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 0.329 0.417 0.508- 2 1.00 3 1.04 31 1.69
2 0.331 0.470 0.549- 1 1.00
3 0.375 0.404 0.480- 1 1.04
4 0.278 0.708 0.677- 25 1.11
5 0.233 0.604 0.677- 25 1.11
6 0.314 0.611 0.727- 25 1.11
7 0.338 0.843 0.400- 26 1.10
8 0.259 0.822 0.451- 26 1.11
9 0.333 0.826 0.518- 26 1.11
10 0.119 0.431 0.584- 27 1.09
11 0.131 0.316 0.605- 27 1.08
12 0.152 0.395 0.687- 27 1.09
13 0.337 0.184 0.559- 28 1.11
14 0.261 0.132 0.516- 28 1.12
15 0.336 0.131 0.450- 28 1.13
16 0.180 0.692 0.520- 29 1.10
17 0.174 0.633 0.418- 29 1.10
18 0.173 0.575 0.522- 29 1.10
19 0.184 0.447 0.387- 30 1.09
20 0.241 0.380 0.328- 30 1.09
21 0.171 0.331 0.377- 30 1.10
22 0.304 0.492 0.371- 24 1.13
23 0.383 0.552 0.399- 24 1.08
24 0.330 0.546 0.411- 23 1.08 22 1.13 32 1.78
25 0.283 0.634 0.671- 6 1.11 4 1.11 5 1.11 33 1.43
26 0.313 0.805 0.453- 7 1.10 9 1.11 8 1.11 34 1.41
27 0.152 0.382 0.615- 11 1.08 10 1.09 12 1.09 35 1.42
28 0.306 0.173 0.498- 13 1.11 14 1.12 15 1.13 36 1.43
29 0.196 0.631 0.486- 17 1.10 18 1.10 16 1.10 32 1.88
30 0.209 0.383 0.388- 19 1.09 20 1.09 21 1.10 31 1.85
31 0.258 0.357 0.489- 35 1.68 36 1.68 1 1.69 30 1.85
32 0.290 0.624 0.482- 34 1.66 33 1.69 24 1.78 29 1.88
33 0.315 0.609 0.589- 25 1.43 32 1.69
34 0.324 0.714 0.438- 26 1.41 32 1.66
35 0.218 0.386 0.582- 27 1.42 31 1.68
36 0.285 0.255 0.459- 28 1.43 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)
0.328555410 0.416592620 0.508163180
0.331477510 0.469624220 0.548773130
0.374927480 0.403688740 0.480335060
0.277581960 0.707716100 0.677160510
0.232695100 0.603918480 0.677094110
0.313586960 0.610959460 0.727399200
0.338330810 0.842719630 0.400010640
0.258577870 0.821660860 0.450569420
0.333204450 0.826193780 0.518348390
0.118937880 0.430655830 0.584438590
0.130756950 0.315881570 0.604686990
0.151924290 0.394594430 0.686542340
0.337310230 0.184202160 0.558916710
0.261395000 0.132077920 0.516219650
0.336431680 0.131359050 0.450498870
0.179661690 0.692161100 0.520167300
0.173938780 0.632547550 0.418407750
0.172636330 0.574677400 0.521893930
0.183736570 0.446991690 0.386711750
0.240716150 0.380103420 0.328433140
0.170610400 0.331324330 0.377369740
0.304422820 0.492322330 0.370803990
0.383066470 0.551571520 0.399431630
0.330158870 0.545702450 0.410941210
0.282923130 0.634464150 0.670596740
0.312573100 0.805354710 0.453216980
0.151695530 0.381576210 0.615140470
0.306241690 0.172879810 0.498480640
0.195685870 0.630743710 0.485661790
0.208975720 0.382746950 0.387757400
0.258443640 0.356878400 0.488621680
0.289737740 0.623816930 0.482246530
0.315007950 0.609486100 0.589142810
0.324128280 0.714079100 0.438263130
0.218441620 0.385976810 0.582388910
0.284999760 0.254740810 0.459006420
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)
0.32855541 0.41659262 0.50816318
0.33147751 0.46962422 0.54877313
0.37492748 0.40368874 0.48033506
0.27758196 0.70771610 0.67716051
0.23269510 0.60391848 0.67709411
0.31358696 0.61095946 0.72739920
0.33833081 0.84271963 0.40001064
0.25857787 0.82166086 0.45056942
0.33320445 0.82619378 0.51834839
0.11893788 0.43065583 0.58443859
0.13075695 0.31588157 0.60468699
0.15192429 0.39459443 0.68654234
0.33731023 0.18420216 0.55891671
0.26139500 0.13207792 0.51621965
0.33643168 0.13135905 0.45049887
0.17966169 0.69216110 0.52016730
0.17393878 0.63254755 0.41840775
0.17263633 0.57467740 0.52189393
0.18373657 0.44699169 0.38671175
0.24071615 0.38010342 0.32843314
0.17061040 0.33132433 0.37736974
0.30442282 0.49232233 0.37080399
0.38306647 0.55157152 0.39943163
0.33015887 0.54570245 0.41094121
0.28292313 0.63446415 0.67059674
0.31257310 0.80535471 0.45321698
0.15169553 0.38157621 0.61514047
0.30624169 0.17287981 0.49848064
0.19568587 0.63074371 0.48566179
0.20897572 0.38274695 0.38775740
0.25844364 0.35687840 0.48862168
0.28973774 0.62381693 0.48224653
0.31500795 0.60948610 0.58914281
0.32412828 0.71407910 0.43826313
0.21844162 0.38597681 0.58238891
0.28499976 0.25474081 0.45900642
position of ions in cartesian coordinates (Angst):
6.57110820 6.24888930 7.62244770
6.62955020 7.04436330 8.23159695
7.49854960 6.05533110 7.20502590
5.55163920 10.61574150 10.15740765
4.65390200 9.05877720 10.15641165
6.27173920 9.16439190 10.91098800
6.76661620 12.64079445 6.00015960
5.17155740 12.32491290 6.75854130
6.66408900 12.39290670 7.77522585
2.37875760 6.45983745 8.76657885
2.61513900 4.73822355 9.07030485
3.03848580 5.91891645 10.29813510
6.74620460 2.76303240 8.38375065
5.22790000 1.98116880 7.74329475
6.72863360 1.97038575 6.75748305
3.59323380 10.38241650 7.80250950
3.47877560 9.48821325 6.27611625
3.45272660 8.62016100 7.82840895
3.67473140 6.70487535 5.80067625
4.81432300 5.70155130 4.92649710
3.41220800 4.96986495 5.66054610
6.08845640 7.38483495 5.56205985
7.66132940 8.27357280 5.99147445
6.60317740 8.18553675 6.16411815
5.65846260 9.51696225 10.05895110
6.25146200 12.08032065 6.79825470
3.03391060 5.72364315 9.22710705
6.12483380 2.59319715 7.47720960
3.91371740 9.46115565 7.28492685
4.17951440 5.74120425 5.81636100
5.16887280 5.35317600 7.32932520
5.79475480 9.35725395 7.23369795
6.30015900 9.14229150 8.83714215
6.48256560 10.71118650 6.57394695
4.36883240 5.78965215 8.73583365
5.69999520 3.82111215 6.88509630
--------------------------------------------------------------------------------------------------------
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 1289462. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4074. 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 2539
Maximum index for augmentation-charges 4526 (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) : 0.6968410E+03 (-0.2072496E+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 = 6614.30850996
-Hartree energ DENC = -9171.35510034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.06889885
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.00929233
eigenvalues EBANDS = -534.23863557
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.84095203 eV
energy without entropy = 696.83165970 energy(sigma->0) = 696.83785459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5824222E+03 (-0.5465470E+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 = 6614.30850996
-Hartree energ DENC = -9171.35510034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.06889885
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.00762195
eigenvalues EBANDS = -1116.64391548
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.41875783 eV
energy without entropy = 114.42637979 energy(sigma->0) = 114.42129849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2925504E+03 (-0.2896407E+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 = 6614.30850996
-Hartree energ DENC = -9171.35510034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.06889885
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.00788676
eigenvalues EBANDS = -1409.19406799
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.13165948 eV
energy without entropy = -178.12377272 energy(sigma->0) = -178.12903056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3534262E+02 (-0.3512988E+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 = 6614.30850996
-Hartree energ DENC = -9171.35510034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.06889885
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05159903
eigenvalues EBANDS = -1444.49298011
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.47428388 eV
energy without entropy = -213.42268485 energy(sigma->0) = -213.45708420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.9196366E+00 (-0.9132291E+00)
number of electron 87.0000021 magnetization
augmentation part 4.3337304 magnetization
Broyden mixing:
rms(total) = 0.26840E+01 rms(broyden)= 0.26813E+01
rms(prec ) = 0.29146E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9171.35510034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.06889885
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641794
eigenvalues EBANDS = -1445.40779782
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.39392048 eV
energy without entropy = -214.33750255 energy(sigma->0) = -214.37511450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1274
total energy-change (2. order) : 0.1910008E+02 (-0.4621229E+01)
number of electron 87.0000017 magnetization
augmentation part 3.7103457 magnetization
Broyden mixing:
rms(total) = 0.13155E+01 rms(broyden)= 0.13152E+01
rms(prec ) = 0.13921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
1.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9361.36765430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.74300030
PAW double counting = 4280.16595592 -4259.73728771
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1244.77818261
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.29383550 eV
energy without entropy = -195.23741663 energy(sigma->0) = -195.27502921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2686734E+01 (-0.7175794E+00)
number of electron 87.0000017 magnetization
augmentation part 3.5894157 magnetization
Broyden mixing:
rms(total) = 0.63128E+00 rms(broyden)= 0.63113E+00
rms(prec ) = 0.66816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
1.2985 1.7200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9453.55761090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.00504819
PAW double counting = 6198.01779996 -6178.03157529
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1154.72109668
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.60710184 eV
energy without entropy = -192.55068295 energy(sigma->0) = -192.58829555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7380554E+00 (-0.1015844E+00)
number of electron 87.0000017 magnetization
augmentation part 3.6251014 magnetization
Broyden mixing:
rms(total) = 0.17661E+00 rms(broyden)= 0.17658E+00
rms(prec ) = 0.20618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
2.2947 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9499.01902736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.52288620
PAW double counting = 7263.30877896 -7243.32421534
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1111.03780174
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.86904641 eV
energy without entropy = -191.81262752 energy(sigma->0) = -191.85024011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1661627E+00 (-0.1840424E-01)
number of electron 87.0000017 magnetization
augmentation part 3.5987556 magnetization
Broyden mixing:
rms(total) = 0.58595E-01 rms(broyden)= 0.58554E-01
rms(prec ) = 0.87459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.2462 1.0549 1.0549 1.6119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9529.22562228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92218931
PAW double counting = 7642.61366378 -7622.69231289
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1082.00113448
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.70288368 eV
energy without entropy = -191.64646480 energy(sigma->0) = -191.68407738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.3125258E-01 (-0.3691616E-02)
number of electron 87.0000017 magnetization
augmentation part 3.5957929 magnetization
Broyden mixing:
rms(total) = 0.35216E-01 rms(broyden)= 0.35203E-01
rms(prec ) = 0.60125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.0873 2.0873 1.1016 1.1863 1.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9540.45833502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13218151
PAW double counting = 7635.41648174 -7615.44677348
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1070.99551874
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67163110 eV
energy without entropy = -191.61521222 energy(sigma->0) = -191.65282481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1797983E-01 (-0.1631419E-02)
number of electron 87.0000017 magnetization
augmentation part 3.5978695 magnetization
Broyden mixing:
rms(total) = 0.18292E-01 rms(broyden)= 0.18284E-01
rms(prec ) = 0.37414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
2.6065 2.6065 1.1396 1.1396 1.0632 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9553.49221966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.32131662
PAW double counting = 7605.51626158 -7585.51960757
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1058.15973513
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.65365127 eV
energy without entropy = -191.59723239 energy(sigma->0) = -191.63484497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.6983436E-02 (-0.9840430E-03)
number of electron 87.0000017 magnetization
augmentation part 3.5945595 magnetization
Broyden mixing:
rms(total) = 0.12845E-01 rms(broyden)= 0.12838E-01
rms(prec ) = 0.23998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
3.1829 2.4853 1.3393 1.3393 1.0217 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9565.15361508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.51143346
PAW double counting = 7593.97827264 -7573.97446379
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1046.68862795
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.64666783 eV
energy without entropy = -191.59024895 energy(sigma->0) = -191.62786154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5577955E-02 (-0.7695969E-03)
number of electron 87.0000017 magnetization
augmentation part 3.5904879 magnetization
Broyden mixing:
rms(total) = 0.94036E-02 rms(broyden)= 0.93911E-02
rms(prec ) = 0.15317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7586
4.1521 2.4412 1.9363 1.2738 1.0346 1.0346 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9573.12699781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.59522850
PAW double counting = 7588.55802329 -7568.55419631
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1038.80463635
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.65224579 eV
energy without entropy = -191.59582691 energy(sigma->0) = -191.63343949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7273983E-02 (-0.2376139E-03)
number of electron 87.0000017 magnetization
augmentation part 3.5923449 magnetization
Broyden mixing:
rms(total) = 0.49533E-02 rms(broyden)= 0.49496E-02
rms(prec ) = 0.86647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
4.9720 2.4270 2.4270 1.2311 1.0464 1.1286 1.1286 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9577.10831651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.59298860
PAW double counting = 7583.18974464 -7563.17717394
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1034.83709546
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.65951977 eV
energy without entropy = -191.60310090 energy(sigma->0) = -191.64071348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.7713702E-02 (-0.9480469E-04)
number of electron 87.0000017 magnetization
augmentation part 3.5921627 magnetization
Broyden mixing:
rms(total) = 0.34990E-02 rms(broyden)= 0.34978E-02
rms(prec ) = 0.57334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9284
6.0507 2.7709 2.3200 1.5517 1.0270 1.0270 1.1764 1.1764 1.0918 1.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9579.29394896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.59765595
PAW double counting = 7587.50827176 -7567.49613837
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1032.66340676
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.66723347 eV
energy without entropy = -191.61081460 energy(sigma->0) = -191.64842718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.6617147E-02 (-0.6973587E-04)
number of electron 87.0000017 magnetization
augmentation part 3.5914974 magnetization
Broyden mixing:
rms(total) = 0.21390E-02 rms(broyden)= 0.21376E-02
rms(prec ) = 0.35410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
6.3996 3.3988 2.4078 1.9218 1.2875 1.2875 0.9492 1.0971 1.0971 1.0441
1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.08990630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.58598966
PAW double counting = 7588.39826800 -7568.38598766
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1031.86254722
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67385062 eV
energy without entropy = -191.61743175 energy(sigma->0) = -191.65504433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1138
total energy-change (2. order) :-0.4599530E-02 (-0.4314348E-04)
number of electron 87.0000017 magnetization
augmentation part 3.5912992 magnetization
Broyden mixing:
rms(total) = 0.17917E-02 rms(broyden)= 0.17914E-02
rms(prec ) = 0.23932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
7.0836 3.7180 2.3260 2.3260 1.0702 1.0702 1.3227 1.3227 1.1088 1.1088
0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.58311403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.58148848
PAW double counting = 7591.85873213 -7571.84673620
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1031.36915342
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67845015 eV
energy without entropy = -191.62203127 energy(sigma->0) = -191.65964386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1626671E-02 (-0.1487261E-04)
number of electron 87.0000017 magnetization
augmentation part 3.5915779 magnetization
Broyden mixing:
rms(total) = 0.83718E-03 rms(broyden)= 0.83614E-03
rms(prec ) = 0.12878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1015
7.4798 4.3688 2.4640 2.4640 1.0735 1.0735 1.4380 1.3199 1.3199 1.1703
1.1703 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.67476761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57595006
PAW double counting = 7590.56041030 -7570.54805075
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.27395172
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68007682 eV
energy without entropy = -191.62365794 energy(sigma->0) = -191.66127053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.1084961E-02 (-0.7966822E-05)
number of electron 87.0000017 magnetization
augmentation part 3.5916607 magnetization
Broyden mixing:
rms(total) = 0.58759E-03 rms(broyden)= 0.58724E-03
rms(prec ) = 0.79915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1079
7.8355 4.8434 2.5928 2.5928 1.8462 1.0668 1.0668 1.3446 1.3446 1.1099
1.1099 0.9836 0.9836 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.72228698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57389076
PAW double counting = 7589.96789654 -7569.95552768
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.22546732
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68116178 eV
energy without entropy = -191.62474290 energy(sigma->0) = -191.66235549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2933746E-03 (-0.1334634E-05)
number of electron 87.0000017 magnetization
augmentation part 3.5916225 magnetization
Broyden mixing:
rms(total) = 0.50624E-03 rms(broyden)= 0.50612E-03
rms(prec ) = 0.63985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1042
8.0113 5.1594 2.8600 2.4969 1.8883 1.5213 1.2524 1.0745 1.0745 0.9656
0.9656 1.0767 1.0767 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.77042617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57424569
PAW double counting = 7589.60194567 -7569.58970713
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.17784610
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68145516 eV
energy without entropy = -191.62503628 energy(sigma->0) = -191.66264886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1743928E-03 (-0.1027596E-05)
number of electron 87.0000017 magnetization
augmentation part 3.5915224 magnetization
Broyden mixing:
rms(total) = 0.23213E-03 rms(broyden)= 0.23164E-03
rms(prec ) = 0.33779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1114
8.2053 5.6013 3.0282 2.4152 2.2759 1.4874 1.1981 1.1981 1.0957 1.0957
0.9524 0.9524 1.0688 1.0688 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.80424976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57474855
PAW double counting = 7589.57035837 -7569.55823414
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.14458547
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68162955 eV
energy without entropy = -191.62521067 energy(sigma->0) = -191.66282326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1020618E-03 (-0.2992222E-06)
number of electron 87.0000017 magnetization
augmentation part 3.5915214 magnetization
Broyden mixing:
rms(total) = 0.25390E-03 rms(broyden)= 0.25385E-03
rms(prec ) = 0.30993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1351
8.3035 6.0012 3.2761 2.5881 2.3539 1.5781 1.5781 1.2503 1.1089 1.1089
0.9635 0.9773 0.9773 1.0788 1.0788 1.0368 1.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.82478811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57468195
PAW double counting = 7589.54958652 -7569.53732071
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.12422415
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68173161 eV
energy without entropy = -191.62531273 energy(sigma->0) = -191.66292532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.6934347E-04 (-0.2535178E-06)
number of electron 87.0000017 magnetization
augmentation part 3.5915061 magnetization
Broyden mixing:
rms(total) = 0.13863E-03 rms(broyden)= 0.13847E-03
rms(prec ) = 0.17028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1738
8.5685 6.3372 3.7729 2.6377 2.2867 2.2867 1.4582 1.0921 1.0921 1.0916
1.0916 1.1387 1.1387 1.1399 0.9968 0.9968 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.84183393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57462051
PAW double counting = 7589.52135570 -7569.50906895
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.10720717
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68180095 eV
energy without entropy = -191.62538208 energy(sigma->0) = -191.66299466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.2631654E-04 (-0.1588081E-06)
number of electron 87.0000017 magnetization
augmentation part 3.5915226 magnetization
Broyden mixing:
rms(total) = 0.16514E-03 rms(broyden)= 0.16503E-03
rms(prec ) = 0.18268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1619
8.6459 6.5713 4.1357 2.7447 2.3576 2.2458 1.0806 1.0806 1.0993 1.0993
1.3824 1.2499 1.2499 1.0927 1.0927 1.0552 1.0091 1.0091 0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.85478563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57458857
PAW double counting = 7589.55114351 -7569.53882352
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.09428308
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68182727 eV
energy without entropy = -191.62540839 energy(sigma->0) = -191.66302098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8054995E-05 (-0.5067757E-07)
number of electron 87.0000017 magnetization
augmentation part 3.5915226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6614.30850996
-Hartree energ DENC = -9580.85769470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57454526
PAW double counting = 7589.56208779 -7569.54978712
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1031.09131946
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68183532 eV
energy without entropy = -191.62541645 energy(sigma->0) = -191.66302903
--------------------------------------------------------------------------------------------------------
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 -72.5696 2 -43.0180 3 -43.0222 4 -41.4634 5 -41.4248
6 -41.4117 7 -41.3127 8 -41.3690 9 -41.3312 10 -41.8586
11 -41.9118 12 -41.8023 13 -41.5007 14 -41.4529 15 -41.4338
16 -41.5051 17 -41.4279 18 -41.4683 19 -41.5284 20 -41.5378
21 -41.4779 22 -40.8678 23 -41.3042 24 -57.3698 25 -59.2171
26 -59.0675 27 -59.4059 28 -59.4196 29 -57.6854 30 -57.6506
31 -93.5154 32 -92.8439 33 -79.7333 34 -79.6138 35 -80.0849
36 -79.9592
E-fermi : -2.8094 XC(G=0): -0.9442 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7827 2.00000
2 -24.5747 2.00000
3 -24.4365 2.00000
4 -24.1838 2.00000
5 -20.6448 2.00000
6 -17.1417 2.00000
7 -16.9543 2.00000
8 -16.6699 2.00000
9 -16.4102 2.00000
10 -16.2746 2.00000
11 -16.1088 2.00000
12 -15.1799 2.00000
13 -12.8861 2.00000
14 -12.2408 2.00000
15 -11.9938 2.00000
16 -11.3153 2.00000
17 -11.1176 2.00000
18 -10.9448 2.00000
19 -10.6438 2.00000
20 -10.4230 2.00000
21 -10.3933 2.00000
22 -10.3206 2.00000
23 -10.2915 2.00000
24 -10.1563 2.00000
25 -10.1287 2.00000
26 -10.0516 2.00000
27 -9.5602 2.00000
28 -9.3417 2.00000
29 -9.1874 2.00000
30 -9.0926 2.00000
31 -8.9807 2.00000
32 -8.5468 2.00000
33 -8.3014 2.00000
34 -7.5574 2.00000
35 -7.2325 2.00000
36 -6.6651 2.00000
37 -6.5114 2.00000
38 -6.4814 2.00000
39 -6.3823 2.00000
40 -6.2192 2.00000
41 -6.1450 2.00000
42 -5.9618 2.00000
43 -5.7105 2.00000
44 -2.8095 1.00076
45 -0.6470 -0.00000
46 -0.1609 -0.00000
47 -0.0923 -0.00000
48 0.0416 -0.00000
49 0.1719 -0.00000
50 0.2842 -0.00000
51 0.4660 -0.00000
52 0.5453 -0.00000
53 0.5654 -0.00000
54 0.7125 -0.00000
55 0.7463 -0.00000
56 0.7862 -0.00000
57 0.8882 -0.00000
58 0.9684 -0.00000
59 0.9867 -0.00000
60 1.0159 -0.00000
61 1.0285 -0.00000
62 1.1013 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7827 2.00000
2 -24.5747 2.00000
3 -24.4365 2.00000
4 -24.1837 2.00000
5 -20.6447 2.00000
6 -17.1417 2.00000
7 -16.9543 2.00000
8 -16.6699 2.00000
9 -16.4102 2.00000
10 -16.2745 2.00000
11 -16.1087 2.00000
12 -15.1798 2.00000
13 -12.8860 2.00000
14 -12.2408 2.00000
15 -11.9938 2.00000
16 -11.3152 2.00000
17 -11.1175 2.00000
18 -10.9446 2.00000
19 -10.6438 2.00000
20 -10.4229 2.00000
21 -10.3932 2.00000
22 -10.3205 2.00000
23 -10.2915 2.00000
24 -10.1561 2.00000
25 -10.1286 2.00000
26 -10.0515 2.00000
27 -9.5601 2.00000
28 -9.3416 2.00000
29 -9.1873 2.00000
30 -9.0926 2.00000
31 -8.9807 2.00000
32 -8.5468 2.00000
33 -8.3012 2.00000
34 -7.5573 2.00000
35 -7.2325 2.00000
36 -6.6650 2.00000
37 -6.5113 2.00000
38 -6.4812 2.00000
39 -6.3821 2.00000
40 -6.2190 2.00000
41 -6.1448 2.00000
42 -5.9616 2.00000
43 -5.7104 2.00000
44 -2.8094 0.99998
45 -0.6449 -0.00000
46 -0.1716 -0.00000
47 -0.0975 -0.00000
48 0.0348 -0.00000
49 0.1637 -0.00000
50 0.4001 -0.00000
51 0.4706 -0.00000
52 0.4802 -0.00000
53 0.5719 -0.00000
54 0.6672 -0.00000
55 0.7317 -0.00000
56 0.7696 -0.00000
57 0.8712 -0.00000
58 0.9024 -0.00000
59 0.9587 -0.00000
60 1.0289 -0.00000
61 1.1044 -0.00000
62 1.1413 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7827 2.00000
2 -24.5747 2.00000
3 -24.4364 2.00000
4 -24.1837 2.00000
5 -20.6447 2.00000
6 -17.1416 2.00000
7 -16.9543 2.00000
8 -16.6699 2.00000
9 -16.4101 2.00000
10 -16.2743 2.00000
11 -16.1087 2.00000
12 -15.1801 2.00000
13 -12.8858 2.00000
14 -12.2414 2.00000
15 -11.9924 2.00000
16 -11.3173 2.00000
17 -11.1159 2.00000
18 -10.9446 2.00000
19 -10.6433 2.00000
20 -10.4256 2.00000
21 -10.3932 2.00000
22 -10.3163 2.00000
23 -10.2921 2.00000
24 -10.1558 2.00000
25 -10.1305 2.00000
26 -10.0509 2.00000
27 -9.5601 2.00000
28 -9.3422 2.00000
29 -9.1870 2.00000
30 -9.0920 2.00000
31 -8.9804 2.00000
32 -8.5484 2.00000
33 -8.3002 2.00000
34 -7.5573 2.00000
35 -7.2323 2.00000
36 -6.6649 2.00000
37 -6.5109 2.00000
38 -6.4820 2.00000
39 -6.3818 2.00000
40 -6.2184 2.00000
41 -6.1448 2.00000
42 -5.9612 2.00000
43 -5.7105 2.00000
44 -2.8094 1.00075
45 -0.5389 -0.00000
46 -0.4486 -0.00000
47 -0.0242 -0.00000
48 0.1439 -0.00000
49 0.2328 -0.00000
50 0.3681 -0.00000
51 0.4161 -0.00000
52 0.5006 -0.00000
53 0.5741 -0.00000
54 0.6408 -0.00000
55 0.7024 -0.00000
56 0.7547 -0.00000
57 0.8455 -0.00000
58 0.8899 -0.00000
59 0.9563 -0.00000
60 1.0708 -0.00000
61 1.1141 -0.00000
62 1.1961 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7827 2.00000
2 -24.5746 2.00000
3 -24.4364 2.00000
4 -24.1837 2.00000
5 -20.6447 2.00000
6 -17.1416 2.00000
7 -16.9542 2.00000
8 -16.6699 2.00000
9 -16.4102 2.00000
10 -16.2745 2.00000
11 -16.1087 2.00000
12 -15.1798 2.00000
13 -12.8860 2.00000
14 -12.2408 2.00000
15 -11.9937 2.00000
16 -11.3152 2.00000
17 -11.1175 2.00000
18 -10.9446 2.00000
19 -10.6437 2.00000
20 -10.4229 2.00000
21 -10.3932 2.00000
22 -10.3204 2.00000
23 -10.2914 2.00000
24 -10.1561 2.00000
25 -10.1286 2.00000
26 -10.0514 2.00000
27 -9.5602 2.00000
28 -9.3416 2.00000
29 -9.1873 2.00000
30 -9.0926 2.00000
31 -8.9807 2.00000
32 -8.5467 2.00000
33 -8.3012 2.00000
34 -7.5572 2.00000
35 -7.2324 2.00000
36 -6.6648 2.00000
37 -6.5111 2.00000
38 -6.4813 2.00000
39 -6.3820 2.00000
40 -6.2190 2.00000
41 -6.1448 2.00000
42 -5.9616 2.00000
43 -5.7103 2.00000
44 -2.8091 0.99808
45 -0.6254 -0.00000
46 -0.1447 -0.00000
47 -0.1379 -0.00000
48 0.0383 -0.00000
49 0.0958 -0.00000
50 0.3294 -0.00000
51 0.4967 -0.00000
52 0.5638 -0.00000
53 0.5721 -0.00000
54 0.6099 -0.00000
55 0.6576 -0.00000
56 0.7097 -0.00000
57 0.8409 -0.00000
58 0.9880 -0.00000
59 1.0688 -0.00000
60 1.1036 -0.00000
61 1.1334 -0.00000
62 1.1751 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7826 2.00000
2 -24.5746 2.00000
3 -24.4364 2.00000
4 -24.1837 2.00000
5 -20.6447 2.00000
6 -17.1416 2.00000
7 -16.9543 2.00000
8 -16.6699 2.00000
9 -16.4101 2.00000
10 -16.2743 2.00000
11 -16.1087 2.00000
12 -15.1800 2.00000
13 -12.8857 2.00000
14 -12.2414 2.00000
15 -11.9924 2.00000
16 -11.3173 2.00000
17 -11.1158 2.00000
18 -10.9446 2.00000
19 -10.6432 2.00000
20 -10.4256 2.00000
21 -10.3932 2.00000
22 -10.3163 2.00000
23 -10.2921 2.00000
24 -10.1557 2.00000
25 -10.1305 2.00000
26 -10.0509 2.00000
27 -9.5601 2.00000
28 -9.3422 2.00000
29 -9.1869 2.00000
30 -9.0920 2.00000
31 -8.9804 2.00000
32 -8.5483 2.00000
33 -8.3002 2.00000
34 -7.5573 2.00000
35 -7.2322 2.00000
36 -6.6649 2.00000
37 -6.5109 2.00000
38 -6.4820 2.00000
39 -6.3817 2.00000
40 -6.2184 2.00000
41 -6.1448 2.00000
42 -5.9612 2.00000
43 -5.7104 2.00000
44 -2.8094 1.00035
45 -0.5367 -0.00000
46 -0.4472 -0.00000
47 -0.0453 -0.00000
48 0.1326 -0.00000
49 0.2145 -0.00000
50 0.4179 -0.00000
51 0.4306 -0.00000
52 0.5696 -0.00000
53 0.5794 -0.00000
54 0.6690 -0.00000
55 0.6912 -0.00000
56 0.7280 -0.00000
57 0.8316 -0.00000
58 0.8488 -0.00000
59 0.9380 -0.00000
60 1.0263 -0.00000
61 1.0667 -0.00000
62 1.1218 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7826 2.00000
2 -24.5746 2.00000
3 -24.4364 2.00000
4 -24.1837 2.00000
5 -20.6447 2.00000
6 -17.1416 2.00000
7 -16.9542 2.00000
8 -16.6698 2.00000
9 -16.4102 2.00000
10 -16.2745 2.00000
11 -16.1087 2.00000
12 -15.1798 2.00000
13 -12.8859 2.00000
14 -12.2407 2.00000
15 -11.9937 2.00000
16 -11.3151 2.00000
17 -11.1174 2.00000
18 -10.9446 2.00000
19 -10.6437 2.00000
20 -10.4229 2.00000
21 -10.3931 2.00000
22 -10.3204 2.00000
23 -10.2914 2.00000
24 -10.1561 2.00000
25 -10.1286 2.00000
26 -10.0515 2.00000
27 -9.5601 2.00000
28 -9.3416 2.00000
29 -9.1872 2.00000
30 -9.0926 2.00000
31 -8.9806 2.00000
32 -8.5467 2.00000
33 -8.3012 2.00000
34 -7.5572 2.00000
35 -7.2323 2.00000
36 -6.6648 2.00000
37 -6.5111 2.00000
38 -6.4812 2.00000
39 -6.3819 2.00000
40 -6.2189 2.00000
41 -6.1447 2.00000
42 -5.9616 2.00000
43 -5.7102 2.00000
44 -2.8091 0.99808
45 -0.6236 -0.00000
46 -0.1531 -0.00000
47 -0.1369 -0.00000
48 0.0422 -0.00000
49 0.0808 -0.00000
50 0.3483 -0.00000
51 0.4707 -0.00000
52 0.5542 -0.00000
53 0.5968 -0.00000
54 0.6172 -0.00000
55 0.6996 -0.00000
56 0.7438 -0.00000
57 0.8699 -0.00000
58 0.9881 -0.00000
59 1.0134 -0.00000
60 1.0645 -0.00000
61 1.0837 -0.00000
62 1.1252 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7826 2.00000
2 -24.5746 2.00000
3 -24.4364 2.00000
4 -24.1836 2.00000
5 -20.6447 2.00000
6 -17.1416 2.00000
7 -16.9543 2.00000
8 -16.6699 2.00000
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12 -15.1800 2.00000
13 -12.8857 2.00000
14 -12.2414 2.00000
15 -11.9923 2.00000
16 -11.3173 2.00000
17 -11.1159 2.00000
18 -10.9446 2.00000
19 -10.6432 2.00000
20 -10.4256 2.00000
21 -10.3932 2.00000
22 -10.3162 2.00000
23 -10.2921 2.00000
24 -10.1557 2.00000
25 -10.1304 2.00000
26 -10.0509 2.00000
27 -9.5601 2.00000
28 -9.3422 2.00000
29 -9.1869 2.00000
30 -9.0920 2.00000
31 -8.9804 2.00000
32 -8.5484 2.00000
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35 -7.2323 2.00000
36 -6.6648 2.00000
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39 -6.3817 2.00000
40 -6.2183 2.00000
41 -6.1447 2.00000
42 -5.9612 2.00000
43 -5.7103 2.00000
44 -2.8094 1.00062
45 -0.5159 -0.00000
46 -0.4323 -0.00000
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50 0.2533 -0.00000
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53 0.6301 -0.00000
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58 0.7999 -0.00000
59 0.9870 -0.00000
60 1.0061 -0.00000
61 1.0856 -0.00000
62 1.2497 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7826 2.00000
2 -24.5746 2.00000
3 -24.4364 2.00000
4 -24.1836 2.00000
5 -20.6447 2.00000
6 -17.1416 2.00000
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8 -16.6699 2.00000
9 -16.4101 2.00000
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12 -15.1800 2.00000
13 -12.8857 2.00000
14 -12.2414 2.00000
15 -11.9923 2.00000
16 -11.3173 2.00000
17 -11.1158 2.00000
18 -10.9445 2.00000
19 -10.6433 2.00000
20 -10.4255 2.00000
21 -10.3932 2.00000
22 -10.3162 2.00000
23 -10.2920 2.00000
24 -10.1557 2.00000
25 -10.1304 2.00000
26 -10.0508 2.00000
27 -9.5601 2.00000
28 -9.3421 2.00000
29 -9.1868 2.00000
30 -9.0920 2.00000
31 -8.9804 2.00000
32 -8.5483 2.00000
33 -8.3001 2.00000
34 -7.5572 2.00000
35 -7.2323 2.00000
36 -6.6648 2.00000
37 -6.5108 2.00000
38 -6.4818 2.00000
39 -6.3818 2.00000
40 -6.2182 2.00000
41 -6.1446 2.00000
42 -5.9610 2.00000
43 -5.7104 2.00000
44 -2.8095 1.00137
45 -0.5140 -0.00000
46 -0.4312 -0.00000
47 -0.0635 -0.00000
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49 0.2112 -0.00000
50 0.2616 -0.00000
51 0.4365 -0.00000
52 0.5333 -0.00000
53 0.6099 -0.00000
54 0.6644 -0.00000
55 0.7912 -0.00000
56 0.8259 -0.00000
57 0.8480 -0.00000
58 0.9180 -0.00000
59 0.9876 -0.00000
60 0.9962 -0.00000
61 1.1620 -0.00000
62 1.1823 -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
13.818 16.590 -0.001 -0.001 0.000 -0.003 -0.001 -0.002
16.590 19.921 -0.001 -0.001 0.000 -0.004 -0.001 -0.002
-0.001 -0.001 -7.144 -0.034 -0.007 -9.867 -0.053 -0.012
-0.001 -0.001 -0.034 -7.128 0.013 -0.053 -9.840 0.021
0.000 0.000 -0.007 0.013 -7.165 -0.012 0.021 -9.899
-0.003 -0.004 -9.867 -0.053 -0.012 -12.970 -0.083 -0.018
-0.001 -0.001 -0.053 -9.840 0.021 -0.083 -12.929 0.032
-0.002 -0.002 -0.012 0.021 -9.899 -0.018 0.032 -13.019
total augmentation occupancy for first ion, spin component: 1
8.196 -3.875 0.171 0.077 0.227 -0.063 -0.011 -0.072
-3.875 1.905 -0.143 -0.048 -0.216 0.045 0.000 0.045
0.171 -0.143 2.327 0.297 0.087 -0.383 -0.157 -0.031
0.077 -0.048 0.297 2.201 -0.085 -0.156 -0.317 0.060
0.227 -0.216 0.087 -0.085 2.498 -0.032 0.060 -0.484
-0.063 0.045 -0.383 -0.156 -0.032 0.075 0.038 0.008
-0.011 0.000 -0.157 -0.317 0.060 0.038 0.056 -0.016
-0.072 0.045 -0.031 0.060 -0.484 0.008 -0.016 0.099
------------------------ 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 -1120.30134 5869.24028 1865.36684 193.65936 88.47934 -525.59647
Hartree 22.33907 6605.36767 2953.15771 218.39956 24.19579 -373.12837
E(xc) -341.82729 -341.08720 -341.83983 -0.11728 0.25651 -0.51037
Local 195.14938-13353.80268 -5722.45166 -417.20474 -96.97650 874.04152
n-local -132.32187 -132.90446 -134.16997 -2.32285 2.27870 -2.88744
augment 18.61043 17.30363 18.21985 0.97094 -0.50825 1.42438
Kinetic 1346.43523 1327.86925 1349.15308 7.96062 -20.03237 28.01859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5679090 -1.6650307 -6.2155114 1.3456110 -2.3067922 1.3618315
in kB -1.9823950 -0.5928166 -2.2129670 0.4790905 -0.8213089 0.4848657
external PRESSURE = -1.5960595 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
-----------------------------------------------------------------------------------------------
-.205E+03 0.560E+02 -.302E+02 0.199E+03 -.595E+02 0.296E+02 0.710E+01 0.291E+01 0.441E+00 0.138E-03 0.167E-04 0.406E-05
-.427E+02 -.326E+02 -.580E+02 0.430E+02 0.391E+02 0.633E+02 -.461E+00 -.614E+01 -.465E+01 0.226E-04 -.727E-04 -.326E-04
-.105E+03 0.244E+02 0.274E+02 0.111E+03 -.257E+02 -.299E+02 -.616E+01 0.123E+01 0.275E+01 -.245E-04 0.165E-04 0.239E-04
0.874E+01 -.737E+02 -.442E+02 -.923E+01 0.790E+02 0.446E+02 0.518E+00 -.541E+01 -.549E+00 -.181E-04 0.307E-04 0.415E-04
0.629E+02 0.759E+01 -.493E+02 -.677E+02 -.981E+01 0.498E+02 0.495E+01 0.227E+01 -.525E+00 -.282E-04 0.439E-05 0.277E-04
-.371E+02 0.763E+01 -.821E+02 0.401E+02 -.936E+01 0.861E+02 -.305E+01 0.175E+01 -.427E+01 0.203E-05 -.285E-05 0.423E-04
-.360E+02 -.548E+02 0.525E+02 0.386E+02 0.577E+02 -.565E+02 -.262E+01 -.281E+01 0.406E+01 -.104E-04 -.540E-04 -.461E-04
0.610E+02 -.472E+02 0.103E+02 -.662E+02 0.485E+02 -.105E+02 0.530E+01 -.123E+01 0.233E+00 -.102E-04 -.528E-04 -.235E-04
-.327E+02 -.496E+02 -.523E+02 0.347E+02 0.512E+02 0.571E+02 -.209E+01 -.154E+01 -.484E+01 -.261E-05 -.578E-04 0.227E-04
0.802E+02 -.327E+02 0.612E+01 -.839E+02 0.370E+02 -.889E+01 0.353E+01 -.390E+01 0.239E+01 -.655E-05 0.132E-04 0.216E-05
0.619E+02 0.657E+02 -.118E+02 -.646E+02 -.716E+02 0.109E+02 0.228E+01 0.535E+01 0.814E+00 0.113E-04 0.404E-04 0.984E-05
0.320E+02 -.211E+01 -.845E+02 -.319E+02 0.321E+01 0.906E+02 0.152E-01 -.103E+01 -.572E+01 0.152E-04 0.123E-04 -.333E-05
-.505E+02 0.210E+02 -.588E+02 0.534E+02 -.202E+02 0.630E+02 -.306E+01 -.818E+00 -.443E+01 -.207E-04 0.350E-04 0.363E-05
0.434E+02 0.587E+02 -.198E+02 -.473E+02 -.614E+02 0.211E+02 0.429E+01 0.294E+01 -.124E+01 0.329E-04 0.369E-04 -.241E-05
-.448E+02 0.524E+02 0.372E+02 0.473E+02 -.547E+02 -.402E+02 -.280E+01 0.297E+01 0.329E+01 -.307E-04 0.480E-04 -.155E-04
0.559E+02 -.612E+02 -.238E+02 -.575E+02 0.656E+02 0.262E+02 0.160E+01 -.440E+01 -.247E+01 0.900E-05 -.549E-04 -.130E-04
0.574E+02 -.159E+02 0.643E+02 -.595E+02 0.161E+02 -.693E+02 0.216E+01 -.139E+00 0.496E+01 0.890E-05 -.163E-05 0.323E-04
0.644E+02 0.193E+02 -.222E+02 -.666E+02 -.234E+02 0.248E+02 0.226E+01 0.406E+01 -.263E+01 0.726E-05 0.386E-04 -.155E-04
0.562E+02 -.402E+02 0.357E+02 -.589E+02 0.454E+02 -.357E+02 0.261E+01 -.493E+01 0.152E+00 0.172E-04 -.344E-04 0.743E-05
-.156E+02 0.963E+01 0.838E+02 0.189E+02 -.991E+01 -.884E+02 -.312E+01 0.218E+00 0.450E+01 -.409E-05 -.880E-05 0.237E-04
0.673E+02 0.460E+02 0.382E+02 -.712E+02 -.499E+02 -.390E+02 0.374E+01 0.377E+01 0.835E+00 0.404E-04 0.425E-04 -.102E-05
0.246E+01 0.237E+02 0.699E+02 -.421E+01 -.262E+02 -.722E+02 0.233E+01 0.365E+01 0.270E+01 0.116E-04 -.137E-04 0.558E-05
-.866E+02 -.350E+01 0.369E+02 0.929E+02 0.409E+01 -.381E+02 -.571E+01 -.540E+00 0.963E+00 0.205E-04 -.137E-04 -.255E-06
-.104E+03 0.324E+00 0.155E+03 0.102E+03 0.979E+00 -.155E+03 0.143E+01 -.276E+01 -.157E+01 0.450E-04 -.560E-04 -.887E-05
0.322E+02 -.800E+02 -.236E+03 -.348E+02 0.814E+02 0.242E+03 0.260E+01 -.142E+01 -.540E+01 -.214E-03 0.136E-03 0.417E-03
-.154E+02 -.219E+03 0.204E+02 0.146E+02 0.225E+03 -.196E+02 0.676E+00 -.599E+01 -.793E+00 0.500E-04 -.641E-03 -.135E-03
0.227E+03 0.418E+02 -.126E+03 -.232E+03 -.421E+02 0.128E+03 0.617E+01 0.128E+00 -.253E+01 -.496E-04 0.991E-04 0.467E-04
-.751E+02 0.192E+03 -.452E+02 0.771E+02 -.198E+03 0.481E+02 -.208E+01 0.564E+01 -.282E+01 -.819E-05 0.130E-03 -.413E-04
0.169E+03 -.661E+02 0.355E+02 -.166E+03 0.655E+02 -.359E+02 -.328E+01 0.575E+00 0.360E+00 0.135E-04 0.846E-05 0.748E-05
0.112E+03 0.265E+02 0.153E+03 -.111E+03 -.267E+02 -.151E+03 -.179E+01 0.532E-01 -.278E+01 0.459E-04 -.126E-04 0.699E-04
0.301E+02 0.627E+02 0.412E+02 -.295E+02 -.589E+02 -.443E+02 -.822E+00 -.455E+01 0.339E+01 0.114E-03 0.899E-04 -.104E-03
0.261E+02 -.215E+02 0.550E+02 -.266E+02 0.196E+02 -.591E+02 0.393E+00 0.253E+01 0.461E+01 -.400E-04 0.187E-03 -.332E-03
-.195E+03 -.267E+02 -.136E+03 0.222E+03 0.131E+02 0.131E+03 -.273E+02 0.136E+02 0.483E+01 -.176E-03 0.989E-04 0.335E-03
-.156E+03 -.934E+02 0.169E+03 0.177E+03 0.787E+02 -.190E+03 -.210E+02 0.150E+02 0.210E+02 -.106E-05 0.829E-04 -.888E-04
0.405E+02 0.539E+02 -.182E+03 -.161E+02 -.422E+02 0.196E+03 -.243E+02 -.121E+02 -.142E+02 -.238E-03 0.103E-03 0.141E-03
-.361E+02 0.148E+03 0.142E+03 0.336E+02 -.142E+03 -.169E+03 0.221E+01 -.604E+01 0.273E+02 0.234E-03 -.237E-03 0.541E-04
-----------------------------------------------------------------------------------------------
0.536E+02 -.291E+01 -.282E+02 0.782E-13 0.568E-13 -.142E-12 -.535E+02 0.291E+01 0.282E+02 -.434E-04 -.436E-04 0.454E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.57111 6.24889 7.62245 1.890276 -0.646806 -0.165376
6.62955 7.04436 8.23160 -0.103870 0.411711 0.646356
7.49855 6.05533 7.20503 -0.843564 -0.042104 0.269061
5.55164 10.61574 10.15741 0.025950 -0.112429 -0.095313
4.65390 9.05878 10.15641 0.115590 0.049381 -0.073318
6.27174 9.16439 10.91099 -0.043496 0.021683 -0.248162
6.76662 12.64079 6.00016 -0.057227 0.070876 0.089421
5.17156 12.32491 6.75854 0.086865 0.074495 0.048483
6.66409 12.39291 7.77523 -0.059673 0.112550 -0.018095
2.37876 6.45984 8.76658 -0.202654 0.366600 -0.379261
2.61514 4.73822 9.07030 -0.361637 -0.587907 -0.087223
3.03849 5.91892 10.29814 0.163291 0.070763 0.385973
6.74620 2.76303 8.38375 -0.199215 -0.061136 -0.190196
5.22790 1.98117 7.74329 0.397540 0.233344 0.040047
6.72863 1.97039 6.75748 -0.383049 0.709772 0.262290
3.59323 10.38242 7.80251 0.039710 -0.035805 -0.034997
3.47878 9.48821 6.27612 0.011620 0.009388 -0.050722
3.45273 8.62016 7.82841 0.110133 0.000737 -0.029695
3.67473 6.70488 5.80068 -0.105822 0.362557 0.164972
4.81432 5.70155 4.92650 0.198896 -0.060428 -0.149785
3.41221 4.96986 5.66055 -0.078178 -0.083776 0.054963
6.08846 7.38483 5.56206 0.577774 1.165743 0.411742
7.66133 8.27357 5.99147 0.586319 0.049226 -0.163967
6.60318 8.18554 6.16412 -1.078500 -1.459634 -1.204990
5.65846 9.51696 10.05895 -0.019718 -0.023676 -0.046951
6.25146 12.08032 6.79825 -0.074059 0.188884 0.065121
3.03391 5.72364 9.22711 0.529977 -0.161779 -0.261656
6.12483 2.59320 7.47721 -0.117012 -0.168135 0.122523
3.91372 9.46116 7.28493 -0.022047 0.034009 -0.029570
4.17951 5.74120 5.81636 -0.367135 -0.180626 -0.254861
5.16887 5.35318 7.32933 -0.152552 -0.755059 0.308357
5.79475 9.35725 7.23370 -0.192223 0.658702 0.541023
6.30016 9.14229 8.83714 -0.026230 0.006951 -0.090939
6.48257 10.71119 6.57395 0.018527 0.226627 0.093520
4.36883 5.78965 8.73583 0.051926 -0.393418 -0.200571
5.70000 3.82111 6.88510 -0.316532 -0.051281 0.271795
-----------------------------------------------------------------------------------
total drift: 0.036251 0.006791 0.008703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -191.6818353247 eV
energy without entropy= -191.6254164469 energy(sigma->0) = -191.66302903
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %