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 2024.08.18 15:29:57
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
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 0.813 0.391 0.590- 2 1.02 3 1.03
2 0.829 0.421 0.648- 1 1.02
3 0.852 0.402 0.546- 1 1.03
4 0.143 0.520 0.364- 25 1.10
5 0.195 0.617 0.373- 25 1.10
6 0.214 0.532 0.293- 25 1.10
7 0.101 0.557 0.657- 26 1.10
8 0.143 0.645 0.600- 26 1.10
9 0.097 0.562 0.538- 26 1.10
10 0.412 0.438 0.294- 27 1.10
11 0.409 0.347 0.371- 27 1.10
12 0.337 0.417 0.356- 27 1.10
13 0.515 0.272 0.573- 28 1.09
14 0.524 0.351 0.483- 28 1.10
15 0.546 0.389 0.596- 28 1.24
16 0.239 0.696 0.505- 29 1.10
17 0.295 0.671 0.594- 29 1.10
18 0.322 0.661 0.481- 29 1.10
19 0.433 0.620 0.559- 30 1.10
20 0.441 0.558 0.659- 30 1.10
21 0.504 0.552 0.576- 30 1.10
22 0.315 0.451 0.641- 24 1.10
23 0.299 0.382 0.548- 24 1.10
24 0.316 0.450 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.195 0.544 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.130 0.573 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.392 0.416 0.358- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.507 0.341 0.552- 13 1.09 14 1.10 15 1.24 36 1.42
29 0.279 0.650 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.450 0.557 0.587- 19 1.10 20 1.10 21 1.10 31 1.87
31 0.406 0.461 0.534- 35 1.66 36 1.67 30 1.87 24 1.87
32 0.253 0.530 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.235 0.498 0.423- 25 1.42 32 1.66
34 0.187 0.518 0.594- 26 1.42 32 1.66
35 0.416 0.476 0.425- 27 1.43 31 1.66
36 0.440 0.364 0.565- 28 1.42 31 1.67
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)
0.812932580 0.391143700 0.590154480
0.828884680 0.420716870 0.647621660
0.851774540 0.401770550 0.545988010
0.142578600 0.520092410 0.363571820
0.194513850 0.616959010 0.372531460
0.213974560 0.532349680 0.293225730
0.100999310 0.556542730 0.656876670
0.142970070 0.644836030 0.599829450
0.097413340 0.562456460 0.538084750
0.412038260 0.438470290 0.293801420
0.409347350 0.347440800 0.370889090
0.337047310 0.416794090 0.355607020
0.515364620 0.271784540 0.572663940
0.524109360 0.350821250 0.482980220
0.546125110 0.389136410 0.595732290
0.239008580 0.695723930 0.505104300
0.294740310 0.671202260 0.593566100
0.321754090 0.660522300 0.480981050
0.432906920 0.620424240 0.558630290
0.441058590 0.558276950 0.659255750
0.504369790 0.552476120 0.576082660
0.315006230 0.451303760 0.641340570
0.299156210 0.382490570 0.548468820
0.316236580 0.449774910 0.567769700
0.194560850 0.544366390 0.360760460
0.129788860 0.573413840 0.596700180
0.392174480 0.416258970 0.358449430
0.507441700 0.341003910 0.552179120
0.279201540 0.650311480 0.526329370
0.450053470 0.556804330 0.586906750
0.405963350 0.460617760 0.534020180
0.252702000 0.530311260 0.526398430
0.235276630 0.497609180 0.422931310
0.187352210 0.517922170 0.593960850
0.415920510 0.476314330 0.425198540
0.439509590 0.363883440 0.565317750
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 1 k-points in 1st BZ
the following 1 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1.00000000 1 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 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 = 95; 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 = 3 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 = 53 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 = T 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
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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
no Harris-corrections to forces
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 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.81293258 0.39114370 0.59015448
0.82888468 0.42071687 0.64762166
0.85177454 0.40177055 0.54598801
0.14257860 0.52009241 0.36357182
0.19451385 0.61695901 0.37253146
0.21397456 0.53234968 0.29322573
0.10099931 0.55654273 0.65687667
0.14297007 0.64483603 0.59982945
0.09741334 0.56245646 0.53808475
0.41203826 0.43847029 0.29380142
0.40934735 0.34744080 0.37088909
0.33704731 0.41679409 0.35560702
0.51536462 0.27178454 0.57266394
0.52410936 0.35082125 0.48298022
0.54612511 0.38913641 0.59573229
0.23900858 0.69572393 0.50510430
0.29474031 0.67120226 0.59356610
0.32175409 0.66052230 0.48098105
0.43290692 0.62042424 0.55863029
0.44105859 0.55827695 0.65925575
0.50436979 0.55247612 0.57608266
0.31500623 0.45130376 0.64134057
0.29915621 0.38249057 0.54846882
0.31623658 0.44977491 0.56776970
0.19456085 0.54436639 0.36076046
0.12978886 0.57341384 0.59670018
0.39217448 0.41625897 0.35844943
0.50744170 0.34100391 0.55217912
0.27920154 0.65031148 0.52632937
0.45005347 0.55680433 0.58690675
0.40596335 0.46061776 0.53402018
0.25270200 0.53031126 0.52639843
0.23527663 0.49760918 0.42293131
0.18735221 0.51792217 0.59396085
0.41592051 0.47631433 0.42519854
0.43950959 0.36388344 0.56531775
position of ions in cartesian coordinates (Angst):
16.25865160 5.86715550 8.85231720
16.57769360 6.31075305 9.71432490
17.03549080 6.02655825 8.18982015
2.85157200 7.80138615 5.45357730
3.89027700 9.25438515 5.58797190
4.27949120 7.98524520 4.39838595
2.01998620 8.34814095 9.85315005
2.85940140 9.67254045 8.99744175
1.94826680 8.43684690 8.07127125
8.24076520 6.57705435 4.40702130
8.18694700 5.21161200 5.56333635
6.74094620 6.25191135 5.33410530
10.30729240 4.07676810 8.58995910
10.48218720 5.26231875 7.24470330
10.92250220 5.83704615 8.93598435
4.78017160 10.43585895 7.57656450
5.89480620 10.06803390 8.90349150
6.43508180 9.90783450 7.21471575
8.65813840 9.30636360 8.37945435
8.82117180 8.37415425 9.88883625
10.08739580 8.28714180 8.64123990
6.30012460 6.76955640 9.62010855
5.98312420 5.73735855 8.22703230
6.32473160 6.74662365 8.51654550
3.89121700 8.16549585 5.41140690
2.59577720 8.60120760 8.95050270
7.84348960 6.24388455 5.37674145
10.14883400 5.11505865 8.28268680
5.58403080 9.75467220 7.89494055
9.00106940 8.35206495 8.80360125
8.11926700 6.90926640 8.01030270
5.05404000 7.95466890 7.89597645
4.70553260 7.46413770 6.34396965
3.74704420 7.76883255 8.90941275
8.31841020 7.14471495 6.37797810
8.79019180 5.45825160 8.47976625
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 0.886 (default was 0.709)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.874 (default was 0.699)
energy cutoff for augmentation 1600.0
for species 4 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 5 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 473590. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5616. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 110. kBytes
HF : 23. kBytes
wavefun : 122211. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2539
Maximum index for augmentation-charges 2257 (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 : 194
total energy-change (2. order) : 0.7274433E+03 (-0.1560993E+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 = 5558.62473389
-Hartree energ DENC = -8124.93560878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.22999857
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = 0.02058620
eigenvalues EBANDS = 103.89681816
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = 727.44325872 eV
energy without entropy = 727.42267253 energy(sigma->0) = 727.43639666
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7448555E+03 (-0.6687212E+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 = 5558.62473389
-Hartree energ DENC = -8124.93560878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.22999857
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.00847785
eigenvalues EBANDS = -640.92965567
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -17.41227915 eV
energy without entropy = -17.40380130 energy(sigma->0) = -17.40945320
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5502454E+03 (-0.5244340E+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 = 5558.62473389
-Hartree energ DENC = -8124.93560878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.22999857
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05494078
eigenvalues EBANDS = -1191.12859439
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -567.65768080 eV
energy without entropy = -567.60274002 energy(sigma->0) = -567.63936721
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2111846E+03 (-0.2088339E+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 = 5558.62473389
-Hartree energ DENC = -8124.93560878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.22999857
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1402.31166779
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -778.84223238 eV
energy without entropy = -778.78581342 energy(sigma->0) = -778.82342606
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5376933E+03 (-0.5028456E+02)
number of electron 86.9999989 magnetization
augmentation part 4.4286205 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8124.93560878
-exchange EXHF = 212.36726104
-V(xc)+E(xc) XCENC = 195.35391926
PAW double counting = 2623.18677848 -2602.98652763
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1573.45796955
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -241.14888342 eV
energy without entropy = -241.09246446 energy(sigma->0) = -241.13007710
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4962990E+02 (-0.6682810E+02)
number of electron 86.9999992 magnetization
augmentation part 3.5845917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8869.93819512
-exchange EXHF = 221.55447329
-V(xc)+E(xc) XCENC = 224.19580131
PAW double counting = 10555.20152513 -10539.80303877
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -812.05281750
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -191.51898790 eV
energy without entropy = -191.46256894 energy(sigma->0) = -191.50018158
exchange ACFDT corr. = -0.87701540 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2548807E+02 (-0.9678567E+01)
number of electron 86.9999993 magnetization
augmentation part 3.3979801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8359.93992952
-exchange EXHF = 201.27145129
-V(xc)+E(xc) XCENC = 205.55661783
PAW double counting = 10569.72118745 -10551.72152439
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1311.21812764
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -217.00706121 eV
energy without entropy = -216.95064225 energy(sigma->0) = -216.98825489
exchange ACFDT corr. = -0.75881199 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4083111E+01 (-0.6371667E+01)
number of electron 86.9999993 magnetization
augmentation part 3.4895706 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8414.66618291
-exchange EXHF = 202.40606078
-V(xc)+E(xc) XCENC = 206.25143543
PAW double counting = 10171.41876963 -10152.63662255
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1263.18689643
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.09017229 eV
energy without entropy = -221.03375333 energy(sigma->0) = -221.07136597
exchange ACFDT corr. = -0.77398681 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2471764E+01 (-0.1630498E+01)
number of electron 86.9999994 magnetization
augmentation part 3.5402907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8558.10593312
-exchange EXHF = 207.84191338
-V(xc)+E(xc) XCENC = 211.05671197
PAW double counting = 9729.69414558 -9711.03084052
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1132.34119723
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -223.56193616 eV
energy without entropy = -223.50551720 energy(sigma->0) = -223.54312984
exchange ACFDT corr. = -0.82026250 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7823719E+00 (-0.1072597E+01)
number of electron 86.9999994 magnetization
augmentation part 3.5219315 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8573.03055959
-exchange EXHF = 208.93215494
-V(xc)+E(xc) XCENC = 212.00282425
PAW double counting = 9412.45970289 -9393.98150778
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1120.05018653
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.34430805 eV
energy without entropy = -224.28788909 energy(sigma->0) = -224.32550173
exchange ACFDT corr. = -0.83833564 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4959442E+00 (-0.2768304E+00)
number of electron 86.9999994 magnetization
augmentation part 3.5174558 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8527.77693693
-exchange EXHF = 207.65407926
-V(xc)+E(xc) XCENC = 210.82558713
PAW double counting = 9202.70863570 -9184.19463214
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1163.38024902
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.84025223 eV
energy without entropy = -224.78383327 energy(sigma->0) = -224.82144591
exchange ACFDT corr. = -0.83693523 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1296336E+00 (-0.1372653E+00)
number of electron 86.9999994 magnetization
augmentation part 3.5259687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8518.41783579
-exchange EXHF = 207.30276020
-V(xc)+E(xc) XCENC = 210.51588383
PAW double counting = 9103.69150680 -9085.14294721
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1172.24251745
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.96988585 eV
energy without entropy = -224.91346689 energy(sigma->0) = -224.95107953
exchange ACFDT corr. = -0.83861606 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6999919E-01 (-0.4692722E-01)
number of electron 86.9999994 magnetization
augmentation part 3.5281430 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.27921011
-exchange EXHF = 207.58438596
-V(xc)+E(xc) XCENC = 210.78801082
PAW double counting = 9078.11381773 -9059.58454021
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1160.98561301
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.03988504 eV
energy without entropy = -224.98346609 energy(sigma->0) = -225.02107873
exchange ACFDT corr. = -0.84180856 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2471063E-01 (-0.2458818E-01)
number of electron 86.9999994 magnetization
augmentation part 3.5239797 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8535.09904245
-exchange EXHF = 207.68238875
-V(xc)+E(xc) XCENC = 210.88696246
PAW double counting = 9080.20533730 -9061.69363136
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1156.36987414
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.06459568 eV
energy without entropy = -225.00817672 energy(sigma->0) = -225.04578936
exchange ACFDT corr. = -0.84251800 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1364163E-01 (-0.8635817E-02)
number of electron 86.9999994 magnetization
augmentation part 3.5219669 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8531.82316355
-exchange EXHF = 207.57476889
-V(xc)+E(xc) XCENC = 210.79033311
PAW double counting = 9088.55419527 -9070.03824208
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1159.45939272
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.07823731 eV
energy without entropy = -225.02181835 energy(sigma->0) = -225.05943099
exchange ACFDT corr. = -0.84150548 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4583516E-02 (-0.3387410E-02)
number of electron 86.9999994 magnetization
augmentation part 3.5229234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8529.29607305
-exchange EXHF = 207.51541305
-V(xc)+E(xc) XCENC = 210.73418601
PAW double counting = 9097.18715048 -9078.66287067
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1161.88389042
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08282082 eV
energy without entropy = -225.02640187 energy(sigma->0) = -225.06401450
exchange ACFDT corr. = -0.84119639 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2019085E-02 (-0.1486398E-02)
number of electron 86.9999994 magnetization
augmentation part 3.5237536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8529.62946271
-exchange EXHF = 207.53546204
-V(xc)+E(xc) XCENC = 210.75165958
PAW double counting = 9105.35993027 -9086.83504614
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.59064672
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08483991 eV
energy without entropy = -225.02842095 energy(sigma->0) = -225.06603359
exchange ACFDT corr. = -0.84152053 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9308758E-03 (-0.7074377E-03)
number of electron 86.9999994 magnetization
augmentation part 3.5236692 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.29786822
-exchange EXHF = 207.55348566
-V(xc)+E(xc) XCENC = 210.76871460
PAW double counting = 9111.93499560 -9093.41184621
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1160.95651597
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08577078 eV
energy without entropy = -225.02935183 energy(sigma->0) = -225.06696446
exchange ACFDT corr. = -0.84178392 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4681824E-03 (-0.3305170E-03)
number of electron 86.9999994 magnetization
augmentation part 3.5233613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.29215983
-exchange EXHF = 207.54734333
-V(xc)+E(xc) XCENC = 210.76403567
PAW double counting = 9116.52762074 -9098.00478985
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1160.95155280
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08623896 eV
energy without entropy = -225.02982001 energy(sigma->0) = -225.06743265
exchange ACFDT corr. = -0.84183089 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2315476E-03 (-0.1668078E-03)
number of electron 86.9999994 magnetization
augmentation part 3.5233954 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.05004911
-exchange EXHF = 207.53801293
-V(xc)+E(xc) XCENC = 210.75594149
PAW double counting = 9119.14785931 -9100.62390791
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.17759100
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08647051 eV
energy without entropy = -225.03005156 energy(sigma->0) = -225.06766419
exchange ACFDT corr. = -0.84180663 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1288453E-03 (-0.9271528E-04)
number of electron 86.9999994 magnetization
augmentation part 3.5235247 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8529.98543964
-exchange EXHF = 207.53716008
-V(xc)+E(xc) XCENC = 210.75523735
PAW double counting = 9120.46692496 -9101.94239114
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.24135475
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08659936 eV
energy without entropy = -225.03018040 energy(sigma->0) = -225.06779304
exchange ACFDT corr. = -0.84180968 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7671712E-04 (-0.5867585E-04)
number of electron 86.9999994 magnetization
augmentation part 3.5235592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.02180931
-exchange EXHF = 207.53931911
-V(xc)+E(xc) XCENC = 210.75724162
PAW double counting = 9121.12984431 -9102.60526683
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.20926874
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08667607 eV
energy without entropy = -225.03025712 energy(sigma->0) = -225.06786976
exchange ACFDT corr. = -0.84182151 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5085084E-04 (-0.3975776E-04)
number of electron 86.9999994 magnetization
augmentation part 3.5235064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.03865835
-exchange EXHF = 207.53996086
-V(xc)+E(xc) XCENC = 210.75789681
PAW double counting = 9121.46615887 -9102.94159564
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.19375325
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08672693 eV
energy without entropy = -225.03030797 energy(sigma->0) = -225.06792061
exchange ACFDT corr. = -0.84182426 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3521226E-04 (-0.2765590E-04)
number of electron 86.9999994 magnetization
augmentation part 3.5234527 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.02198904
-exchange EXHF = 207.53915385
-V(xc)+E(xc) XCENC = 210.75722879
PAW double counting = 9121.60643009 -9103.08172688
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.20912272
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08676214 eV
energy without entropy = -225.03034318 energy(sigma->0) = -225.06795582
exchange ACFDT corr. = -0.84182156 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2501204E-04 (-0.1943623E-04)
number of electron 86.9999994 magnetization
augmentation part 3.5234306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.00900315
-exchange EXHF = 207.53858568
-V(xc)+E(xc) XCENC = 210.75674752
PAW double counting = 9121.62185566 -9103.09696380
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.22127284
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08678715 eV
energy without entropy = -225.03036820 energy(sigma->0) = -225.06798083
exchange ACFDT corr. = -0.84182268 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1777435E-04 (-0.1375957E-04)
number of electron 86.9999994 magnetization
augmentation part 3.5234179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.00849948
-exchange EXHF = 207.53857993
-V(xc)+E(xc) XCENC = 210.75675883
PAW double counting = 9121.58671000 -9103.06169725
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.22192073
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08680492 eV
energy without entropy = -225.03038597 energy(sigma->0) = -225.06799861
exchange ACFDT corr. = -0.84182727 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1267014E-04 (-0.9905562E-05)
number of electron 86.9999994 magnetization
augmentation part 3.5234020 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.00969124
-exchange EXHF = 207.53866649
-V(xc)+E(xc) XCENC = 210.75684824
PAW double counting = 9121.54915952 -9103.02406712
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.22099725
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08681759 eV
energy without entropy = -225.03039864 energy(sigma->0) = -225.06801128
exchange ACFDT corr. = -0.84183151 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9149959E-05 (-0.7168599E-05)
number of electron 86.9999994 magnetization
augmentation part 3.5233872 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5558.62473389
-Hartree energ DENC = -8530.00809148
-exchange EXHF = 207.53859462
-V(xc)+E(xc) XCENC = 210.75683281
PAW double counting = 9121.52448913 -9102.99932359
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1161.22263772
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -225.08682674 eV
energy without entropy = -225.03040779 energy(sigma->0) = -225.06802043
exchange ACFDT corr. = -0.84183424 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9340
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 -68.8448 2 -39.5171 3 -39.4034 4 -37.4056 5 -37.5246
6 -37.4020 7 -37.4044 8 -37.4573 9 -37.4224 10 -37.1058
11 -37.1034 12 -36.9534 13 -37.2546 14 -37.1772 15 -36.3850
16 -37.4660 17 -37.4050 18 -37.3644 19 -37.2083 20 -37.2202
21 -37.1974 22 -37.3725 23 -37.3402 24 -53.6136 25 -55.5934
26 -55.5877 27 -55.2053 28 -55.5166 29 -53.9402 30 -53.7407
31 -89.3868 32 -89.5232 33 -73.6655 34 -73.6182 35 -73.4538
36 -73.5562
E-fermi : -6.0418 XC(G=0): -0.8498 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.5903 2.00000
2 -27.4700 2.00000
3 -27.1458 2.00000
4 -26.9524 2.00000
5 -22.8856 2.00000
6 -19.3658 2.00000
7 -18.8164 2.00000
8 -18.5715 2.00000
9 -18.2728 2.00000
10 -18.1578 2.00000
11 -17.9527 2.00000
12 -17.7172 2.00000
13 -13.9837 2.00000
14 -13.5728 2.00000
15 -12.7782 2.00000
16 -12.6911 2.00000
17 -12.5147 2.00000
18 -12.0529 2.00000
19 -11.9974 2.00000
20 -11.8352 2.00000
21 -11.6973 2.00000
22 -11.6325 2.00000
23 -11.5468 2.00000
24 -11.3147 2.00000
25 -11.0816 2.00000
26 -11.0495 2.00000
27 -10.5252 2.00000
28 -10.4369 2.00000
29 -10.1985 2.00000
30 -10.0894 2.00000
31 -9.9599 2.00000
32 -9.5560 2.00000
33 -8.7263 2.00000
34 -8.6211 2.00000
35 -8.4502 2.00000
36 -8.3320 2.00000
37 -8.0843 2.00000
38 -7.9968 2.00000
39 -7.3979 2.00000
40 -7.2903 2.00000
41 -7.2155 2.00000
42 -7.1258 2.00000
43 -6.9377 2.00000
44 -6.0419 1.00000
45 -0.4361 0.00000
46 -0.1033 0.00000
47 0.0523 0.00000
48 0.3098 0.00000
49 0.4335 0.00000
50 0.5459 0.00000
51 0.5820 0.00000
52 0.6792 0.00000
53 0.7108 0.00000
54 0.8241 0.00000
55 0.8997 0.00000
56 0.9742 0.00000
57 1.0135 0.00000
58 1.0597 0.00000
59 1.2074 0.00000
60 1.2658 0.00000
61 1.3261 0.00000
62 1.4988 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
13.318 15.984 -0.004 -0.002 -0.007 -0.013 -0.005 -0.023
15.984 19.185 -0.005 -0.002 -0.009 -0.016 -0.006 -0.028
-0.004 -0.005 -6.807 0.008 0.027 -9.313 0.012 0.041
-0.002 -0.002 0.008 -6.806 0.005 0.012 -9.313 0.008
-0.007 -0.009 0.027 0.005 -6.771 0.041 0.008 -9.258
-0.013 -0.016 -9.313 0.012 0.041 -12.068 0.018 0.064
-0.005 -0.006 0.012 -9.313 0.008 0.018 -12.068 0.012
-0.023 -0.028 0.041 0.008 -9.258 0.064 0.012 -11.983
total augmentation occupancy for first ion, spin component: 1
6.366 -2.715 0.649 0.243 1.159 -0.173 -0.064 -0.311
-2.715 1.352 -0.575 -0.211 -1.031 0.110 0.040 0.197
0.649 -0.575 1.362 0.335 0.448 -0.134 -0.088 -0.084
0.243 -0.211 0.335 2.298 -0.179 -0.087 -0.428 0.069
1.159 -1.031 0.448 -0.179 2.069 -0.084 0.069 -0.283
-0.173 0.110 -0.134 -0.087 -0.084 0.017 0.018 0.014
-0.064 0.040 -0.088 -0.428 0.069 0.018 0.081 -0.016
-0.311 0.197 -0.084 0.069 -0.283 0.014 -0.016 0.044
------------------------ 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 2829.27690 1039.34316 1690.00195 -1101.65727 158.83049 145.03889
Hartree 3690.02133 2207.94668 2632.03830 -907.63741 123.62318 123.98426
E(xc) -258.23736 -258.75968 -258.27523 -0.21687 0.09601 0.03412
Local -7418.71202 -4166.46206 -5203.72559 1985.41981 -282.10303 -269.31564
n-local -104.77659 -105.15256 -107.85881 -4.29885 0.11787 1.98929
augment 15.92869 17.10529 16.47293 1.67626 -0.05869 -0.49988
Kinetic 1332.68845 1352.61292 1319.04631 26.13658 -1.20623 -2.35921
Fock -23.13206 -23.40806 -23.49852 -0.78135 -0.00237 0.29842
-------------------------------------------------------------------------------------
Total 69.4058119 69.5741550 70.5498062 -1.3590938 -0.7027679 -0.8297578
in kB 24.7112041 24.7711409 25.1185111 -0.4838910 -0.2502131 -0.2954265
external PRESSURE = 24.8669520 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 Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.329E+02 0.338E+02 0.176E+01 -.621E+02 -.502E+02 -.785E+01 0.267E+02 0.148E+02 0.518E+01
-.177E+02 -.261E+02 -.594E+02 0.199E+02 0.294E+02 0.660E+02 -.201E+01 -.301E+01 -.608E+01
-.446E+02 -.609E+01 0.433E+02 0.496E+02 0.706E+01 -.478E+02 -.499E+01 -.932E+00 0.453E+01
0.835E+02 0.160E+02 0.290E+02 -.886E+02 -.178E+02 -.288E+02 0.512E+01 0.181E+01 -.175E+00
0.253E+02 -.761E+02 0.277E+02 -.253E+02 0.815E+02 -.269E+02 0.210E-01 -.535E+01 -.782E+00
0.773E+00 0.157E+01 0.874E+02 0.119E+01 -.249E+01 -.925E+02 -.194E+01 0.901E+00 0.507E+01
0.610E+02 0.446E+01 -.639E+02 -.638E+02 -.574E+01 0.684E+02 0.287E+01 0.127E+01 -.451E+01
0.227E+02 -.778E+02 -.196E+02 -.214E+02 0.830E+02 0.199E+02 -.124E+01 -.524E+01 -.266E+00
0.750E+02 -.226E+01 0.364E+02 -.782E+02 0.144E+01 -.406E+02 0.319E+01 0.811E+00 0.426E+01
-.300E+02 -.685E+01 0.871E+02 0.319E+02 0.851E+01 -.919E+02 -.198E+01 -.167E+01 0.485E+01
-.220E+02 0.798E+02 0.287E+02 0.237E+02 -.849E+02 -.278E+02 -.166E+01 0.508E+01 -.876E+00
0.501E+02 0.254E+02 0.452E+02 -.555E+02 -.253E+02 -.454E+02 0.550E+01 -.712E-01 0.215E+00
-.354E+02 0.776E+02 -.219E+02 0.362E+02 -.830E+02 0.235E+02 -.838E+00 0.533E+01 -.158E+01
-.579E+02 0.153E+02 0.567E+02 0.595E+02 -.147E+02 -.620E+02 -.176E+01 -.760E+00 0.515E+01
-.665E+02 -.144E+02 -.368E+02 0.670E+02 0.148E+02 0.374E+02 -.239E+01 -.217E+01 -.194E+01
0.390E+02 -.745E+02 0.151E+02 -.428E+02 0.777E+02 -.166E+02 0.376E+01 -.328E+01 0.150E+01
-.173E+02 -.527E+02 -.623E+02 0.188E+02 0.543E+02 0.671E+02 -.149E+01 -.153E+01 -.477E+01
-.449E+02 -.508E+02 0.368E+02 0.490E+02 0.515E+02 -.400E+02 -.407E+01 -.767E+00 0.325E+01
-.120E+02 -.764E+02 0.645E+01 0.104E+02 0.810E+02 -.848E+01 0.160E+01 -.458E+01 0.203E+01
-.130E+02 -.221E+02 -.792E+02 0.121E+02 0.222E+02 0.843E+02 0.819E+00 -.141E+00 -.517E+01
-.815E+02 -.232E+02 -.636E+01 0.867E+02 0.229E+02 0.559E+01 -.518E+01 0.266E+00 0.767E+00
0.588E+01 0.142E+02 -.875E+02 -.605E+01 -.142E+02 0.926E+02 0.159E+00 -.376E-01 -.514E+01
0.301E+02 0.820E+02 -.405E+01 -.317E+02 -.867E+02 0.275E+01 0.159E+01 0.473E+01 0.130E+01
0.270E+02 0.744E+02 -.103E+03 -.258E+02 -.721E+02 0.101E+03 -.104E+01 -.221E+01 0.213E+01
0.150E+03 -.695E+02 0.198E+03 -.153E+03 0.721E+02 -.202E+03 0.342E+01 -.264E+01 0.429E+01
0.217E+03 -.940E+02 -.730E+02 -.222E+03 0.973E+02 0.735E+02 0.497E+01 -.331E+01 -.516E+00
-.924E+01 0.116E+03 0.218E+03 0.670E+01 -.120E+03 -.223E+03 0.242E+01 0.370E+01 0.459E+01
-.220E+03 0.116E+03 -.230E+02 0.227E+03 -.117E+03 0.228E+02 -.502E+01 0.316E+01 0.153E+01
-.140E+02 -.178E+03 -.196E+02 0.134E+02 0.175E+03 0.195E+02 0.581E+00 0.285E+01 0.614E-01
-.114E+03 -.118E+03 -.884E+02 0.113E+03 0.116E+03 0.871E+02 0.123E+01 0.199E+01 0.129E+01
-.309E+02 -.334E+02 -.751E+02 0.306E+02 0.351E+02 0.762E+02 0.369E+00 -.180E+01 -.123E+01
-.408E+01 -.339E+02 -.475E+02 0.608E+01 0.353E+02 0.481E+02 -.217E+01 -.161E+01 -.723E+00
0.615E+02 0.134E+03 0.148E+03 -.451E+02 -.164E+03 -.152E+03 -.145E+02 0.266E+02 0.377E+01
0.123E+03 0.115E+03 -.199E+03 -.116E+03 -.143E+03 0.219E+03 -.626E+01 0.248E+02 -.171E+02
-.176E+03 -.135E+03 0.160E+03 0.193E+03 0.165E+03 -.165E+03 -.153E+02 -.265E+02 0.446E+01
-.800E+01 0.211E+03 -.150E+03 -.180E+02 -.230E+03 0.165E+03 0.230E+02 0.168E+02 -.134E+02
-----------------------------------------------------------------------------------------------
-.142E+02 -.544E+02 0.616E+01 -.888E-13 -.568E-13 -.568E-13 0.136E+02 0.473E+02 -.411E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
16.25865 5.86716 8.85232 -0.033136 -0.153895 -0.427723
16.57769 6.31075 9.71432 0.149420 0.161107 0.270987
17.03549 6.02656 8.18982 -0.120891 -0.008898 0.159208
2.85157 7.80139 5.45358 0.224386 0.069831 0.014879
3.89028 9.25439 5.58797 0.017266 -0.227159 -0.018808
4.27949 7.98525 4.39839 -0.063362 0.023243 0.217206
2.01999 8.34814 9.85315 0.151487 0.052085 -0.203893
2.85940 9.67254 8.99744 -0.041271 -0.257786 -0.007603
1.94827 8.43685 8.07127 0.160640 0.032964 0.196951
8.24077 6.57705 4.40702 -0.081472 -0.075933 0.229310
8.18695 5.21161 5.56334 -0.059682 0.254500 -0.028123
6.74095 6.25191 5.33411 0.285000 0.006023 0.016530
10.30729 4.07677 8.58996 -0.021356 0.176229 -0.006046
10.48219 5.26232 7.24470 -0.224854 -0.166797 0.067148
10.92250 5.83705 8.93598 -2.010393 -1.853435 -1.395362
4.78017 10.43586 7.57656 0.158788 -0.151404 0.060681
5.89481 10.06803 8.90349 -0.064499 -0.083068 -0.204995
6.43508 9.90783 7.21472 -0.177665 -0.047598 0.130897
8.65814 9.30636 8.37945 0.064051 -0.197315 0.085539
8.82117 8.37415 9.88884 0.045957 -0.008851 -0.218161
10.08740 8.28714 8.64124 -0.235384 0.012018 0.022600
6.30012 6.76956 9.62011 -0.012226 -0.013305 -0.225608
5.98312 5.73736 8.22703 0.060739 0.215486 0.054087
6.32473 6.74662 8.51655 0.055383 -0.007886 0.038150
3.89122 8.16550 5.41141 0.135983 -0.144446 0.148149
2.59578 8.60121 8.95050 0.157331 -0.150318 -0.019333
7.84349 6.24388 5.37674 -0.008523 0.135202 0.153125
10.14883 5.11506 8.28269 1.674418 2.010166 1.390756
5.58403 9.75467 7.89494 0.003262 0.034807 -0.003444
9.00107 8.35206 8.80360 0.013542 -0.002108 0.023701
8.11927 6.90927 8.01030 0.106607 -0.180046 -0.262876
5.05404 7.95467 7.89598 -0.260826 -0.218116 -0.107490
4.70553 7.46414 6.34397 -0.205097 0.477135 0.166983
3.74704 7.76883 8.90941 -0.010775 0.399485 -0.307241
8.31841 7.14471 6.37798 -0.183855 -0.417825 0.227135
8.79019 5.45825 8.47977 0.351008 0.305906 -0.237314
-----------------------------------------------------------------------------------
total drift: 0.020163 -0.000544 -0.014011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -225.0868267445 eV
energy without entropy= -225.0304077905 energy(sigma->0) = -225.06802043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
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 %
total charge
# of ion s p d tot
------------------------------------------
1 1.049 1.954 0.017 3.020
2 0.165 0.004 0.000 0.169
3 0.161 0.004 0.000 0.165
4 0.167 0.002 0.000 0.169
5 0.167 0.002 0.000 0.169
6 0.167 0.002 0.000 0.169
7 0.167 0.002 0.000 0.169
8 0.166 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.168
12 0.165 0.002 0.000 0.167
13 0.167 0.002 0.000 0.170
14 0.167 0.002 0.000 0.169
15 0.143 0.001 0.000 0.144
16 0.161 0.002 0.000 0.164
17 0.161 0.002 0.000 0.163
18 0.161 0.002 0.000 0.163
19 0.161 0.002 0.000 0.163
20 0.161 0.002 0.000 0.164
21 0.161 0.002 0.000 0.163
22 0.158 0.002 0.000 0.161
23 0.157 0.002 0.000 0.160
24 0.667 1.491 0.014 2.172
25 0.663 1.438 0.043 2.144
26 0.663 1.437 0.043 2.143
27 0.664 1.438 0.042 2.143
28 0.657 1.396 0.041 2.094
29 0.668 1.497 0.018 2.183
30 0.668 1.500 0.018 2.186
31 0.661 0.956 0.328 1.945
32 0.660 0.954 0.327 1.941
33 1.238 2.942 0.012 4.192
34 1.238 2.942 0.012 4.192
35 1.239 2.938 0.012 4.189
36 1.239 2.941 0.013 4.192
--------------------------------------------------
tot 15.56 25.87 0.94 42.37
total amount of memory used by VASP MPI-rank0 479908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11934. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 110. kBytes
HF : 23. kBytes
wavefun : 122211. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 294.733
User time (sec): 277.968
System time (sec): 16.765
Elapsed time (sec): 298.361
Maximum memory used (kb): 1544456.
Average memory used (kb): N/A
Minor page faults: 311652
Major page faults: 0
Voluntary context switches: 24274