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 19:06:49
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 0.343 0.398 0.540- 3 1.02 2 1.04 31 1.80
2 0.344 0.457 0.575- 1 1.04
3 0.388 0.392 0.508- 1 1.02
4 0.278 0.707 0.666- 25 1.11
5 0.236 0.602 0.679- 25 1.11
6 0.319 0.617 0.722- 25 1.10
7 0.344 0.825 0.396- 26 1.10
8 0.265 0.813 0.453- 26 1.11
9 0.342 0.804 0.514- 26 1.11
10 0.120 0.430 0.569- 27 1.09
11 0.136 0.315 0.583- 27 1.09
12 0.148 0.389 0.673- 27 1.09
13 0.333 0.221 0.559- 28 1.11
14 0.283 0.140 0.499- 28 1.11
15 0.358 0.184 0.450- 28 1.11
16 0.178 0.696 0.522- 29 1.10
17 0.168 0.633 0.423- 29 1.10
18 0.165 0.578 0.528- 29 1.10
19 0.174 0.458 0.392- 30 1.09
20 0.225 0.385 0.326- 30 1.10
21 0.165 0.340 0.401- 30 1.10
22 0.286 0.503 0.353- 24 1.09
23 0.364 0.507 0.413- 24 1.09
24 0.310 0.515 0.418- 22 1.09 23 1.09 32 1.84
25 0.285 0.634 0.667- 6 1.10 5 1.11 4 1.11 33 1.43
26 0.317 0.789 0.450- 7 1.10 9 1.11 8 1.11 34 1.42
27 0.153 0.382 0.601- 11 1.09 10 1.09 12 1.09 35 1.40
28 0.314 0.202 0.493- 13 1.11 15 1.11 14 1.11 36 1.42
29 0.190 0.632 0.490- 17 1.10 18 1.10 16 1.10 32 1.88
30 0.201 0.394 0.392- 19 1.09 20 1.10 21 1.10 31 1.93
31 0.264 0.376 0.487- 35 1.66 36 1.68 1 1.80 30 1.93
32 0.283 0.612 0.483- 34 1.66 33 1.67 24 1.84 29 1.88
33 0.315 0.602 0.586- 25 1.43 32 1.67
34 0.320 0.696 0.430- 26 1.42 32 1.66
35 0.221 0.395 0.579- 27 1.40 31 1.66
36 0.275 0.270 0.454- 28 1.42 31 1.68
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)
0.343137700 0.397827710 0.540373970
0.343991300 0.457425340 0.575441390
0.387661120 0.391662090 0.508191650
0.278275960 0.706846560 0.665517210
0.236367980 0.601723500 0.679282120
0.319117060 0.617249600 0.722214250
0.343510060 0.824851060 0.396460120
0.264927510 0.813111000 0.452768500
0.342154260 0.804115130 0.514097330
0.120225040 0.430235720 0.569090680
0.136117300 0.315141670 0.582672590
0.147666340 0.388805540 0.672962580
0.333047400 0.221218040 0.559450530
0.283237220 0.140245660 0.499182940
0.357729140 0.184375420 0.449833180
0.177867140 0.695511200 0.522352300
0.168472150 0.632982470 0.422724000
0.165426060 0.578400130 0.527954100
0.174216250 0.457873180 0.391653740
0.224650960 0.385070700 0.326246010
0.164993250 0.339571180 0.400642060
0.286374050 0.503183870 0.353217400
0.364393150 0.506831230 0.412900730
0.310103860 0.514884480 0.417690840
0.285250690 0.633690730 0.666535170
0.317188600 0.788752760 0.450017740
0.153481070 0.381768650 0.600735860
0.314299400 0.201504180 0.492826930
0.190482010 0.631646470 0.489977930
0.201066460 0.394387890 0.391664670
0.264413110 0.376097970 0.486731320
0.283106910 0.612141160 0.483015690
0.314558490 0.601668060 0.585913310
0.320231210 0.695992430 0.430473060
0.221100290 0.395273470 0.579377740
0.274655270 0.269924050 0.453651050
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)
0.34313770 0.39782771 0.54037397
0.34399130 0.45742534 0.57544139
0.38766112 0.39166209 0.50819165
0.27827596 0.70684656 0.66551721
0.23636798 0.60172350 0.67928212
0.31911706 0.61724960 0.72221425
0.34351006 0.82485106 0.39646012
0.26492751 0.81311100 0.45276850
0.34215426 0.80411513 0.51409733
0.12022504 0.43023572 0.56909068
0.13611730 0.31514167 0.58267259
0.14766634 0.38880554 0.67296258
0.33304740 0.22121804 0.55945053
0.28323722 0.14024566 0.49918294
0.35772914 0.18437542 0.44983318
0.17786714 0.69551120 0.52235230
0.16847215 0.63298247 0.42272400
0.16542606 0.57840013 0.52795410
0.17421625 0.45787318 0.39165374
0.22465096 0.38507070 0.32624601
0.16499325 0.33957118 0.40064206
0.28637405 0.50318387 0.35321740
0.36439315 0.50683123 0.41290073
0.31010386 0.51488448 0.41769084
0.28525069 0.63369073 0.66653517
0.31718860 0.78875276 0.45001774
0.15348107 0.38176865 0.60073586
0.31429940 0.20150418 0.49282693
0.19048201 0.63164647 0.48997793
0.20106646 0.39438789 0.39166467
0.26441311 0.37609797 0.48673132
0.28310691 0.61214116 0.48301569
0.31455849 0.60166806 0.58591331
0.32023121 0.69599243 0.43047306
0.22110029 0.39527347 0.57937774
0.27465527 0.26992405 0.45365105
position of ions in cartesian coordinates (Angst):
6.86275400 5.96741565 8.10560955
6.87982600 6.86138010 8.63162085
7.75322240 5.87493135 7.62287475
5.56551920 10.60269840 9.98275815
4.72735960 9.02585250 10.18923180
6.38234120 9.25874400 10.83321375
6.87020120 12.37276590 5.94690180
5.29855020 12.19666500 6.79152750
6.84308520 12.06172695 7.71145995
2.40450080 6.45353580 8.53636020
2.72234600 4.72712505 8.74008885
2.95332680 5.83208310 10.09443870
6.66094800 3.31827060 8.39175795
5.66474440 2.10368490 7.48774410
7.15458280 2.76563130 6.74749770
3.55734280 10.43266800 7.83528450
3.36944300 9.49473705 6.34086000
3.30852120 8.67600195 7.91931150
3.48432500 6.86809770 5.87480610
4.49301920 5.77606050 4.89369015
3.29986500 5.09356770 6.00963090
5.72748100 7.54775805 5.29826100
7.28786300 7.60246845 6.19351095
6.20207720 7.72326720 6.26536260
5.70501380 9.50536095 9.99802755
6.34377200 11.83129140 6.75026610
3.06962140 5.72652975 9.01103790
6.28598800 3.02256270 7.39240395
3.80964020 9.47469705 7.34966895
4.02132920 5.91581835 5.87497005
5.28826220 5.64146955 7.30096980
5.66213820 9.18211740 7.24523535
6.29116980 9.02502090 8.78869965
6.40462420 10.43988645 6.45709590
4.42200580 5.92910205 8.69066610
5.49310540 4.04886075 6.80476575
--------------------------------------------------------------------------------------------------------
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 1289466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4078. 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 2542
Maximum index for augmentation-charges 4535 (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) : 0.6962980E+03 (-0.2071755E+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 = 6850.34425959
-Hartree energ DENC = -9409.88018669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.28918184
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.00327911
eigenvalues EBANDS = -532.49997804
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.29798438 eV
energy without entropy = 696.30126350 energy(sigma->0) = 696.29907742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5810811E+03 (-0.5447836E+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 = 6850.34425959
-Hartree energ DENC = -9409.88018669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.28918184
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.01093319
eigenvalues EBANDS = -1113.57340502
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.21690333 eV
energy without entropy = 115.22783651 energy(sigma->0) = 115.22054772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2919753E+03 (-0.2903082E+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 = 6850.34425959
-Hartree energ DENC = -9409.88018669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.28918184
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.02056530
eigenvalues EBANDS = -1405.53905240
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.75837616 eV
energy without entropy = -176.73781086 energy(sigma->0) = -176.75152106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3601515E+02 (-0.3581037E+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 = 6850.34425959
-Hartree energ DENC = -9409.88018669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.28918184
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05611539
eigenvalues EBANDS = -1441.51865726
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.77353111 eV
energy without entropy = -212.71741572 energy(sigma->0) = -212.75482598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.9240707E+00 (-0.9221981E+00)
number of electron 87.0000028 magnetization
augmentation part 4.3083135 magnetization
Broyden mixing:
rms(total) = 0.26440E+01 rms(broyden)= 0.26414E+01
rms(prec ) = 0.28718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9409.88018669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.28918184
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641867
eigenvalues EBANDS = -1442.44242471
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.69760184 eV
energy without entropy = -213.64118317 energy(sigma->0) = -213.67879562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1838794E+02 (-0.4539023E+01)
number of electron 87.0000024 magnetization
augmentation part 3.6838346 magnetization
Broyden mixing:
rms(total) = 0.13083E+01 rms(broyden)= 0.13080E+01
rms(prec ) = 0.13853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
1.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9596.49910656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.79808437
PAW double counting = 4220.87787512 -4200.37543636
entropy T*S EENTRO = -0.05641844
eigenvalues EBANDS = -1245.82715930
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.30965976 eV
energy without entropy = -195.25324133 energy(sigma->0) = -195.29085362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2576116E+01 (-0.7330867E+00)
number of electron 87.0000024 magnetization
augmentation part 3.5764639 magnetization
Broyden mixing:
rms(total) = 0.63275E+00 rms(broyden)= 0.63257E+00
rms(prec ) = 0.67154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
1.2009 1.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9686.34316576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.83605716
PAW double counting = 6046.08923871 -6025.98417063
entropy T*S EENTRO = -0.05641854
eigenvalues EBANDS = -1158.04758593
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73354358 eV
energy without entropy = -192.67712504 energy(sigma->0) = -192.71473740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.7193515E+00 (-0.9840814E-01)
number of electron 87.0000023 magnetization
augmentation part 3.5950874 magnetization
Broyden mixing:
rms(total) = 0.22880E+00 rms(broyden)= 0.22875E+00
rms(prec ) = 0.25797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2185 0.9131 1.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9729.53355783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.20753115
PAW double counting = 6972.40207801 -6952.31041572
entropy T*S EENTRO = -0.05641833
eigenvalues EBANDS = -1116.49591077
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.01419210 eV
energy without entropy = -191.95777377 energy(sigma->0) = -191.99538599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2070435E+00 (-0.2370886E-01)
number of electron 87.0000023 magnetization
augmentation part 3.5878320 magnetization
Broyden mixing:
rms(total) = 0.65098E-01 rms(broyden)= 0.65067E-01
rms(prec ) = 0.95771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
2.2786 1.4375 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9759.66852611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.61414837
PAW double counting = 7400.35682646 -7380.29173205
entropy T*S EENTRO = -0.05641825
eigenvalues EBANDS = -1087.53394838
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.80714855 eV
energy without entropy = -191.75073030 energy(sigma->0) = -191.78834247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.4082158E-01 (-0.7091504E-02)
number of electron 87.0000023 magnetization
augmentation part 3.5764322 magnetization
Broyden mixing:
rms(total) = 0.44653E-01 rms(broyden)= 0.44625E-01
rms(prec ) = 0.68641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
2.1685 1.6710 0.8972 1.0385 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9773.87994292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99668104
PAW double counting = 7422.17096978 -7402.09458338
entropy T*S EENTRO = -0.05641819
eigenvalues EBANDS = -1073.67553471
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.76632697 eV
energy without entropy = -191.70990879 energy(sigma->0) = -191.74752091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1351518E-01 (-0.1474625E-02)
number of electron 87.0000023 magnetization
augmentation part 3.5786705 magnetization
Broyden mixing:
rms(total) = 0.26972E-01 rms(broyden)= 0.26961E-01
rms(prec ) = 0.49703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.3508 2.3508 1.1319 1.1319 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9781.65553524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.07745215
PAW double counting = 7392.55337746 -7372.44564014
entropy T*S EENTRO = -0.05641814
eigenvalues EBANDS = -1065.99854928
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.75281180 eV
energy without entropy = -191.69639366 energy(sigma->0) = -191.73400575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1138
total energy-change (2. order) : 0.1366302E-01 (-0.1463278E-02)
number of electron 87.0000023 magnetization
augmentation part 3.5790237 magnetization
Broyden mixing:
rms(total) = 0.15042E-01 rms(broyden)= 0.15034E-01
rms(prec ) = 0.29862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.7908 2.5737 1.2746 0.9965 0.9965 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9795.68837612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.29603388
PAW double counting = 7370.90916718 -7350.78261089
entropy T*S EENTRO = -0.05641809
eigenvalues EBANDS = -1052.18944614
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.73914878 eV
energy without entropy = -191.68273069 energy(sigma->0) = -191.72034275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1511664E-02 (-0.8082571E-03)
number of electron 87.0000023 magnetization
augmentation part 3.5749354 magnetization
Broyden mixing:
rms(total) = 0.10766E-01 rms(broyden)= 0.10760E-01
rms(prec ) = 0.19855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6193
3.6302 2.4590 1.5295 1.5295 0.9391 0.9391 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9804.70168236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43191818
PAW double counting = 7362.01908427 -7341.89259900
entropy T*S EENTRO = -0.05641806
eigenvalues EBANDS = -1043.31044153
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.73763711 eV
energy without entropy = -191.68121905 energy(sigma->0) = -191.71883109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7356515E-02 (-0.4308166E-03)
number of electron 87.0000023 magnetization
augmentation part 3.5739329 magnetization
Broyden mixing:
rms(total) = 0.62321E-02 rms(broyden)= 0.62247E-02
rms(prec ) = 0.10952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
4.7170 2.5019 2.3007 1.2106 1.2106 1.0145 1.0145 0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9811.92635926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47874959
PAW double counting = 7356.20701522 -7336.07363341
entropy T*S EENTRO = -0.05641810
eigenvalues EBANDS = -1036.14684908
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.74499363 eV
energy without entropy = -191.68857553 energy(sigma->0) = -191.72618760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1138
total energy-change (2. order) :-0.8744596E-02 (-0.1464089E-03)
number of electron 87.0000023 magnetization
augmentation part 3.5739784 magnetization
Broyden mixing:
rms(total) = 0.37800E-02 rms(broyden)= 0.37782E-02
rms(prec ) = 0.64073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7767
5.4282 2.4676 2.4676 1.1958 1.1958 1.2290 0.9660 0.9660 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9815.35861545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48801108
PAW double counting = 7357.03598140 -7336.90009240
entropy T*S EENTRO = -0.05641809
eigenvalues EBANDS = -1032.73510616
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.75373823 eV
energy without entropy = -191.69732014 energy(sigma->0) = -191.73493220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) :-0.5982441E-02 (-0.4345104E-04)
number of electron 87.0000023 magnetization
augmentation part 3.5742676 magnetization
Broyden mixing:
rms(total) = 0.25253E-02 rms(broyden)= 0.25246E-02
rms(prec ) = 0.44451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9162
6.3922 3.0447 2.3159 1.7949 1.3335 1.3335 0.9696 1.0155 1.0155 0.9316
0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9816.19043052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47939904
PAW double counting = 7359.45990766 -7339.32361760
entropy T*S EENTRO = -0.05641807
eigenvalues EBANDS = -1031.90106258
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.75972067 eV
energy without entropy = -191.70330260 energy(sigma->0) = -191.74091465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.6436057E-02 (-0.6073026E-04)
number of electron 87.0000023 magnetization
augmentation part 3.5738529 magnetization
Broyden mixing:
rms(total) = 0.15755E-02 rms(broyden)= 0.15748E-02
rms(prec ) = 0.25274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9321
6.7617 3.4402 2.2322 2.2322 1.2190 1.2190 1.1248 1.1248 0.9286 0.9286
0.9869 0.9869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9816.89316987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46900292
PAW double counting = 7362.04420405 -7341.90875262
entropy T*S EENTRO = -0.05641803
eigenvalues EBANDS = -1031.19352457
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.76615672 eV
energy without entropy = -191.70973869 energy(sigma->0) = -191.74735071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2371293E-02 (-0.1581487E-04)
number of electron 87.0000023 magnetization
augmentation part 3.5738770 magnetization
Broyden mixing:
rms(total) = 0.96353E-03 rms(broyden)= 0.96336E-03
rms(prec ) = 0.15681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.3524 3.9378 2.4150 2.4150 1.5028 1.2715 1.2715 0.9271 0.9271 1.1088
1.1088 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.11219634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46534894
PAW double counting = 7362.40277825 -7342.26732944
entropy T*S EENTRO = -0.05641802
eigenvalues EBANDS = -1030.97321280
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.76852802 eV
energy without entropy = -191.71211000 energy(sigma->0) = -191.74972201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1142
total energy-change (2. order) :-0.1527385E-02 (-0.1241398E-04)
number of electron 87.0000023 magnetization
augmentation part 3.5740316 magnetization
Broyden mixing:
rms(total) = 0.10082E-02 rms(broyden)= 0.10078E-02
rms(prec ) = 0.12591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0531
7.4867 4.7240 2.5493 2.5493 1.5780 1.4414 1.4414 1.0950 1.0950 0.9520
0.9902 0.9902 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.21814149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46204939
PAW double counting = 7361.29956103 -7341.16388004
entropy T*S EENTRO = -0.05641801
eigenvalues EBANDS = -1030.86572769
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77005540 eV
energy without entropy = -191.71363740 energy(sigma->0) = -191.75124940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4975434E-03 (-0.3128167E-05)
number of electron 87.0000023 magnetization
augmentation part 3.5738064 magnetization
Broyden mixing:
rms(total) = 0.32183E-03 rms(broyden)= 0.32119E-03
rms(prec ) = 0.53835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0863
8.1422 5.0755 2.6795 2.6315 1.6634 1.6634 1.1224 1.1224 1.2117 1.2117
0.9260 0.9260 0.9800 0.9694 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.28702774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46293426
PAW double counting = 7361.00802738 -7340.87244717
entropy T*S EENTRO = -0.05641800
eigenvalues EBANDS = -1030.79812307
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77055295 eV
energy without entropy = -191.71413495 energy(sigma->0) = -191.75174695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2449475E-03 (-0.1272489E-05)
number of electron 87.0000023 magnetization
augmentation part 3.5738257 magnetization
Broyden mixing:
rms(total) = 0.32982E-03 rms(broyden)= 0.32966E-03
rms(prec ) = 0.44187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0955
8.1819 5.4993 2.9027 2.3588 2.3588 1.3730 1.3730 1.3907 1.0904 1.0904
1.1456 0.9629 0.9734 0.9734 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.29576204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46200287
PAW double counting = 7360.64868275 -7340.51278765
entropy T*S EENTRO = -0.05641800
eigenvalues EBANDS = -1030.78901722
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77079789 eV
energy without entropy = -191.71437990 energy(sigma->0) = -191.75199189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1433674E-03 (-0.4516999E-06)
number of electron 87.0000023 magnetization
augmentation part 3.5738259 magnetization
Broyden mixing:
rms(total) = 0.21742E-03 rms(broyden)= 0.21738E-03
rms(prec ) = 0.28158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1269
8.4325 5.8897 3.2918 2.5628 2.2752 1.5792 1.5792 1.1321 1.1321 1.3070
0.9255 0.9255 1.1375 1.1375 0.9579 0.9579 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.33698200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46270450
PAW double counting = 7360.87105589 -7340.73532076
entropy T*S EENTRO = -0.05641800
eigenvalues EBANDS = -1030.74848229
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77094126 eV
energy without entropy = -191.71452327 energy(sigma->0) = -191.75213526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.7342894E-04 (-0.3561427E-06)
number of electron 87.0000023 magnetization
augmentation part 3.5738666 magnetization
Broyden mixing:
rms(total) = 0.12478E-03 rms(broyden)= 0.12463E-03
rms(prec ) = 0.16051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1393
8.4809 6.0943 3.5314 2.4318 2.2987 2.2987 1.3825 1.3825 1.1647 1.1647
1.2756 1.2756 0.9256 0.9256 0.9658 0.9658 0.9911 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.34721375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46216556
PAW double counting = 7360.77928820 -7340.64354709
entropy T*S EENTRO = -0.05641799
eigenvalues EBANDS = -1030.73779102
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77101469 eV
energy without entropy = -191.71459670 energy(sigma->0) = -191.75220869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2719291E-04 (-0.1244346E-06)
number of electron 87.0000023 magnetization
augmentation part 3.5738733 magnetization
Broyden mixing:
rms(total) = 0.74023E-04 rms(broyden)= 0.73966E-04
rms(prec ) = 0.95163E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1687
8.7481 6.5666 4.2670 2.6506 2.4453 1.6512 1.6512 1.4048 1.4048 1.1613
1.1613 1.2084 1.2084 0.9248 0.9248 0.9550 0.9550 1.0057 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.35490093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46212840
PAW double counting = 7360.85679382 -7340.72101632
entropy T*S EENTRO = -0.05641799
eigenvalues EBANDS = -1030.73013026
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77104188 eV
energy without entropy = -191.71462389 energy(sigma->0) = -191.75223588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.8404551E-05 (-0.5873237E-07)
number of electron 87.0000023 magnetization
augmentation part 3.5738733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6850.34425959
-Hartree energ DENC = -9817.36386980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46228723
PAW double counting = 7360.84437748 -7340.70864793
entropy T*S EENTRO = -0.05641799
eigenvalues EBANDS = -1030.72128067
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77105029 eV
energy without entropy = -191.71463229 energy(sigma->0) = -191.75224429
--------------------------------------------------------------------------------------------------------
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 -72.7629 2 -42.7771 3 -43.3376 4 -41.6633 5 -41.5852
6 -41.6198 7 -41.5051 8 -41.5482 9 -41.5080 10 -41.5286
11 -41.5181 12 -41.4793 13 -41.1739 14 -41.1746 15 -41.2039
16 -41.6319 17 -41.5889 18 -41.5686 19 -41.2214 20 -41.1681
21 -41.1183 22 -41.6273 23 -41.5721 24 -58.0089 25 -59.3851
26 -59.2759 27 -59.1420 28 -58.9595 29 -57.8185 30 -57.4736
31 -93.4110 32 -93.2234 33 -80.0409 34 -79.8512 35 -79.7738
36 -79.5570
E-fermi : -3.9961 XC(G=0): -0.9278 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8565 2.00000
2 -24.6737 2.00000
3 -24.4154 2.00000
4 -24.1722 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8046 2.00000
8 -16.5985 2.00000
9 -16.3629 2.00000
10 -16.2976 2.00000
11 -15.9179 2.00000
12 -15.6314 2.00000
13 -12.6110 2.00000
14 -12.4603 2.00000
15 -11.7384 2.00000
16 -11.4088 2.00000
17 -10.9971 2.00000
18 -10.7351 2.00000
19 -10.6428 2.00000
20 -10.5385 2.00000
21 -10.4519 2.00000
22 -10.3204 2.00000
23 -10.2013 2.00000
24 -10.0871 2.00000
25 -9.9737 2.00000
26 -9.8917 2.00000
27 -9.4854 2.00000
28 -9.4206 2.00000
29 -9.2831 2.00000
30 -9.0432 2.00000
31 -8.8604 2.00000
32 -8.5903 2.00000
33 -8.1228 2.00000
34 -7.7813 2.00000
35 -6.9652 2.00000
36 -6.9296 2.00000
37 -6.8182 2.00000
38 -6.3583 2.00000
39 -6.2463 2.00000
40 -6.0546 2.00000
41 -6.0174 2.00000
42 -5.9727 2.00000
43 -5.8571 2.00000
44 -3.9967 1.00531
45 -0.5677 -0.00000
46 -0.1366 -0.00000
47 -0.0679 -0.00000
48 0.1411 -0.00000
49 0.1973 -0.00000
50 0.3649 -0.00000
51 0.4553 -0.00000
52 0.5092 -0.00000
53 0.6579 -0.00000
54 0.7418 -0.00000
55 0.7830 -0.00000
56 0.9089 -0.00000
57 0.9441 -0.00000
58 0.9608 -0.00000
59 0.9842 -0.00000
60 1.0131 -0.00000
61 1.0373 -0.00000
62 1.0747 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8564 2.00000
2 -24.6737 2.00000
3 -24.4153 2.00000
4 -24.1721 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8046 2.00000
8 -16.5985 2.00000
9 -16.3628 2.00000
10 -16.2976 2.00000
11 -15.9179 2.00000
12 -15.6314 2.00000
13 -12.6109 2.00000
14 -12.4602 2.00000
15 -11.7383 2.00000
16 -11.4087 2.00000
17 -10.9971 2.00000
18 -10.7350 2.00000
19 -10.6428 2.00000
20 -10.5384 2.00000
21 -10.4518 2.00000
22 -10.3203 2.00000
23 -10.2012 2.00000
24 -10.0871 2.00000
25 -9.9736 2.00000
26 -9.8916 2.00000
27 -9.4853 2.00000
28 -9.4205 2.00000
29 -9.2831 2.00000
30 -9.0431 2.00000
31 -8.8604 2.00000
32 -8.5902 2.00000
33 -8.1227 2.00000
34 -7.7812 2.00000
35 -6.9651 2.00000
36 -6.9295 2.00000
37 -6.8181 2.00000
38 -6.3582 2.00000
39 -6.2461 2.00000
40 -6.0544 2.00000
41 -6.0173 2.00000
42 -5.9725 2.00000
43 -5.8570 2.00000
44 -3.9967 1.00499
45 -0.5645 -0.00000
46 -0.1548 -0.00000
47 -0.0704 -0.00000
48 0.1345 -0.00000
49 0.2034 -0.00000
50 0.4457 -0.00000
51 0.4993 -0.00000
52 0.5024 -0.00000
53 0.6145 -0.00000
54 0.6974 -0.00000
55 0.7525 -0.00000
56 0.7967 -0.00000
57 0.8985 -0.00000
58 0.9354 -0.00000
59 1.0207 -0.00000
60 1.0453 -0.00000
61 1.1427 -0.00000
62 1.1852 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8564 2.00000
2 -24.6736 2.00000
3 -24.4153 2.00000
4 -24.1721 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8047 2.00000
8 -16.5985 2.00000
9 -16.3628 2.00000
10 -16.2976 2.00000
11 -15.9175 2.00000
12 -15.6316 2.00000
13 -12.6109 2.00000
14 -12.4601 2.00000
15 -11.7382 2.00000
16 -11.4089 2.00000
17 -10.9968 2.00000
18 -10.7348 2.00000
19 -10.6429 2.00000
20 -10.5386 2.00000
21 -10.4519 2.00000
22 -10.3203 2.00000
23 -10.2010 2.00000
24 -10.0867 2.00000
25 -9.9734 2.00000
26 -9.8923 2.00000
27 -9.4849 2.00000
28 -9.4206 2.00000
29 -9.2830 2.00000
30 -9.0428 2.00000
31 -8.8601 2.00000
32 -8.5902 2.00000
33 -8.1231 2.00000
34 -7.7812 2.00000
35 -6.9649 2.00000
36 -6.9296 2.00000
37 -6.8182 2.00000
38 -6.3579 2.00000
39 -6.2451 2.00000
40 -6.0557 2.00000
41 -6.0172 2.00000
42 -5.9722 2.00000
43 -5.8567 2.00000
44 -3.9957 0.99655
45 -0.4843 -0.00000
46 -0.3473 -0.00000
47 -0.0486 -0.00000
48 0.1846 -0.00000
49 0.2751 -0.00000
50 0.4530 -0.00000
51 0.4914 -0.00000
52 0.5210 -0.00000
53 0.5856 -0.00000
54 0.6479 -0.00000
55 0.7385 -0.00000
56 0.8054 -0.00000
57 0.8874 -0.00000
58 0.9341 -0.00000
59 1.0514 -0.00000
60 1.0956 -0.00000
61 1.1112 -0.00000
62 1.1805 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8564 2.00000
2 -24.6736 2.00000
3 -24.4153 2.00000
4 -24.1721 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8046 2.00000
8 -16.5985 2.00000
9 -16.3628 2.00000
10 -16.2975 2.00000
11 -15.9179 2.00000
12 -15.6314 2.00000
13 -12.6109 2.00000
14 -12.4602 2.00000
15 -11.7384 2.00000
16 -11.4087 2.00000
17 -10.9970 2.00000
18 -10.7350 2.00000
19 -10.6428 2.00000
20 -10.5384 2.00000
21 -10.4517 2.00000
22 -10.3204 2.00000
23 -10.2012 2.00000
24 -10.0870 2.00000
25 -9.9736 2.00000
26 -9.8916 2.00000
27 -9.4853 2.00000
28 -9.4205 2.00000
29 -9.2830 2.00000
30 -9.0431 2.00000
31 -8.8603 2.00000
32 -8.5902 2.00000
33 -8.1227 2.00000
34 -7.7811 2.00000
35 -6.9650 2.00000
36 -6.9293 2.00000
37 -6.8180 2.00000
38 -6.3581 2.00000
39 -6.2461 2.00000
40 -6.0544 2.00000
41 -6.0172 2.00000
42 -5.9724 2.00000
43 -5.8569 2.00000
44 -3.9964 1.00316
45 -0.5409 -0.00000
46 -0.1545 -0.00000
47 -0.0570 -0.00000
48 0.0468 -0.00000
49 0.1802 -0.00000
50 0.4524 -0.00000
51 0.4694 -0.00000
52 0.5542 -0.00000
53 0.5722 -0.00000
54 0.6522 -0.00000
55 0.7300 -0.00000
56 0.7697 -0.00000
57 0.9040 -0.00000
58 1.0019 -0.00000
59 1.0405 -0.00000
60 1.0969 -0.00000
61 1.1302 -0.00000
62 1.1727 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8564 2.00000
2 -24.6736 2.00000
3 -24.4153 2.00000
4 -24.1721 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8046 2.00000
8 -16.5985 2.00000
9 -16.3628 2.00000
10 -16.2976 2.00000
11 -15.9174 2.00000
12 -15.6316 2.00000
13 -12.6109 2.00000
14 -12.4601 2.00000
15 -11.7381 2.00000
16 -11.4088 2.00000
17 -10.9968 2.00000
18 -10.7348 2.00000
19 -10.6429 2.00000
20 -10.5386 2.00000
21 -10.4519 2.00000
22 -10.3203 2.00000
23 -10.2009 2.00000
24 -10.0866 2.00000
25 -9.9734 2.00000
26 -9.8923 2.00000
27 -9.4849 2.00000
28 -9.4205 2.00000
29 -9.2830 2.00000
30 -9.0428 2.00000
31 -8.8601 2.00000
32 -8.5903 2.00000
33 -8.1230 2.00000
34 -7.7812 2.00000
35 -6.9648 2.00000
36 -6.9296 2.00000
37 -6.8181 2.00000
38 -6.3579 2.00000
39 -6.2451 2.00000
40 -6.0557 2.00000
41 -6.0172 2.00000
42 -5.9721 2.00000
43 -5.8567 2.00000
44 -3.9956 0.99574
45 -0.4816 -0.00000
46 -0.3445 -0.00000
47 -0.0691 -0.00000
48 0.1812 -0.00000
49 0.2307 -0.00000
50 0.4895 -0.00000
51 0.5388 -0.00000
52 0.6139 -0.00000
53 0.6433 -0.00000
54 0.6626 -0.00000
55 0.7169 -0.00000
56 0.7755 -0.00000
57 0.8346 -0.00000
58 0.8796 -0.00000
59 0.9807 -0.00000
60 1.0371 -0.00000
61 1.0592 -0.00000
62 1.1312 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8564 2.00000
2 -24.6736 2.00000
3 -24.4153 2.00000
4 -24.1721 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8046 2.00000
8 -16.5985 2.00000
9 -16.3628 2.00000
10 -16.2975 2.00000
11 -15.9179 2.00000
12 -15.6314 2.00000
13 -12.6108 2.00000
14 -12.4602 2.00000
15 -11.7383 2.00000
16 -11.4087 2.00000
17 -10.9969 2.00000
18 -10.7349 2.00000
19 -10.6427 2.00000
20 -10.5384 2.00000
21 -10.4517 2.00000
22 -10.3203 2.00000
23 -10.2011 2.00000
24 -10.0870 2.00000
25 -9.9736 2.00000
26 -9.8915 2.00000
27 -9.4853 2.00000
28 -9.4205 2.00000
29 -9.2830 2.00000
30 -9.0431 2.00000
31 -8.8603 2.00000
32 -8.5902 2.00000
33 -8.1227 2.00000
34 -7.7811 2.00000
35 -6.9650 2.00000
36 -6.9293 2.00000
37 -6.8180 2.00000
38 -6.3581 2.00000
39 -6.2460 2.00000
40 -6.0543 2.00000
41 -6.0171 2.00000
42 -5.9724 2.00000
43 -5.8569 2.00000
44 -3.9963 1.00227
45 -0.5382 -0.00000
46 -0.1604 -0.00000
47 -0.0666 -0.00000
48 0.0500 -0.00000
49 0.1801 -0.00000
50 0.3948 -0.00000
51 0.4923 -0.00000
52 0.6026 -0.00000
53 0.6367 -0.00000
54 0.6921 -0.00000
55 0.7202 -0.00000
56 0.7808 -0.00000
57 0.8560 -0.00000
58 0.9875 -0.00000
59 1.0420 -0.00000
60 1.0639 -0.00000
61 1.0778 -0.00000
62 1.1562 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8563 2.00000
2 -24.6736 2.00000
3 -24.4153 2.00000
4 -24.1721 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8046 2.00000
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9 -16.3628 2.00000
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11 -15.9175 2.00000
12 -15.6316 2.00000
13 -12.6110 2.00000
14 -12.4601 2.00000
15 -11.7381 2.00000
16 -11.4089 2.00000
17 -10.9968 2.00000
18 -10.7347 2.00000
19 -10.6428 2.00000
20 -10.5386 2.00000
21 -10.4519 2.00000
22 -10.3203 2.00000
23 -10.2009 2.00000
24 -10.0866 2.00000
25 -9.9734 2.00000
26 -9.8922 2.00000
27 -9.4849 2.00000
28 -9.4205 2.00000
29 -9.2830 2.00000
30 -9.0428 2.00000
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34 -7.7812 2.00000
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36 -6.9294 2.00000
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38 -6.3579 2.00000
39 -6.2450 2.00000
40 -6.0557 2.00000
41 -6.0172 2.00000
42 -5.9721 2.00000
43 -5.8567 2.00000
44 -3.9956 0.99564
45 -0.4564 -0.00000
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57 0.8152 -0.00000
58 0.8770 -0.00000
59 0.9609 -0.00000
60 1.0303 -0.00000
61 1.0781 -0.00000
62 1.2621 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8563 2.00000
2 -24.6735 2.00000
3 -24.4153 2.00000
4 -24.1720 2.00000
5 -20.5665 2.00000
6 -17.2056 2.00000
7 -16.8046 2.00000
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12 -15.6316 2.00000
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16 -11.4088 2.00000
17 -10.9968 2.00000
18 -10.7347 2.00000
19 -10.6429 2.00000
20 -10.5385 2.00000
21 -10.4519 2.00000
22 -10.3202 2.00000
23 -10.2009 2.00000
24 -10.0866 2.00000
25 -9.9733 2.00000
26 -9.8922 2.00000
27 -9.4849 2.00000
28 -9.4205 2.00000
29 -9.2829 2.00000
30 -9.0427 2.00000
31 -8.8601 2.00000
32 -8.5902 2.00000
33 -8.1230 2.00000
34 -7.7811 2.00000
35 -6.9649 2.00000
36 -6.9295 2.00000
37 -6.8180 2.00000
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39 -6.2450 2.00000
40 -6.0557 2.00000
41 -6.0171 2.00000
42 -5.9721 2.00000
43 -5.8566 2.00000
44 -3.9956 0.99634
45 -0.4540 -0.00000
46 -0.3293 -0.00000
47 -0.0615 -0.00000
48 0.0481 -0.00000
49 0.2636 -0.00000
50 0.3296 -0.00000
51 0.4743 -0.00000
52 0.6202 -0.00000
53 0.6593 -0.00000
54 0.7561 -0.00000
55 0.7986 -0.00000
56 0.8025 -0.00000
57 0.8587 -0.00000
58 0.9596 -0.00000
59 0.9821 -0.00000
60 1.0248 -0.00000
61 1.1677 -0.00000
62 1.1824 -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
13.834 16.611 -0.003 0.001 -0.002 -0.010 0.006 -0.006
16.611 19.945 -0.003 0.002 -0.002 -0.012 0.007 -0.007
-0.003 -0.003 -7.166 -0.026 0.004 -9.902 -0.040 0.006
0.001 0.002 -0.026 -7.166 0.008 -0.040 -9.902 0.013
-0.002 -0.002 0.004 0.008 -7.193 0.006 0.013 -9.944
-0.010 -0.012 -9.902 -0.040 0.006 -13.027 -0.062 0.009
0.006 0.007 -0.040 -9.902 0.013 -0.062 -13.026 0.021
-0.006 -0.007 0.006 0.013 -9.944 0.009 0.021 -13.091
total augmentation occupancy for first ion, spin component: 1
7.525 -3.454 0.606 -0.316 0.354 -0.175 0.088 -0.096
-3.454 1.691 -0.523 0.282 -0.307 0.111 -0.059 0.058
0.606 -0.523 2.232 0.280 0.051 -0.347 -0.144 -0.004
-0.316 0.282 0.280 2.079 -0.135 -0.145 -0.305 0.055
0.354 -0.307 0.051 -0.135 2.413 -0.005 0.056 -0.458
-0.175 0.111 -0.347 -0.145 -0.005 0.064 0.034 -0.001
0.088 -0.059 -0.144 -0.305 0.056 0.034 0.055 -0.013
-0.096 0.058 -0.004 0.055 -0.458 -0.001 -0.013 0.092
------------------------ 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 -772.58127 5662.09734 1960.82551 140.15957 125.05713 -224.81539
Hartree 328.83028 6457.13938 3031.40220 172.11435 62.19835 -153.32016
E(xc) -341.37515 -340.96142 -341.48238 -0.09276 0.19370 -0.23402
Local -456.48333-13007.25241 -5889.27762 -318.67061 -174.58188 361.03825
n-local -132.30070 -133.50820 -134.02110 -3.12284 2.38438 -0.65626
augment 18.29034 17.62033 18.25866 0.79041 -0.54412 0.85703
Kinetic 1343.41724 1333.48174 1341.92835 8.60630 -15.48737 16.57999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8541211 -5.0347668 -6.0179181 -0.2155719 -0.7798187 -0.5505664
in kB -2.0842978 -1.7925754 -2.1426160 -0.0767521 -0.2776462 -0.1960233
external PRESSURE = -2.0064964 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
-----------------------------------------------------------------------------------------------
-.235E+03 0.807E+02 -.103E+03 0.226E+03 -.945E+02 0.111E+03 0.819E+01 0.142E+02 -.799E+01 0.160E-03 -.366E-04 0.842E-04
-.464E+02 -.364E+02 -.590E+02 0.463E+02 0.420E+02 0.625E+02 -.444E-01 -.593E+01 -.359E+01 0.325E-04 -.115E-03 -.360E-04
-.108E+03 0.179E+02 0.257E+02 0.114E+03 -.188E+02 -.292E+02 -.639E+01 0.736E+00 0.334E+01 -.505E-04 0.192E-04 0.549E-04
0.939E+01 -.773E+02 -.394E+02 -.101E+02 0.827E+02 0.393E+02 0.689E+00 -.546E+01 0.649E-02 -.277E-04 0.295E-04 0.604E-04
0.605E+02 0.659E+01 -.558E+02 -.653E+02 -.898E+01 0.568E+02 0.489E+01 0.242E+01 -.994E+00 -.377E-04 0.965E-05 0.536E-04
-.421E+02 -.652E+00 -.822E+02 0.455E+02 -.592E+00 0.863E+02 -.343E+01 0.125E+01 -.426E+01 -.306E-05 0.348E-05 0.713E-04
-.392E+02 -.550E+02 0.527E+02 0.418E+02 0.577E+02 -.567E+02 -.269E+01 -.275E+01 0.409E+01 -.257E-04 -.246E-04 -.477E-04
0.551E+02 -.554E+02 0.597E+01 -.602E+02 0.573E+02 -.580E+01 0.514E+01 -.185E+01 -.172E+00 -.121E-04 -.251E-04 -.198E-04
-.417E+02 -.479E+02 -.496E+02 0.441E+02 0.491E+02 0.543E+02 -.251E+01 -.116E+01 -.474E+01 -.208E-04 -.325E-04 0.165E-04
0.839E+02 -.301E+02 0.681E+01 -.876E+02 0.341E+02 -.948E+01 0.349E+01 -.373E+01 0.242E+01 -.415E-04 0.306E-04 -.116E-04
0.612E+02 0.693E+02 -.569E+01 -.631E+02 -.749E+02 0.417E+01 0.185E+01 0.522E+01 0.138E+01 -.174E-04 0.687E-05 0.660E-05
0.414E+02 0.482E+01 -.844E+02 -.420E+02 -.426E+01 0.902E+02 0.614E+00 -.533E+00 -.564E+01 -.288E-05 0.137E-04 0.403E-04
-.419E+02 0.249E+02 -.654E+02 0.437E+02 -.235E+02 0.703E+02 -.188E+01 -.150E+01 -.499E+01 0.134E-04 0.385E-04 0.339E-04
0.234E+02 0.756E+02 -.874E+01 -.262E+02 -.798E+02 0.923E+01 0.301E+01 0.446E+01 -.450E+00 0.831E-05 0.110E-04 0.524E-05
-.671E+02 0.411E+02 0.365E+02 0.711E+02 -.422E+02 -.395E+02 -.422E+01 0.129E+01 0.312E+01 0.397E-05 0.329E-04 -.192E-04
0.520E+02 -.661E+02 -.237E+02 -.532E+02 0.707E+02 0.260E+02 0.129E+01 -.461E+01 -.233E+01 0.164E-04 -.823E-04 -.194E-04
0.591E+02 -.193E+02 0.630E+02 -.612E+02 0.194E+02 -.679E+02 0.218E+01 -.112E+00 0.491E+01 0.246E-04 -.117E-04 0.465E-04
0.680E+02 0.140E+02 -.268E+02 -.705E+02 -.179E+02 0.295E+02 0.247E+01 0.389E+01 -.277E+01 0.195E-04 0.479E-04 -.298E-04
0.614E+02 -.391E+02 0.355E+02 -.641E+02 0.440E+02 -.355E+02 0.274E+01 -.477E+01 0.341E-01 0.170E-04 -.256E-04 -.680E-05
-.322E+01 0.148E+02 0.879E+02 0.556E+01 -.155E+02 -.928E+02 -.231E+01 0.752E+00 0.488E+01 -.835E-05 0.141E-04 0.187E-04
0.714E+02 0.498E+02 0.268E+02 -.750E+02 -.538E+02 -.263E+02 0.348E+01 0.404E+01 -.604E+00 0.217E-04 0.572E-04 -.219E-04
0.698E+01 0.147E+01 0.871E+02 -.945E+01 -.237E+01 -.921E+02 0.243E+01 0.929E+00 0.498E+01 0.192E-04 0.302E-05 0.191E-04
-.857E+02 0.437E+01 0.364E+02 0.912E+02 -.491E+01 -.368E+02 -.549E+01 0.611E+00 0.385E+00 -.374E-05 -.112E-04 -.286E-05
-.819E+02 0.507E+01 0.143E+03 0.803E+02 -.421E+01 -.141E+03 0.177E+01 -.870E+00 -.235E+01 0.101E-04 -.318E-04 0.615E-05
0.238E+02 -.982E+02 -.240E+03 -.264E+02 0.100E+03 0.246E+03 0.258E+01 -.187E+01 -.565E+01 -.247E-03 0.202E-03 0.546E-03
-.401E+02 -.221E+03 0.221E+02 0.401E+02 0.228E+03 -.210E+02 -.431E-01 -.621E+01 -.102E+01 -.807E-04 -.219E-03 -.975E-04
0.247E+03 0.601E+02 -.120E+03 -.253E+03 -.611E+02 0.121E+03 0.607E+01 0.955E+00 -.159E+01 -.732E-04 0.581E-04 0.458E-04
-.113E+03 0.206E+03 -.361E+02 0.116E+03 -.211E+03 0.390E+02 -.334E+01 0.423E+01 -.272E+01 0.104E-03 0.124E-04 0.598E-04
0.173E+03 -.840E+02 0.255E+02 -.170E+03 0.834E+02 -.256E+02 -.294E+01 0.624E+00 0.117E+00 0.332E-04 -.246E-04 -.404E-05
0.125E+03 0.249E+02 0.159E+03 -.123E+03 -.249E+02 -.157E+03 -.218E+01 -.147E+00 -.204E+01 0.245E-05 0.844E-04 -.488E-04
-.126E+02 0.172E+02 0.711E+02 0.915E+01 -.202E+02 -.713E+02 0.352E+01 0.271E+01 -.510E-01 0.146E-03 0.162E-03 -.109E-04
0.288E+02 -.288E+02 0.612E+02 -.309E+02 0.282E+02 -.627E+02 0.211E+01 0.939E+00 0.170E+01 -.134E-03 0.931E-06 -.327E-03
-.204E+03 -.350E+02 -.130E+03 0.232E+03 0.194E+02 0.126E+03 -.278E+02 0.155E+02 0.414E+01 -.769E-04 0.143E-04 0.789E-04
-.146E+03 -.862E+02 0.205E+03 0.163E+03 0.714E+02 -.229E+03 -.169E+02 0.149E+02 0.238E+02 -.509E-04 -.141E-03 -.949E-04
0.485E+02 0.408E+02 -.208E+03 -.244E+02 -.303E+02 0.226E+03 -.238E+02 -.104E+02 -.185E+02 0.876E-04 0.734E-04 0.937E-04
0.354E+02 0.193E+03 0.172E+03 -.551E+02 -.194E+03 -.199E+03 0.200E+02 0.897E+00 0.265E+02 0.175E-03 0.689E-04 -.563E-04
-----------------------------------------------------------------------------------------------
0.274E+02 -.287E+02 -.134E+02 0.924E-13 0.284E-13 0.284E-13 -.274E+02 0.287E+02 0.134E+02 -.186E-04 0.213E-03 0.487E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.86275 5.96742 8.10561 -0.365096 0.419918 0.163517
6.87983 6.86138 8.63162 -0.073519 -0.388319 -0.127931
7.75322 5.87493 7.62287 0.016037 -0.170496 -0.229213
5.56552 10.60270 9.98276 0.011716 -0.073227 -0.024924
4.72736 9.02585 10.18923 0.069453 0.031303 -0.013900
6.38234 9.25874 10.83321 -0.050362 0.004244 -0.106459
6.87020 12.37277 5.94690 -0.050795 -0.027163 0.067459
5.29855 12.19666 6.79153 0.102446 -0.015402 0.007237
6.84309 12.06173 7.71146 -0.055989 -0.019343 -0.082517
2.40450 6.45354 8.53636 -0.162487 0.278417 -0.245400
2.72235 4.72713 8.74009 -0.088481 -0.370563 -0.146275
2.95333 5.83208 10.09444 0.004721 0.034078 0.235349
6.66095 3.31827 8.39176 -0.023559 -0.116474 -0.125169
5.66474 2.10368 7.48774 0.165907 0.284441 0.038675
7.15458 2.76563 6.74750 -0.192730 0.165812 0.093145
3.55734 10.43267 7.83528 0.072978 -0.051564 -0.028358
3.36944 9.49474 6.34086 0.000377 0.004425 0.003168
3.30852 8.67600 7.91931 0.035231 0.020453 -0.020887
3.48433 6.86810 5.87481 -0.003593 0.157961 0.097445
4.49302 5.77606 4.89369 0.037015 -0.026110 0.013071
3.29987 5.09357 6.00963 -0.073438 0.019442 -0.019316
5.72748 7.54776 5.29826 -0.029635 0.020250 -0.040447
7.28786 7.60247 6.19351 0.001582 0.072835 -0.022050
6.20208 7.72327 6.26536 0.147560 -0.008855 -0.041541
5.70501 9.50536 9.99803 -0.001116 -0.008733 0.017986
6.34377 11.83129 6.75027 -0.036233 0.009172 0.043460
3.06962 5.72653 9.01104 -0.043678 -0.031748 0.064466
6.28599 3.02256 7.39240 -0.006570 -0.150867 0.124099
3.80964 9.47470 7.34967 -0.026974 -0.021167 -0.007010
4.02133 5.91582 5.87497 0.055430 -0.105035 0.127632
5.28826 5.64147 7.30097 0.039110 -0.299112 -0.233570
5.66214 9.18212 7.24524 -0.044717 0.269583 0.151614
6.29117 9.02502 8.78870 -0.001434 -0.063743 -0.010671
6.40462 10.43989 6.45710 -0.000319 0.105436 -0.006586
4.42201 5.92910 8.69067 0.320725 0.098915 0.127471
5.49311 4.04886 6.80477 0.250439 -0.048766 0.156430
-----------------------------------------------------------------------------------
total drift: 0.010349 0.007528 0.003038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -191.7710502871 eV
energy without entropy= -191.7146322936 energy(sigma->0) = -191.75224429
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %