 0.6257 -0.00000
56 0.6778 -0.00000
57 0.7112 -0.00000
58 0.8395 -0.00000
59 0.8713 -0.00000
60 0.9147 -0.00000
61 0.9365 -0.00000
62 0.9786 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2762 2.00000
2 -24.8415 2.00000
3 -24.2098 2.00000
4 -23.9054 2.00000
5 -21.8158 2.00000
6 -17.4623 2.00000
7 -16.9121 2.00000
8 -16.6252 2.00000
9 -16.5898 2.00000
10 -16.1773 2.00000
11 -15.9130 2.00000
12 -15.6822 2.00000
13 -12.9304 2.00000
14 -12.4096 2.00000
15 -12.1947 2.00000
16 -11.7292 2.00000
17 -11.1181 2.00000
18 -10.9578 2.00000
19 -10.8650 2.00000
20 -10.7277 2.00000
21 -10.6072 2.00000
22 -10.5349 2.00000
23 -10.2296 2.00000
24 -10.1398 2.00000
25 -9.9254 2.00000
26 -9.8087 2.00000
27 -9.7338 2.00000
28 -9.6089 2.00000
29 -9.5358 2.00000
30 -9.2952 2.00000
31 -8.9063 2.00000
32 -8.8730 2.00000
33 -8.3121 2.00000
34 -7.8405 2.00000
35 -7.6056 2.00000
36 -7.2056 2.00000
37 -7.1387 2.00000
38 -6.8276 2.00000
39 -6.6480 2.00000
40 -6.4671 2.00000
41 -6.3788 2.00000
42 -5.8288 2.00000
43 -5.5993 2.00000
44 -1.4866 1.01161
45 -0.6098 -0.00000
46 -0.5569 -0.00000
47 -0.2899 -0.00000
48 -0.0910 -0.00000
49 0.1024 -0.00000
50 0.1168 -0.00000
51 0.3195 -0.00000
52 0.4080 -0.00000
53 0.4490 -0.00000
54 0.5232 -0.00000
55 0.6080 -0.00000
56 0.6621 -0.00000
57 0.7245 -0.00000
58 0.8263 -0.00000
59 0.8715 -0.00000
60 0.9212 -0.00000
61 0.9758 -0.00000
62 1.0106 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2761 2.00000
2 -24.8415 2.00000
3 -24.2098 2.00000
4 -23.9054 2.00000
5 -21.8158 2.00000
6 -17.4624 2.00000
7 -16.9121 2.00000
8 -16.6250 2.00000
9 -16.5899 2.00000
10 -16.1771 2.00000
11 -15.9128 2.00000
12 -15.6827 2.00000
13 -12.9305 2.00000
14 -12.4091 2.00000
15 -12.1947 2.00000
16 -11.7296 2.00000
17 -11.1178 2.00000
18 -10.9580 2.00000
19 -10.8651 2.00000
20 -10.7277 2.00000
21 -10.6071 2.00000
22 -10.5349 2.00000
23 -10.2291 2.00000
24 -10.1400 2.00000
25 -9.9240 2.00000
26 -9.8108 2.00000
27 -9.7337 2.00000
28 -9.6093 2.00000
29 -9.5357 2.00000
30 -9.2950 2.00000
31 -8.9063 2.00000
32 -8.8731 2.00000
33 -8.3115 2.00000
34 -7.8403 2.00000
35 -7.6058 2.00000
36 -7.2054 2.00000
37 -7.1390 2.00000
38 -6.8274 2.00000
39 -6.6483 2.00000
40 -6.4668 2.00000
41 -6.3787 2.00000
42 -5.8287 2.00000
43 -5.5991 2.00000
44 -1.4826 0.97710
45 -0.6160 -0.00000
46 -0.5508 -0.00000
47 -0.2977 -0.00000
48 -0.1476 -0.00000
49 0.1434 -0.00000
50 0.1558 -0.00000
51 0.2425 -0.00000
52 0.2815 -0.00000
53 0.5735 -0.00000
54 0.5978 -0.00000
55 0.6221 -0.00000
56 0.6715 -0.00000
57 0.7126 -0.00000
58 0.7664 -0.00000
59 0.8042 -0.00000
60 0.8595 -0.00000
61 0.9867 -0.00000
62 1.0869 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2761 2.00000
2 -24.8415 2.00000
3 -24.2097 2.00000
4 -23.9054 2.00000
5 -21.8158 2.00000
6 -17.4624 2.00000
7 -16.9121 2.00000
8 -16.6250 2.00000
9 -16.5899 2.00000
10 -16.1771 2.00000
11 -15.9128 2.00000
12 -15.6826 2.00000
13 -12.9305 2.00000
14 -12.4091 2.00000
15 -12.1947 2.00000
16 -11.7295 2.00000
17 -11.1177 2.00000
18 -10.9580 2.00000
19 -10.8651 2.00000
20 -10.7276 2.00000
21 -10.6071 2.00000
22 -10.5349 2.00000
23 -10.2291 2.00000
24 -10.1400 2.00000
25 -9.9239 2.00000
26 -9.8109 2.00000
27 -9.7336 2.00000
28 -9.6093 2.00000
29 -9.5357 2.00000
30 -9.2951 2.00000
31 -8.9063 2.00000
32 -8.8731 2.00000
33 -8.3115 2.00000
34 -7.8402 2.00000
35 -7.6057 2.00000
36 -7.2053 2.00000
37 -7.1390 2.00000
38 -6.8273 2.00000
39 -6.6482 2.00000
40 -6.4668 2.00000
41 -6.3786 2.00000
42 -5.8287 2.00000
43 -5.5990 2.00000
44 -1.4825 0.97680
45 -0.6154 -0.00000
46 -0.5515 -0.00000
47 -0.2943 -0.00000
48 -0.1445 -0.00000
49 0.1292 -0.00000
50 0.1531 -0.00000
51 0.2150 -0.00000
52 0.2739 -0.00000
53 0.5477 -0.00000
54 0.5819 -0.00000
55 0.6718 -0.00000
56 0.7247 -0.00000
57 0.7419 -0.00000
58 0.8207 -0.00000
59 0.9133 -0.00000
60 0.9537 -0.00000
61 0.9892 -0.00000
62 1.0657 -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
14.017 16.834 0.000 -0.002 -0.002 -0.002 -0.004 -0.009
16.834 20.218 -0.000 -0.002 -0.003 -0.003 -0.005 -0.011
0.000 -0.000 -7.364 -0.002 0.017 -10.218 -0.004 0.027
-0.002 -0.002 -0.002 -7.372 0.006 -0.004 -10.230 0.009
-0.002 -0.003 0.017 0.006 -7.353 0.027 0.009 -10.201
-0.002 -0.003 -10.218 -0.004 0.027 -13.530 -0.007 0.042
-0.004 -0.005 -0.004 -10.230 0.009 -0.007 -13.550 0.014
-0.009 -0.011 0.027 0.009 -10.201 0.042 0.014 -13.505
total augmentation occupancy for first ion, spin component: 1
6.862 -3.089 0.157 0.236 0.552 -0.047 -0.061 -0.146
-3.089 1.538 -0.185 -0.151 -0.471 0.039 0.025 0.084
0.157 -0.185 2.154 0.158 -0.093 -0.370 -0.035 0.071
0.236 -0.151 0.158 2.259 -0.050 -0.035 -0.413 0.029
0.552 -0.471 -0.093 -0.050 2.218 0.071 0.029 -0.342
-0.047 0.039 -0.370 -0.035 0.071 0.073 0.006 -0.019
-0.061 0.025 -0.035 -0.413 0.029 0.006 0.081 -0.008
-0.146 0.084 0.071 0.029 -0.342 -0.019 -0.008 0.061
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald -1129.90260 5820.97898 1964.08777 184.96419 40.74934 -541.28111
Hartree 60.67940 6551.38990 2994.72145 231.23280 34.41650 -392.20696
E(xc) -340.27233 -339.43691 -339.98695 -0.11531 0.16888 -0.54979
Local 156.08525-13255.58155 -5849.87624 -425.12078 -72.04617 913.00073
n-local -133.47654 -128.50550 -129.66928 -3.88824 -2.34087 -2.72783
augment 18.35479 16.40948 17.09570 1.01367 0.00946 1.47737
Kinetic 1354.33187 1319.01876 1327.46440 11.19814 -0.67195 22.95850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8516873 -9.3783548 -9.8146597 -0.7155190 0.2851878 0.6709141
in kB -2.7955101 -3.3390639 -3.4944056 -0.2547530 0.1015381 0.2388718
external PRESSURE = -3.2096599 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.178E+03 0.792E+02 -.109E+02 0.166E+03 -.854E+02 0.826E+01 0.129E+02 0.683E+01 0.214E+01 0.140E-03 0.196E-03 -.408E-04
-.424E+02 -.423E+01 -.762E+02 0.426E+02 0.604E+01 0.805E+02 -.814E-01 -.261E+01 -.573E+01 0.298E-04 -.349E-04 -.142E-04
-.985E+02 0.434E+02 0.147E+02 0.102E+03 -.460E+02 -.156E+02 -.503E+01 0.342E+01 0.146E+01 0.114E-05 0.545E-04 0.285E-04
0.929E+01 -.750E+02 -.437E+02 -.985E+01 0.805E+02 0.441E+02 0.586E+00 -.549E+01 -.496E+00 -.187E-04 -.573E-04 0.794E-04
0.625E+02 0.747E+01 -.505E+02 -.674E+02 -.989E+01 0.510E+02 0.500E+01 0.242E+01 -.543E+00 -.148E-04 -.268E-04 0.681E-04
-.379E+02 0.650E+01 -.827E+02 0.411E+02 -.822E+01 0.869E+02 -.312E+01 0.170E+01 -.436E+01 -.326E-04 -.269E-04 0.498E-04
-.370E+02 -.550E+02 0.534E+02 0.397E+02 0.580E+02 -.576E+02 -.272E+01 -.283E+01 0.419E+01 -.616E-04 -.705E-04 0.133E-04
0.604E+02 -.491E+02 0.102E+02 -.658E+02 0.506E+02 -.103E+02 0.541E+01 -.133E+01 0.168E+00 0.922E-04 -.699E-04 -.231E-04
-.349E+02 -.498E+02 -.518E+02 0.371E+02 0.514E+02 0.568E+02 -.224E+01 -.144E+01 -.495E+01 -.516E-04 -.524E-04 -.525E-04
0.841E+02 -.284E+02 0.593E+01 -.884E+02 0.324E+02 -.860E+01 0.386E+01 -.356E+01 0.241E+01 -.653E-04 0.382E-04 0.503E-04
0.569E+02 0.694E+02 -.925E+01 -.589E+02 -.757E+02 0.786E+01 0.173E+01 0.547E+01 0.121E+01 -.471E-04 0.738E-04 0.790E-04
0.342E+02 0.344E+01 -.843E+02 -.343E+02 -.269E+01 0.904E+02 0.331E+00 -.609E+00 -.570E+01 -.170E-04 0.421E-04 0.529E-04
-.445E+02 0.225E+02 -.628E+02 0.470E+02 -.219E+02 0.675E+02 -.260E+01 -.607E+00 -.478E+01 0.161E-04 0.226E-04 0.223E-04
0.470E+02 0.566E+02 -.164E+02 -.516E+02 -.590E+02 0.174E+02 0.460E+01 0.267E+01 -.104E+01 0.991E-04 0.407E-04 0.268E-04
-.446E+02 0.558E+02 0.330E+02 0.473E+02 -.584E+02 -.358E+02 -.286E+01 0.327E+01 0.301E+01 -.920E-05 0.679E-04 0.430E-04
0.557E+02 -.634E+02 -.232E+02 -.575E+02 0.681E+02 0.258E+02 0.157E+01 -.459E+01 -.246E+01 0.296E-05 -.104E-03 0.862E-05
0.567E+02 -.164E+02 0.658E+02 -.588E+02 0.165E+02 -.710E+02 0.206E+01 -.829E-01 0.509E+01 -.124E-04 -.487E-04 -.993E-05
0.659E+02 0.180E+02 -.220E+02 -.681E+02 -.223E+02 0.247E+02 0.230E+01 0.421E+01 -.268E+01 -.284E-04 -.178E-04 0.166E-04
0.569E+02 -.391E+02 0.352E+02 -.596E+02 0.443E+02 -.350E+02 0.259E+01 -.487E+01 0.475E-01 -.205E-04 0.296E-04 -.204E-04
-.145E+02 0.104E+02 0.828E+02 0.180E+02 -.108E+02 -.874E+02 -.314E+01 0.240E+00 0.440E+01 -.306E-05 0.590E-04 -.135E-04
0.671E+02 0.469E+02 0.374E+02 -.711E+02 -.509E+02 -.384E+02 0.384E+01 0.382E+01 0.820E+00 -.710E-05 0.825E-04 -.102E-04
0.541E+01 0.804E+01 0.837E+02 -.706E+01 -.912E+01 -.868E+02 0.234E+01 0.175E+01 0.414E+01 0.131E-06 -.119E-04 -.222E-04
-.855E+02 -.128E+02 0.389E+02 0.888E+02 0.137E+02 -.398E+02 -.460E+01 -.141E+01 0.101E+01 0.140E-04 -.627E-04 -.635E-05
-.104E+03 -.268E+02 0.158E+03 0.102E+03 0.319E+02 -.159E+03 0.244E+01 -.620E+01 0.208E+01 0.529E-04 -.248E-03 0.996E-04
0.304E+02 -.832E+02 -.238E+03 -.335E+02 0.845E+02 0.244E+03 0.299E+01 -.136E+01 -.591E+01 -.984E-04 -.112E-03 0.279E-03
-.203E+02 -.219E+03 0.240E+02 0.197E+02 0.226E+03 -.231E+02 0.598E+00 -.683E+01 -.855E+00 -.911E-04 -.101E-04 -.476E-04
0.224E+03 0.575E+02 -.131E+03 -.230E+03 -.589E+02 0.133E+03 0.584E+01 0.139E+01 -.238E+01 -.238E-03 0.217E-03 0.349E-03
-.620E+02 0.191E+03 -.485E+02 0.628E+02 -.197E+03 0.516E+02 -.676E+00 0.531E+01 -.311E+01 0.242E-03 -.115E-03 0.159E-03
0.173E+03 -.719E+02 0.360E+02 -.171E+03 0.710E+02 -.361E+02 -.199E+01 0.102E+01 0.193E-01 -.214E-04 -.145E-03 0.190E-04
0.112E+03 0.337E+02 0.148E+03 -.110E+03 -.343E+02 -.145E+03 -.216E+01 0.198E+00 -.298E+01 -.431E-04 0.290E-03 -.137E-03
0.451E+02 0.978E+02 0.781E+01 -.514E+02 -.101E+03 -.100E+02 0.672E+01 0.308E+01 0.197E+01 0.405E-04 0.251E-03 0.725E-04
0.273E+02 -.315E+02 0.620E+02 -.302E+02 0.309E+02 -.625E+02 0.330E+01 -.143E+00 0.484E+00 -.191E-03 -.266E-03 0.718E-04
-.202E+03 -.396E+02 -.144E+03 0.230E+03 0.263E+02 0.141E+03 -.282E+02 0.134E+02 0.319E+01 -.306E-03 -.129E-03 0.575E-03
-.157E+03 -.861E+02 0.189E+03 0.178E+03 0.725E+02 -.211E+03 -.213E+02 0.132E+02 0.221E+02 -.292E-03 0.526E-03 0.929E-05
0.258E+02 0.288E+02 -.175E+03 -.921E-01 -.102E+02 0.182E+03 -.252E+02 -.181E+02 -.773E+01 -.483E-03 0.291E-03 0.841E-03
-.949E+02 0.117E+03 0.154E+03 0.102E+03 -.103E+03 -.181E+03 -.728E+01 -.132E+02 0.272E+02 0.487E-03 -.525E-03 0.211E-03
-----------------------------------------------------------------------------------------------
0.423E+02 0.188E+01 -.314E+02 0.156E-12 0.284E-13 0.114E-12 -.423E+02 -.189E+01 0.314E+02 -.936E-03 0.147E-03 0.283E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.57557 6.57544 7.41159 0.462707 0.641110 -0.498449
6.62471 7.01470 8.39177 0.190954 -0.799291 -1.354205
7.45761 6.01096 7.17684 -1.269870 0.875558 0.617097
5.54746 10.61761 10.16400 0.016923 -0.034302 -0.061936
4.67029 9.04967 10.17827 0.072623 -0.000690 -0.062941
6.28379 9.18672 10.93073 0.020078 -0.024206 -0.183675
6.78912 12.54979 5.96982 0.009718 0.171046 -0.018127
5.19797 12.25963 6.74192 0.011382 0.122554 0.033231
6.70174 12.28596 7.74140 -0.027981 0.171755 0.034931
2.33453 6.46006 8.78881 -0.414859 0.459373 -0.254382
2.73364 4.77676 9.01558 -0.215929 -0.813326 -0.177748
2.99990 5.90985 10.32532 0.215171 0.136835 0.391280
6.73407 2.77617 8.39133 -0.019986 0.004475 -0.078278
5.25584 2.10449 7.63790 0.059741 0.283259 -0.033178
6.81512 1.96858 6.78126 -0.230719 0.628169 0.144706
3.58886 10.38927 7.80012 -0.186140 0.180159 0.089412
3.49186 9.47993 6.28488 -0.081472 0.017633 -0.176393
3.43726 8.62067 7.84213 0.067517 -0.052512 0.025897
3.63798 6.72052 5.79294 -0.126297 0.360231 0.252799
4.78824 5.71874 4.90769 0.301527 -0.119259 -0.145568
3.37084 4.99494 5.62652 -0.228058 -0.134580 -0.154538
6.00675 7.46390 5.44598 0.685026 0.659329 1.048851
7.61293 8.15967 6.15366 -1.262770 -0.548934 0.149853
6.52994 7.85250 6.38352 0.447361 -1.152299 0.516587
5.66415 9.52239 10.08214 -0.050511 0.017825 0.013773
6.27094 12.00631 6.76784 -0.039710 -0.033099 0.038653
3.05099 5.78551 9.24433 0.120762 0.048306 0.034371
6.20256 2.64884 7.42862 0.107396 -0.452622 -0.016217
3.89230 9.46211 7.30305 0.054327 0.077420 -0.014015
4.14124 5.75481 5.79002 -0.046706 -0.345464 0.148751
4.98958 5.18630 7.39100 0.495812 0.173494 -0.237606
5.74607 9.35816 7.29615 0.346730 -0.787785 -0.019711
6.30902 9.14988 8.85704 -0.044478 0.077836 0.008850
6.47553 10.62298 6.53168 -0.015201 -0.377609 -0.098147
4.35944 6.03363 8.75545 0.438111 0.443948 -0.066911
5.98207 3.90237 6.77631 0.136819 0.125664 0.102983
-----------------------------------------------------------------------------------
total drift: -0.020049 -0.004819 0.003955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -190.9660992743 eV
energy without entropy= -190.9097010974 energy(sigma->0) = -190.94729988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %