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 0.342 0.399 0.548- 3 1.02 2 1.03 31 1.82
2 0.344 0.457 0.584- 1 1.03
3 0.387 0.391 0.516- 1 1.02
4 0.278 0.708 0.661- 25 1.10
5 0.239 0.602 0.682- 25 1.10
6 0.322 0.623 0.720- 25 1.10
7 0.346 0.817 0.394- 26 1.10
8 0.269 0.809 0.454- 26 1.11
9 0.348 0.794 0.511- 26 1.11
10 0.119 0.429 0.565- 27 1.10
11 0.137 0.313 0.575- 27 1.10
12 0.145 0.384 0.669- 27 1.10
13 0.330 0.225 0.560- 28 1.10
14 0.291 0.147 0.484- 28 1.11
15 0.367 0.202 0.454- 28 1.11
16 0.180 0.697 0.522- 29 1.10
17 0.167 0.632 0.424- 29 1.10
18 0.164 0.580 0.531- 29 1.10
19 0.168 0.459 0.397- 30 1.10
20 0.217 0.385 0.329- 30 1.10
21 0.159 0.340 0.408- 30 1.10
22 0.283 0.501 0.354- 24 1.10
23 0.360 0.501 0.415- 24 1.10
24 0.305 0.505 0.421- 22 1.10 23 1.10 32 1.86 31 2.22
25 0.287 0.635 0.665- 6 1.10 5 1.10 4 1.10 33 1.43
26 0.320 0.781 0.448- 7 1.10 9 1.11 8 1.11 34 1.43
27 0.152 0.380 0.597- 11 1.10 12 1.10 10 1.10 35 1.41
28 0.319 0.211 0.489- 13 1.10 14 1.11 15 1.11 36 1.42
29 0.190 0.632 0.491- 17 1.10 18 1.10 16 1.10 32 1.87
30 0.194 0.395 0.395- 19 1.10 20 1.10 21 1.10 31 1.96
31 0.265 0.383 0.485- 35 1.68 36 1.68 1 1.82 30 1.96 24 2.22
32 0.282 0.608 0.483- 34 1.66 33 1.67 24 1.86 29 1.87
33 0.315 0.600 0.585- 25 1.43 32 1.67
34 0.320 0.689 0.426- 26 1.43 32 1.66
35 0.220 0.397 0.579- 27 1.41 31 1.68
36 0.280 0.279 0.448- 28 1.42 31 1.68
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.342310040 0.398826330 0.547865960
0.343984310 0.457386540 0.584084280
0.387163840 0.390747650 0.516322420
0.277754490 0.707758950 0.660791360
0.239143900 0.601725000 0.681729800
0.322382750 0.623156590 0.719810670
0.346410670 0.817144590 0.394497950
0.269277780 0.808881160 0.454309800
0.347556610 0.793542990 0.511391850
0.118832870 0.428883320 0.564965230
0.136668620 0.313203260 0.575348440
0.144706210 0.384399800 0.669180310
0.329765820 0.225492530 0.559876580
0.291456130 0.147326960 0.484479310
0.367453730 0.202135990 0.453832010
0.179688910 0.696755240 0.522045200
0.167264690 0.632260180 0.424281250
0.164255560 0.580423590 0.530987520
0.168307500 0.459223320 0.397314420
0.216656320 0.385256780 0.329046010
0.159255600 0.340212550 0.408389010
0.283188260 0.500841960 0.354332870
0.359832710 0.500588390 0.415434050
0.305204300 0.505259630 0.421096020
0.286705680 0.635223070 0.665200580
0.320406440 0.781276160 0.448350550
0.152314940 0.380102710 0.596691110
0.319198140 0.211042620 0.489152910
0.189963780 0.631565350 0.491092130
0.194475940 0.395092010 0.395283040
0.265178400 0.383190940 0.485287410
0.281823330 0.608064850 0.482907710
0.314778800 0.600334740 0.585032950
0.319599920 0.688828260 0.426405160
0.220310710 0.396713220 0.578766290
0.280218060 0.279123080 0.448258540
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)
0.34231004 0.39882633 0.54786596
0.34398431 0.45738654 0.58408428
0.38716384 0.39074765 0.51632242
0.27775449 0.70775895 0.66079136
0.23914390 0.60172500 0.68172980
0.32238275 0.62315659 0.71981067
0.34641067 0.81714459 0.39449795
0.26927778 0.80888116 0.45430980
0.34755661 0.79354299 0.51139185
0.11883287 0.42888332 0.56496523
0.13666862 0.31320326 0.57534844
0.14470621 0.38439980 0.66918031
0.32976582 0.22549253 0.55987658
0.29145613 0.14732696 0.48447931
0.36745373 0.20213599 0.45383201
0.17968891 0.69675524 0.52204520
0.16726469 0.63226018 0.42428125
0.16425556 0.58042359 0.53098752
0.16830750 0.45922332 0.39731442
0.21665632 0.38525678 0.32904601
0.15925560 0.34021255 0.40838901
0.28318826 0.50084196 0.35433287
0.35983271 0.50058839 0.41543405
0.30520430 0.50525963 0.42109602
0.28670568 0.63522307 0.66520058
0.32040644 0.78127616 0.44835055
0.15231494 0.38010271 0.59669111
0.31919814 0.21104262 0.48915291
0.18996378 0.63156535 0.49109213
0.19447594 0.39509201 0.39528304
0.26517840 0.38319094 0.48528741
0.28182333 0.60806485 0.48290771
0.31477880 0.60033474 0.58503295
0.31959992 0.68882826 0.42640516
0.22031071 0.39671322 0.57876629
0.28021806 0.27912308 0.44825854
position of ions in cartesian coordinates (Angst):
6.84620080 5.98239495 8.21798940
6.87968620 6.86079810 8.76126420
7.74327680 5.86121475 7.74483630
5.55508980 10.61638425 9.91187040
4.78287800 9.02587500 10.22594700
6.44765500 9.34734885 10.79716005
6.92821340 12.25716885 5.91746925
5.38555560 12.13321740 6.81464700
6.95113220 11.90314485 7.67087775
2.37665740 6.43324980 8.47447845
2.73337240 4.69804890 8.63022660
2.89412420 5.76599700 10.03770465
6.59531640 3.38238795 8.39814870
5.82912260 2.20990440 7.26718965
7.34907460 3.03203985 6.80748015
3.59377820 10.45132860 7.83067800
3.34529380 9.48390270 6.36421875
3.28511120 8.70635385 7.96481280
3.36615000 6.88834980 5.95971630
4.33312640 5.77885170 4.93569015
3.18511200 5.10318825 6.12583515
5.66376520 7.51262940 5.31499305
7.19665420 7.50882585 6.23151075
6.10408600 7.57889445 6.31644030
5.73411360 9.52834605 9.97800870
6.40812880 11.71914240 6.72525825
3.04629880 5.70154065 8.95036665
6.38396280 3.16563930 7.33729365
3.79927560 9.47348025 7.36638195
3.88951880 5.92638015 5.92924560
5.30356800 5.74786410 7.27931115
5.63646660 9.12097275 7.24361565
6.29557600 9.00502110 8.77549425
6.39199840 10.33242390 6.39607740
4.40621420 5.95069830 8.68149435
5.60436120 4.18684620 6.72387810
--------------------------------------------------------------------------------------------------------
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 1289468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4080. 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 2545
Maximum index for augmentation-charges 4517 (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) : 0.6967019E+03 (-0.2071834E+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 = 6938.55174349
-Hartree energ DENC = -9498.21747051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.48824095
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.00454611
eigenvalues EBANDS = -532.17319587
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.70185096 eV
energy without entropy = 696.69730485 energy(sigma->0) = 696.70033559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5803157E+03 (-0.5447394E+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 = 6938.55174349
-Hartree energ DENC = -9498.21747051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.48824095
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.01040960
eigenvalues EBANDS = -1112.47397797
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.38611315 eV
energy without entropy = 116.39652275 energy(sigma->0) = 116.38958302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2926653E+03 (-0.2910437E+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 = 6938.55174349
-Hartree energ DENC = -9498.21747051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.48824095
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.00970091
eigenvalues EBANDS = -1405.13996565
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.27916583 eV
energy without entropy = -176.26946493 energy(sigma->0) = -176.27593220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3623303E+02 (-0.3603033E+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 = 6938.55174349
-Hartree energ DENC = -9498.21747051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.48824095
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05620233
eigenvalues EBANDS = -1441.32649348
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.51219509 eV
energy without entropy = -212.45599276 energy(sigma->0) = -212.49346098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.9092182E+00 (-0.9072279E+00)
number of electron 87.0000033 magnetization
augmentation part 4.2875905 magnetization
Broyden mixing:
rms(total) = 0.26192E+01 rms(broyden)= 0.26166E+01
rms(prec ) = 0.28449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9498.21747051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.48824095
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -1442.23549516
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.42141327 eV
energy without entropy = -213.36499443 energy(sigma->0) = -213.40260699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1810423E+02 (-0.4338815E+01)
number of electron 87.0000032 magnetization
augmentation part 3.6833403 magnetization
Broyden mixing:
rms(total) = 0.12985E+01 rms(broyden)= 0.12981E+01
rms(prec ) = 0.13756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
1.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9683.14557123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.85790202
PAW double counting = 4204.95236453 -4184.41869402
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1247.48675222
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.31718432 eV
energy without entropy = -195.26076562 energy(sigma->0) = -195.29837809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2579981E+01 (-0.7494612E+00)
number of electron 87.0000032 magnetization
augmentation part 3.5695447 magnetization
Broyden mixing:
rms(total) = 0.62445E+00 rms(broyden)= 0.62425E+00
rms(prec ) = 0.66332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
1.2513 1.6345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9775.80171755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.02553996
PAW double counting = 6045.20088537 -6025.07989852
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1157.00557920
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73720348 eV
energy without entropy = -192.68078464 energy(sigma->0) = -192.71839720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.6797881E+00 (-0.1299797E+00)
number of electron 87.0000033 magnetization
augmentation part 3.5905810 magnetization
Broyden mixing:
rms(total) = 0.24110E+00 rms(broyden)= 0.24098E+00
rms(prec ) = 0.27397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.1616 1.2713 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9817.47973369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.28786280
PAW double counting = 6935.32713137 -6915.19367264
entropy T*S EENTRO = -0.05641873
eigenvalues EBANDS = -1116.92256977
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05741536 eV
energy without entropy = -192.00099663 energy(sigma->0) = -192.03860911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2161039E+00 (-0.4518519E-01)
number of electron 87.0000033 magnetization
augmentation part 3.5869210 magnetization
Broyden mixing:
rms(total) = 0.72924E-01 rms(broyden)= 0.72787E-01
rms(prec ) = 0.10398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.3200 1.2961 1.1030 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9845.08149086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.56470814
PAW double counting = 7324.35164324 -7304.24791305
entropy T*S EENTRO = -0.05641874
eigenvalues EBANDS = -1090.35182548
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.84131144 eV
energy without entropy = -191.78489270 energy(sigma->0) = -191.82250519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.4821878E-01 (-0.9363239E-02)
number of electron 87.0000032 magnetization
augmentation part 3.5717912 magnetization
Broyden mixing:
rms(total) = 0.48556E-01 rms(broyden)= 0.48531E-01
rms(prec ) = 0.73398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.1994 1.5938 0.9772 0.9772 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9860.47885335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.05529561
PAW double counting = 7388.15537545 -7368.05417907
entropy T*S EENTRO = -0.05641872
eigenvalues EBANDS = -1075.39429789
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79309266 eV
energy without entropy = -191.73667394 energy(sigma->0) = -191.77428642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1357224E-01 (-0.1881747E-02)
number of electron 87.0000032 magnetization
augmentation part 3.5739080 magnetization
Broyden mixing:
rms(total) = 0.30099E-01 rms(broyden)= 0.30085E-01
rms(prec ) = 0.54361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
2.2419 2.2419 1.1002 1.1002 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9867.14929729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.10422513
PAW double counting = 7354.01384818 -7333.87909984
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1068.79276321
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77952042 eV
energy without entropy = -191.72310173 energy(sigma->0) = -191.76071419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1700099E-01 (-0.1787806E-02)
number of electron 87.0000032 magnetization
augmentation part 3.5746052 magnetization
Broyden mixing:
rms(total) = 0.16247E-01 rms(broyden)= 0.16236E-01
rms(prec ) = 0.32561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
2.7020 2.7020 1.2442 0.9356 0.9356 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9882.09953314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.34143135
PAW double counting = 7330.31876098 -7310.16287722
entropy T*S EENTRO = -0.05641869
eigenvalues EBANDS = -1054.08386802
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.76251943 eV
energy without entropy = -191.70610075 energy(sigma->0) = -191.74371320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.3622086E-02 (-0.1022302E-02)
number of electron 87.0000032 magnetization
augmentation part 3.5705628 magnetization
Broyden mixing:
rms(total) = 0.11958E-01 rms(broyden)= 0.11950E-01
rms(prec ) = 0.21106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5954
3.6019 2.4396 1.5152 1.5152 0.9756 0.9756 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9892.72816042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.49561542
PAW double counting = 7313.29216913 -7293.13206826
entropy T*S EENTRO = -0.05641868
eigenvalues EBANDS = -1043.61001983
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.75889735 eV
energy without entropy = -191.70247867 energy(sigma->0) = -191.74009112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7537954E-02 (-0.6463844E-03)
number of electron 87.0000032 magnetization
augmentation part 3.5685063 magnetization
Broyden mixing:
rms(total) = 0.80137E-02 rms(broyden)= 0.80024E-02
rms(prec ) = 0.12472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
4.4824 2.5516 2.2111 1.1585 1.1585 1.0780 1.0780 0.8670 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9900.34407354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55811880
PAW double counting = 7311.03796183 -7290.87254041
entropy T*S EENTRO = -0.05641869
eigenvalues EBANDS = -1036.06946859
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.76643530 eV
energy without entropy = -191.71001661 energy(sigma->0) = -191.74762907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.9065419E-02 (-0.1847325E-03)
number of electron 87.0000032 magnetization
augmentation part 3.5691225 magnetization
Broyden mixing:
rms(total) = 0.44843E-02 rms(broyden)= 0.44820E-02
rms(prec ) = 0.70891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
5.0847 2.4220 2.4220 1.1688 1.1688 1.1258 0.9060 0.9060 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9903.53101958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55607752
PAW double counting = 7309.36499641 -7289.19543024
entropy T*S EENTRO = -0.05641869
eigenvalues EBANDS = -1032.89369144
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77550072 eV
energy without entropy = -191.71908203 energy(sigma->0) = -191.75669449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1262
total energy-change (2. order) :-0.4576075E-02 (-0.4957947E-04)
number of electron 87.0000032 magnetization
augmentation part 3.5696128 magnetization
Broyden mixing:
rms(total) = 0.34843E-02 rms(broyden)= 0.34831E-02
rms(prec ) = 0.55196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8292
6.1270 2.8257 2.2432 1.6904 1.2330 1.2330 1.0821 1.0821 0.8889 0.8581
0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9904.42649611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55373285
PAW double counting = 7311.87446560 -7291.70452361
entropy T*S EENTRO = -0.05641869
eigenvalues EBANDS = -1032.00082214
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.78007679 eV
energy without entropy = -191.72365811 energy(sigma->0) = -191.76127057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1150
total energy-change (2. order) :-0.6798066E-02 (-0.7022381E-04)
number of electron 87.0000032 magnetization
augmentation part 3.5688922 magnetization
Broyden mixing:
rms(total) = 0.20881E-02 rms(broyden)= 0.20869E-02
rms(prec ) = 0.32663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
6.4730 3.3031 2.3732 1.9178 1.2393 1.2393 1.0589 1.0589 0.8518 0.8518
0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.22795877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.54271397
PAW double counting = 7313.76081341 -7293.59174180
entropy T*S EENTRO = -0.05641868
eigenvalues EBANDS = -1031.19426829
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.78687486 eV
energy without entropy = -191.73045618 energy(sigma->0) = -191.76806863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.3196316E-02 (-0.2140933E-04)
number of electron 87.0000032 magnetization
augmentation part 3.5688663 magnetization
Broyden mixing:
rms(total) = 0.15206E-02 rms(broyden)= 0.15203E-02
rms(prec ) = 0.21960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
7.1941 3.6116 2.2820 2.2820 1.0996 1.0996 1.3761 1.3761 0.8688 0.8688
0.9703 0.9703 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.61744952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.54041590
PAW double counting = 7316.07192335 -7295.90335026
entropy T*S EENTRO = -0.05641867
eigenvalues EBANDS = -1030.80517727
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79007118 eV
energy without entropy = -191.73365251 energy(sigma->0) = -191.77126495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1210
total energy-change (2. order) :-0.1944354E-02 (-0.1898636E-04)
number of electron 87.0000032 magnetization
augmentation part 3.5692093 magnetization
Broyden mixing:
rms(total) = 0.10735E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.14357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9738
7.3248 4.3299 2.4833 2.4833 1.4757 1.4757 1.3911 1.0562 1.0562 0.8932
0.8705 0.8705 0.9616 0.9616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.73813434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53472042
PAW double counting = 7314.80832039 -7294.63951970
entropy T*S EENTRO = -0.05641867
eigenvalues EBANDS = -1030.68096894
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79201553 eV
energy without entropy = -191.73559686 energy(sigma->0) = -191.77320931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1034
total energy-change (2. order) :-0.8915377E-03 (-0.5209882E-05)
number of electron 87.0000032 magnetization
augmentation part 3.5690839 magnetization
Broyden mixing:
rms(total) = 0.64791E-03 rms(broyden)= 0.64767E-03
rms(prec ) = 0.85093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.9360 4.8249 2.6072 2.6072 1.5539 1.5539 1.4650 1.0624 1.0624 1.0387
0.9826 0.9826 0.8833 0.8655 0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.80842699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53431638
PAW double counting = 7314.44020103 -7294.27148345
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1030.61108067
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79290707 eV
energy without entropy = -191.73648841 energy(sigma->0) = -191.77410085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.3177272E-03 (-0.1366596E-05)
number of electron 87.0000032 magnetization
augmentation part 3.5690343 magnetization
Broyden mixing:
rms(total) = 0.30837E-03 rms(broyden)= 0.30823E-03
rms(prec ) = 0.46304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0532
8.0874 5.3958 2.8678 2.4734 1.9574 1.4259 1.4259 1.0848 1.0848 1.3197
1.1492 0.8666 0.8666 0.9727 0.9727 0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.84766847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53409889
PAW double counting = 7314.11868918 -7293.94973089
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1030.57218014
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79322479 eV
energy without entropy = -191.73680613 energy(sigma->0) = -191.77441857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1984740E-03 (-0.9405237E-06)
number of electron 87.0000032 magnetization
augmentation part 3.5689753 magnetization
Broyden mixing:
rms(total) = 0.19756E-03 rms(broyden)= 0.19736E-03
rms(prec ) = 0.28441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0555
8.2800 5.7490 3.0273 2.4933 2.1701 1.5591 1.5591 1.0774 1.0774 1.1942
1.0966 1.0966 0.8661 0.8661 0.9738 0.9738 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.88059052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53444756
PAW double counting = 7314.11266954 -7293.94374555
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1030.53977093
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79342327 eV
energy without entropy = -191.73700461 energy(sigma->0) = -191.77461705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7770512E-04 (-0.2954132E-06)
number of electron 87.0000032 magnetization
augmentation part 3.5689700 magnetization
Broyden mixing:
rms(total) = 0.18247E-03 rms(broyden)= 0.18242E-03
rms(prec ) = 0.22968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0738
8.3996 6.0088 3.3861 2.5206 2.3129 1.4967 1.4967 1.4801 1.2505 1.2505
1.0989 1.0989 0.8680 0.8680 0.9629 0.9629 0.9797 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.89956159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53437364
PAW double counting = 7314.07798081 -7293.90902332
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1030.52083716
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79350097 eV
energy without entropy = -191.73708231 energy(sigma->0) = -191.77469475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 782
total energy-change (2. order) :-0.4565461E-04 (-0.1960438E-06)
number of electron 87.0000032 magnetization
augmentation part 3.5689802 magnetization
Broyden mixing:
rms(total) = 0.10398E-03 rms(broyden)= 0.10393E-03
rms(prec ) = 0.13182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1501
8.7579 6.4472 4.2003 2.6755 2.4118 1.6960 1.6960 1.6809 1.2551 1.2551
1.0803 1.0803 0.8669 0.8669 0.9690 0.9690 1.0276 1.0276 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.91007482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53423507
PAW double counting = 7314.07295274 -7293.90399798
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1030.51022828
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79354663 eV
energy without entropy = -191.73712797 energy(sigma->0) = -191.77474041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 774
total energy-change (2. order) :-0.1941158E-04 (-0.1165632E-06)
number of electron 87.0000032 magnetization
augmentation part 3.5689978 magnetization
Broyden mixing:
rms(total) = 0.63705E-04 rms(broyden)= 0.63654E-04
rms(prec ) = 0.78510E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1366
8.8147 6.6109 4.4073 2.7603 2.3535 2.0563 1.5490 1.5490 1.3442 1.3442
1.0861 1.0861 1.2126 0.8666 0.8666 0.9730 0.9730 1.0696 0.9009 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.92084614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53419235
PAW double counting = 7314.09319410 -7293.92428010
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1030.49939290
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79356604 eV
energy without entropy = -191.73714738 energy(sigma->0) = -191.77475982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.5891824E-05 (-0.3968609E-07)
number of electron 87.0000032 magnetization
augmentation part 3.5689978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6938.55174349
-Hartree energ DENC = -9905.92320138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53420507
PAW double counting = 7314.09669555 -7293.92778539
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1030.49705242
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.79357193 eV
energy without entropy = -191.73715327 energy(sigma->0) = -191.77476571
--------------------------------------------------------------------------------------------------------
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 -72.7642 2 -42.8030 3 -43.2605 4 -41.7213 5 -41.6235
6 -41.6767 7 -41.5650 8 -41.6063 9 -41.5627 10 -41.4206
11 -41.4114 12 -41.4009 13 -41.1693 14 -41.1856 15 -41.1980
16 -41.6774 17 -41.6280 18 -41.6066 19 -41.1870 20 -41.1037
21 -41.0904 22 -41.6082 23 -41.5936 24 -58.0402 25 -59.4179
26 -59.3215 27 -59.0939 28 -58.9062 29 -57.8459 30 -57.4836
31 -93.2994 32 -93.3111 33 -80.0969 34 -79.9153 35 -79.6743
36 -79.4787
E-fermi : -4.3870 XC(G=0): -0.9220 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9310 2.00000
2 -24.5374 2.00000
3 -24.4770 2.00000
4 -24.0931 2.00000
5 -20.5262 2.00000
6 -17.2893 2.00000
7 -16.7475 2.00000
8 -16.6447 2.00000
9 -16.3549 2.00000
10 -16.2618 2.00000
11 -15.9551 2.00000
12 -15.6705 2.00000
13 -12.5427 2.00000
14 -12.4612 2.00000
15 -11.7496 2.00000
16 -11.4588 2.00000
17 -10.9546 2.00000
18 -10.7031 2.00000
19 -10.6908 2.00000
20 -10.5182 2.00000
21 -10.3974 2.00000
22 -10.3574 2.00000
23 -10.2335 2.00000
24 -10.0422 2.00000
25 -9.9644 2.00000
26 -9.8825 2.00000
27 -9.4750 2.00000
28 -9.3523 2.00000
29 -9.3282 2.00000
30 -9.0761 2.00000
31 -8.8137 2.00000
32 -8.5707 2.00000
33 -8.1735 2.00000
34 -7.7232 2.00000
35 -7.0042 2.00000
36 -6.9400 2.00000
37 -6.8891 2.00000
38 -6.3634 2.00000
39 -6.2398 2.00000
40 -6.0314 2.00000
41 -5.9877 2.00000
42 -5.8569 2.00000
43 -5.7900 2.00000
44 -4.3874 1.00333
45 -0.5603 -0.00000
46 -0.1252 -0.00000
47 -0.0501 -0.00000
48 0.1424 -0.00000
49 0.1993 -0.00000
50 0.3715 -0.00000
51 0.4574 -0.00000
52 0.5065 -0.00000
53 0.6743 -0.00000
54 0.7359 -0.00000
55 0.7952 -0.00000
56 0.9134 -0.00000
57 0.9436 0.00000
58 0.9539 0.00000
59 1.0051 0.00000
60 1.0139 0.00000
61 1.0527 0.00000
62 1.0869 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9309 2.00000
2 -24.5374 2.00000
3 -24.4769 2.00000
4 -24.0931 2.00000
5 -20.5261 2.00000
6 -17.2893 2.00000
7 -16.7475 2.00000
8 -16.6446 2.00000
9 -16.3549 2.00000
10 -16.2617 2.00000
11 -15.9551 2.00000
12 -15.6704 2.00000
13 -12.5426 2.00000
14 -12.4611 2.00000
15 -11.7496 2.00000
16 -11.4587 2.00000
17 -10.9545 2.00000
18 -10.7030 2.00000
19 -10.6907 2.00000
20 -10.5181 2.00000
21 -10.3974 2.00000
22 -10.3573 2.00000
23 -10.2334 2.00000
24 -10.0422 2.00000
25 -9.9643 2.00000
26 -9.8824 2.00000
27 -9.4750 2.00000
28 -9.3522 2.00000
29 -9.3282 2.00000
30 -9.0760 2.00000
31 -8.8137 2.00000
32 -8.5706 2.00000
33 -8.1733 2.00000
34 -7.7232 2.00000
35 -7.0042 2.00000
36 -6.9399 2.00000
37 -6.8890 2.00000
38 -6.3633 2.00000
39 -6.2396 2.00000
40 -6.0313 2.00000
41 -5.9876 2.00000
42 -5.8568 2.00000
43 -5.7898 2.00000
44 -4.3873 1.00265
45 -0.5571 -0.00000
46 -0.1473 -0.00000
47 -0.0486 -0.00000
48 0.1378 -0.00000
49 0.2063 -0.00000
50 0.4444 -0.00000
51 0.4960 -0.00000
52 0.5083 -0.00000
53 0.6329 -0.00000
54 0.6964 -0.00000
55 0.7433 -0.00000
56 0.8109 -0.00000
57 0.9059 -0.00000
58 0.9548 0.00000
59 1.0279 0.00000
60 1.0497 0.00000
61 1.1494 0.00000
62 1.1954 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9309 2.00000
2 -24.5373 2.00000
3 -24.4769 2.00000
4 -24.0930 2.00000
5 -20.5261 2.00000
6 -17.2893 2.00000
7 -16.7475 2.00000
8 -16.6446 2.00000
9 -16.3549 2.00000
10 -16.2617 2.00000
11 -15.9549 2.00000
12 -15.6705 2.00000
13 -12.5427 2.00000
14 -12.4610 2.00000
15 -11.7495 2.00000
16 -11.4588 2.00000
17 -10.9543 2.00000
18 -10.7029 2.00000
19 -10.6908 2.00000
20 -10.5181 2.00000
21 -10.3974 2.00000
22 -10.3574 2.00000
23 -10.2332 2.00000
24 -10.0419 2.00000
25 -9.9643 2.00000
26 -9.8825 2.00000
27 -9.4751 2.00000
28 -9.3519 2.00000
29 -9.3282 2.00000
30 -9.0758 2.00000
31 -8.8136 2.00000
32 -8.5705 2.00000
33 -8.1736 2.00000
34 -7.7232 2.00000
35 -7.0041 2.00000
36 -6.9400 2.00000
37 -6.8890 2.00000
38 -6.3632 2.00000
39 -6.2387 2.00000
40 -6.0312 2.00000
41 -5.9881 2.00000
42 -5.8567 2.00000
43 -5.7899 2.00000
44 -4.3868 0.99827
45 -0.4813 -0.00000
46 -0.3194 -0.00000
47 -0.0441 -0.00000
48 0.1832 -0.00000
49 0.2771 -0.00000
50 0.4624 -0.00000
51 0.4980 -0.00000
52 0.5258 -0.00000
53 0.5909 -0.00000
54 0.6546 -0.00000
55 0.7356 -0.00000
56 0.8141 -0.00000
57 0.8995 -0.00000
58 0.9674 0.00000
59 1.0453 0.00000
60 1.1148 0.00000
61 1.1263 0.00000
62 1.1762 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9309 2.00000
2 -24.5373 2.00000
3 -24.4769 2.00000
4 -24.0930 2.00000
5 -20.5261 2.00000
6 -17.2893 2.00000
7 -16.7475 2.00000
8 -16.6446 2.00000
9 -16.3549 2.00000
10 -16.2617 2.00000
11 -15.9551 2.00000
12 -15.6704 2.00000
13 -12.5426 2.00000
14 -12.4611 2.00000
15 -11.7496 2.00000
16 -11.4587 2.00000
17 -10.9545 2.00000
18 -10.7030 2.00000
19 -10.6907 2.00000
20 -10.5181 2.00000
21 -10.3974 2.00000
22 -10.3573 2.00000
23 -10.2333 2.00000
24 -10.0421 2.00000
25 -9.9643 2.00000
26 -9.8824 2.00000
27 -9.4749 2.00000
28 -9.3522 2.00000
29 -9.3281 2.00000
30 -9.0760 2.00000
31 -8.8136 2.00000
32 -8.5705 2.00000
33 -8.1733 2.00000
34 -7.7231 2.00000
35 -7.0040 2.00000
36 -6.9398 2.00000
37 -6.8890 2.00000
38 -6.3633 2.00000
39 -6.2396 2.00000
40 -6.0312 2.00000
41 -5.9875 2.00000
42 -5.8566 2.00000
43 -5.7898 2.00000
44 -4.3872 1.00171
45 -0.5342 -0.00000
46 -0.1342 -0.00000
47 -0.0514 -0.00000
48 0.0499 -0.00000
49 0.1852 -0.00000
50 0.4475 -0.00000
51 0.4869 -0.00000
52 0.5523 -0.00000
53 0.5759 -0.00000
54 0.6574 -0.00000
55 0.7500 -0.00000
56 0.7800 -0.00000
57 0.9055 -0.00000
58 0.9971 0.00000
59 1.0566 0.00000
60 1.1162 0.00000
61 1.1414 0.00000
62 1.1636 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9309 2.00000
2 -24.5373 2.00000
3 -24.4769 2.00000
4 -24.0930 2.00000
5 -20.5261 2.00000
6 -17.2892 2.00000
7 -16.7475 2.00000
8 -16.6446 2.00000
9 -16.3549 2.00000
10 -16.2617 2.00000
11 -15.9548 2.00000
12 -15.6705 2.00000
13 -12.5427 2.00000
14 -12.4610 2.00000
15 -11.7494 2.00000
16 -11.4587 2.00000
17 -10.9542 2.00000
18 -10.7029 2.00000
19 -10.6908 2.00000
20 -10.5180 2.00000
21 -10.3974 2.00000
22 -10.3574 2.00000
23 -10.2331 2.00000
24 -10.0418 2.00000
25 -9.9643 2.00000
26 -9.8825 2.00000
27 -9.4751 2.00000
28 -9.3518 2.00000
29 -9.3281 2.00000
30 -9.0758 2.00000
31 -8.8135 2.00000
32 -8.5705 2.00000
33 -8.1736 2.00000
34 -7.7231 2.00000
35 -7.0040 2.00000
36 -6.9400 2.00000
37 -6.8889 2.00000
38 -6.3631 2.00000
39 -6.2387 2.00000
40 -6.0311 2.00000
41 -5.9880 2.00000
42 -5.8566 2.00000
43 -5.7899 2.00000
44 -4.3867 0.99780
45 -0.4786 -0.00000
46 -0.3161 -0.00000
47 -0.0658 -0.00000
48 0.1821 -0.00000
49 0.2326 -0.00000
50 0.5021 -0.00000
51 0.5414 -0.00000
52 0.6229 -0.00000
53 0.6494 -0.00000
54 0.6713 -0.00000
55 0.7138 -0.00000
56 0.7814 -0.00000
57 0.8290 -0.00000
58 0.9151 -0.00000
59 0.9858 0.00000
60 1.0391 0.00000
61 1.0510 0.00000
62 1.1385 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9309 2.00000
2 -24.5373 2.00000
3 -24.4769 2.00000
4 -24.0930 2.00000
5 -20.5261 2.00000
6 -17.2893 2.00000
7 -16.7475 2.00000
8 -16.6446 2.00000
9 -16.3549 2.00000
10 -16.2617 2.00000
11 -15.9551 2.00000
12 -15.6704 2.00000
13 -12.5426 2.00000
14 -12.4611 2.00000
15 -11.7495 2.00000
16 -11.4587 2.00000
17 -10.9544 2.00000
18 -10.7029 2.00000
19 -10.6906 2.00000
20 -10.5180 2.00000
21 -10.3973 2.00000
22 -10.3572 2.00000
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41 -5.9874 2.00000
42 -5.8566 2.00000
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44 -4.3871 1.00090
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57 0.8660 -0.00000
58 0.9831 0.00000
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60 1.0737 0.00000
61 1.0771 0.00000
62 1.1607 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9309 2.00000
2 -24.5373 2.00000
3 -24.4769 2.00000
4 -24.0930 2.00000
5 -20.5261 2.00000
6 -17.2892 2.00000
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13 -12.5427 2.00000
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15 -11.7494 2.00000
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17 -10.9543 2.00000
18 -10.7029 2.00000
19 -10.6907 2.00000
20 -10.5180 2.00000
21 -10.3973 2.00000
22 -10.3574 2.00000
23 -10.2331 2.00000
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25 -9.9643 2.00000
26 -9.8824 2.00000
27 -9.4750 2.00000
28 -9.3519 2.00000
29 -9.3281 2.00000
30 -9.0757 2.00000
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33 -8.1736 2.00000
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36 -6.9399 2.00000
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41 -5.9880 2.00000
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58 0.8640 -0.00000
59 0.9579 0.00000
60 1.0305 0.00000
61 1.1131 0.00000
62 1.2434 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9308 2.00000
2 -24.5373 2.00000
3 -24.4768 2.00000
4 -24.0930 2.00000
5 -20.5261 2.00000
6 -17.2892 2.00000
7 -16.7475 2.00000
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15 -11.7494 2.00000
16 -11.4587 2.00000
17 -10.9543 2.00000
18 -10.7029 2.00000
19 -10.6907 2.00000
20 -10.5180 2.00000
21 -10.3974 2.00000
22 -10.3573 2.00000
23 -10.2331 2.00000
24 -10.0418 2.00000
25 -9.9643 2.00000
26 -9.8824 2.00000
27 -9.4750 2.00000
28 -9.3517 2.00000
29 -9.3281 2.00000
30 -9.0757 2.00000
31 -8.8135 2.00000
32 -8.5705 2.00000
33 -8.1736 2.00000
34 -7.7231 2.00000
35 -7.0040 2.00000
36 -6.9399 2.00000
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38 -6.3631 2.00000
39 -6.2386 2.00000
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42 -5.8566 2.00000
43 -5.7897 2.00000
44 -4.3867 0.99769
45 -0.4522 -0.00000
46 -0.2995 -0.00000
47 -0.0519 -0.00000
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53 0.6723 -0.00000
54 0.7457 -0.00000
55 0.8040 -0.00000
56 0.8133 -0.00000
57 0.8652 -0.00000
58 0.9729 0.00000
59 0.9767 0.00000
60 1.0509 0.00000
61 1.1320 0.00000
62 1.1773 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
13.833 16.609 -0.003 0.001 -0.002 -0.010 0.005 -0.007
16.609 19.943 -0.003 0.002 -0.002 -0.012 0.006 -0.009
-0.003 -0.003 -7.169 -0.023 0.007 -9.906 -0.036 0.011
0.001 0.002 -0.023 -7.172 0.007 -0.036 -9.910 0.011
-0.002 -0.002 0.007 0.007 -7.190 0.011 0.011 -9.939
-0.010 -0.012 -9.906 -0.036 0.011 -13.032 -0.056 0.017
0.005 0.006 -0.036 -9.910 0.011 -0.056 -13.039 0.017
-0.007 -0.009 0.011 0.011 -9.939 0.017 0.017 -13.084
total augmentation occupancy for first ion, spin component: 1
7.426 -3.393 0.626 -0.291 0.427 -0.177 0.084 -0.114
-3.393 1.666 -0.538 0.252 -0.378 0.110 -0.056 0.070
0.626 -0.538 2.194 0.324 0.045 -0.336 -0.150 0.006
-0.291 0.252 0.324 2.048 -0.122 -0.151 -0.304 0.049
0.427 -0.378 0.045 -0.122 2.395 0.004 0.050 -0.445
-0.177 0.110 -0.336 -0.151 0.004 0.062 0.035 -0.004
0.084 -0.056 -0.150 -0.304 0.050 0.035 0.056 -0.011
-0.114 0.070 0.006 0.049 -0.445 -0.004 -0.011 0.088
------------------------ 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 -649.59832 5578.93387 2009.21355 157.05634 140.75306 -176.37376
Hartree 449.96497 6381.26538 3074.69774 177.99165 81.32253 -115.79303
E(xc) -341.39019 -341.02530 -341.41162 -0.06528 0.20621 -0.20100
Local -702.31956-12849.28908 -5978.53915 -340.57466 -210.24843 276.57577
n-local -132.76891 -132.85307 -134.59743 -2.59079 1.83125 -0.59876
augment 18.32789 17.62607 18.22739 0.66645 -0.51594 0.75836
Kinetic 1345.94713 1332.90011 1340.44835 7.28504 -13.59177 15.50731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4885160 -6.0935388 -5.6126719 -0.2312499 -0.2430821 -0.1251222
in kB -1.9541280 -2.1695400 -1.9983324 -0.0823341 -0.0865468 -0.0445484
external PRESSURE = -2.0406668 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
-----------------------------------------------------------------------------------------------
-.233E+03 0.828E+02 -.125E+03 0.222E+03 -.969E+02 0.131E+03 0.107E+02 0.144E+02 -.660E+01 0.167E-03 0.505E-04 0.579E-04
-.469E+02 -.355E+02 -.636E+02 0.470E+02 0.412E+02 0.673E+02 -.127E+00 -.592E+01 -.376E+01 0.235E-04 -.277E-04 -.143E-04
-.109E+03 0.190E+02 0.217E+02 0.115E+03 -.200E+02 -.250E+02 -.630E+01 0.957E+00 0.324E+01 -.132E-04 0.230E-04 0.250E-04
0.114E+02 -.785E+02 -.370E+02 -.123E+02 0.839E+02 0.367E+02 0.893E+00 -.545E+01 0.259E+00 0.539E-05 -.430E-04 0.123E-04
0.586E+02 0.724E+01 -.591E+02 -.634E+02 -.978E+01 0.604E+02 0.479E+01 0.255E+01 -.128E+01 0.381E-04 0.151E-04 -.274E-05
-.448E+02 -.513E+01 -.814E+02 0.484E+02 0.421E+01 0.856E+02 -.364E+01 0.921E+00 -.421E+01 -.187E-04 -.551E-05 -.224E-04
-.400E+02 -.554E+02 0.531E+02 0.426E+02 0.581E+02 -.572E+02 -.267E+01 -.275E+01 0.413E+01 -.472E-04 -.467E-04 0.131E-04
0.524E+02 -.590E+02 0.344E+01 -.574E+02 0.611E+02 -.303E+01 0.505E+01 -.210E+01 -.411E+00 0.474E-04 -.399E-04 -.140E-04
-.464E+02 -.467E+02 -.482E+02 0.491E+02 0.476E+02 0.528E+02 -.274E+01 -.943E+00 -.470E+01 -.455E-04 -.401E-04 -.379E-04
0.846E+02 -.293E+02 0.630E+01 -.881E+02 0.331E+02 -.881E+01 0.342E+01 -.367E+01 0.239E+01 0.158E-04 -.162E-04 0.155E-04
0.595E+02 0.709E+02 -.304E+01 -.612E+02 -.761E+02 0.135E+01 0.163E+01 0.512E+01 0.160E+01 0.146E-04 0.647E-04 0.180E-04
0.437E+02 0.795E+01 -.834E+02 -.444E+02 -.762E+01 0.891E+02 0.782E+00 -.313E+00 -.556E+01 0.131E-04 0.762E-05 -.383E-04
-.328E+02 0.307E+02 -.691E+02 0.339E+02 -.296E+02 0.745E+02 -.108E+01 -.112E+01 -.538E+01 -.650E-05 0.267E-04 -.335E-04
0.188E+02 0.791E+02 0.158E+01 -.215E+02 -.837E+02 -.190E+01 0.275E+01 0.474E+01 0.353E+00 0.274E-04 0.723E-04 -.274E-05
-.748E+02 0.366E+02 0.308E+02 0.794E+02 -.372E+02 -.333E+02 -.472E+01 0.692E+00 0.259E+01 -.488E-04 0.483E-04 0.108E-04
0.498E+02 -.685E+02 -.230E+02 -.509E+02 0.732E+02 0.253E+02 0.107E+01 -.473E+01 -.224E+01 0.134E-04 -.137E-04 0.109E-04
0.601E+02 -.201E+02 0.624E+02 -.624E+02 0.202E+02 -.673E+02 0.226E+01 -.678E-01 0.489E+01 0.319E-05 -.101E-04 -.147E-04
0.690E+02 0.116E+02 -.296E+02 -.716E+02 -.153E+02 0.325E+02 0.254E+01 0.375E+01 -.293E+01 0.950E-06 -.807E-05 0.879E-05
0.632E+02 -.394E+02 0.338E+02 -.658E+02 0.443E+02 -.336E+02 0.264E+01 -.479E+01 -.129E+00 0.104E-05 0.181E-04 0.246E-05
0.176E+01 0.157E+02 0.885E+02 0.416E+00 -.165E+02 -.934E+02 -.219E+01 0.799E+00 0.494E+01 0.227E-04 0.688E-05 -.145E-04
0.717E+02 0.520E+02 0.230E+02 -.752E+02 -.560E+02 -.220E+02 0.342E+01 0.407E+01 -.918E+00 -.246E-05 0.131E-04 -.562E-06
0.663E+01 -.255E+01 0.896E+02 -.885E+01 0.219E+01 -.947E+02 0.220E+01 0.368E+00 0.505E+01 0.361E-04 0.621E-05 0.412E-04
-.863E+02 0.262E+01 0.381E+02 0.917E+02 -.294E+01 -.386E+02 -.545E+01 0.349E+00 0.455E+00 -.271E-04 -.337E-05 0.758E-05
-.771E+02 0.177E+01 0.145E+03 0.754E+02 -.109E+01 -.143E+03 0.172E+01 -.745E+00 -.212E+01 0.609E-04 -.144E-04 0.429E-04
0.206E+02 -.105E+03 -.240E+03 -.231E+02 0.107E+03 0.246E+03 0.250E+01 -.207E+01 -.567E+01 0.453E-04 -.457E-04 -.404E-04
-.508E+02 -.223E+03 0.228E+02 0.512E+02 0.230E+03 -.216E+02 -.402E+00 -.621E+01 -.116E+01 -.508E-04 0.877E-04 0.126E-04
0.249E+03 0.680E+02 -.117E+03 -.255E+03 -.691E+02 0.119E+03 0.594E+01 0.115E+01 -.127E+01 -.919E-04 0.348E-04 0.197E-04
-.117E+03 0.211E+03 -.337E+02 0.120E+03 -.216E+03 0.365E+02 -.317E+01 0.426E+01 -.285E+01 0.793E-04 0.250E-04 0.459E-04
0.175E+03 -.897E+02 0.232E+02 -.172E+03 0.889E+02 -.233E+02 -.280E+01 0.752E+00 0.172E+00 0.709E-04 -.341E-04 0.135E-04
0.138E+03 0.311E+02 0.156E+03 -.136E+03 -.313E+02 -.154E+03 -.226E+01 0.777E-01 -.195E+01 0.584E-04 0.622E-04 0.192E-05
-.808E+01 0.172E+02 0.710E+02 0.527E+01 -.199E+02 -.711E+02 0.286E+01 0.256E+01 -.886E-01 0.156E-03 0.162E-03 -.326E-04
0.306E+02 -.313E+02 0.618E+02 -.331E+02 0.310E+02 -.628E+02 0.247E+01 0.427E+00 0.101E+01 0.107E-04 -.156E-03 0.638E-04
-.205E+03 -.395E+02 -.131E+03 0.233E+03 0.235E+02 0.127E+03 -.277E+02 0.160E+02 0.401E+01 -.790E-04 0.740E-04 0.323E-03
-.140E+03 -.836E+02 0.221E+03 0.155E+03 0.686E+02 -.247E+03 -.148E+02 0.151E+02 0.258E+02 -.129E-04 0.304E-03 0.582E-04
0.559E+02 0.459E+02 -.217E+03 -.320E+02 -.363E+02 0.237E+03 -.237E+02 -.958E+01 -.192E+02 -.364E-03 -.877E-05 0.147E-03
0.169E+02 0.192E+03 0.192E+03 -.348E+02 -.193E+03 -.220E+03 0.180E+02 0.560E+00 0.279E+02 0.349E-03 -.270E-03 0.115E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.291E+02 -.165E+02 -.995E-13 -.568E-13 -.142E-12 -.262E+02 0.291E+02 0.164E+02 0.452E-03 0.320E-03 0.799E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.84620 5.98239 8.21799 -0.128009 0.229345 0.126307
6.87969 6.86080 8.76126 -0.021137 -0.220571 -0.085295
7.74328 5.86121 7.74484 -0.001563 -0.075370 -0.065301
5.55509 10.61638 9.91187 0.006983 -0.028900 -0.011984
4.78288 9.02588 10.22595 0.028340 0.016063 -0.001621
6.44766 9.34735 10.79716 -0.023888 -0.001395 -0.048542
6.92821 12.25717 5.91747 -0.023603 -0.027226 0.028980
5.38556 12.13322 6.81465 0.057511 -0.028364 -0.000357
6.95113 11.90314 7.67088 -0.032599 -0.025923 -0.044171
2.37666 6.43325 8.47448 -0.064433 0.132987 -0.123726
2.73337 4.69805 8.63023 -0.019162 -0.165758 -0.085592
2.89412 5.76600 10.03770 0.013242 0.016469 0.071241
6.59532 3.38239 8.39815 0.010726 -0.017609 -0.012294
5.82912 2.20990 7.26719 0.057499 0.146838 0.030986
7.34907 3.03204 6.80748 -0.118386 0.074108 0.051482
3.59378 10.45133 7.83068 0.030623 -0.020878 -0.007384
3.34529 9.48390 6.36422 -0.008009 0.002651 -0.003596
3.28511 8.70635 7.96481 0.004625 0.004380 -0.003770
3.36615 6.88835 5.95972 -0.010586 0.070018 0.045029
4.33313 5.77885 4.93569 -0.018110 -0.013707 0.021734
3.18511 5.10319 6.12584 -0.025380 0.026547 0.008628
5.66377 7.51263 5.31499 -0.019521 0.009066 -0.029907
7.19665 7.50883 6.23151 -0.024921 0.029297 -0.021711
6.10409 7.57889 6.31644 0.062709 -0.060674 0.029403
5.73411 9.52835 9.97801 -0.001592 -0.011363 0.011009
6.40813 11.71914 6.72526 -0.026899 -0.016183 0.025931
3.04630 5.70154 8.95037 -0.070025 -0.013714 0.036052
6.38396 3.16564 7.33729 0.026662 -0.035970 -0.025866
3.79928 9.47348 7.36638 -0.009171 -0.015021 0.003583
3.88952 5.92638 5.92925 0.026077 -0.063706 0.051033
5.30357 5.74786 7.27931 0.045527 -0.074200 -0.180600
5.63647 9.12097 7.24362 -0.015735 0.106688 0.082115
6.29558 9.00502 8.77549 -0.002419 -0.044552 -0.009179
6.39200 10.33242 6.39608 0.003150 0.050158 -0.013308
4.40621 5.95070 8.68149 0.178011 0.063999 0.098290
5.60436 4.18685 6.72388 0.113464 -0.017531 0.052401
-----------------------------------------------------------------------------------
total drift: 0.008592 -0.007061 -0.022171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -191.7935719318 eV
energy without entropy= -191.7371532728 energy(sigma->0) = -191.77476571
--------------------------------------------------------------------------------------------------------