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 0.337 0.402 0.519- 2 1.02 3 1.04 31 1.72
2 0.336 0.464 0.547- 1 1.02
3 0.383 0.396 0.486- 1 1.04
4 0.279 0.705 0.676- 25 1.11
5 0.231 0.604 0.673- 25 1.11
6 0.312 0.605 0.724- 25 1.11
7 0.336 0.850 0.403- 26 1.11
8 0.256 0.827 0.451- 26 1.11
9 0.329 0.836 0.521- 26 1.11
10 0.122 0.431 0.584- 27 1.09
11 0.130 0.317 0.608- 27 1.08
12 0.156 0.398 0.685- 27 1.09
13 0.338 0.191 0.553- 28 1.12
14 0.262 0.124 0.532- 28 1.13
15 0.327 0.131 0.448- 28 1.13
16 0.177 0.692 0.521- 29 1.11
17 0.172 0.634 0.418- 29 1.10
18 0.173 0.574 0.520- 29 1.11
19 0.189 0.449 0.384- 30 1.09
20 0.247 0.381 0.326- 30 1.10
21 0.179 0.332 0.380- 30 1.10
22 0.301 0.501 0.362- 24 1.12
23 0.383 0.547 0.393- 24 1.09
24 0.329 0.547 0.406- 23 1.09 22 1.12 32 1.81
25 0.282 0.632 0.668- 6 1.11 5 1.11 4 1.11 33 1.43
26 0.310 0.812 0.456- 7 1.11 9 1.11 8 1.11 34 1.42
27 0.153 0.381 0.615- 11 1.08 10 1.09 12 1.09 35 1.42
28 0.300 0.171 0.501- 13 1.12 15 1.13 14 1.13 36 1.42
29 0.195 0.632 0.484- 17 1.10 18 1.11 16 1.11 32 1.90
30 0.216 0.386 0.386- 19 1.09 20 1.10 21 1.10 31 1.86
31 0.262 0.356 0.490- 35 1.65 36 1.69 1 1.72 30 1.86
32 0.289 0.626 0.480- 34 1.66 33 1.69 24 1.81 29 1.90
33 0.314 0.607 0.586- 25 1.43 32 1.69
34 0.324 0.721 0.444- 26 1.42 32 1.66
35 0.219 0.382 0.580- 27 1.42 31 1.65
36 0.267 0.246 0.464- 28 1.42 31 1.69
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)
0.337269310 0.402113020 0.519319330
0.336216160 0.463658300 0.547432910
0.382545580 0.396282070 0.485656210
0.278834380 0.705294160 0.676114230
0.230952280 0.603853170 0.672937440
0.311880580 0.605367620 0.724111290
0.335912500 0.849828190 0.402827650
0.255502300 0.826810990 0.450927530
0.328611730 0.836117230 0.521256870
0.121633550 0.431192040 0.583603410
0.129673360 0.316803850 0.608390310
0.155958650 0.397688490 0.685197880
0.337821470 0.190629630 0.552831890
0.262215210 0.124251770 0.531828330
0.326518140 0.130891640 0.448167940
0.176901900 0.691940810 0.520674180
0.172003520 0.634446160 0.417644340
0.172990680 0.574362660 0.519745080
0.189473910 0.449144350 0.383935620
0.246999560 0.381437330 0.325908460
0.179050470 0.332345670 0.380302990
0.300557350 0.500763830 0.361768030
0.382524050 0.547379940 0.392799870
0.328847200 0.547289550 0.405852770
0.282160780 0.631869010 0.667714750
0.309802290 0.812321970 0.455883310
0.153405660 0.381479420 0.614742980
0.300385310 0.170557680 0.501490880
0.194695330 0.632180220 0.484422890
0.216236620 0.385966940 0.386184010
0.261780160 0.355528220 0.489651640
0.289402000 0.626477800 0.480330260
0.314181870 0.607325490 0.586119310
0.323757770 0.720619810 0.443719400
0.219452110 0.381918820 0.580411750
0.267342000 0.245852480 0.463934990
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)
0.33726931 0.40211302 0.51931933
0.33621616 0.46365830 0.54743291
0.38254558 0.39628207 0.48565621
0.27883438 0.70529416 0.67611423
0.23095228 0.60385317 0.67293744
0.31188058 0.60536762 0.72411129
0.33591250 0.84982819 0.40282765
0.25550230 0.82681099 0.45092753
0.32861173 0.83611723 0.52125687
0.12163355 0.43119204 0.58360341
0.12967336 0.31680385 0.60839031
0.15595865 0.39768849 0.68519788
0.33782147 0.19062963 0.55283189
0.26221521 0.12425177 0.53182833
0.32651814 0.13089164 0.44816794
0.17690190 0.69194081 0.52067418
0.17200352 0.63444616 0.41764434
0.17299068 0.57436266 0.51974508
0.18947391 0.44914435 0.38393562
0.24699956 0.38143733 0.32590846
0.17905047 0.33234567 0.38030299
0.30055735 0.50076383 0.36176803
0.38252405 0.54737994 0.39279987
0.32884720 0.54728955 0.40585277
0.28216078 0.63186901 0.66771475
0.30980229 0.81232197 0.45588331
0.15340566 0.38147942 0.61474298
0.30038531 0.17055768 0.50149088
0.19469533 0.63218022 0.48442289
0.21623662 0.38596694 0.38618401
0.26178016 0.35552822 0.48965164
0.28940200 0.62647780 0.48033026
0.31418187 0.60732549 0.58611931
0.32375777 0.72061981 0.44371940
0.21945211 0.38191882 0.58041175
0.26734200 0.24585248 0.46393499
position of ions in cartesian coordinates (Angst):
6.74538620 6.03169530 7.78978995
6.72432320 6.95487450 8.21149365
7.65091160 5.94423105 7.28484315
5.57668760 10.57941240 10.14171345
4.61904560 9.05779755 10.09406160
6.23761160 9.08051430 10.86166935
6.71825000 12.74742285 6.04241475
5.11004600 12.40216485 6.76391295
6.57223460 12.54175845 7.81885305
2.43267100 6.46788060 8.75405115
2.59346720 4.75205775 9.12585465
3.11917300 5.96532735 10.27796820
6.75642940 2.85944445 8.29247835
5.24430420 1.86377655 7.97742495
6.53036280 1.96337460 6.72251910
3.53803800 10.37911215 7.81011270
3.44007040 9.51669240 6.26466510
3.45981360 8.61543990 7.79617620
3.78947820 6.73716525 5.75903430
4.93999120 5.72155995 4.88862690
3.58100940 4.98518505 5.70454485
6.01114700 7.51145745 5.42652045
7.65048100 8.21069910 5.89199805
6.57694400 8.20934325 6.08779155
5.64321560 9.47803515 10.01572125
6.19604580 12.18482955 6.83824965
3.06811320 5.72219130 9.22114470
6.00770620 2.55836520 7.52236320
3.89390660 9.48270330 7.26634335
4.32473240 5.78950410 5.79276015
5.23560320 5.33292330 7.34477460
5.78804000 9.39716700 7.20495390
6.28363740 9.10988235 8.79178965
6.47515540 10.80929715 6.65579100
4.38904220 5.72878230 8.70617625
5.34684000 3.68778720 6.95902485
--------------------------------------------------------------------------------------------------------
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 1289453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4065. 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 2525
Maximum index for augmentation-charges 4530 (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) : 0.6930030E+03 (-0.2071194E+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 = 6542.70197461
-Hartree energ DENC = -9104.27271692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.67479978
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.01187848
eigenvalues EBANDS = -533.16090534
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 693.00301741 eV
energy without entropy = 692.99113892 energy(sigma->0) = 692.99905791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5802548E+03 (-0.5439771E+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 = 6542.70197461
-Hartree energ DENC = -9104.27271692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.67479978
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.03354456
eigenvalues EBANDS = -1113.37027414
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 112.74822556 eV
energy without entropy = 112.78177012 energy(sigma->0) = 112.75940708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2907276E+03 (-0.2886137E+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 = 6542.70197461
-Hartree energ DENC = -9104.27271692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.67479978
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.02046027
eigenvalues EBANDS = -1404.11094726
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.97936326 eV
energy without entropy = -177.95890300 energy(sigma->0) = -177.97254318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3542384E+02 (-0.3523760E+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 = 6542.70197461
-Hartree energ DENC = -9104.27271692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.67479978
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05627698
eigenvalues EBANDS = -1439.49897163
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.40320434 eV
energy without entropy = -213.34692736 energy(sigma->0) = -213.38444534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.9058866E+00 (-0.9044348E+00)
number of electron 86.9999905 magnetization
augmentation part 4.3319674 magnetization
Broyden mixing:
rms(total) = 0.26663E+01 rms(broyden)= 0.26636E+01
rms(prec ) = 0.28955E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9104.27271692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.67479978
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -1440.40471635
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.30909091 eV
energy without entropy = -214.25267209 energy(sigma->0) = -214.29028464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.1877594E+02 (-0.4685903E+01)
number of electron 86.9999919 magnetization
augmentation part 3.6997484 magnetization
Broyden mixing:
rms(total) = 0.13064E+01 rms(broyden)= 0.13060E+01
rms(prec ) = 0.13816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
1.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9292.87405059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.35873944
PAW double counting = 4250.97626231 -4230.53169123
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1241.53621062
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.53315310 eV
energy without entropy = -195.47673427 energy(sigma->0) = -195.51434683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2583712E+01 (-0.6897965E+00)
number of electron 86.9999921 magnetization
augmentation part 3.5896663 magnetization
Broyden mixing:
rms(total) = 0.63115E+00 rms(broyden)= 0.63101E+00
rms(prec ) = 0.66819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
1.2515 1.7220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9381.40919260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.44848636
PAW double counting = 6097.94168100 -6077.90980037
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1155.09441341
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.94944152 eV
energy without entropy = -192.89302260 energy(sigma->0) = -192.93063522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7348909E+00 (-0.9780909E-01)
number of electron 86.9999920 magnetization
augmentation part 3.6177431 magnetization
Broyden mixing:
rms(total) = 0.18501E+00 rms(broyden)= 0.18497E+00
rms(prec ) = 0.21340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
2.2754 1.1358 1.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9427.11465035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.01136011
PAW double counting = 7143.33658764 -7123.32833388
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1111.19331166
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.21455061 eV
energy without entropy = -192.15813172 energy(sigma->0) = -192.19574432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1663406E+00 (-0.1711783E-01)
number of electron 86.9999920 magnetization
augmentation part 3.5971043 magnetization
Broyden mixing:
rms(total) = 0.58242E-01 rms(broyden)= 0.58205E-01
rms(prec ) = 0.86980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
2.2478 1.0433 1.0433 1.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9456.61845565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.38962631
PAW double counting = 7517.02619541 -7497.06763597
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1082.85173766
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.04821002 eV
energy without entropy = -191.99179114 energy(sigma->0) = -192.02940373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.3177597E-01 (-0.3831583E-02)
number of electron 86.9999920 magnetization
augmentation part 3.5927581 magnetization
Broyden mixing:
rms(total) = 0.36121E-01 rms(broyden)= 0.36109E-01
rms(prec ) = 0.60272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.0317 2.0317 1.0442 1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9468.33795020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.63830902
PAW double counting = 7511.39363778 -7491.39489223
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1071.38933597
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.01643405 eV
energy without entropy = -191.96001518 energy(sigma->0) = -191.99762776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1603741E-01 (-0.1562733E-02)
number of electron 86.9999920 magnetization
augmentation part 3.5955778 magnetization
Broyden mixing:
rms(total) = 0.19257E-01 rms(broyden)= 0.19249E-01
rms(prec ) = 0.38564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
2.5556 2.5556 1.1354 1.1354 1.0469 1.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9480.27043416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80607857
PAW double counting = 7480.69722629 -7460.67141836
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1059.63564653
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00039663 eV
energy without entropy = -191.94397777 energy(sigma->0) = -191.98159035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.7386124E-02 (-0.9378248E-03)
number of electron 86.9999920 magnetization
augmentation part 3.5926737 magnetization
Broyden mixing:
rms(total) = 0.12949E-01 rms(broyden)= 0.12942E-01
rms(prec ) = 0.24679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
3.1453 2.4490 1.0360 1.2268 1.2268 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9491.85093883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99817863
PAW double counting = 7467.35920750 -7447.32632721
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1048.24692817
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.99301051 eV
energy without entropy = -191.93659165 energy(sigma->0) = -191.97420423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.3889674E-02 (-0.7319330E-03)
number of electron 86.9999920 magnetization
augmentation part 3.5886857 magnetization
Broyden mixing:
rms(total) = 0.95095E-02 rms(broyden)= 0.94985E-02
rms(prec ) = 0.16088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
3.9874 2.4796 1.8387 1.3148 1.0110 1.0110 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9499.83146818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09545856
PAW double counting = 7463.66996282 -7443.63688447
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1040.36776648
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.99690018 eV
energy without entropy = -191.94048133 energy(sigma->0) = -191.97809390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7590814E-02 (-0.2586386E-03)
number of electron 86.9999920 magnetization
augmentation part 3.5903743 magnetization
Broyden mixing:
rms(total) = 0.51902E-02 rms(broyden)= 0.51869E-02
rms(prec ) = 0.90167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8129
4.9172 2.4012 2.4012 1.1691 1.1691 1.0609 1.0609 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9504.44174426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09346659
PAW double counting = 7456.28509840 -7436.24315341
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1035.77195589
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00449100 eV
energy without entropy = -191.94807214 energy(sigma->0) = -191.98568471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7263690E-02 (-0.9537631E-04)
number of electron 86.9999920 magnetization
augmentation part 3.5900641 magnetization
Broyden mixing:
rms(total) = 0.37120E-02 rms(broyden)= 0.37106E-02
rms(prec ) = 0.60362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
6.1992 2.8002 2.2959 1.5298 1.1944 1.1944 1.0002 1.0002 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9506.83324993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.10433805
PAW double counting = 7460.85489460 -7440.81350093
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1033.39803405
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.01175469 eV
energy without entropy = -191.95533584 energy(sigma->0) = -191.99294840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1132
total energy-change (2. order) :-0.6951080E-02 (-0.7075583E-04)
number of electron 86.9999920 magnetization
augmentation part 3.5894451 magnetization
Broyden mixing:
rms(total) = 0.21930E-02 rms(broyden)= 0.21915E-02
rms(prec ) = 0.36143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
6.2649 3.2982 2.4102 1.8158 1.2558 1.2558 0.9743 1.0804 1.0804 1.0320
1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9507.75323636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09169767
PAW double counting = 7461.69354664 -7441.65171577
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1032.47279552
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.01870577 eV
energy without entropy = -191.96228692 energy(sigma->0) = -191.99989948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1186
total energy-change (2. order) :-0.4540041E-02 (-0.3882780E-04)
number of electron 86.9999920 magnetization
augmentation part 3.5891399 magnetization
Broyden mixing:
rms(total) = 0.20618E-02 rms(broyden)= 0.20614E-02
rms(prec ) = 0.26868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0328
7.1052 3.7276 2.3266 2.3266 1.0625 1.0625 1.2939 1.2939 1.1224 1.1224
0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.28654974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09012942
PAW double counting = 7465.48418370 -7445.44293381
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.94187295
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02324581 eV
energy without entropy = -191.96682696 energy(sigma->0) = -192.00443953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2015799E-02 (-0.1839041E-04)
number of electron 86.9999920 magnetization
augmentation part 3.5895052 magnetization
Broyden mixing:
rms(total) = 0.78631E-03 rms(broyden)= 0.78508E-03
rms(prec ) = 0.12364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0698
7.3484 4.3414 2.4606 2.4606 1.0668 1.0668 1.3497 1.3497 1.3068 0.9841
0.9841 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.39632958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08264987
PAW double counting = 7464.18922245 -7444.14765044
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.82695148
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02526161 eV
energy without entropy = -191.96884276 energy(sigma->0) = -192.00645533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.9342782E-03 (-0.5427886E-05)
number of electron 86.9999920 magnetization
augmentation part 3.5894981 magnetization
Broyden mixing:
rms(total) = 0.57544E-03 rms(broyden)= 0.57515E-03
rms(prec ) = 0.81191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1004
7.7543 4.7961 2.5934 2.5934 1.7035 1.0649 1.0649 1.4463 1.3189 1.1068
1.1068 1.0025 1.0025 0.8511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.47983455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08261114
PAW double counting = 7464.00086242 -7443.95944973
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.74418274
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02619589 eV
energy without entropy = -191.96977704 energy(sigma->0) = -192.00738960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.4012894E-03 (-0.1836733E-05)
number of electron 86.9999920 magnetization
augmentation part 3.5894828 magnetization
Broyden mixing:
rms(total) = 0.37872E-03 rms(broyden)= 0.37851E-03
rms(prec ) = 0.52344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1082
8.1265 5.0778 2.8919 2.4217 1.8591 1.1113 1.1113 1.4382 1.3135 0.9641
0.9641 1.0788 1.0788 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.50551340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08156438
PAW double counting = 7463.23257544 -7443.19110128
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.71791989
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02659718 eV
energy without entropy = -191.97017833 energy(sigma->0) = -192.00779089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1631608E-03 (-0.4869483E-06)
number of electron 86.9999920 magnetization
augmentation part 3.5894675 magnetization
Broyden mixing:
rms(total) = 0.21226E-03 rms(broyden)= 0.21215E-03
rms(prec ) = 0.32125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1522
8.3276 5.7151 3.0939 2.5194 2.2782 1.0756 1.0756 1.3456 1.3456 1.3668
1.1356 1.1356 1.0616 1.0616 0.9484 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.53322127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08178369
PAW double counting = 7463.22425362 -7443.18279092
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.69058303
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02676034 eV
energy without entropy = -191.97034149 energy(sigma->0) = -192.00795405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1311765E-03 (-0.5076127E-06)
number of electron 86.9999920 magnetization
augmentation part 3.5894386 magnetization
Broyden mixing:
rms(total) = 0.23168E-03 rms(broyden)= 0.23158E-03
rms(prec ) = 0.27719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1278
8.4108 5.8985 3.1609 2.5716 2.2578 1.5553 1.5553 1.1807 1.1807 1.0869
1.0869 1.1727 1.0808 1.0808 0.9306 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.55877813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08171329
PAW double counting = 7463.11524860 -7443.07371800
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.66515485
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02689151 eV
energy without entropy = -191.97047267 energy(sigma->0) = -192.00808523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3407799E-04 (-0.1892193E-06)
number of electron 86.9999920 magnetization
augmentation part 3.5894264 magnetization
Broyden mixing:
rms(total) = 0.13401E-03 rms(broyden)= 0.13380E-03
rms(prec ) = 0.16877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1478
8.4928 6.1840 3.5123 2.6193 2.1666 2.1666 1.4943 1.2712 1.2712 1.0884
1.0884 1.1356 1.1356 1.0464 1.0464 1.0366 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.56663822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08157953
PAW double counting = 7463.13928960 -7443.09771216
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.65724190
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02692559 eV
energy without entropy = -191.97050674 energy(sigma->0) = -192.00811931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.3196102E-04 (-0.1932313E-06)
number of electron 86.9999920 magnetization
augmentation part 3.5894333 magnetization
Broyden mixing:
rms(total) = 0.21412E-03 rms(broyden)= 0.21405E-03
rms(prec ) = 0.23353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1520
8.7931 6.3746 4.0821 2.6988 2.2924 2.2278 1.1411 1.1411 1.3835 1.3835
1.0837 1.0837 1.1626 1.1626 1.0272 1.0272 0.9673 0.9673 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.58040868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08164275
PAW double counting = 7463.17434348 -7443.13277159
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.64356107
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02695755 eV
energy without entropy = -191.97053870 energy(sigma->0) = -192.00815127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5570607E-05 (-0.4690074E-07)
number of electron 86.9999920 magnetization
augmentation part 3.5894333 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6542.70197461
-Hartree energ DENC = -9508.58569558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08171951
PAW double counting = 7463.19005067 -7443.14850940
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1031.63832590
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02696312 eV
energy without entropy = -191.97054427 energy(sigma->0) = -192.00815684
--------------------------------------------------------------------------------------------------------
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 -72.5589 2 -42.8747 3 -42.9879 4 -41.5098 5 -41.4807
6 -41.4597 7 -41.4191 8 -41.4798 9 -41.4377 10 -41.8054
11 -41.7844 12 -41.7251 13 -41.3699 14 -41.2356 15 -41.2791
16 -41.5548 17 -41.4986 18 -41.5142 19 -41.4442 20 -41.4453
21 -41.3300 22 -41.2635 23 -41.4833 24 -57.8406 25 -59.2895
26 -59.2395 27 -59.3432 28 -59.2568 29 -57.7934 30 -57.5476
31 -93.4523 32 -93.1356 33 -79.8475 34 -79.7907 35 -79.9687
36 -79.8059
E-fermi : -3.5804 XC(G=0): -0.9431 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7441 2.00000
2 -24.6652 2.00000
3 -24.3028 2.00000
4 -24.2753 2.00000
5 -20.5029 2.00000
6 -17.1059 2.00000
7 -17.0307 2.00000
8 -16.6134 2.00000
9 -16.4931 2.00000
10 -16.2033 2.00000
11 -16.0429 2.00000
12 -15.4499 2.00000
13 -12.7946 2.00000
14 -12.3745 2.00000
15 -11.7662 2.00000
16 -11.3428 2.00000
17 -11.0419 2.00000
18 -10.8560 2.00000
19 -10.6113 2.00000
20 -10.4690 2.00000
21 -10.4551 2.00000
22 -10.2683 2.00000
23 -10.2269 2.00000
24 -10.1482 2.00000
25 -10.1174 2.00000
26 -9.9887 2.00000
27 -9.7109 2.00000
28 -9.3522 2.00000
29 -9.2068 2.00000
30 -9.0578 2.00000
31 -9.0274 2.00000
32 -8.5507 2.00000
33 -8.2202 2.00000
34 -7.8292 2.00000
35 -7.0476 2.00000
36 -6.7803 2.00000
37 -6.5921 2.00000
38 -6.4517 2.00000
39 -6.2820 2.00000
40 -6.1570 2.00000
41 -6.0822 2.00000
42 -6.0059 2.00000
43 -5.7900 2.00000
44 -3.5807 1.00216
45 -0.6063 -0.00000
46 -0.1446 -0.00000
47 -0.1047 -0.00000
48 0.1099 -0.00000
49 0.1769 -0.00000
50 0.3389 -0.00000
51 0.4550 -0.00000
52 0.5436 -0.00000
53 0.5826 -0.00000
54 0.7170 -0.00000
55 0.7826 -0.00000
56 0.8427 -0.00000
57 0.9144 -0.00000
58 0.9502 -0.00000
59 0.9938 -0.00000
60 1.0203 -0.00000
61 1.0300 -0.00000
62 1.0944 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7441 2.00000
2 -24.6652 2.00000
3 -24.3027 2.00000
4 -24.2752 2.00000
5 -20.5028 2.00000
6 -17.1059 2.00000
7 -17.0306 2.00000
8 -16.6133 2.00000
9 -16.4931 2.00000
10 -16.2033 2.00000
11 -16.0429 2.00000
12 -15.4499 2.00000
13 -12.7946 2.00000
14 -12.3745 2.00000
15 -11.7662 2.00000
16 -11.3427 2.00000
17 -11.0418 2.00000
18 -10.8559 2.00000
19 -10.6112 2.00000
20 -10.4689 2.00000
21 -10.4549 2.00000
22 -10.2681 2.00000
23 -10.2268 2.00000
24 -10.1481 2.00000
25 -10.1173 2.00000
26 -9.9886 2.00000
27 -9.7107 2.00000
28 -9.3521 2.00000
29 -9.2067 2.00000
30 -9.0578 2.00000
31 -9.0274 2.00000
32 -8.5506 2.00000
33 -8.2201 2.00000
34 -7.8291 2.00000
35 -7.0476 2.00000
36 -6.7802 2.00000
37 -6.5919 2.00000
38 -6.4515 2.00000
39 -6.2820 2.00000
40 -6.1568 2.00000
41 -6.0820 2.00000
42 -6.0058 2.00000
43 -5.7898 2.00000
44 -3.5806 1.00145
45 -0.6038 -0.00000
46 -0.1609 -0.00000
47 -0.1032 -0.00000
48 0.0981 -0.00000
49 0.1723 -0.00000
50 0.4565 -0.00000
51 0.4760 -0.00000
52 0.5256 -0.00000
53 0.5486 -0.00000
54 0.6700 -0.00000
55 0.7680 -0.00000
56 0.7832 -0.00000
57 0.8617 -0.00000
58 0.9133 -0.00000
59 0.9711 -0.00000
60 1.0736 -0.00000
61 1.1105 -0.00000
62 1.1507 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7440 2.00000
2 -24.6652 2.00000
3 -24.3027 2.00000
4 -24.2752 2.00000
5 -20.5028 2.00000
6 -17.1056 2.00000
7 -17.0310 2.00000
8 -16.6135 2.00000
9 -16.4930 2.00000
10 -16.2033 2.00000
11 -16.0424 2.00000
12 -15.4503 2.00000
13 -12.7943 2.00000
14 -12.3745 2.00000
15 -11.7654 2.00000
16 -11.3444 2.00000
17 -11.0409 2.00000
18 -10.8556 2.00000
19 -10.6106 2.00000
20 -10.4691 2.00000
21 -10.4570 2.00000
22 -10.2645 2.00000
23 -10.2284 2.00000
24 -10.1461 2.00000
25 -10.1200 2.00000
26 -9.9886 2.00000
27 -9.7107 2.00000
28 -9.3521 2.00000
29 -9.2065 2.00000
30 -9.0564 2.00000
31 -9.0271 2.00000
32 -8.5523 2.00000
33 -8.2198 2.00000
34 -7.8291 2.00000
35 -7.0474 2.00000
36 -6.7798 2.00000
37 -6.5928 2.00000
38 -6.4510 2.00000
39 -6.2819 2.00000
40 -6.1559 2.00000
41 -6.0820 2.00000
42 -6.0066 2.00000
43 -5.7893 2.00000
44 -3.5803 0.99923
45 -0.4971 -0.00000
46 -0.4186 -0.00000
47 -0.0480 -0.00000
48 0.1798 -0.00000
49 0.2483 -0.00000
50 0.4149 -0.00000
51 0.4638 -0.00000
52 0.5002 -0.00000
53 0.5737 -0.00000
54 0.6356 -0.00000
55 0.7425 -0.00000
56 0.7983 -0.00000
57 0.8436 -0.00000
58 0.8669 -0.00000
59 1.0417 -0.00000
60 1.0765 -0.00000
61 1.1025 -0.00000
62 1.1930 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7440 2.00000
2 -24.6652 2.00000
3 -24.3027 2.00000
4 -24.2751 2.00000
5 -20.5028 2.00000
6 -17.1059 2.00000
7 -17.0306 2.00000
8 -16.6134 2.00000
9 -16.4931 2.00000
10 -16.2032 2.00000
11 -16.0428 2.00000
12 -15.4498 2.00000
13 -12.7945 2.00000
14 -12.3744 2.00000
15 -11.7662 2.00000
16 -11.3427 2.00000
17 -11.0418 2.00000
18 -10.8559 2.00000
19 -10.6111 2.00000
20 -10.4689 2.00000
21 -10.4549 2.00000
22 -10.2681 2.00000
23 -10.2268 2.00000
24 -10.1480 2.00000
25 -10.1172 2.00000
26 -9.9886 2.00000
27 -9.7108 2.00000
28 -9.3520 2.00000
29 -9.2067 2.00000
30 -9.0577 2.00000
31 -9.0273 2.00000
32 -8.5506 2.00000
33 -8.2201 2.00000
34 -7.8290 2.00000
35 -7.0475 2.00000
36 -6.7801 2.00000
37 -6.5920 2.00000
38 -6.4515 2.00000
39 -6.2818 2.00000
40 -6.1569 2.00000
41 -6.0819 2.00000
42 -6.0058 2.00000
43 -5.7897 2.00000
44 -3.5806 1.00103
45 -0.5817 -0.00000
46 -0.1624 -0.00000
47 -0.1156 -0.00000
48 0.0747 -0.00000
49 0.1349 -0.00000
50 0.4072 -0.00000
51 0.4846 -0.00000
52 0.5544 -0.00000
53 0.5633 -0.00000
54 0.6276 -0.00000
55 0.6491 -0.00000
56 0.7244 -0.00000
57 0.9343 -0.00000
58 1.0109 -0.00000
59 1.0280 -0.00000
60 1.1019 -0.00000
61 1.1290 -0.00000
62 1.1840 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7440 2.00000
2 -24.6651 2.00000
3 -24.3027 2.00000
4 -24.2751 2.00000
5 -20.5028 2.00000
6 -17.1056 2.00000
7 -17.0310 2.00000
8 -16.6135 2.00000
9 -16.4930 2.00000
10 -16.2033 2.00000
11 -16.0424 2.00000
12 -15.4502 2.00000
13 -12.7943 2.00000
14 -12.3745 2.00000
15 -11.7653 2.00000
16 -11.3443 2.00000
17 -11.0408 2.00000
18 -10.8555 2.00000
19 -10.6106 2.00000
20 -10.4691 2.00000
21 -10.4569 2.00000
22 -10.2645 2.00000
23 -10.2284 2.00000
24 -10.1460 2.00000
25 -10.1199 2.00000
26 -9.9886 2.00000
27 -9.7106 2.00000
28 -9.3521 2.00000
29 -9.2065 2.00000
30 -9.0564 2.00000
31 -9.0270 2.00000
32 -8.5522 2.00000
33 -8.2198 2.00000
34 -7.8291 2.00000
35 -7.0473 2.00000
36 -6.7797 2.00000
37 -6.5928 2.00000
38 -6.4510 2.00000
39 -6.2819 2.00000
40 -6.1559 2.00000
41 -6.0819 2.00000
42 -6.0065 2.00000
43 -5.7893 2.00000
44 -3.5803 0.99900
45 -0.4949 -0.00000
46 -0.4163 -0.00000
47 -0.0661 -0.00000
48 0.1684 -0.00000
49 0.2152 -0.00000
50 0.4289 -0.00000
51 0.5513 -0.00000
52 0.5727 -0.00000
53 0.5993 -0.00000
54 0.6639 -0.00000
55 0.6917 -0.00000
56 0.7610 -0.00000
57 0.8240 -0.00000
58 0.8646 -0.00000
59 0.9640 -0.00000
60 1.0273 -0.00000
61 1.0613 -0.00000
62 1.1174 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7440 2.00000
2 -24.6651 2.00000
3 -24.3027 2.00000
4 -24.2751 2.00000
5 -20.5028 2.00000
6 -17.1059 2.00000
7 -17.0306 2.00000
8 -16.6133 2.00000
9 -16.4931 2.00000
10 -16.2032 2.00000
11 -16.0428 2.00000
12 -15.4498 2.00000
13 -12.7945 2.00000
14 -12.3744 2.00000
15 -11.7661 2.00000
16 -11.3427 2.00000
17 -11.0417 2.00000
18 -10.8559 2.00000
19 -10.6111 2.00000
20 -10.4688 2.00000
21 -10.4550 2.00000
22 -10.2681 2.00000
23 -10.2267 2.00000
24 -10.1480 2.00000
25 -10.1172 2.00000
26 -9.9886 2.00000
27 -9.7107 2.00000
28 -9.3520 2.00000
29 -9.2066 2.00000
30 -9.0577 2.00000
31 -9.0273 2.00000
32 -8.5506 2.00000
33 -8.2200 2.00000
34 -7.8290 2.00000
35 -7.0474 2.00000
36 -6.7800 2.00000
37 -6.5919 2.00000
38 -6.4514 2.00000
39 -6.2817 2.00000
40 -6.1568 2.00000
41 -6.0819 2.00000
42 -6.0057 2.00000
43 -5.7896 2.00000
44 -3.5805 1.00041
45 -0.5796 -0.00000
46 -0.1674 -0.00000
47 -0.1175 -0.00000
48 0.0697 -0.00000
49 0.1286 -0.00000
50 0.3775 -0.00000
51 0.5032 -0.00000
52 0.5695 -0.00000
53 0.5966 -0.00000
54 0.6467 -0.00000
55 0.6951 -0.00000
56 0.7733 -0.00000
57 0.8643 -0.00000
58 0.9783 -0.00000
59 1.0329 -0.00000
60 1.0604 -0.00000
61 1.0908 -0.00000
62 1.1251 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.3027 2.00000
4 -24.2751 2.00000
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6 -17.1056 2.00000
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12 -15.4502 2.00000
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14 -12.3745 2.00000
15 -11.7653 2.00000
16 -11.3444 2.00000
17 -11.0408 2.00000
18 -10.8555 2.00000
19 -10.6106 2.00000
20 -10.4691 2.00000
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22 -10.2645 2.00000
23 -10.2283 2.00000
24 -10.1460 2.00000
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26 -9.9886 2.00000
27 -9.7107 2.00000
28 -9.3521 2.00000
29 -9.2065 2.00000
30 -9.0565 2.00000
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34 -7.8290 2.00000
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39 -6.2818 2.00000
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43 -5.7892 2.00000
44 -3.5802 0.99837
45 -0.4706 -0.00000
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58 0.8371 -0.00000
59 0.9852 -0.00000
60 1.0017 -0.00000
61 1.1539 -0.00000
62 1.2506 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7440 2.00000
2 -24.6651 2.00000
3 -24.3027 2.00000
4 -24.2751 2.00000
5 -20.5028 2.00000
6 -17.1056 2.00000
7 -17.0310 2.00000
8 -16.6135 2.00000
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12 -15.4502 2.00000
13 -12.7943 2.00000
14 -12.3745 2.00000
15 -11.7653 2.00000
16 -11.3444 2.00000
17 -11.0408 2.00000
18 -10.8555 2.00000
19 -10.6106 2.00000
20 -10.4690 2.00000
21 -10.4569 2.00000
22 -10.2644 2.00000
23 -10.2284 2.00000
24 -10.1459 2.00000
25 -10.1200 2.00000
26 -9.9885 2.00000
27 -9.7107 2.00000
28 -9.3520 2.00000
29 -9.2065 2.00000
30 -9.0564 2.00000
31 -9.0270 2.00000
32 -8.5522 2.00000
33 -8.2197 2.00000
34 -7.8290 2.00000
35 -7.0474 2.00000
36 -6.7797 2.00000
37 -6.5926 2.00000
38 -6.4509 2.00000
39 -6.2818 2.00000
40 -6.1557 2.00000
41 -6.0818 2.00000
42 -6.0065 2.00000
43 -5.7892 2.00000
44 -3.5802 0.99836
45 -0.4688 -0.00000
46 -0.3990 -0.00000
47 -0.0885 -0.00000
48 0.0747 -0.00000
49 0.2405 -0.00000
50 0.2766 -0.00000
51 0.4641 -0.00000
52 0.6106 -0.00000
53 0.6532 -0.00000
54 0.6829 -0.00000
55 0.7806 -0.00000
56 0.8148 -0.00000
57 0.8659 -0.00000
58 0.9290 -0.00000
59 0.9681 -0.00000
60 1.0082 -0.00000
61 1.1734 -0.00000
62 1.1811 -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
13.815 16.587 -0.002 0.001 0.000 -0.008 0.004 -0.001
16.587 19.917 -0.003 0.001 0.000 -0.010 0.006 -0.001
-0.002 -0.003 -7.151 -0.028 -0.006 -9.877 -0.045 -0.009
0.001 0.001 -0.028 -7.123 0.016 -0.045 -9.834 0.025
0.000 0.000 -0.006 0.016 -7.166 -0.009 0.025 -9.901
-0.008 -0.010 -9.877 -0.045 -0.009 -12.987 -0.069 -0.014
0.004 0.006 -0.045 -9.834 0.025 -0.069 -12.919 0.039
-0.001 -0.001 -0.009 0.025 -9.901 -0.014 0.039 -13.024
total augmentation occupancy for first ion, spin component: 1
7.888 -3.673 0.474 -0.276 0.123 -0.144 0.078 -0.043
-3.673 1.780 -0.390 0.257 -0.119 0.091 -0.051 0.026
0.474 -0.390 2.358 0.223 0.065 -0.407 -0.130 -0.027
-0.276 0.257 0.223 2.135 -0.112 -0.129 -0.286 0.075
0.123 -0.119 0.065 -0.112 2.458 -0.028 0.075 -0.476
-0.144 0.091 -0.407 -0.129 -0.028 0.078 0.032 0.006
0.078 -0.051 -0.130 -0.286 0.075 0.032 0.047 -0.020
-0.043 0.026 -0.027 0.075 -0.476 0.006 -0.020 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 -1159.48589 5896.11015 1806.07488 161.20159 67.14499 -463.13221
Hartree -25.97707 6638.66360 2895.90562 191.46425 10.88591 -327.19820
E(xc) -341.20175 -340.60801 -341.42188 -0.13581 0.25327 -0.44660
Local 284.81783-13413.68172 -5608.25384 -359.96262 -64.20405 767.67522
n-local -132.61805 -133.46874 -133.75674 -2.59824 1.84396 -2.74195
augment 18.58772 17.45300 18.46685 0.97974 -0.40733 1.24060
Kinetic 1341.72274 1323.23687 1349.27986 8.59631 -17.11168 26.33351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8060041 -5.9463692 -7.3567647 -0.4547815 -1.5949326 1.7303700
in kB -2.7792451 -2.1171418 -2.6192981 -0.1619201 -0.5678589 0.6160799
external PRESSURE = -2.5052283 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
-----------------------------------------------------------------------------------------------
-.224E+03 0.685E+02 -.520E+02 0.221E+03 -.782E+02 0.597E+02 0.386E+01 0.932E+01 -.824E+01 0.321E-03 -.150E-04 0.730E-04
-.395E+02 -.411E+02 -.439E+02 0.392E+02 0.480E+02 0.474E+02 0.123E+00 -.671E+01 -.309E+01 0.457E-04 -.564E-05 0.296E-04
-.102E+03 0.180E+02 0.317E+02 0.107E+03 -.188E+02 -.346E+02 -.589E+01 0.525E+00 0.316E+01 0.677E-04 -.309E-06 -.102E-04
0.618E+01 -.727E+02 -.458E+02 -.646E+01 0.779E+02 0.463E+02 0.320E+00 -.538E+01 -.685E+00 -.236E-04 0.619E-04 0.620E-04
0.639E+02 0.586E+01 -.479E+02 -.688E+02 -.789E+01 0.483E+02 0.502E+01 0.208E+01 -.435E+00 -.585E-04 0.144E-05 0.551E-04
-.360E+02 0.101E+02 -.820E+02 0.389E+02 -.120E+02 0.860E+02 -.296E+01 0.198E+01 -.424E+01 0.105E-04 -.921E-05 0.811E-04
-.357E+02 -.535E+02 0.520E+02 0.382E+02 0.563E+02 -.559E+02 -.263E+01 -.282E+01 0.401E+01 0.391E-05 -.786E-04 -.674E-04
0.617E+02 -.441E+02 0.119E+02 -.668E+02 0.452E+02 -.123E+02 0.531E+01 -.110E+01 0.395E+00 -.107E-04 -.696E-04 -.347E-04
-.291E+02 -.494E+02 -.525E+02 0.309E+02 0.511E+02 0.572E+02 -.188E+01 -.177E+01 -.480E+01 0.810E-05 -.752E-04 0.303E-04
0.794E+02 -.342E+02 0.670E+01 -.831E+02 0.386E+02 -.958E+01 0.345E+01 -.398E+01 0.244E+01 -.381E-04 0.461E-04 -.106E-04
0.648E+02 0.628E+02 -.154E+02 -.676E+02 -.686E+02 0.148E+02 0.259E+01 0.523E+01 0.470E+00 -.688E-05 -.725E-05 0.958E-05
0.298E+02 -.564E+01 -.851E+02 -.295E+02 0.703E+01 0.913E+02 -.263E+00 -.131E+01 -.571E+01 0.246E-04 0.235E-04 0.517E-04
-.594E+02 0.163E+02 -.508E+02 0.628E+02 -.150E+02 0.544E+02 -.364E+01 -.146E+01 -.373E+01 -.105E-04 0.520E-04 0.184E-04
0.343E+02 0.600E+02 -.306E+02 -.373E+02 -.627E+02 0.325E+02 0.352E+01 0.322E+01 -.207E+01 -.923E-05 0.329E-04 -.591E-07
-.414E+02 0.514E+02 0.424E+02 0.435E+02 -.537E+02 -.457E+02 -.243E+01 0.282E+01 0.370E+01 -.276E-04 0.417E-04 -.569E-04
0.569E+02 -.589E+02 -.247E+02 -.585E+02 0.630E+02 0.272E+02 0.177E+01 -.424E+01 -.257E+01 0.428E-06 -.157E-04 0.106E-04
0.574E+02 -.157E+02 0.635E+02 -.596E+02 0.159E+02 -.685E+02 0.225E+01 -.171E+00 0.490E+01 -.564E-05 0.748E-05 -.881E-05
0.626E+02 0.211E+02 -.208E+02 -.646E+02 -.252E+02 0.232E+02 0.212E+01 0.415E+01 -.254E+01 -.183E-04 0.173E-04 0.119E-04
0.552E+02 -.396E+02 0.369E+02 -.580E+02 0.448E+02 -.370E+02 0.277E+01 -.481E+01 0.233E+00 -.801E-05 -.567E-05 -.121E-04
-.182E+02 0.105E+02 0.834E+02 0.213E+02 -.109E+02 -.880E+02 -.299E+01 0.373E+00 0.453E+01 0.142E-04 -.192E-04 -.186E-04
0.668E+02 0.448E+02 0.390E+02 -.706E+02 -.488E+02 -.397E+02 0.362E+01 0.399E+01 0.479E+00 0.162E-04 0.171E-05 -.149E-04
0.576E+01 0.204E+02 0.696E+02 -.801E+01 -.231E+02 -.723E+02 0.267E+01 0.332E+01 0.314E+01 0.118E-04 -.903E-05 -.347E-04
-.831E+02 -.815E-01 0.373E+02 0.887E+02 0.229E+00 -.383E+02 -.551E+01 -.236E-01 0.104E+01 0.485E-04 0.854E-06 -.147E-04
-.101E+03 0.226E+01 0.147E+03 0.995E+02 -.944E+00 -.146E+03 0.115E+01 -.209E+01 -.202E+01 0.119E-03 0.631E-04 -.782E-04
0.322E+02 -.773E+02 -.236E+03 -.349E+02 0.786E+02 0.241E+03 0.263E+01 -.137E+01 -.552E+01 -.272E-03 0.185E-03 0.597E-03
-.967E+01 -.210E+03 0.208E+02 0.863E+01 0.216E+03 -.201E+02 0.945E+00 -.627E+01 -.640E+00 0.193E-03 -.108E-02 -.223E-03
0.228E+03 0.349E+02 -.127E+03 -.234E+03 -.350E+02 0.129E+03 0.639E+01 0.671E-01 -.271E+01 0.602E-04 0.823E-04 0.565E-04
-.886E+02 0.189E+03 -.445E+02 0.916E+02 -.194E+03 0.473E+02 -.303E+01 0.490E+01 -.255E+01 -.232E-03 0.398E-03 -.227E-03
0.165E+03 -.640E+02 0.374E+02 -.162E+03 0.637E+02 -.378E+02 -.323E+01 0.328E+00 0.312E+00 -.192E-04 0.655E-04 0.155E-04
0.941E+02 0.139E+02 0.159E+03 -.924E+02 -.138E+02 -.157E+03 -.204E+01 -.267E+00 -.266E+01 0.278E-04 -.512E-04 -.401E-04
-.722E+01 0.390E+02 0.541E+02 0.631E+01 -.367E+02 -.571E+02 0.684E+00 -.322E+01 0.292E+01 0.451E-04 -.176E-03 -.958E-04
0.206E+02 -.173E+02 0.683E+02 -.220E+02 0.161E+02 -.707E+02 0.130E+01 0.190E+01 0.288E+01 0.978E-04 0.481E-03 -.463E-03
-.194E+03 -.162E+02 -.126E+03 0.221E+03 0.150E+01 0.121E+03 -.271E+02 0.147E+02 0.455E+01 -.921E-04 0.132E-03 0.363E-03
-.161E+03 -.925E+02 0.150E+03 0.183E+03 0.794E+02 -.167E+03 -.226E+02 0.132E+02 0.170E+02 0.143E-03 0.194E-03 -.265E-03
0.422E+02 0.459E+02 -.174E+03 -.193E+02 -.373E+02 0.188E+03 -.229E+02 -.865E+01 -.139E+02 -.218E-03 0.795E-04 0.345E-03
0.412E+02 0.163E+03 0.134E+03 -.591E+02 -.161E+03 -.159E+03 0.181E+02 -.115E+01 0.251E+02 0.165E-03 -.372E-03 -.144E-03
-----------------------------------------------------------------------------------------------
0.385E+02 -.152E+02 -.131E+02 0.711E-13 -.284E-13 -.142E-12 -.385E+02 0.153E+02 0.131E+02 0.372E-03 -.225E-04 -.771E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.74539 6.03170 7.78979 1.158650 -0.372814 -0.595683
6.72432 6.95487 8.21149 -0.118383 0.229552 0.420630
7.65091 5.94423 7.28484 -0.977068 -0.204067 0.263148
5.57669 10.57941 10.14171 0.038871 -0.172220 -0.116635
4.61905 9.05780 10.09406 0.171165 0.047823 -0.081354
6.23761 9.08051 10.86167 -0.068698 0.037666 -0.248012
6.71825 12.74742 6.04241 -0.088930 -0.045867 0.119675
5.11005 12.40216 6.76391 0.161666 -0.005438 0.048553
6.57223 12.54176 7.81885 -0.087637 -0.031331 -0.113437
2.43267 6.46788 8.75405 -0.271048 0.403682 -0.438383
2.59347 4.75206 9.12585 -0.225793 -0.570064 -0.135864
3.11917 5.96533 10.27797 0.090882 0.084816 0.512770
6.75643 2.85944 8.29248 -0.279026 -0.211752 -0.221725
5.24430 1.86378 7.97742 0.509538 0.506190 -0.134768
6.53036 1.96337 6.72252 -0.277637 0.544690 0.362112
3.53804 10.37911 7.81011 0.171981 -0.081122 -0.090659
3.44007 9.51669 6.26467 0.042111 0.007417 -0.030151
3.45981 8.61544 7.79618 0.153116 0.036719 -0.082056
3.78948 6.73717 5.75903 -0.052597 0.318888 0.168041
4.93999 5.72156 4.88863 0.174227 -0.052558 -0.036012
3.58101 4.98519 5.70454 -0.186906 -0.023815 -0.124086
6.01115 7.51146 5.42652 0.417885 0.637558 0.488232
7.65048 8.21070 5.89200 0.071243 0.123110 0.052529
6.57694 8.20934 6.08779 -0.536200 -0.773533 -0.650173
5.64322 9.47804 10.01572 -0.021314 -0.003666 0.018668
6.19605 12.18483 6.83825 -0.094372 0.040569 0.060797
3.06811 5.72219 9.22114 0.590561 -0.087068 -0.232652
6.00771 2.55837 7.52236 -0.049200 -0.338815 0.219692
3.89391 9.48270 7.26634 0.012009 -0.004790 -0.060588
4.32473 5.78950 5.79276 -0.315248 -0.190554 -0.156533
5.23560 5.33292 7.34477 -0.221682 -1.013264 -0.017469
5.78804 9.39717 7.20495 -0.138751 0.663525 0.491241
6.28364 9.10988 8.79179 0.011716 -0.053171 -0.074047
6.47516 10.80930 6.65579 -0.036137 0.036027 0.039778
4.38904 5.72878 8.70618 0.035739 -0.000610 0.065041
5.34684 3.68779 6.95902 0.235271 0.518285 0.309377
-----------------------------------------------------------------------------------
total drift: 0.003892 0.019492 -0.005225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.0269631229 eV
energy without entropy= -191.9705442748 energy(sigma->0) = -192.00815684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %