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 0.342 0.398 0.532- 3 1.01 2 1.04 31 1.76
2 0.342 0.457 0.567- 1 1.04
3 0.386 0.392 0.500- 1 1.01
4 0.279 0.706 0.670- 25 1.11
5 0.234 0.602 0.677- 25 1.11
6 0.316 0.612 0.723- 25 1.11
7 0.341 0.833 0.399- 26 1.10
8 0.261 0.818 0.452- 26 1.11
9 0.337 0.815 0.517- 26 1.11
10 0.121 0.431 0.574- 27 1.09
11 0.135 0.316 0.592- 27 1.09
12 0.151 0.393 0.678- 27 1.09
13 0.336 0.213 0.557- 28 1.12
14 0.275 0.134 0.513- 28 1.12
15 0.347 0.165 0.447- 28 1.12
16 0.177 0.694 0.522- 29 1.10
17 0.170 0.634 0.421- 29 1.10
18 0.167 0.577 0.525- 29 1.10
19 0.181 0.456 0.388- 30 1.09
20 0.234 0.384 0.325- 30 1.10
21 0.171 0.338 0.393- 30 1.10
22 0.290 0.506 0.352- 24 1.09
23 0.370 0.516 0.408- 24 1.09
24 0.316 0.528 0.412- 22 1.09 23 1.09 32 1.82
25 0.284 0.632 0.667- 6 1.11 5 1.11 4 1.11 33 1.43
26 0.314 0.797 0.452- 7 1.10 9 1.11 8 1.11 34 1.42
27 0.154 0.383 0.606- 11 1.09 10 1.09 12 1.09 35 1.41
28 0.309 0.191 0.496- 13 1.12 15 1.12 14 1.12 36 1.42
29 0.191 0.632 0.488- 17 1.10 18 1.10 16 1.10 32 1.88
30 0.208 0.393 0.389- 19 1.09 20 1.10 21 1.10 31 1.90
31 0.263 0.367 0.489- 35 1.65 36 1.68 1 1.76 30 1.90
32 0.285 0.617 0.482- 34 1.66 33 1.68 24 1.82 29 1.88
33 0.314 0.603 0.586- 25 1.43 32 1.68
34 0.321 0.705 0.435- 26 1.42 32 1.66
35 0.221 0.392 0.580- 27 1.41 31 1.65
36 0.270 0.260 0.459- 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)
0.341944980 0.397701850 0.532266260
0.342068280 0.457316360 0.567084640
0.386341070 0.392224310 0.500354440
0.278690970 0.705994520 0.669714290
0.233972120 0.602183700 0.676694800
0.316087900 0.611898600 0.723451350
0.340762320 0.833477490 0.398619780
0.261050160 0.817838430 0.451596730
0.337053500 0.815129430 0.516771960
0.120894790 0.431134680 0.574426160
0.134588420 0.316330290 0.591513420
0.150709400 0.392782620 0.677751890
0.336154950 0.213375320 0.557394720
0.275318770 0.133523130 0.513297450
0.346541760 0.165465220 0.446953390
0.176500530 0.694332680 0.522261330
0.169532210 0.633801030 0.421070740
0.167400940 0.576763340 0.524943500
0.180827530 0.455649120 0.387813950
0.233923360 0.384414640 0.325017620
0.171332210 0.337869790 0.392810880
0.289854910 0.506424260 0.351794450
0.370203070 0.516266150 0.408155230
0.316351030 0.528400430 0.411556180
0.283947110 0.632499830 0.667160960
0.314258710 0.797117360 0.451902150
0.153728230 0.382569290 0.605930730
0.309258800 0.190512470 0.496359680
0.191369950 0.632008080 0.488401610
0.208192740 0.392550110 0.389197410
0.263472010 0.367094010 0.489216430
0.284810050 0.617314960 0.482251340
0.314300390 0.603271740 0.586130950
0.321259790 0.704573150 0.434809740
0.220893290 0.392348570 0.580165990
0.269899530 0.259833390 0.458998580
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)
0.34194498 0.39770185 0.53226626
0.34206828 0.45731636 0.56708464
0.38634107 0.39222431 0.50035444
0.27869097 0.70599452 0.66971429
0.23397212 0.60218370 0.67669480
0.31608790 0.61189860 0.72345135
0.34076232 0.83347749 0.39861978
0.26105016 0.81783843 0.45159673
0.33705350 0.81512943 0.51677196
0.12089479 0.43113468 0.57442616
0.13458842 0.31633029 0.59151342
0.15070940 0.39278262 0.67775189
0.33615495 0.21337532 0.55739472
0.27531877 0.13352313 0.51329745
0.34654176 0.16546522 0.44695339
0.17650053 0.69433268 0.52226133
0.16953221 0.63380103 0.42107074
0.16740094 0.57676334 0.52494350
0.18082753 0.45564912 0.38781395
0.23392336 0.38441464 0.32501762
0.17133221 0.33786979 0.39281088
0.28985491 0.50642426 0.35179445
0.37020307 0.51626615 0.40815523
0.31635103 0.52840043 0.41155618
0.28394711 0.63249983 0.66716096
0.31425871 0.79711736 0.45190215
0.15372823 0.38256929 0.60593073
0.30925880 0.19051247 0.49635968
0.19136995 0.63200808 0.48840161
0.20819274 0.39255011 0.38919741
0.26347201 0.36709401 0.48921643
0.28481005 0.61731496 0.48225134
0.31430039 0.60327174 0.58613095
0.32125979 0.70457315 0.43480974
0.22089329 0.39234857 0.58016599
0.26989953 0.25983339 0.45899858
position of ions in cartesian coordinates (Angst):
6.83889960 5.96552775 7.98399390
6.84136560 6.85974540 8.50626960
7.72682140 5.88336465 7.50531660
5.57381940 10.58991780 10.04571435
4.67944240 9.03275550 10.15042200
6.32175800 9.17847900 10.85177025
6.81524640 12.50216235 5.97929670
5.22100320 12.26757645 6.77395095
6.74107000 12.22694145 7.75157940
2.41789580 6.46702020 8.61639240
2.69176840 4.74495435 8.87270130
3.01418800 5.89173930 10.16627835
6.72309900 3.20062980 8.36092080
5.50637540 2.00284695 7.69946175
6.93083520 2.48197830 6.70430085
3.53001060 10.41499020 7.83391995
3.39064420 9.50701545 6.31606110
3.34801880 8.65145010 7.87415250
3.61655060 6.83473680 5.81720925
4.67846720 5.76621960 4.87526430
3.42664420 5.06804685 5.89216320
5.79709820 7.59636390 5.27691675
7.40406140 7.74399225 6.12232845
6.32702060 7.92600645 6.17334270
5.67894220 9.48749745 10.00741440
6.28517420 11.95676040 6.77853225
3.07456460 5.73853935 9.08896095
6.18517600 2.85768705 7.44539520
3.82739900 9.48012120 7.32602415
4.16385480 5.88825165 5.83796115
5.26944020 5.50641015 7.33824645
5.69620100 9.25972440 7.23377010
6.28600780 9.04907610 8.79196425
6.42519580 10.56859725 6.52214610
4.41786580 5.88522855 8.70248985
5.39799060 3.89750085 6.88497870
--------------------------------------------------------------------------------------------------------
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 1289464. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4076. 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 2549
Maximum index for augmentation-charges 4528 (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) : 0.6957462E+03 (-0.2072258E+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 = 6738.75612318
-Hartree energ DENC = -9297.60274437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.09005720
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.00415119
eigenvalues EBANDS = -533.54934843
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 695.74622556 eV
energy without entropy = 695.74207437 energy(sigma->0) = 695.74484183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5815685E+03 (-0.5447584E+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 = 6738.75612318
-Hartree energ DENC = -9297.60274437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.09005720
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.01167720
eigenvalues EBANDS = -1115.10201616
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.17772943 eV
energy without entropy = 114.18940664 energy(sigma->0) = 114.18162184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2919080E+03 (-0.2903091E+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 = 6738.75612318
-Hartree energ DENC = -9297.60274437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.09005720
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.02315382
eigenvalues EBANDS = -1406.99854296
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.73027399 eV
energy without entropy = -177.70712017 energy(sigma->0) = -177.72255605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3546459E+02 (-0.3527881E+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 = 6738.75612318
-Hartree energ DENC = -9297.60274437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.09005720
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05623488
eigenvalues EBANDS = -1442.43004739
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.19485947 eV
energy without entropy = -213.13862459 energy(sigma->0) = -213.17611451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.9065214E+00 (-0.9049288E+00)
number of electron 87.0000082 magnetization
augmentation part 4.3251371 magnetization
Broyden mixing:
rms(total) = 0.26655E+01 rms(broyden)= 0.26629E+01
rms(prec ) = 0.28943E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9297.60274437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.09005720
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641875
eigenvalues EBANDS = -1443.33638490
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.10138085 eV
energy without entropy = -214.04496210 energy(sigma->0) = -214.08257460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1865660E+02 (-0.4640898E+01)
number of electron 87.0000070 magnetization
augmentation part 3.6921886 magnetization
Broyden mixing:
rms(total) = 0.13132E+01 rms(broyden)= 0.13129E+01
rms(prec ) = 0.13891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
1.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9485.76518224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.71802821
PAW double counting = 4247.63131288 -4227.16505448
entropy T*S EENTRO = -0.05641848
eigenvalues EBANDS = -1244.99183410
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.44478322 eV
energy without entropy = -195.38836474 energy(sigma->0) = -195.42597706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.2591390E+01 (-0.6990514E+00)
number of electron 87.0000069 magnetization
augmentation part 3.5842607 magnetization
Broyden mixing:
rms(total) = 0.63270E+00 rms(broyden)= 0.63255E+00
rms(prec ) = 0.67054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
1.2223 1.6932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9574.87014259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.76322841
PAW double counting = 6098.65903809 -6078.59466777
entropy T*S EENTRO = -0.05641849
eigenvalues EBANDS = -1157.93879603
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.85339339 eV
energy without entropy = -192.79697490 energy(sigma->0) = -192.83458723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.7363897E+00 (-0.9783288E-01)
number of electron 87.0000069 magnetization
augmentation part 3.6083606 magnetization
Broyden mixing:
rms(total) = 0.20349E+00 rms(broyden)= 0.20346E+00
rms(prec ) = 0.23192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.2636 1.0152 1.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9620.14887185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.26364783
PAW double counting = 7102.16622274 -7082.12324592
entropy T*S EENTRO = -0.05641795
eigenvalues EBANDS = -1114.40270354
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11700371 eV
energy without entropy = -192.06058576 energy(sigma->0) = -192.09819773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1838422E+00 (-0.1837029E-01)
number of electron 87.0000069 magnetization
augmentation part 3.5934169 magnetization
Broyden mixing:
rms(total) = 0.60953E-01 rms(broyden)= 0.60924E-01
rms(prec ) = 0.90677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2531 1.5612 1.0300 1.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9650.50697841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.67274032
PAW double counting = 7510.19299820 -7490.18843802
entropy T*S EENTRO = -0.05641783
eigenvalues EBANDS = -1085.23143077
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.93316152 eV
energy without entropy = -191.87674369 energy(sigma->0) = -191.91435558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.3581257E-01 (-0.5320342E-02)
number of electron 87.0000069 magnetization
augmentation part 3.5856040 magnetization
Broyden mixing:
rms(total) = 0.39685E-01 rms(broyden)= 0.39666E-01
rms(prec ) = 0.63603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
2.1511 1.7420 0.9706 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9663.40579624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96606797
PAW double counting = 7510.27173608 -7490.23842596
entropy T*S EENTRO = -0.05641773
eigenvalues EBANDS = -1072.61887807
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.89734895 eV
energy without entropy = -191.84093122 energy(sigma->0) = -191.87854304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1393959E-01 (-0.1436203E-02)
number of electron 87.0000069 magnetization
augmentation part 3.5883809 magnetization
Broyden mixing:
rms(total) = 0.22945E-01 rms(broyden)= 0.22939E-01
rms(prec ) = 0.44577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
2.4673 2.4673 1.1610 1.1610 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9672.45090734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08251094
PAW double counting = 7486.14689275 -7466.08692080
entropy T*S EENTRO = -0.05641765
eigenvalues EBANDS = -1063.70293226
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.88340937 eV
energy without entropy = -191.82699172 energy(sigma->0) = -191.86460348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1095647E-01 (-0.1292546E-02)
number of electron 87.0000069 magnetization
augmentation part 3.5877860 magnetization
Broyden mixing:
rms(total) = 0.14646E-01 rms(broyden)= 0.14641E-01
rms(prec ) = 0.27377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.9614 2.4974 1.2727 0.9948 0.9948 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9686.16771776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.29445176
PAW double counting = 7466.56478579 -7446.48880513
entropy T*S EENTRO = -0.05641755
eigenvalues EBANDS = -1050.20311499
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.87245289 eV
energy without entropy = -191.81603534 energy(sigma->0) = -191.85364704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7498006E-03 (-0.8017788E-03)
number of electron 87.0000069 magnetization
augmentation part 3.5831186 magnetization
Broyden mixing:
rms(total) = 0.99858E-02 rms(broyden)= 0.99757E-02
rms(prec ) = 0.18149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
3.7095 2.4469 1.5570 1.5570 0.9632 0.9632 0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9694.07252589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41016433
PAW double counting = 7461.52164905 -7441.44849064
entropy T*S EENTRO = -0.05641752
eigenvalues EBANDS = -1042.41194700
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.87320269 eV
energy without entropy = -191.81678517 energy(sigma->0) = -191.85439685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.7849516E-02 (-0.2887353E-03)
number of electron 87.0000069 magnetization
augmentation part 3.5834782 magnetization
Broyden mixing:
rms(total) = 0.56837E-02 rms(broyden)= 0.56802E-02
rms(prec ) = 0.10206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
4.7288 2.5108 2.2249 1.2404 1.2404 0.9810 0.9810 1.0250 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9700.06477799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43264140
PAW double counting = 7456.04196386 -7435.95963397
entropy T*S EENTRO = -0.05641755
eigenvalues EBANDS = -1036.45919295
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.88105221 eV
energy without entropy = -191.82463466 energy(sigma->0) = -191.86224636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1178
total energy-change (2. order) :-0.7595013E-02 (-0.1264234E-03)
number of electron 87.0000069 magnetization
augmentation part 3.5834371 magnetization
Broyden mixing:
rms(total) = 0.35985E-02 rms(broyden)= 0.35970E-02
rms(prec ) = 0.62746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
5.7214 2.5603 2.3939 1.3544 1.1914 1.1914 0.9487 0.9487 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9703.16865426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44373054
PAW double counting = 7456.12598373 -7436.04270457
entropy T*S EENTRO = -0.05641753
eigenvalues EBANDS = -1033.37495011
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.88864722 eV
energy without entropy = -191.83222969 energy(sigma->0) = -191.86984138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.6921161E-02 (-0.4953462E-04)
number of electron 87.0000069 magnetization
augmentation part 3.5834488 magnetization
Broyden mixing:
rms(total) = 0.21817E-02 rms(broyden)= 0.21813E-02
rms(prec ) = 0.40140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
6.3235 3.1768 2.3874 1.7224 1.2857 1.2857 0.9946 0.9946 0.9547 1.0056
1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9704.04392554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43283097
PAW double counting = 7458.45864348 -7438.37484625
entropy T*S EENTRO = -0.05641750
eigenvalues EBANDS = -1032.49621854
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.89556838 eV
energy without entropy = -191.83915089 energy(sigma->0) = -191.87676255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.5646829E-02 (-0.5573306E-04)
number of electron 87.0000069 magnetization
augmentation part 3.5829393 magnetization
Broyden mixing:
rms(total) = 0.20549E-02 rms(broyden)= 0.20542E-02
rms(prec ) = 0.28304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
6.9731 3.5328 2.2490 2.2490 1.2983 1.2983 1.0549 1.0549 0.9672 0.9672
1.0437 1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9704.75058996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.42727214
PAW double counting = 7461.70088899 -7441.61791590
entropy T*S EENTRO = -0.05641746
eigenvalues EBANDS = -1031.78881802
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90121521 eV
energy without entropy = -191.84479775 energy(sigma->0) = -191.88240939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.2538819E-02 (-0.2049671E-04)
number of electron 87.0000069 magnetization
augmentation part 3.5831525 magnetization
Broyden mixing:
rms(total) = 0.80293E-03 rms(broyden)= 0.80234E-03
rms(prec ) = 0.13495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.3201 4.0950 2.4421 2.4421 1.4514 1.2133 1.2133 1.0625 1.0625 0.9847
0.9847 0.9483 0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9704.90075799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.42000157
PAW double counting = 7460.89814171 -7440.81500165
entropy T*S EENTRO = -0.05641744
eigenvalues EBANDS = -1031.63408522
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90375403 eV
energy without entropy = -191.84733659 energy(sigma->0) = -191.88494822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.1028777E-02 (-0.7399831E-05)
number of electron 87.0000069 magnetization
augmentation part 3.5832426 magnetization
Broyden mixing:
rms(total) = 0.98075E-03 rms(broyden)= 0.98032E-03
rms(prec ) = 0.12333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0609
7.6883 4.4897 2.6378 2.6378 1.4787 1.4787 1.4226 1.0541 1.0541 0.9496
1.0110 1.0110 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.01288497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41933338
PAW double counting = 7460.76422111 -7440.68102455
entropy T*S EENTRO = -0.05641743
eigenvalues EBANDS = -1031.52237533
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90478281 eV
energy without entropy = -191.84836538 energy(sigma->0) = -191.88597700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.6090170E-03 (-0.3360470E-05)
number of electron 87.0000069 magnetization
augmentation part 3.5831436 magnetization
Broyden mixing:
rms(total) = 0.43201E-03 rms(broyden)= 0.43173E-03
rms(prec ) = 0.59091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0865
8.0691 5.1286 2.8440 2.3936 1.9291 1.5554 1.0689 1.0689 1.1284 1.1284
1.0955 0.9693 0.9693 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.03461654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41824004
PAW double counting = 7459.69804848 -7439.61475128
entropy T*S EENTRO = -0.05641742
eigenvalues EBANDS = -1031.50026010
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90539183 eV
energy without entropy = -191.84897441 energy(sigma->0) = -191.88658602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1780796E-03 (-0.1084521E-05)
number of electron 87.0000069 magnetization
augmentation part 3.5830931 magnetization
Broyden mixing:
rms(total) = 0.33492E-03 rms(broyden)= 0.33470E-03
rms(prec ) = 0.44075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1110
8.1133 5.5436 2.9530 2.3988 2.3988 1.4320 1.3371 1.3371 1.1349 1.1349
1.0012 1.0012 1.0644 0.9450 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.08943572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41941017
PAW double counting = 7460.08123211 -7439.99794451
entropy T*S EENTRO = -0.05641742
eigenvalues EBANDS = -1031.44677953
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90556991 eV
energy without entropy = -191.84915249 energy(sigma->0) = -191.88676410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.1594689E-03 (-0.6598380E-06)
number of electron 87.0000069 magnetization
augmentation part 3.5830725 magnetization
Broyden mixing:
rms(total) = 0.18155E-03 rms(broyden)= 0.18133E-03
rms(prec ) = 0.23774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1097
8.4427 5.8521 3.1990 2.5706 2.2096 1.5224 1.5224 1.1215 1.1215 1.3322
1.0215 1.0215 1.0591 1.0591 0.9676 0.9676 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.11770767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41938197
PAW double counting = 7460.02613268 -7439.94294326
entropy T*S EENTRO = -0.05641741
eigenvalues EBANDS = -1031.41854067
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90572937 eV
energy without entropy = -191.84931196 energy(sigma->0) = -191.88692357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3932140E-04 (-0.2099349E-06)
number of electron 87.0000069 magnetization
augmentation part 3.5830939 magnetization
Broyden mixing:
rms(total) = 0.17558E-03 rms(broyden)= 0.17553E-03
rms(prec ) = 0.21150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1326
8.4925 6.1901 3.4875 2.6984 2.2849 1.8826 1.2736 1.2736 1.5217 1.1159
1.1159 1.1693 0.9884 0.9884 1.0221 1.0221 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.12270531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41896954
PAW double counting = 7459.96896881 -7439.88568399
entropy T*S EENTRO = -0.05641741
eigenvalues EBANDS = -1031.41326532
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90576870 eV
energy without entropy = -191.84935128 energy(sigma->0) = -191.88696289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.3181691E-04 (-0.1682935E-06)
number of electron 87.0000069 magnetization
augmentation part 3.5831049 magnetization
Broyden mixing:
rms(total) = 0.85272E-04 rms(broyden)= 0.85083E-04
rms(prec ) = 0.10795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1605
8.7227 6.5127 4.1179 2.7089 2.4839 1.8806 1.2782 1.2782 1.4102 1.4102
1.1369 1.1369 0.9956 0.9956 1.1411 1.0042 1.0042 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.13146929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41891438
PAW double counting = 7459.99602930 -7439.91268915
entropy T*S EENTRO = -0.05641741
eigenvalues EBANDS = -1031.40453333
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90580051 eV
energy without entropy = -191.84938310 energy(sigma->0) = -191.88699471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.1069471E-04 (-0.6236880E-07)
number of electron 87.0000069 magnetization
augmentation part 3.5831055 magnetization
Broyden mixing:
rms(total) = 0.71646E-04 rms(broyden)= 0.71623E-04
rms(prec ) = 0.85751E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1477
8.8244 6.6420 4.4314 2.7495 2.4887 1.9247 1.6278 1.6278 1.2422 1.2422
1.1072 1.1072 0.9840 0.9840 1.0032 1.0032 1.0187 1.0187 1.0240 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.14289432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41910647
PAW double counting = 7460.04708037 -7439.96378393
entropy T*S EENTRO = -0.05641741
eigenvalues EBANDS = -1031.39326738
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90581121 eV
energy without entropy = -191.84939380 energy(sigma->0) = -191.88700540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.5884548E-05 (-0.2855124E-07)
number of electron 87.0000069 magnetization
augmentation part 3.5831055 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6738.75612318
-Hartree energ DENC = -9705.14521205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41906769
PAW double counting = 7460.04548687 -7439.96219182
entropy T*S EENTRO = -0.05641741
eigenvalues EBANDS = -1031.39091536
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90581709 eV
energy without entropy = -191.84939968 energy(sigma->0) = -191.88701129
--------------------------------------------------------------------------------------------------------
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 -72.6691 2 -42.7546 3 -43.3598 4 -41.5944 5 -41.5365
6 -41.5514 7 -41.4314 8 -41.4793 9 -41.4390 10 -41.6726
11 -41.6718 12 -41.6072 13 -41.2248 14 -41.1902 15 -41.2514
16 -41.5835 17 -41.5444 18 -41.5280 19 -41.2844 20 -41.2684
21 -41.1907 22 -41.5167 23 -41.4765 24 -57.8477 25 -59.3419
26 -59.2041 27 -59.2381 28 -59.0892 29 -57.7897 30 -57.5256
31 -93.4407 32 -93.1114 33 -79.9576 34 -79.7667 35 -79.9155
36 -79.7165
E-fermi : -3.6231 XC(G=0): -0.9309 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8167 2.00000
2 -24.7564 2.00000
3 -24.3446 2.00000
4 -24.3407 2.00000
5 -20.5674 2.00000
6 -17.1140 2.00000
7 -16.9180 2.00000
8 -16.5370 2.00000
9 -16.4818 2.00000
10 -16.2281 2.00000
11 -15.9231 2.00000
12 -15.5156 2.00000
13 -12.7389 2.00000
14 -12.3905 2.00000
15 -11.7723 2.00000
16 -11.3475 2.00000
17 -11.0665 2.00000
18 -10.8232 2.00000
19 -10.6199 2.00000
20 -10.5236 2.00000
21 -10.4956 2.00000
22 -10.2718 2.00000
23 -10.1915 2.00000
24 -10.1571 2.00000
25 -10.0851 2.00000
26 -9.8714 2.00000
27 -9.6664 2.00000
28 -9.3504 2.00000
29 -9.2331 2.00000
30 -9.0047 2.00000
31 -8.9348 2.00000
32 -8.5666 2.00000
33 -8.1420 2.00000
34 -7.7857 2.00000
35 -7.0468 2.00000
36 -6.8511 2.00000
37 -6.7072 2.00000
38 -6.4095 2.00000
39 -6.2449 2.00000
40 -6.1498 2.00000
41 -6.0767 2.00000
42 -5.9503 2.00000
43 -5.8708 2.00000
44 -3.6238 1.00620
45 -0.5797 -0.00000
46 -0.1325 -0.00000
47 -0.0726 -0.00000
48 0.1332 -0.00000
49 0.1895 -0.00000
50 0.3574 -0.00000
51 0.4575 -0.00000
52 0.5221 -0.00000
53 0.6339 -0.00000
54 0.7337 -0.00000
55 0.7825 -0.00000
56 0.8941 -0.00000
57 0.9303 -0.00000
58 0.9766 -0.00000
59 0.9987 -0.00000
60 1.0229 -0.00000
61 1.0292 -0.00000
62 1.0922 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8166 2.00000
2 -24.7564 2.00000
3 -24.3445 2.00000
4 -24.3407 2.00000
5 -20.5674 2.00000
6 -17.1140 2.00000
7 -16.9180 2.00000
8 -16.5369 2.00000
9 -16.4818 2.00000
10 -16.2281 2.00000
11 -15.9231 2.00000
12 -15.5156 2.00000
13 -12.7388 2.00000
14 -12.3904 2.00000
15 -11.7722 2.00000
16 -11.3474 2.00000
17 -11.0664 2.00000
18 -10.8232 2.00000
19 -10.6199 2.00000
20 -10.5235 2.00000
21 -10.4955 2.00000
22 -10.2717 2.00000
23 -10.1915 2.00000
24 -10.1571 2.00000
25 -10.0850 2.00000
26 -9.8713 2.00000
27 -9.6662 2.00000
28 -9.3503 2.00000
29 -9.2330 2.00000
30 -9.0046 2.00000
31 -8.9347 2.00000
32 -8.5665 2.00000
33 -8.1420 2.00000
34 -7.7857 2.00000
35 -7.0468 2.00000
36 -6.8509 2.00000
37 -6.7071 2.00000
38 -6.4093 2.00000
39 -6.2447 2.00000
40 -6.1498 2.00000
41 -6.0765 2.00000
42 -5.9502 2.00000
43 -5.8706 2.00000
44 -3.6238 1.00585
45 -0.5768 -0.00000
46 -0.1517 -0.00000
47 -0.0720 -0.00000
48 0.1239 -0.00000
49 0.1924 -0.00000
50 0.4521 -0.00000
51 0.4942 -0.00000
52 0.5201 -0.00000
53 0.5793 -0.00000
54 0.6895 -0.00000
55 0.7668 -0.00000
56 0.7871 -0.00000
57 0.8896 -0.00000
58 0.9235 -0.00000
59 1.0281 -0.00000
60 1.1007 -0.00000
61 1.1328 -0.00000
62 1.1863 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8166 2.00000
2 -24.7564 2.00000
3 -24.3445 2.00000
4 -24.3406 2.00000
5 -20.5674 2.00000
6 -17.1139 2.00000
7 -16.9181 2.00000
8 -16.5369 2.00000
9 -16.4818 2.00000
10 -16.2281 2.00000
11 -15.9227 2.00000
12 -15.5158 2.00000
13 -12.7388 2.00000
14 -12.3904 2.00000
15 -11.7720 2.00000
16 -11.3477 2.00000
17 -11.0662 2.00000
18 -10.8229 2.00000
19 -10.6198 2.00000
20 -10.5235 2.00000
21 -10.4963 2.00000
22 -10.2715 2.00000
23 -10.1906 2.00000
24 -10.1573 2.00000
25 -10.0849 2.00000
26 -9.8721 2.00000
27 -9.6659 2.00000
28 -9.3503 2.00000
29 -9.2329 2.00000
30 -9.0042 2.00000
31 -8.9343 2.00000
32 -8.5668 2.00000
33 -8.1423 2.00000
34 -7.7856 2.00000
35 -7.0467 2.00000
36 -6.8507 2.00000
37 -6.7073 2.00000
38 -6.4090 2.00000
39 -6.2438 2.00000
40 -6.1496 2.00000
41 -6.0780 2.00000
42 -5.9499 2.00000
43 -5.8700 2.00000
44 -3.6225 0.99533
45 -0.4855 -0.00000
46 -0.3719 -0.00000
47 -0.0477 -0.00000
48 0.1866 -0.00000
49 0.2661 -0.00000
50 0.4421 -0.00000
51 0.4899 -0.00000
52 0.5208 -0.00000
53 0.5790 -0.00000
54 0.6497 -0.00000
55 0.7459 -0.00000
56 0.8149 -0.00000
57 0.8656 -0.00000
58 0.9110 -0.00000
59 1.0585 -0.00000
60 1.0708 -0.00000
61 1.1130 -0.00000
62 1.1880 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8166 2.00000
2 -24.7564 2.00000
3 -24.3444 2.00000
4 -24.3406 2.00000
5 -20.5674 2.00000
6 -17.1140 2.00000
7 -16.9179 2.00000
8 -16.5369 2.00000
9 -16.4818 2.00000
10 -16.2280 2.00000
11 -15.9231 2.00000
12 -15.5155 2.00000
13 -12.7388 2.00000
14 -12.3904 2.00000
15 -11.7722 2.00000
16 -11.3474 2.00000
17 -11.0664 2.00000
18 -10.8231 2.00000
19 -10.6198 2.00000
20 -10.5235 2.00000
21 -10.4954 2.00000
22 -10.2717 2.00000
23 -10.1914 2.00000
24 -10.1570 2.00000
25 -10.0850 2.00000
26 -9.8713 2.00000
27 -9.6662 2.00000
28 -9.3503 2.00000
29 -9.2330 2.00000
30 -9.0046 2.00000
31 -8.9346 2.00000
32 -8.5665 2.00000
33 -8.1419 2.00000
34 -7.7856 2.00000
35 -7.0467 2.00000
36 -6.8508 2.00000
37 -6.7071 2.00000
38 -6.4092 2.00000
39 -6.2447 2.00000
40 -6.1497 2.00000
41 -6.0765 2.00000
42 -5.9501 2.00000
43 -5.8705 2.00000
44 -3.6236 1.00441
45 -0.5530 -0.00000
46 -0.1549 -0.00000
47 -0.0649 -0.00000
48 0.0560 -0.00000
49 0.1640 -0.00000
50 0.4400 -0.00000
51 0.4721 -0.00000
52 0.5598 -0.00000
53 0.5725 -0.00000
54 0.6448 -0.00000
55 0.6996 -0.00000
56 0.7539 -0.00000
57 0.9116 -0.00000
58 1.0355 -0.00000
59 1.0668 -0.00000
60 1.0956 -0.00000
61 1.1287 -0.00000
62 1.1840 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8165 2.00000
2 -24.7563 2.00000
3 -24.3444 2.00000
4 -24.3406 2.00000
5 -20.5674 2.00000
6 -17.1139 2.00000
7 -16.9181 2.00000
8 -16.5369 2.00000
9 -16.4818 2.00000
10 -16.2281 2.00000
11 -15.9227 2.00000
12 -15.5158 2.00000
13 -12.7388 2.00000
14 -12.3904 2.00000
15 -11.7719 2.00000
16 -11.3476 2.00000
17 -11.0661 2.00000
18 -10.8228 2.00000
19 -10.6197 2.00000
20 -10.5234 2.00000
21 -10.4962 2.00000
22 -10.2715 2.00000
23 -10.1906 2.00000
24 -10.1572 2.00000
25 -10.0849 2.00000
26 -9.8721 2.00000
27 -9.6658 2.00000
28 -9.3503 2.00000
29 -9.2329 2.00000
30 -9.0042 2.00000
31 -8.9343 2.00000
32 -8.5667 2.00000
33 -8.1422 2.00000
34 -7.7856 2.00000
35 -7.0467 2.00000
36 -6.8506 2.00000
37 -6.7073 2.00000
38 -6.4090 2.00000
39 -6.2438 2.00000
40 -6.1496 2.00000
41 -6.0780 2.00000
42 -5.9498 2.00000
43 -5.8700 2.00000
44 -3.6225 0.99486
45 -0.4828 -0.00000
46 -0.3695 -0.00000
47 -0.0674 -0.00000
48 0.1817 -0.00000
49 0.2255 -0.00000
50 0.4717 -0.00000
51 0.5463 -0.00000
52 0.6039 -0.00000
53 0.6451 -0.00000
54 0.6596 -0.00000
55 0.7174 -0.00000
56 0.7690 -0.00000
57 0.8387 -0.00000
58 0.8502 -0.00000
59 0.9794 -0.00000
60 1.0387 -0.00000
61 1.0687 -0.00000
62 1.1409 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8166 2.00000
2 -24.7563 2.00000
3 -24.3445 2.00000
4 -24.3406 2.00000
5 -20.5674 2.00000
6 -17.1140 2.00000
7 -16.9179 2.00000
8 -16.5369 2.00000
9 -16.4817 2.00000
10 -16.2280 2.00000
11 -15.9231 2.00000
12 -15.5155 2.00000
13 -12.7388 2.00000
14 -12.3904 2.00000
15 -11.7722 2.00000
16 -11.3473 2.00000
17 -11.0663 2.00000
18 -10.8231 2.00000
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k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
1 -24.8165 2.00000
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3 -24.3444 2.00000
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60 1.0023 -0.00000
61 1.1543 -0.00000
62 1.1919 -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
13.826 16.601 -0.002 0.001 -0.001 -0.008 0.006 -0.004
16.601 19.933 -0.003 0.002 -0.002 -0.010 0.007 -0.005
-0.002 -0.003 -7.153 -0.029 -0.001 -9.881 -0.046 -0.001
0.001 0.002 -0.029 -7.147 0.011 -0.046 -9.872 0.018
-0.001 -0.002 -0.001 0.011 -7.184 -0.001 0.018 -9.929
-0.008 -0.010 -9.881 -0.046 -0.001 -12.994 -0.071 -0.002
0.006 0.007 -0.046 -9.872 0.018 -0.071 -12.979 0.027
-0.004 -0.005 -0.001 0.018 -9.929 -0.002 0.027 -13.068
total augmentation occupancy for first ion, spin component: 1
7.754 -3.592 0.535 -0.297 0.265 -0.159 0.080 -0.076
-3.592 1.747 -0.459 0.269 -0.226 0.100 -0.052 0.046
0.535 -0.459 2.277 0.245 0.052 -0.363 -0.142 -0.014
-0.297 0.269 0.245 2.136 -0.127 -0.142 -0.309 0.059
0.265 -0.226 0.052 -0.127 2.457 -0.015 0.059 -0.477
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0.080 -0.052 -0.142 -0.309 0.059 0.035 0.054 -0.015
-0.076 0.046 -0.014 0.059 -0.477 0.002 -0.015 0.097
------------------------ 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 -912.75372 5744.46999 1907.03712 134.33577 108.88864 -304.74555
Hartree 192.66770 6528.97994 2983.50108 174.24028 40.27599 -214.71319
E(xc) -341.41669 -341.00670 -341.59268 -0.15229 0.23391 -0.26094
Local -178.46440-13160.09048 -5790.71916 -316.26913 -134.56729 501.12020
n-local -132.05206 -133.78023 -133.68145 -3.06290 2.68341 -1.43862
augment 18.28068 17.58604 18.30819 0.89458 -0.57444 1.00877
Kinetic 1341.04423 1334.16799 1344.08226 9.84363 -18.32086 18.40698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3457904 -3.3249752 -6.7161660 -0.1700568 -1.3806312 -0.6223445
in kB -2.2593514 -1.1838222 -2.3912198 -0.0605469 -0.4915591 -0.2215792
external PRESSURE = -1.9447978 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
-----------------------------------------------------------------------------------------------
-.232E+03 0.751E+02 -.785E+02 0.226E+03 -.870E+02 0.868E+02 0.567E+01 0.124E+02 -.802E+01 -.113E-04 0.345E-05 0.471E-04
-.446E+02 -.373E+02 -.553E+02 0.445E+02 0.428E+02 0.588E+02 0.195E-01 -.597E+01 -.356E+01 0.320E-05 -.871E-04 -.429E-04
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0.768E+01 -.758E+02 -.418E+02 -.817E+01 0.811E+02 0.420E+02 0.514E+00 -.544E+01 -.257E+00 -.841E-05 -.110E-05 0.168E-04
0.620E+02 0.601E+01 -.527E+02 -.668E+02 -.825E+01 0.534E+02 0.496E+01 0.228E+01 -.750E+00 0.200E-05 0.330E-05 0.634E-05
-.396E+02 0.367E+01 -.824E+02 0.428E+02 -.521E+01 0.865E+02 -.323E+01 0.155E+01 -.427E+01 -.571E-05 -.372E-05 0.126E-04
-.382E+02 -.546E+02 0.523E+02 0.409E+02 0.573E+02 -.563E+02 -.270E+01 -.275E+01 0.406E+01 -.222E-04 -.120E-04 -.255E-04
0.578E+02 -.515E+02 0.831E+01 -.629E+02 0.531E+02 -.834E+01 0.522E+01 -.156E+01 0.554E-01 -.344E-05 -.174E-04 -.104E-04
-.371E+02 -.486E+02 -.511E+02 0.393E+02 0.499E+02 0.558E+02 -.229E+01 -.134E+01 -.479E+01 -.188E-04 -.217E-04 0.133E-04
0.827E+02 -.314E+02 0.709E+01 -.865E+02 0.355E+02 -.987E+01 0.352E+01 -.382E+01 0.245E+01 -.116E-04 0.226E-04 -.158E-04
0.625E+02 0.675E+02 -.873E+01 -.648E+02 -.733E+02 0.746E+01 0.208E+01 0.531E+01 0.112E+01 0.729E-05 0.101E-04 -.484E-05
0.377E+02 0.117E+01 -.851E+02 -.380E+02 -.318E+00 0.912E+02 0.325E+00 -.800E+00 -.572E+01 0.120E-04 0.119E-04 0.157E-04
-.503E+02 0.201E+02 -.598E+02 0.528E+02 -.186E+02 0.639E+02 -.261E+01 -.168E+01 -.444E+01 0.877E-06 0.298E-04 0.175E-04
0.274E+02 0.707E+02 -.185E+02 -.302E+02 -.744E+02 0.197E+02 0.323E+01 0.404E+01 -.118E+01 0.112E-04 0.118E-04 0.836E-05
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0.541E+02 -.634E+02 -.244E+02 -.554E+02 0.678E+02 0.267E+02 0.150E+01 -.447E+01 -.243E+01 0.233E-04 -.570E-04 -.138E-04
0.583E+02 -.180E+02 0.633E+02 -.605E+02 0.182E+02 -.682E+02 0.216E+01 -.142E+00 0.492E+01 0.273E-04 -.141E-04 0.369E-04
0.663E+02 0.167E+02 -.242E+02 -.686E+02 -.207E+02 0.268E+02 0.235E+01 0.400E+01 -.265E+01 0.270E-04 0.240E-04 -.216E-04
0.591E+02 -.386E+02 0.365E+02 -.618E+02 0.435E+02 -.365E+02 0.279E+01 -.474E+01 0.149E+00 0.332E-04 -.269E-04 0.152E-04
-.900E+01 0.136E+02 0.864E+02 0.116E+02 -.142E+02 -.911E+02 -.249E+01 0.651E+00 0.477E+01 0.120E-05 0.600E-05 0.392E-04
0.701E+02 0.474E+02 0.318E+02 -.737E+02 -.514E+02 -.316E+02 0.353E+01 0.400E+01 -.200E+00 0.410E-04 0.448E-04 0.292E-05
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-.888E+02 0.557E+01 0.146E+03 0.874E+02 -.441E+01 -.144E+03 0.157E+01 -.126E+01 -.239E+01 -.250E-04 -.457E-04 0.544E-04
0.266E+02 -.906E+02 -.239E+03 -.293E+02 0.923E+02 0.244E+03 0.261E+01 -.168E+01 -.559E+01 -.748E-04 0.344E-04 0.128E-03
-.290E+02 -.219E+03 0.209E+02 0.286E+02 0.226E+03 -.200E+02 0.307E+00 -.616E+01 -.878E+00 -.721E-04 -.106E-04 -.166E-04
0.242E+03 0.512E+02 -.122E+03 -.248E+03 -.519E+02 0.124E+03 0.627E+01 0.698E+00 -.200E+01 -.366E-05 0.486E-04 -.177E-04
-.108E+03 0.201E+03 -.394E+02 0.112E+03 -.206E+03 0.422E+02 -.349E+01 0.442E+01 -.253E+01 0.927E-04 -.198E-04 0.701E-04
0.171E+03 -.769E+02 0.286E+02 -.168E+03 0.764E+02 -.288E+02 -.309E+01 0.494E+00 0.126E+00 0.735E-04 -.595E-04 -.102E-05
0.109E+03 0.191E+02 0.160E+03 -.107E+03 -.189E+02 -.157E+03 -.218E+01 -.425E+00 -.213E+01 0.904E-04 0.410E-04 0.716E-04
-.114E+02 0.244E+02 0.650E+02 0.917E+01 -.258E+02 -.661E+02 0.213E+01 0.868E+00 0.740E+00 0.126E-03 0.159E-03 -.844E-05
0.275E+02 -.245E+02 0.603E+02 -.292E+02 0.235E+02 -.627E+02 0.160E+01 0.139E+01 0.262E+01 -.858E-04 -.105E-03 -.734E-04
-.201E+03 -.275E+02 -.128E+03 0.229E+03 0.121E+02 0.124E+03 -.277E+02 0.153E+02 0.440E+01 -.105E-03 0.204E-04 0.865E-04
-.152E+03 -.891E+02 0.186E+03 0.171E+03 0.745E+02 -.208E+03 -.191E+02 0.148E+02 0.218E+02 -.105E-03 -.108E-03 0.127E-04
0.438E+02 0.367E+02 -.195E+03 -.200E+02 -.253E+02 0.212E+03 -.235E+02 -.114E+02 -.169E+02 0.101E-03 0.232E-04 -.782E-04
0.508E+02 0.186E+03 0.154E+03 -.715E+02 -.187E+03 -.179E+03 0.209E+02 0.886E+00 0.257E+02 0.853E-04 0.149E-03 0.451E-05
-----------------------------------------------------------------------------------------------
0.319E+02 -.245E+02 -.140E+02 0.142E-13 -.853E-13 -.568E-13 -.319E+02 0.245E+02 0.140E+02 0.120E-03 0.835E-04 0.412E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.83890 5.96553 7.98399 -0.424277 0.440661 0.216579
6.84137 6.85975 8.50627 -0.105421 -0.405761 -0.108297
7.72682 5.88336 7.50532 0.057456 -0.241231 -0.353410
5.57382 10.58992 10.04571 0.020398 -0.118190 -0.049448
4.67944 9.03276 10.15042 0.112167 0.044372 -0.034090
6.32176 9.17848 10.85177 -0.065225 0.018310 -0.168483
6.81525 12.50216 5.97930 -0.070054 0.009235 0.094012
5.22100 12.26758 6.77395 0.132849 0.024312 0.027415
6.74107 12.22694 7.75158 -0.076522 0.027704 -0.096935
2.41790 6.46702 8.61639 -0.247900 0.372324 -0.330766
2.69177 4.74495 8.87270 -0.187799 -0.523361 -0.150153
3.01419 5.89174 10.16628 -0.013604 0.050602 0.386888
6.72310 3.20063 8.36092 -0.157190 -0.241912 -0.295335
5.50638 2.00285 7.69946 0.398638 0.380743 0.000472
6.93084 2.48198 6.70430 -0.256742 0.232010 0.227306
3.53001 10.41499 7.83392 0.114807 -0.067966 -0.053375
3.39064 9.50702 6.31606 0.004811 0.009509 -0.009043
3.34802 8.65145 7.87415 0.081951 0.038037 -0.044584
3.61655 6.83474 5.81721 0.046199 0.169510 0.153442
4.67847 5.76622 4.87526 0.098658 -0.024823 0.053536
3.42664 5.06805 5.89216 -0.081976 0.050498 -0.056231
5.79710 7.59636 5.27692 0.054309 0.073653 0.090164
7.40406 7.74399 6.12233 -0.021810 0.128874 -0.019226
6.32702 7.92601 6.17334 0.143381 -0.102737 -0.226889
5.67894 9.48750 10.00741 -0.007753 -0.005223 0.022003
6.28517 11.95676 6.77853 -0.049634 0.044625 0.066350
3.07456 5.73854 9.08896 0.149280 -0.033877 0.017313
6.18518 2.85769 7.44540 0.014389 -0.333057 0.320432
3.82740 9.48012 7.32602 -0.029689 -0.023151 -0.013693
4.16385 5.88825 5.83796 -0.033779 -0.160260 0.131917
5.26944 5.50641 7.33825 -0.088323 -0.504137 -0.366054
5.69620 9.25972 7.23377 -0.034786 0.398146 0.230262
6.28601 9.04908 8.79196 -0.002646 -0.066625 -0.050123
6.42520 10.56860 6.52215 -0.015557 0.150672 0.030294
4.41787 5.88523 8.70249 0.321920 0.041574 0.123383
5.39799 3.89750 6.88498 0.219473 0.146939 0.234369
-----------------------------------------------------------------------------------
total drift: -0.015607 -0.014732 -0.002259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -191.9058170916 eV
energy without entropy= -191.8493996816 energy(sigma->0) = -191.88701129
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %