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 0.341 0.396 0.527- 3 1.02 2 1.03 31 1.74
2 0.340 0.457 0.558- 1 1.03
3 0.385 0.393 0.495- 1 1.02
4 0.279 0.705 0.672- 25 1.11
5 0.232 0.603 0.674- 25 1.11
6 0.314 0.608 0.723- 25 1.11
7 0.338 0.843 0.401- 26 1.10
8 0.258 0.823 0.451- 26 1.11
9 0.332 0.827 0.519- 26 1.11
10 0.122 0.431 0.579- 27 1.09
11 0.132 0.317 0.600- 27 1.08
12 0.153 0.396 0.681- 27 1.09
13 0.337 0.205 0.554- 28 1.11
14 0.270 0.127 0.526- 28 1.12
15 0.335 0.148 0.447- 28 1.12
16 0.176 0.693 0.522- 29 1.11
17 0.170 0.635 0.419- 29 1.10
18 0.170 0.576 0.522- 29 1.10
19 0.187 0.454 0.386- 30 1.09
20 0.242 0.384 0.325- 30 1.10
21 0.177 0.336 0.388- 30 1.10
22 0.294 0.509 0.352- 24 1.10
23 0.376 0.528 0.401- 24 1.09
24 0.322 0.540 0.406- 23 1.09 22 1.10 32 1.82
25 0.283 0.632 0.667- 6 1.11 5 1.11 4 1.11 33 1.43
26 0.312 0.806 0.454- 7 1.10 9 1.11 8 1.11 34 1.42
27 0.154 0.382 0.610- 11 1.08 10 1.09 12 1.09 35 1.41
28 0.304 0.180 0.499- 13 1.11 15 1.12 14 1.12 36 1.42
29 0.193 0.632 0.486- 17 1.10 18 1.10 16 1.11 32 1.89
30 0.214 0.390 0.388- 19 1.09 20 1.10 21 1.10 31 1.88
31 0.263 0.360 0.490- 35 1.65 36 1.69 1 1.74 30 1.88
32 0.287 0.622 0.481- 34 1.66 33 1.68 24 1.82 29 1.89
33 0.314 0.604 0.585- 25 1.43 32 1.68
34 0.322 0.714 0.440- 26 1.42 32 1.66
35 0.220 0.387 0.580- 27 1.41 31 1.65
36 0.265 0.250 0.463- 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)
0.341026940 0.396106400 0.527407220
0.339522520 0.457385430 0.558040760
0.385350330 0.393365230 0.494523010
0.279091300 0.705130750 0.672472400
0.232249890 0.602817140 0.674044430
0.313825360 0.607594850 0.723207160
0.338020850 0.842700730 0.400961700
0.257702010 0.823277000 0.451173820
0.332246510 0.827028030 0.519439280
0.121655930 0.431237300 0.578807880
0.131937640 0.316728510 0.600048550
0.153264910 0.395583150 0.681412430
0.337117400 0.205367270 0.553593560
0.270077160 0.126703530 0.525976060
0.335461280 0.148309320 0.447048730
0.175871050 0.693263860 0.521663510
0.170252020 0.634568930 0.419383320
0.169985280 0.575582900 0.522113370
0.187004540 0.453528740 0.386199480
0.241995100 0.383655070 0.325141840
0.177264470 0.336085240 0.387843810
0.293591700 0.508639800 0.351691670
0.375830890 0.527722820 0.400858530
0.322039200 0.539819290 0.405829230
0.283026750 0.631556910 0.666812350
0.311593360 0.805972340 0.454155450
0.153698350 0.382063040 0.610276000
0.303988590 0.180246740 0.499469610
0.192628940 0.632466770 0.486398000
0.214346040 0.390425420 0.388029420
0.263306590 0.359581670 0.490499210
0.286832970 0.622438820 0.480863630
0.314101730 0.604493570 0.585395810
0.322389830 0.713740300 0.439777980
0.220397510 0.386684320 0.580413960
0.264800780 0.250119100 0.462867550
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)
0.34102694 0.39610640 0.52740722
0.33952252 0.45738543 0.55804076
0.38535033 0.39336523 0.49452301
0.27909130 0.70513075 0.67247240
0.23224989 0.60281714 0.67404443
0.31382536 0.60759485 0.72320716
0.33802085 0.84270073 0.40096170
0.25770201 0.82327700 0.45117382
0.33224651 0.82702803 0.51943928
0.12165593 0.43123730 0.57880788
0.13193764 0.31672851 0.60004855
0.15326491 0.39558315 0.68141243
0.33711740 0.20536727 0.55359356
0.27007716 0.12670353 0.52597606
0.33546128 0.14830932 0.44704873
0.17587105 0.69326386 0.52166351
0.17025202 0.63456893 0.41938332
0.16998528 0.57558290 0.52211337
0.18700454 0.45352874 0.38619948
0.24199510 0.38365507 0.32514184
0.17726447 0.33608524 0.38784381
0.29359170 0.50863980 0.35169167
0.37583089 0.52772282 0.40085853
0.32203920 0.53981929 0.40582923
0.28302675 0.63155691 0.66681235
0.31159336 0.80597234 0.45415545
0.15369835 0.38206304 0.61027600
0.30398859 0.18024674 0.49946961
0.19262894 0.63246677 0.48639800
0.21434604 0.39042542 0.38802942
0.26330659 0.35958167 0.49049921
0.28683297 0.62243882 0.48086363
0.31410173 0.60449357 0.58539581
0.32238983 0.71374030 0.43977798
0.22039751 0.38668432 0.58041396
0.26480078 0.25011910 0.46286755
position of ions in cartesian coordinates (Angst):
6.82053880 5.94159600 7.91110830
6.79045040 6.86078145 8.37061140
7.70700660 5.90047845 7.41784515
5.58182600 10.57696125 10.08708600
4.64499780 9.04225710 10.11066645
6.27650720 9.11392275 10.84810740
6.76041700 12.64051095 6.01442550
5.15404020 12.34915500 6.76760730
6.64493020 12.40542045 7.79158920
2.43311860 6.46855950 8.68211820
2.63875280 4.75092765 9.00072825
3.06529820 5.93374725 10.22118645
6.74234800 3.08050905 8.30390340
5.40154320 1.90055295 7.88964090
6.70922560 2.22463980 6.70573095
3.51742100 10.39895790 7.82495265
3.40504040 9.51853395 6.29074980
3.39970560 8.63374350 7.83170055
3.74009080 6.80293110 5.79299220
4.83990200 5.75482605 4.87712760
3.54528940 5.04127860 5.81765715
5.87183400 7.62959700 5.27537505
7.51661780 7.91584230 6.01287795
6.44078400 8.09728935 6.08743845
5.66053500 9.47335365 10.00218525
6.23186720 12.08958510 6.81233175
3.07396700 5.73094560 9.15414000
6.07977180 2.70370110 7.49204415
3.85257880 9.48700155 7.29597000
4.28692080 5.85638130 5.82044130
5.26613180 5.39372505 7.35748815
5.73665940 9.33658230 7.21295445
6.28203460 9.06740355 8.78093715
6.44779660 10.70610450 6.59666970
4.40795020 5.80026480 8.70620940
5.29601560 3.75178650 6.94301325
--------------------------------------------------------------------------------------------------------
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 1289463. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4075. 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 2538
Maximum index for augmentation-charges 4531 (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) : 0.6942216E+03 (-0.2072233E+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 = 6623.98693336
-Hartree energ DENC = -9183.76745937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.86380729
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.01307605
eigenvalues EBANDS = -533.92270484
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 694.22163928 eV
energy without entropy = 694.20856323 energy(sigma->0) = 694.21728060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5809465E+03 (-0.5441698E+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 = 6623.98693336
-Hartree energ DENC = -9183.76745937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.86380729
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.02417344
eigenvalues EBANDS = -1114.83195790
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.27513673 eV
energy without entropy = 113.29931017 energy(sigma->0) = 113.28319454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2908062E+03 (-0.2890734E+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 = 6623.98693336
-Hartree energ DENC = -9183.76745937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.86380729
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.02767336
eigenvalues EBANDS = -1405.63467001
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.53107530 eV
energy without entropy = -177.50340194 energy(sigma->0) = -177.52185085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3585311E+02 (-0.3566907E+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 = 6623.98693336
-Hartree energ DENC = -9183.76745937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.86380729
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05632960
eigenvalues EBANDS = -1441.45912823
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.38418976 eV
energy without entropy = -213.32786016 energy(sigma->0) = -213.36541323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.9148293E+00 (-0.9131452E+00)
number of electron 86.9999943 magnetization
augmentation part 4.3296529 magnetization
Broyden mixing:
rms(total) = 0.26685E+01 rms(broyden)= 0.26658E+01
rms(prec ) = 0.28978E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9183.76745937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.86380729
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1442.37386819
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.29901901 eV
energy without entropy = -214.24260012 energy(sigma->0) = -214.28021271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1877651E+02 (-0.4674689E+01)
number of electron 86.9999948 magnetization
augmentation part 3.6969794 magnetization
Broyden mixing:
rms(total) = 0.13120E+01 rms(broyden)= 0.13116E+01
rms(prec ) = 0.13872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
1.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9372.13193111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.54654341
PAW double counting = 4248.18518918 -4227.72817951
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1243.75288666
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.52250823 eV
energy without entropy = -195.46608953 energy(sigma->0) = -195.50370200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2582371E+01 (-0.6876221E+00)
number of electron 86.9999948 magnetization
augmentation part 3.5873224 magnetization
Broyden mixing:
rms(total) = 0.63219E+00 rms(broyden)= 0.63204E+00
rms(prec ) = 0.66944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
1.2432 1.7069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9460.83039077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.62239207
PAW double counting = 6098.75856911 -6078.70643978
entropy T*S EENTRO = -0.05641858
eigenvalues EBANDS = -1157.14302434
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.94013712 eV
energy without entropy = -192.88371854 energy(sigma->0) = -192.92133092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7355813E+00 (-0.9667216E-01)
number of electron 86.9999948 magnetization
augmentation part 3.6146984 magnetization
Broyden mixing:
rms(total) = 0.19096E+00 rms(broyden)= 0.19093E+00
rms(prec ) = 0.21937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.2764 1.1196 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9506.37105207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.16425449
PAW double counting = 7126.31109382 -7106.28194239
entropy T*S EENTRO = -0.05641840
eigenvalues EBANDS = -1113.38566649
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.20455586 eV
energy without entropy = -192.14813747 energy(sigma->0) = -192.18574973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1731846E+00 (-0.1749148E-01)
number of electron 86.9999948 magnetization
augmentation part 3.5950885 magnetization
Broyden mixing:
rms(total) = 0.58727E-01 rms(broyden)= 0.58692E-01
rms(prec ) = 0.87709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.2475 1.0390 1.0390 1.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9536.51416412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.56770769
PAW double counting = 7512.36306123 -7492.38218454
entropy T*S EENTRO = -0.05641828
eigenvalues EBANDS = -1084.42454839
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.03137125 eV
energy without entropy = -191.97495296 energy(sigma->0) = -192.01256515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.3249374E-01 (-0.4021971E-02)
number of electron 86.9999948 magnetization
augmentation part 3.5902576 magnetization
Broyden mixing:
rms(total) = 0.36864E-01 rms(broyden)= 0.36851E-01
rms(prec ) = 0.61040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
2.0093 2.0093 1.0306 1.1911 1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9548.42655352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.81948888
PAW double counting = 7506.04451412 -7486.02549216
entropy T*S EENTRO = -0.05641823
eigenvalues EBANDS = -1072.76959177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.99887751 eV
energy without entropy = -191.94245928 energy(sigma->0) = -191.98007143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.1607183E-01 (-0.1507133E-02)
number of electron 86.9999948 magnetization
augmentation part 3.5932887 magnetization
Broyden mixing:
rms(total) = 0.19689E-01 rms(broyden)= 0.19682E-01
rms(prec ) = 0.39512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
2.5439 2.5439 1.1369 1.1369 1.0416 1.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9560.01180565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98168970
PAW double counting = 7477.31297630 -7457.26697867
entropy T*S EENTRO = -0.05641818
eigenvalues EBANDS = -1061.35744434
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.98280567 eV
energy without entropy = -191.92638750 energy(sigma->0) = -191.96399962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.7882813E-02 (-0.9685864E-03)
number of electron 86.9999948 magnetization
augmentation part 3.5906834 magnetization
Broyden mixing:
rms(total) = 0.13362E-01 rms(broyden)= 0.13357E-01
rms(prec ) = 0.25208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
3.1040 2.4623 1.0368 1.1434 1.1434 1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9572.08840592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17871142
PAW double counting = 7462.44449913 -7442.39044081
entropy T*S EENTRO = -0.05641812
eigenvalues EBANDS = -1049.47804372
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.97492286 eV
energy without entropy = -191.91850474 energy(sigma->0) = -191.95611682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3569577E-02 (-0.8002905E-03)
number of electron 86.9999948 magnetization
augmentation part 3.5863425 magnetization
Broyden mixing:
rms(total) = 0.98645E-02 rms(broyden)= 0.98527E-02
rms(prec ) = 0.16550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
3.9069 2.4630 1.7805 1.3598 1.0064 1.0064 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9580.17377086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28023589
PAW double counting = 7458.58058534 -7438.52696176
entropy T*S EENTRO = -0.05641810
eigenvalues EBANDS = -1041.49733811
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.97849244 eV
energy without entropy = -191.92207433 energy(sigma->0) = -191.95968640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.7499594E-02 (-0.2536296E-03)
number of electron 86.9999948 magnetization
augmentation part 3.5880441 magnetization
Broyden mixing:
rms(total) = 0.52045E-02 rms(broyden)= 0.52011E-02
rms(prec ) = 0.92348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8090
4.8571 2.3936 2.3936 1.2131 1.2131 1.0377 1.0377 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9584.84871240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28092843
PAW double counting = 7452.12813695 -7432.06469728
entropy T*S EENTRO = -0.05641811
eigenvalues EBANDS = -1036.84040479
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.98599203 eV
energy without entropy = -191.92957392 energy(sigma->0) = -191.96718599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1186
total energy-change (2. order) :-0.7405918E-02 (-0.1049380E-03)
number of electron 86.9999948 magnetization
augmentation part 3.5878156 magnetization
Broyden mixing:
rms(total) = 0.37783E-02 rms(broyden)= 0.37769E-02
rms(prec ) = 0.61489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
6.2458 2.7726 2.2991 1.5693 1.1884 1.1884 0.9991 0.9991 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9587.45749652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.29296961
PAW double counting = 7455.81392918 -7435.75085226
entropy T*S EENTRO = -0.05641810
eigenvalues EBANDS = -1034.25070502
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.99339795 eV
energy without entropy = -191.93697985 energy(sigma->0) = -191.97459192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1114
total energy-change (2. order) :-0.7173644E-02 (-0.7195446E-04)
number of electron 86.9999948 magnetization
augmentation part 3.5871873 magnetization
Broyden mixing:
rms(total) = 0.21785E-02 rms(broyden)= 0.21772E-02
rms(prec ) = 0.36415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9537
6.2553 3.3057 2.3921 1.7988 1.2918 1.2918 0.9629 1.0599 1.0599 1.0363
1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9588.39838393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28066531
PAW double counting = 7456.54229069 -7436.47893790
entropy T*S EENTRO = -0.05641808
eigenvalues EBANDS = -1033.30496285
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00057159 eV
energy without entropy = -191.94415351 energy(sigma->0) = -191.98176557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.4533955E-02 (-0.3779956E-04)
number of electron 86.9999948 magnetization
augmentation part 3.5868661 magnetization
Broyden mixing:
rms(total) = 0.21274E-02 rms(broyden)= 0.21270E-02
rms(prec ) = 0.27686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
7.0766 3.7766 2.3421 2.3421 1.0616 1.0616 1.3666 1.1348 1.1348 1.2063
0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9588.94575588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27830814
PAW double counting = 7459.86749570 -7439.80473714
entropy T*S EENTRO = -0.05641807
eigenvalues EBANDS = -1032.75917347
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00510555 eV
energy without entropy = -191.94868748 energy(sigma->0) = -191.98629953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.2226774E-02 (-0.2123254E-04)
number of electron 86.9999948 magnetization
augmentation part 3.5872567 magnetization
Broyden mixing:
rms(total) = 0.75845E-03 rms(broyden)= 0.75713E-03
rms(prec ) = 0.12036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0823
7.4319 4.4063 2.5196 2.4236 1.0613 1.0613 1.3954 1.3279 1.3279 0.9754
0.9754 1.0819 1.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.06511490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27050306
PAW double counting = 7458.74022327 -7438.67719752
entropy T*S EENTRO = -0.05641806
eigenvalues EBANDS = -1032.63450334
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00733232 eV
energy without entropy = -191.95091426 energy(sigma->0) = -191.98852630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.8710311E-03 (-0.5367179E-05)
number of electron 86.9999948 magnetization
augmentation part 3.5872703 magnetization
Broyden mixing:
rms(total) = 0.71991E-03 rms(broyden)= 0.71961E-03
rms(prec ) = 0.93337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0983
7.8065 4.7218 2.6139 2.6139 1.6016 1.6016 1.0600 1.0600 1.2536 1.0911
1.0911 0.9985 0.9985 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.15697878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27093195
PAW double counting = 7458.79218856 -7438.72928893
entropy T*S EENTRO = -0.05641806
eigenvalues EBANDS = -1032.54381327
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00820335 eV
energy without entropy = -191.95178530 energy(sigma->0) = -191.98939734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.3990937E-03 (-0.1487425E-05)
number of electron 86.9999948 magnetization
augmentation part 3.5872440 magnetization
Broyden mixing:
rms(total) = 0.41211E-03 rms(broyden)= 0.41201E-03
rms(prec ) = 0.55164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1217
8.1462 5.1973 2.8951 2.3723 2.0123 1.0877 1.0877 1.3517 1.3517 1.1327
1.1327 0.9628 0.9628 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.17074026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26974450
PAW double counting = 7457.95151047 -7437.88849959
entropy T*S EENTRO = -0.05641805
eigenvalues EBANDS = -1032.52937467
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00860245 eV
energy without entropy = -191.95218439 energy(sigma->0) = -191.98979643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1748618E-03 (-0.7773236E-06)
number of electron 86.9999948 magnetization
augmentation part 3.5871910 magnetization
Broyden mixing:
rms(total) = 0.16294E-03 rms(broyden)= 0.16269E-03
rms(prec ) = 0.28056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1601
8.2980 5.7766 3.1528 2.5011 2.2794 1.0768 1.0768 1.4018 1.4018 1.1567
1.1567 1.2493 1.0832 1.0832 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.20974070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27030225
PAW double counting = 7458.05055381 -7437.98756580
entropy T*S EENTRO = -0.05641805
eigenvalues EBANDS = -1032.49108398
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00877731 eV
energy without entropy = -191.95235926 energy(sigma->0) = -191.98997129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.1248421E-03 (-0.4412444E-06)
number of electron 86.9999948 magnetization
augmentation part 3.5871568 magnetization
Broyden mixing:
rms(total) = 0.16354E-03 rms(broyden)= 0.16346E-03
rms(prec ) = 0.21087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1709
8.5265 6.0046 3.3634 2.6568 2.1635 1.6693 1.2402 1.2402 1.0811 1.0811
1.5016 1.3544 1.0767 1.0767 0.9598 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.23227675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27021362
PAW double counting = 7457.92051241 -7437.85748590
entropy T*S EENTRO = -0.05641805
eigenvalues EBANDS = -1032.46862265
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00890215 eV
energy without entropy = -191.95248410 energy(sigma->0) = -191.99009613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.4147314E-04 (-0.1551292E-06)
number of electron 86.9999948 magnetization
augmentation part 3.5871611 magnetization
Broyden mixing:
rms(total) = 0.10834E-03 rms(broyden)= 0.10830E-03
rms(prec ) = 0.13717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2263
8.7268 6.4533 4.1009 2.7764 2.2749 2.2749 1.0755 1.0755 1.2692 1.2692
1.3598 1.1809 1.1809 1.0859 1.0859 1.0310 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.24175892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26991475
PAW double counting = 7457.90744598 -7437.84437990
entropy T*S EENTRO = -0.05641805
eigenvalues EBANDS = -1032.45892265
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00894363 eV
energy without entropy = -191.95252557 energy(sigma->0) = -191.99013761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) :-0.2116608E-04 (-0.1163193E-06)
number of electron 86.9999948 magnetization
augmentation part 3.5871769 magnetization
Broyden mixing:
rms(total) = 0.81842E-04 rms(broyden)= 0.81795E-04
rms(prec ) = 0.96660E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1903
8.8335 6.4462 4.2141 2.7780 2.3767 2.0651 1.3355 1.3355 1.4069 1.4069
1.0783 1.0783 1.1509 1.1509 1.0704 1.0704 0.9502 0.9502 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.25434374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27000761
PAW double counting = 7457.97355200 -7437.91049813
entropy T*S EENTRO = -0.05641805
eigenvalues EBANDS = -1032.44643964
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00896479 eV
energy without entropy = -191.95254674 energy(sigma->0) = -191.99015877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4557492E-05 (-0.3610971E-07)
number of electron 86.9999948 magnetization
augmentation part 3.5871769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6623.98693336
-Hartree energ DENC = -9589.25877492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27016366
PAW double counting = 7457.98910863 -7437.92609103
entropy T*S EENTRO = -0.05641805
eigenvalues EBANDS = -1032.44213280
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00896935 eV
energy without entropy = -191.95255130 energy(sigma->0) = -191.99016333
--------------------------------------------------------------------------------------------------------
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 -72.6035 2 -42.8011 3 -43.2866 4 -41.5746 5 -41.5303
6 -41.5272 7 -41.4349 8 -41.4866 9 -41.4507 10 -41.7464
11 -41.7300 12 -41.6682 13 -41.2864 14 -41.1861 15 -41.2663
16 -41.5813 17 -41.5379 18 -41.5301 19 -41.3372 20 -41.3378
21 -41.2453 22 -41.4924 23 -41.5216 24 -57.9046 25 -59.3408
26 -59.2322 27 -59.2779 28 -59.1199 29 -57.8120 30 -57.5245
31 -93.4475 32 -93.1608 33 -79.9411 34 -79.7979 35 -79.9444
36 -79.7510
E-fermi : -3.6768 XC(G=0): -0.9369 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8015 2.00000
2 -24.7333 2.00000
3 -24.3368 2.00000
4 -24.3331 2.00000
5 -20.5824 2.00000
6 -17.1053 2.00000
7 -16.9897 2.00000
8 -16.5493 2.00000
9 -16.5245 2.00000
10 -16.2342 2.00000
11 -15.9379 2.00000
12 -15.5225 2.00000
13 -12.7892 2.00000
14 -12.4092 2.00000
15 -11.7344 2.00000
16 -11.3596 2.00000
17 -11.0499 2.00000
18 -10.8418 2.00000
19 -10.6207 2.00000
20 -10.5206 2.00000
21 -10.4929 2.00000
22 -10.2787 2.00000
23 -10.2252 2.00000
24 -10.1637 2.00000
25 -10.1059 2.00000
26 -9.9143 2.00000
27 -9.7414 2.00000
28 -9.3375 2.00000
29 -9.2258 2.00000
30 -9.0283 2.00000
31 -8.9828 2.00000
32 -8.5637 2.00000
33 -8.1829 2.00000
34 -7.8579 2.00000
35 -7.0390 2.00000
36 -6.8440 2.00000
37 -6.6685 2.00000
38 -6.4914 2.00000
39 -6.2154 2.00000
40 -6.1835 2.00000
41 -6.0941 2.00000
42 -5.9368 2.00000
43 -5.8386 2.00000
44 -3.6774 1.00496
45 -0.5926 -0.00000
46 -0.1358 -0.00000
47 -0.0907 -0.00000
48 0.1322 -0.00000
49 0.1804 -0.00000
50 0.3508 -0.00000
51 0.4538 -0.00000
52 0.5226 -0.00000
53 0.6125 -0.00000
54 0.7275 -0.00000
55 0.7846 -0.00000
56 0.8647 -0.00000
57 0.9234 -0.00000
58 0.9673 -0.00000
59 0.9983 -0.00000
60 1.0213 -0.00000
61 1.0276 -0.00000
62 1.0931 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8014 2.00000
2 -24.7332 2.00000
3 -24.3367 2.00000
4 -24.3330 2.00000
5 -20.5824 2.00000
6 -17.1052 2.00000
7 -16.9897 2.00000
8 -16.5493 2.00000
9 -16.5245 2.00000
10 -16.2341 2.00000
11 -15.9379 2.00000
12 -15.5224 2.00000
13 -12.7891 2.00000
14 -12.4092 2.00000
15 -11.7343 2.00000
16 -11.3595 2.00000
17 -11.0498 2.00000
18 -10.8417 2.00000
19 -10.6207 2.00000
20 -10.5206 2.00000
21 -10.4928 2.00000
22 -10.2785 2.00000
23 -10.2251 2.00000
24 -10.1636 2.00000
25 -10.1057 2.00000
26 -9.9142 2.00000
27 -9.7412 2.00000
28 -9.3375 2.00000
29 -9.2257 2.00000
30 -9.0282 2.00000
31 -8.9827 2.00000
32 -8.5636 2.00000
33 -8.1828 2.00000
34 -7.8578 2.00000
35 -7.0389 2.00000
36 -6.8439 2.00000
37 -6.6684 2.00000
38 -6.4911 2.00000
39 -6.2152 2.00000
40 -6.1835 2.00000
41 -6.0939 2.00000
42 -5.9366 2.00000
43 -5.8384 2.00000
44 -3.6773 1.00418
45 -0.5899 -0.00000
46 -0.1547 -0.00000
47 -0.0883 -0.00000
48 0.1196 -0.00000
49 0.1817 -0.00000
50 0.4523 -0.00000
51 0.4860 -0.00000
52 0.5214 -0.00000
53 0.5599 -0.00000
54 0.6819 -0.00000
55 0.7738 -0.00000
56 0.7849 -0.00000
57 0.8678 -0.00000
58 0.9202 -0.00000
59 1.0004 -0.00000
60 1.0992 -0.00000
61 1.1191 -0.00000
62 1.1810 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8014 2.00000
2 -24.7332 2.00000
3 -24.3367 2.00000
4 -24.3330 2.00000
5 -20.5824 2.00000
6 -17.1050 2.00000
7 -16.9899 2.00000
8 -16.5495 2.00000
9 -16.5244 2.00000
10 -16.2342 2.00000
11 -15.9373 2.00000
12 -15.5228 2.00000
13 -12.7890 2.00000
14 -12.4091 2.00000
15 -11.7339 2.00000
16 -11.3601 2.00000
17 -11.0496 2.00000
18 -10.8411 2.00000
19 -10.6204 2.00000
20 -10.5207 2.00000
21 -10.4942 2.00000
22 -10.2776 2.00000
23 -10.2243 2.00000
24 -10.1638 2.00000
25 -10.1060 2.00000
26 -9.9150 2.00000
27 -9.7410 2.00000
28 -9.3373 2.00000
29 -9.2256 2.00000
30 -9.0276 2.00000
31 -8.9821 2.00000
32 -8.5644 2.00000
33 -8.1830 2.00000
34 -7.8578 2.00000
35 -7.0389 2.00000
36 -6.8435 2.00000
37 -6.6688 2.00000
38 -6.4910 2.00000
39 -6.2143 2.00000
40 -6.1833 2.00000
41 -6.0945 2.00000
42 -5.9375 2.00000
43 -5.8375 2.00000
44 -3.6764 0.99644
45 -0.4958 -0.00000
46 -0.3872 -0.00000
47 -0.0484 -0.00000
48 0.1815 -0.00000
49 0.2558 -0.00000
50 0.4312 -0.00000
51 0.4798 -0.00000
52 0.5148 -0.00000
53 0.5702 -0.00000
54 0.6392 -0.00000
55 0.7463 -0.00000
56 0.8307 -0.00000
57 0.8422 -0.00000
58 0.8885 -0.00000
59 1.0603 -0.00000
60 1.0681 -0.00000
61 1.1062 -0.00000
62 1.1881 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8014 2.00000
2 -24.7332 2.00000
3 -24.3367 2.00000
4 -24.3330 2.00000
5 -20.5824 2.00000
6 -17.1052 2.00000
7 -16.9897 2.00000
8 -16.5493 2.00000
9 -16.5245 2.00000
10 -16.2341 2.00000
11 -15.9378 2.00000
12 -15.5224 2.00000
13 -12.7891 2.00000
14 -12.4091 2.00000
15 -11.7343 2.00000
16 -11.3594 2.00000
17 -11.0499 2.00000
18 -10.8417 2.00000
19 -10.6206 2.00000
20 -10.5205 2.00000
21 -10.4928 2.00000
22 -10.2786 2.00000
23 -10.2251 2.00000
24 -10.1635 2.00000
25 -10.1056 2.00000
26 -9.9142 2.00000
27 -9.7413 2.00000
28 -9.3374 2.00000
29 -9.2257 2.00000
30 -9.0282 2.00000
31 -8.9826 2.00000
32 -8.5636 2.00000
33 -8.1828 2.00000
34 -7.8577 2.00000
35 -7.0388 2.00000
36 -6.8437 2.00000
37 -6.6684 2.00000
38 -6.4911 2.00000
39 -6.2154 2.00000
40 -6.1833 2.00000
41 -6.0939 2.00000
42 -5.9365 2.00000
43 -5.8382 2.00000
44 -3.6772 1.00343
45 -0.5664 -0.00000
46 -0.1641 -0.00000
47 -0.0841 -0.00000
48 0.0626 -0.00000
49 0.1598 -0.00000
50 0.4281 -0.00000
51 0.4720 -0.00000
52 0.5586 -0.00000
53 0.5659 -0.00000
54 0.6366 -0.00000
55 0.6720 -0.00000
56 0.7405 -0.00000
57 0.9210 -0.00000
58 1.0207 -0.00000
59 1.0533 -0.00000
60 1.1030 -0.00000
61 1.1270 -0.00000
62 1.1797 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8014 2.00000
2 -24.7332 2.00000
3 -24.3366 2.00000
4 -24.3330 2.00000
5 -20.5824 2.00000
6 -17.1050 2.00000
7 -16.9899 2.00000
8 -16.5495 2.00000
9 -16.5244 2.00000
10 -16.2342 2.00000
11 -15.9373 2.00000
12 -15.5228 2.00000
13 -12.7890 2.00000
14 -12.4091 2.00000
15 -11.7338 2.00000
16 -11.3600 2.00000
17 -11.0496 2.00000
18 -10.8411 2.00000
19 -10.6203 2.00000
20 -10.5207 2.00000
21 -10.4942 2.00000
22 -10.2775 2.00000
23 -10.2243 2.00000
24 -10.1637 2.00000
25 -10.1060 2.00000
26 -9.9149 2.00000
27 -9.7410 2.00000
28 -9.3373 2.00000
29 -9.2256 2.00000
30 -9.0276 2.00000
31 -8.9821 2.00000
32 -8.5643 2.00000
33 -8.1830 2.00000
34 -7.8578 2.00000
35 -7.0388 2.00000
36 -6.8434 2.00000
37 -6.6688 2.00000
38 -6.4910 2.00000
39 -6.2142 2.00000
40 -6.1833 2.00000
41 -6.0945 2.00000
42 -5.9375 2.00000
43 -5.8374 2.00000
44 -3.6764 0.99637
45 -0.4934 -0.00000
46 -0.3847 -0.00000
47 -0.0672 -0.00000
48 0.1742 -0.00000
49 0.2184 -0.00000
50 0.4551 -0.00000
51 0.5470 -0.00000
52 0.5808 -0.00000
53 0.6315 -0.00000
54 0.6569 -0.00000
55 0.7084 -0.00000
56 0.7737 -0.00000
57 0.8280 -0.00000
58 0.8602 -0.00000
59 0.9767 -0.00000
60 1.0330 -0.00000
61 1.0651 -0.00000
62 1.1325 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8014 2.00000
2 -24.7332 2.00000
3 -24.3366 2.00000
4 -24.3330 2.00000
5 -20.5824 2.00000
6 -17.1052 2.00000
7 -16.9896 2.00000
8 -16.5493 2.00000
9 -16.5245 2.00000
10 -16.2341 2.00000
11 -15.9378 2.00000
12 -15.5224 2.00000
13 -12.7891 2.00000
14 -12.4091 2.00000
15 -11.7342 2.00000
16 -11.3594 2.00000
17 -11.0497 2.00000
18 -10.8416 2.00000
19 -10.6206 2.00000
20 -10.5204 2.00000
21 -10.4928 2.00000
22 -10.2786 2.00000
23 -10.2250 2.00000
24 -10.1636 2.00000
25 -10.1056 2.00000
26 -9.9141 2.00000
27 -9.7412 2.00000
28 -9.3374 2.00000
29 -9.2256 2.00000
30 -9.0281 2.00000
31 -8.9826 2.00000
32 -8.5636 2.00000
33 -8.1827 2.00000
34 -7.8577 2.00000
35 -7.0387 2.00000
36 -6.8437 2.00000
37 -6.6683 2.00000
38 -6.4910 2.00000
39 -6.2152 2.00000
40 -6.1833 2.00000
41 -6.0938 2.00000
42 -5.9365 2.00000
43 -5.8381 2.00000
44 -3.6772 1.00293
45 -0.5641 -0.00000
46 -0.1686 -0.00000
47 -0.0894 -0.00000
48 0.0604 -0.00000
49 0.1557 -0.00000
50 0.3847 -0.00000
51 0.5026 -0.00000
52 0.5795 -0.00000
53 0.6097 -0.00000
54 0.6630 -0.00000
55 0.6959 -0.00000
56 0.7785 -0.00000
57 0.8602 -0.00000
58 1.0004 -0.00000
59 1.0257 -0.00000
60 1.0625 -0.00000
61 1.1036 -0.00000
62 1.1421 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8014 2.00000
2 -24.7332 2.00000
3 -24.3366 2.00000
4 -24.3330 2.00000
5 -20.5823 2.00000
6 -17.1050 2.00000
7 -16.9899 2.00000
8 -16.5495 2.00000
9 -16.5243 2.00000
10 -16.2342 2.00000
11 -15.9373 2.00000
12 -15.5228 2.00000
13 -12.7890 2.00000
14 -12.4091 2.00000
15 -11.7338 2.00000
16 -11.3601 2.00000
17 -11.0495 2.00000
18 -10.8411 2.00000
19 -10.6203 2.00000
20 -10.5207 2.00000
21 -10.4941 2.00000
22 -10.2775 2.00000
23 -10.2242 2.00000
24 -10.1638 2.00000
25 -10.1059 2.00000
26 -9.9149 2.00000
27 -9.7410 2.00000
28 -9.3372 2.00000
29 -9.2255 2.00000
30 -9.0276 2.00000
31 -8.9821 2.00000
32 -8.5644 2.00000
33 -8.1829 2.00000
34 -7.8577 2.00000
35 -7.0389 2.00000
36 -6.8434 2.00000
37 -6.6688 2.00000
38 -6.4910 2.00000
39 -6.2142 2.00000
40 -6.1833 2.00000
41 -6.0944 2.00000
42 -5.9375 2.00000
43 -5.8373 2.00000
44 -3.6763 0.99564
45 -0.4678 -0.00000
46 -0.3703 -0.00000
47 -0.0744 -0.00000
48 0.0719 -0.00000
49 0.2682 -0.00000
50 0.2961 -0.00000
51 0.4897 -0.00000
52 0.5968 -0.00000
53 0.6391 -0.00000
54 0.7263 -0.00000
55 0.7345 -0.00000
56 0.7657 -0.00000
57 0.8137 -0.00000
58 0.8614 -0.00000
59 0.9780 -0.00000
60 1.0051 -0.00000
61 1.1370 -0.00000
62 1.2672 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8013 2.00000
2 -24.7332 2.00000
3 -24.3366 2.00000
4 -24.3330 2.00000
5 -20.5824 2.00000
6 -17.1050 2.00000
7 -16.9899 2.00000
8 -16.5495 2.00000
9 -16.5243 2.00000
10 -16.2342 2.00000
11 -15.9373 2.00000
12 -15.5228 2.00000
13 -12.7890 2.00000
14 -12.4091 2.00000
15 -11.7338 2.00000
16 -11.3601 2.00000
17 -11.0495 2.00000
18 -10.8411 2.00000
19 -10.6204 2.00000
20 -10.5207 2.00000
21 -10.4941 2.00000
22 -10.2775 2.00000
23 -10.2242 2.00000
24 -10.1638 2.00000
25 -10.1059 2.00000
26 -9.9149 2.00000
27 -9.7409 2.00000
28 -9.3372 2.00000
29 -9.2255 2.00000
30 -9.0276 2.00000
31 -8.9820 2.00000
32 -8.5643 2.00000
33 -8.1829 2.00000
34 -7.8577 2.00000
35 -7.0388 2.00000
36 -6.8434 2.00000
37 -6.6686 2.00000
38 -6.4909 2.00000
39 -6.2141 2.00000
40 -6.1833 2.00000
41 -6.0944 2.00000
42 -5.9375 2.00000
43 -5.8373 2.00000
44 -3.6764 0.99606
45 -0.4658 -0.00000
46 -0.3682 -0.00000
47 -0.0807 -0.00000
48 0.0616 -0.00000
49 0.2489 -0.00000
50 0.2984 -0.00000
51 0.4668 -0.00000
52 0.6170 -0.00000
53 0.6674 -0.00000
54 0.7183 -0.00000
55 0.7798 -0.00000
56 0.8153 -0.00000
57 0.8631 -0.00000
58 0.9484 -0.00000
59 0.9746 -0.00000
60 1.0065 -0.00000
61 1.1562 -0.00000
62 1.1887 -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
13.820 16.593 -0.002 0.001 -0.001 -0.009 0.006 -0.003
16.593 19.923 -0.003 0.002 -0.001 -0.011 0.007 -0.003
-0.002 -0.003 -7.150 -0.029 -0.004 -9.875 -0.045 -0.007
0.001 0.002 -0.029 -7.133 0.015 -0.045 -9.849 0.023
-0.001 -0.001 -0.004 0.015 -7.175 -0.007 0.023 -9.916
-0.009 -0.011 -9.875 -0.045 -0.007 -12.984 -0.070 -0.011
0.006 0.007 -0.045 -9.849 0.023 -0.070 -12.943 0.036
-0.003 -0.003 -0.007 0.023 -9.916 -0.011 0.036 -13.046
total augmentation occupancy for first ion, spin component: 1
7.868 -3.663 0.555 -0.331 0.182 -0.167 0.088 -0.056
-3.663 1.779 -0.467 0.299 -0.155 0.105 -0.056 0.034
0.555 -0.467 2.323 0.210 0.057 -0.387 -0.129 -0.023
-0.331 0.299 0.210 2.150 -0.126 -0.129 -0.300 0.069
0.182 -0.155 0.057 -0.126 2.472 -0.024 0.070 -0.481
-0.167 0.105 -0.387 -0.129 -0.024 0.073 0.033 0.005
0.088 -0.056 -0.129 -0.300 0.070 0.033 0.050 -0.018
-0.056 0.034 -0.023 0.069 -0.481 0.005 -0.018 0.098
------------------------ 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 -1039.97985 5820.66878 1843.29525 138.57641 83.39642 -373.60428
Hartree 72.09942 6590.65531 2926.50560 177.54334 20.10181 -265.53257
E(xc) -341.31151 -340.87454 -341.55576 -0.18100 0.25726 -0.31709
Local 69.96751-13295.18336 -5673.29468 -324.30535 -88.98553 619.40438
n-local -132.37032 -133.96792 -133.80780 -2.71999 2.26436 -2.17126
augment 18.34231 17.53972 18.41790 0.93036 -0.50813 1.10297
Kinetic 1340.18194 1330.21397 1347.17143 9.70960 -17.83882 21.50749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7220271 -4.5995765 -6.9195849 -0.4466360 -1.3126397 0.3896592
in kB -2.3933065 -1.6376305 -2.4636449 -0.1590200 -0.4673514 0.1387340
external PRESSURE = -2.1648606 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
-----------------------------------------------------------------------------------------------
-.229E+03 0.732E+02 -.653E+02 0.225E+03 -.851E+02 0.744E+02 0.383E+01 0.121E+02 -.909E+01 0.126E-03 0.466E-04 0.148E-03
-.411E+02 -.404E+02 -.485E+02 0.408E+02 0.465E+02 0.519E+02 0.197E+00 -.632E+01 -.321E+01 0.153E-04 -.207E-04 0.129E-04
-.105E+03 0.151E+02 0.310E+02 0.111E+03 -.158E+02 -.347E+02 -.641E+01 0.277E+00 0.340E+01 -.136E-04 0.133E-04 0.343E-04
0.638E+01 -.741E+02 -.440E+02 -.673E+01 0.794E+02 0.444E+02 0.383E+00 -.541E+01 -.489E+00 0.984E-05 -.124E-04 -.650E-07
0.631E+02 0.564E+01 -.501E+02 -.680E+02 -.775E+01 0.506E+02 0.501E+01 0.215E+01 -.581E+00 0.216E-04 -.831E-05 -.749E-05
-.377E+02 0.722E+01 -.822E+02 0.407E+02 -.900E+01 0.862E+02 -.308E+01 0.180E+01 -.427E+01 0.119E-04 -.167E-04 -.227E-04
-.370E+02 -.539E+02 0.521E+02 0.396E+02 0.567E+02 -.561E+02 -.268E+01 -.277E+01 0.404E+01 -.272E-04 -.347E-04 -.258E-04
0.600E+02 -.474E+02 0.103E+02 -.651E+02 0.487E+02 -.105E+02 0.528E+01 -.131E+01 0.251E+00 0.141E-04 -.335E-04 -.156E-04
-.327E+02 -.489E+02 -.521E+02 0.347E+02 0.505E+02 0.568E+02 -.207E+01 -.156E+01 -.481E+01 -.207E-04 -.427E-04 0.695E-05
0.809E+02 -.331E+02 0.724E+01 -.847E+02 0.375E+02 -.101E+02 0.348E+01 -.393E+01 0.247E+01 0.157E-04 0.125E-04 -.778E-06
0.643E+02 0.649E+02 -.121E+02 -.670E+02 -.708E+02 0.112E+02 0.238E+01 0.530E+01 0.789E+00 0.334E-04 0.336E-04 0.409E-05
0.341E+02 -.277E+01 -.853E+02 -.341E+02 0.393E+01 0.916E+02 0.567E-01 -.108E+01 -.574E+01 0.426E-04 0.131E-04 -.633E-05
-.570E+02 0.162E+02 -.539E+02 0.601E+02 -.147E+02 0.576E+02 -.324E+01 -.185E+01 -.396E+01 -.111E-04 0.352E-04 0.136E-04
0.282E+02 0.661E+02 -.270E+02 -.310E+02 -.694E+02 0.288E+02 0.317E+01 0.377E+01 -.183E+01 0.120E-04 0.278E-04 0.557E-05
-.501E+02 0.484E+02 0.432E+02 0.530E+02 -.504E+02 -.468E+02 -.303E+01 0.235E+01 0.377E+01 -.198E-04 0.331E-04 -.197E-04
0.557E+02 -.608E+02 -.248E+02 -.572E+02 0.650E+02 0.272E+02 0.167E+01 -.433E+01 -.251E+01 0.128E-04 -.307E-04 0.891E-05
0.580E+02 -.168E+02 0.632E+02 -.602E+02 0.169E+02 -.681E+02 0.222E+01 -.162E+00 0.490E+01 0.388E-05 -.477E-05 0.464E-05
0.642E+02 0.193E+02 -.223E+02 -.663E+02 -.234E+02 0.248E+02 0.221E+01 0.410E+01 -.257E+01 0.690E-05 0.858E-05 0.920E-05
0.567E+02 -.388E+02 0.367E+02 -.594E+02 0.437E+02 -.367E+02 0.279E+01 -.473E+01 0.191E+00 0.688E-05 -.100E-04 0.391E-05
-.139E+02 0.123E+02 0.849E+02 0.167E+02 -.129E+02 -.895E+02 -.267E+01 0.541E+00 0.468E+01 0.116E-04 -.515E-05 0.945E-07
0.686E+02 0.453E+02 0.358E+02 -.723E+02 -.493E+02 -.360E+02 0.357E+01 0.401E+01 0.679E-01 0.180E-04 0.217E-04 -.345E-05
0.925E+01 0.126E+02 0.775E+02 -.120E+02 -.148E+02 -.814E+02 0.288E+01 0.239E+01 0.413E+01 0.204E-04 0.361E-05 0.422E-05
-.837E+02 0.706E+01 0.332E+02 0.892E+02 -.782E+01 -.336E+02 -.547E+01 0.923E+00 0.411E+00 0.708E-05 -.881E-05 0.687E-05
-.945E+02 0.370E+01 0.147E+03 0.931E+02 -.218E+01 -.145E+03 0.134E+01 -.183E+01 -.212E+01 0.670E-04 -.320E-04 0.242E-04
0.287E+02 -.835E+02 -.237E+03 -.314E+02 0.850E+02 0.242E+03 0.262E+01 -.153E+01 -.559E+01 0.177E-03 -.130E-03 -.252E-03
-.184E+02 -.214E+03 0.203E+02 0.176E+02 0.221E+03 -.194E+02 0.650E+00 -.626E+01 -.746E+00 -.408E-04 -.164E-03 -.497E-04
0.236E+03 0.411E+02 -.124E+03 -.242E+03 -.415E+02 0.126E+03 0.640E+01 0.381E+00 -.234E+01 0.273E-03 0.926E-04 -.360E-04
-.102E+03 0.194E+03 -.413E+02 0.106E+03 -.199E+03 0.441E+02 -.347E+01 0.442E+01 -.241E+01 0.177E-04 0.603E-04 0.123E-04
0.167E+03 -.699E+02 0.325E+02 -.164E+03 0.695E+02 -.327E+02 -.317E+01 0.375E+00 0.180E+00 0.319E-04 -.104E-04 0.553E-04
0.958E+02 0.137E+02 0.160E+03 -.937E+02 -.133E+02 -.158E+03 -.227E+01 -.522E+00 -.234E+01 0.485E-04 0.165E-04 0.333E-04
-.160E+02 0.313E+02 0.603E+02 0.144E+02 -.306E+02 -.625E+02 0.131E+01 -.147E+01 0.182E+01 0.548E-04 0.123E-03 0.102E-03
0.238E+02 -.196E+02 0.646E+02 -.254E+02 0.186E+02 -.669E+02 0.154E+01 0.153E+01 0.263E+01 0.770E-04 -.647E-04 0.180E-03
-.198E+03 -.183E+02 -.124E+03 0.225E+03 0.280E+01 0.120E+03 -.273E+02 0.154E+02 0.440E+01 0.652E-04 -.391E-04 0.325E-03
-.158E+03 -.908E+02 0.164E+03 0.179E+03 0.769E+02 -.183E+03 -.211E+02 0.139E+02 0.191E+02 -.640E-04 0.180E-03 -.339E-04
0.412E+02 0.379E+02 -.183E+03 -.179E+02 -.277E+02 0.198E+03 -.230E+02 -.102E+02 -.152E+02 -.184E-03 0.954E-04 0.266E-03
0.659E+02 0.177E+03 0.141E+03 -.883E+02 -.177E+03 -.165E+03 0.226E+02 0.655E+00 0.247E+02 0.246E-03 -.173E-03 0.414E-04
-----------------------------------------------------------------------------------------------
0.334E+02 -.211E+02 -.120E+02 0.426E-13 -.568E-13 0.284E-13 -.334E+02 0.211E+02 0.120E+02 0.107E-02 -.247E-04 0.829E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.82054 5.94160 7.91111 -0.105396 0.264710 -0.004864
6.79045 6.86078 8.37061 -0.138502 -0.181111 0.173340
7.70701 5.90048 7.41785 -0.103367 -0.349936 -0.327925
5.58183 10.57696 10.08709 0.036197 -0.156417 -0.092537
4.64500 9.04226 10.11067 0.144921 0.041590 -0.058597
6.27651 9.11392 10.84811 -0.068648 0.026416 -0.211138
6.76042 12.64051 6.01443 -0.086021 0.000505 0.114232
5.15404 12.34915 6.76761 0.158232 0.017105 0.039595
6.64493 12.40542 7.79159 -0.088126 0.012096 -0.114827
2.43312 6.46856 8.68212 -0.290483 0.436921 -0.421654
2.63875 4.75093 9.00073 -0.232547 -0.618124 -0.159691
3.06530 5.93375 10.22119 0.035463 0.079544 0.510237
6.74235 3.08051 8.30390 -0.172535 -0.277184 -0.179573
5.40154 1.90055 7.88964 0.386098 0.481284 -0.073011
6.70923 2.22464 6.70573 -0.187339 0.297714 0.181016
3.51742 10.39896 7.82495 0.166927 -0.078959 -0.075599
3.40504 9.51853 6.29075 0.027888 0.006406 -0.016409
3.39971 8.63374 7.83170 0.126338 0.043724 -0.069963
3.74009 6.80293 5.79299 0.053997 0.173154 0.189439
4.83990 5.75483 4.87713 0.137585 -0.041895 0.061422
3.54529 5.04128 5.81766 -0.178770 0.024986 -0.145370
5.87183 7.62960 5.27538 0.114707 0.174081 0.205885
7.51662 7.91584 6.01288 -0.007070 0.163468 0.045552
6.44078 8.09729 6.08744 -0.029915 -0.299951 -0.258505
5.66053 9.47335 10.00219 -0.013550 -0.004407 0.026169
6.23187 12.08959 6.81233 -0.083470 0.032437 0.068694
3.07397 5.73095 9.15414 0.376342 -0.049365 -0.088163
6.07977 2.70370 7.49204 0.022153 -0.398829 0.363391
3.85258 9.48700 7.29597 -0.010017 -0.020612 -0.049340
4.28692 5.85638 5.82044 -0.181358 -0.178806 0.020800
5.26613 5.39373 7.35749 -0.295708 -0.789310 -0.392824
5.73666 9.33658 7.21295 -0.070598 0.547332 0.300304
6.28203 9.06740 8.78094 0.012504 -0.069280 -0.062097
6.44780 10.70610 6.59667 -0.033207 0.055890 0.061443
4.40795 5.80026 8.70621 0.268127 0.049124 0.108417
5.29602 3.75179 6.94301 0.309149 0.585698 0.332149
-----------------------------------------------------------------------------------
total drift: 0.013052 0.012839 -0.008890
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.0089693487 eV
energy without entropy= -191.9525512973 energy(sigma->0) = -191.99016333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %