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 15:29:58
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 0.682 0.462 0.595- 2 1.00 3 1.02
2 0.703 0.466 0.656- 1 1.00
3 0.720 0.459 0.550- 1 1.02
4 0.152 0.517 0.367- 25 1.10
5 0.209 0.609 0.367- 25 1.10
6 0.222 0.518 0.293- 25 1.10
7 0.112 0.548 0.658- 26 1.10
8 0.151 0.636 0.598- 26 1.10
9 0.108 0.550 0.539- 26 1.10
10 0.421 0.429 0.295- 27 1.10
11 0.421 0.339 0.373- 27 1.10
12 0.348 0.408 0.360- 27 1.10
13 0.529 0.269 0.573- 28 1.09
14 0.534 0.352 0.479- 28 1.09
15 0.592 0.420 0.592-
16 0.249 0.689 0.504- 29 1.10
17 0.306 0.666 0.591- 29 1.10
18 0.331 0.655 0.477- 29 1.10
19 0.442 0.618 0.558- 30 1.10
20 0.452 0.555 0.659- 30 1.10
21 0.515 0.551 0.575- 30 1.10
22 0.326 0.445 0.641- 24 1.10
23 0.311 0.377 0.547- 24 1.10
24 0.328 0.444 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.205 0.536 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.140 0.564 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.403 0.407 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.515 0.333 0.544- 13 1.09 14 1.09 36 1.36
29 0.290 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.461 0.554 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.417 0.458 0.534- 35 1.65 36 1.69 30 1.86 24 1.87
32 0.264 0.524 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.246 0.490 0.423- 25 1.42 32 1.66
34 0.199 0.512 0.595- 26 1.42 32 1.66
35 0.428 0.468 0.425- 27 1.43 31 1.65
36 0.453 0.362 0.569- 28 1.36 31 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.682113240 0.461904050 0.595209280
0.702645180 0.465672610 0.655648600
0.719960870 0.458848870 0.549785760
0.152481310 0.516711620 0.367451420
0.209132770 0.609058630 0.367250660
0.222037270 0.517924570 0.293069800
0.111897270 0.547583860 0.657503740
0.151281780 0.636266240 0.597880500
0.107946680 0.550032000 0.538597070
0.420976950 0.428858120 0.294579540
0.420598210 0.338943460 0.372877130
0.347512220 0.407572790 0.359591300
0.529328630 0.269030140 0.573100810
0.533614270 0.351527300 0.478801640
0.592372690 0.420220530 0.591642470
0.248617630 0.688985330 0.504464050
0.306427920 0.665772770 0.590911320
0.331067030 0.654631890 0.477409880
0.442236220 0.617807220 0.558481360
0.451893130 0.555322730 0.658581670
0.514915470 0.550979280 0.575040320
0.326140040 0.444655110 0.641191470
0.311267780 0.376909120 0.547232760
0.327869640 0.444082830 0.567645540
0.205350590 0.536079260 0.360447040
0.140068170 0.564202120 0.596742520
0.402627240 0.407356110 0.360239770
0.514843960 0.332589250 0.544446770
0.289587230 0.644241830 0.524458480
0.460546770 0.554468310 0.586118080
0.417215530 0.457917570 0.534062670
0.263631140 0.524027740 0.526443160
0.245855950 0.490176260 0.423496740
0.199196600 0.511619120 0.595376570
0.427903770 0.468490520 0.425192010
0.453094890 0.361857740 0.568937750
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)
0.68211324 0.46190405 0.59520928
0.70264518 0.46567261 0.65564860
0.71996087 0.45884887 0.54978576
0.15248131 0.51671162 0.36745142
0.20913277 0.60905863 0.36725066
0.22203727 0.51792457 0.29306980
0.11189727 0.54758386 0.65750374
0.15128178 0.63626624 0.59788050
0.10794668 0.55003200 0.53859707
0.42097695 0.42885812 0.29457954
0.42059821 0.33894346 0.37287713
0.34751222 0.40757279 0.35959130
0.52932863 0.26903014 0.57310081
0.53361427 0.35152730 0.47880164
0.59237269 0.42022053 0.59164247
0.24861763 0.68898533 0.50446405
0.30642792 0.66577277 0.59091132
0.33106703 0.65463189 0.47740988
0.44223622 0.61780722 0.55848136
0.45189313 0.55532273 0.65858167
0.51491547 0.55097928 0.57504032
0.32614004 0.44465511 0.64119147
0.31126778 0.37690912 0.54723276
0.32786964 0.44408283 0.56764554
0.20535059 0.53607926 0.36044704
0.14006817 0.56420212 0.59674252
0.40262724 0.40735611 0.36023977
0.51484396 0.33258925 0.54444677
0.28958723 0.64424183 0.52445848
0.46054677 0.55446831 0.58611808
0.41721553 0.45791757 0.53406267
0.26363114 0.52402774 0.52644316
0.24585595 0.49017626 0.42349674
0.19919660 0.51161912 0.59537657
0.42790377 0.46849052 0.42519201
0.45309489 0.36185774 0.56893775
position of ions in cartesian coordinates (Angst):
13.64226480 6.92856075 8.92813920
14.05290360 6.98508915 9.83472900
14.39921740 6.88273305 8.24678640
3.04962620 7.75067430 5.51177130
4.18265540 9.13587945 5.50875990
4.44074540 7.76886855 4.39604700
2.23794540 8.21375790 9.86255610
3.02563560 9.54399360 8.96820750
2.15893360 8.25048000 8.07895605
8.41953900 6.43287180 4.41869310
8.41196420 5.08415190 5.59315695
6.95024440 6.11359185 5.39386950
10.58657260 4.03545210 8.59651215
10.67228540 5.27290950 7.18202460
11.84745380 6.30330795 8.87463705
4.97235260 10.33477995 7.56696075
6.12855840 9.98659155 8.86366980
6.62134060 9.81947835 7.16114820
8.84472440 9.26710830 8.37722040
9.03786260 8.32984095 9.87872505
10.29830940 8.26468920 8.62560480
6.52280080 6.66982665 9.61787205
6.22535560 5.65363680 8.20849140
6.55739280 6.66124245 8.51468310
4.10701180 8.04118890 5.40670560
2.80136340 8.46303180 8.95113780
8.05254480 6.11034165 5.40359655
10.29687920 4.98883875 8.16670155
5.79174460 9.66362745 7.86687720
9.21093540 8.31702465 8.79177120
8.34431060 6.86876355 8.01094005
5.27262280 7.86041610 7.89664740
4.91711900 7.35264390 6.35245110
3.98393200 7.67428680 8.93064855
8.55807540 7.02735780 6.37788015
9.06189780 5.42786610 8.53406625
--------------------------------------------------------------------------------------------------------
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 473576. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5602. 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 2525
Maximum index for augmentation-charges 2261 (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) : 0.7287470E+03 (-0.1559388E+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 = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.03747802
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.00109136
eigenvalues EBANDS = 106.67394675
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = 728.74701473 eV
energy without entropy = 728.74810609 energy(sigma->0) = 728.74737851
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7456982E+03 (-0.6687710E+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 = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.03747802
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = 0.01497359
eigenvalues EBANDS = -639.04027236
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -16.95113943 eV
energy without entropy = -16.96611302 energy(sigma->0) = -16.95613063
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5497211E+03 (-0.5246466E+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 = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.03747802
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.02672169
eigenvalues EBANDS = -1188.71969441
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -566.67225676 eV
energy without entropy = -566.64553508 energy(sigma->0) = -566.66334954
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2104695E+03 (-0.2085192E+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 = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.03747802
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1399.15952164
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -777.14178126 eV
energy without entropy = -777.08536230 energy(sigma->0) = -777.12297494
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5370967E+03 (-0.5056307E+02)
number of electron 86.9999971 magnetization
augmentation part 4.4808974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 212.48597996
-V(xc)+E(xc) XCENC = 195.21676828
PAW double counting = 2623.18677848 -2602.98652763
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1571.07656248
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -240.04508288 eV
energy without entropy = -239.98866392 energy(sigma->0) = -240.02627656
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5624121E+02 (-0.7879031E+02)
number of electron 86.9999978 magnetization
augmentation part 3.5785590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -9016.37816568
-exchange EXHF = 221.65443361
-V(xc)+E(xc) XCENC = 224.29739102
PAW double counting = 10552.99748346 -10537.68516851
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -844.06536552
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -183.80387739 eV
energy without entropy = -183.74745843 energy(sigma->0) = -183.78507107
exchange ACFDT corr. = -0.35907589 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2804106E+02 (-0.1201890E+02)
number of electron 86.9999979 magnetization
augmentation part 3.3920349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8500.09096811
-exchange EXHF = 199.89568572
-V(xc)+E(xc) XCENC = 204.46056544
PAW double counting = 10543.18602670 -10525.17034634
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1349.50141605
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -211.84493842 eV
energy without entropy = -211.78851946 energy(sigma->0) = -211.82613210
exchange ACFDT corr. = -0.37596365 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5501106E+01 (-0.8285690E+01)
number of electron 86.9999980 magnetization
augmentation part 3.4996308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8567.06368223
-exchange EXHF = 201.28066595
-V(xc)+E(xc) XCENC = 205.43447535
PAW double counting = 10181.91471270 -10163.14098887
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1291.14674200
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -217.34604488 eV
energy without entropy = -217.28962592 energy(sigma->0) = -217.32723856
exchange ACFDT corr. = -0.37788790 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3228288E+01 (-0.2168219E+01)
number of electron 86.9999981 magnetization
augmentation part 3.5526894 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8720.00274120
-exchange EXHF = 207.07433687
-V(xc)+E(xc) XCENC = 210.59819134
PAW double counting = 9739.06067487 -9720.44704447
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1152.23326469
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -220.57433305 eV
energy without entropy = -220.51791411 energy(sigma->0) = -220.55552674
exchange ACFDT corr. = -0.37223790 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1132243E+01 (-0.1219490E+01)
number of electron 86.9999982 magnetization
augmentation part 3.5325624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8738.75468089
-exchange EXHF = 208.01534697
-V(xc)+E(xc) XCENC = 211.45051683
PAW double counting = 9397.78476242 -9379.35663432
entropy T*S EENTRO = -0.05641807
eigenvalues EBANDS = -1136.22140119
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.70657594 eV
energy without entropy = -221.65015787 energy(sigma->0) = -221.68776992
exchange ACFDT corr. = -0.36208168 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5047292E+00 (-0.4526891E+00)
number of electron 86.9999982 magnetization
augmentation part 3.5316862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.44946801
-exchange EXHF = 206.61779831
-V(xc)+E(xc) XCENC = 210.19956907
PAW double counting = 9173.75388836 -9155.28416493
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -1176.42444309
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.21130519 eV
energy without entropy = -222.15488636 energy(sigma->0) = -222.19249892
exchange ACFDT corr. = -0.36638285 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2081155E+00 (-0.1650507E+00)
number of electron 86.9999982 magnetization
augmentation part 3.5397157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8684.77016699
-exchange EXHF = 206.38876972
-V(xc)+E(xc) XCENC = 209.99569057
PAW double counting = 9074.73978868 -9056.23824327
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1187.91077373
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.41942066 eV
energy without entropy = -222.36300177 energy(sigma->0) = -222.40061436
exchange ACFDT corr. = -0.36549455 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8676873E-01 (-0.7381639E-01)
number of electron 86.9999982 magnetization
augmentation part 3.5384080 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.76681072
-exchange EXHF = 206.68194491
-V(xc)+E(xc) XCENC = 210.27650816
PAW double counting = 9046.96946236 -9028.48447809
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1176.55833030
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.50618938 eV
energy without entropy = -222.44977050 energy(sigma->0) = -222.48738309
exchange ACFDT corr. = -0.36666290 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3502174E-01 (-0.3257504E-01)
number of electron 86.9999982 magnetization
augmentation part 3.5340179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8701.73263031
-exchange EXHF = 206.71871759
-V(xc)+E(xc) XCENC = 210.32027476
PAW double counting = 9045.18590418 -9026.71025444
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -1171.69873720
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.54121112 eV
energy without entropy = -222.48479220 energy(sigma->0) = -222.52240481
exchange ACFDT corr. = -0.36859277 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1887989E-01 (-0.1127797E-01)
number of electron 86.9999982 magnetization
augmentation part 3.5324281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8697.71665115
-exchange EXHF = 206.62830391
-V(xc)+E(xc) XCENC = 210.23660057
PAW double counting = 9053.18152816 -9034.69965595
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1175.56573080
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56009101 eV
energy without entropy = -222.50367207 energy(sigma->0) = -222.54128470
exchange ACFDT corr. = -0.36740682 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6023698E-02 (-0.5729011E-02)
number of electron 86.9999982 magnetization
augmentation part 3.5330997 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8695.07210171
-exchange EXHF = 206.58781750
-V(xc)+E(xc) XCENC = 210.19672063
PAW double counting = 9061.85026307 -9043.36041349
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1178.14391495
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56611471 eV
energy without entropy = -222.50969577 energy(sigma->0) = -222.54730840
exchange ACFDT corr. = -0.36692084 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3443257E-02 (-0.2036750E-02)
number of electron 86.9999982 magnetization
augmentation part 3.5337413 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8695.82314546
-exchange EXHF = 206.60072651
-V(xc)+E(xc) XCENC = 210.20909709
PAW double counting = 9069.54324690 -9051.05266905
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1177.42232821
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56955797 eV
energy without entropy = -222.51313903 energy(sigma->0) = -222.55075165
exchange ACFDT corr. = -0.36781470 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1340470E-02 (-0.1115032E-02)
number of electron 86.9999982 magnetization
augmentation part 3.5335679 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.55453792
-exchange EXHF = 206.61474042
-V(xc)+E(xc) XCENC = 210.22312270
PAW double counting = 9076.14334761 -9057.65429551
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.71878997
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57089844 eV
energy without entropy = -222.51447950 energy(sigma->0) = -222.55209212
exchange ACFDT corr. = -0.36832983 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7240022E-03 (-0.4685334E-03)
number of electron 86.9999982 magnetization
augmentation part 3.5331973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.38427272
-exchange EXHF = 206.60960389
-V(xc)+E(xc) XCENC = 210.21923134
PAW double counting = 9081.04429751 -9062.55521094
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.88078577
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57162244 eV
energy without entropy = -222.51520350 energy(sigma->0) = -222.55281612
exchange ACFDT corr. = -0.36842115 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3454722E-03 (-0.2487754E-03)
number of electron 86.9999982 magnetization
augmentation part 3.5331469 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.20895757
-exchange EXHF = 206.60166599
-V(xc)+E(xc) XCENC = 210.21260616
PAW double counting = 9083.77260415 -9065.28217376
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1177.04322712
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57196791 eV
energy without entropy = -222.51554897 energy(sigma->0) = -222.55316160
exchange ACFDT corr. = -0.36869688 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1833790E-03 (-0.1245547E-03)
number of electron 86.9999982 magnetization
augmentation part 3.5332308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.23409578
-exchange EXHF = 206.60070103
-V(xc)+E(xc) XCENC = 210.21207969
PAW double counting = 9085.13684689 -9066.64565351
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1177.01754386
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57215129 eV
energy without entropy = -222.51573235 energy(sigma->0) = -222.55334498
exchange ACFDT corr. = -0.36898513 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1003595E-03 (-0.6796661E-04)
number of electron 86.9999982 magnetization
augmentation part 3.5332117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.25986101
-exchange EXHF = 206.60312469
-V(xc)+E(xc) XCENC = 210.21439766
PAW double counting = 9085.88123203 -9067.38985818
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.99680109
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57225165 eV
energy without entropy = -222.51583271 energy(sigma->0) = -222.55344533
exchange ACFDT corr. = -0.36911161 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5646421E-04 (-0.4132215E-04)
number of electron 86.9999982 magnetization
augmentation part 3.5331105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.25994141
-exchange EXHF = 206.60360671
-V(xc)+E(xc) XCENC = 210.21496434
PAW double counting = 9086.24427860 -9067.75276232
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.99796827
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57230811 eV
energy without entropy = -222.51588917 energy(sigma->0) = -222.55350180
exchange ACFDT corr. = -0.36921004 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3508174E-04 (-0.2434466E-04)
number of electron 86.9999982 magnetization
augmentation part 3.5330384 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.26000750
-exchange EXHF = 206.60252163
-V(xc)+E(xc) XCENC = 210.21414223
PAW double counting = 9086.35415193 -9067.86236704
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.99629870
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57234319 eV
energy without entropy = -222.51592425 energy(sigma->0) = -222.55353688
exchange ACFDT corr. = -0.36932669 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2133523E-04 (-0.1516835E-04)
number of electron 86.9999982 magnetization
augmentation part 3.5330061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.25904520
-exchange EXHF = 206.60206059
-V(xc)+E(xc) XCENC = 210.21381473
PAW double counting = 9086.34136745 -9067.84934058
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.99673576
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57236453 eV
energy without entropy = -222.51594559 energy(sigma->0) = -222.55355822
exchange ACFDT corr. = -0.36940797 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1341030E-04 (-0.9472568E-05)
number of electron 86.9999982 magnetization
augmentation part 3.5329801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.25833018
-exchange EXHF = 206.60220193
-V(xc)+E(xc) XCENC = 210.21398014
PAW double counting = 9086.28973956 -9067.79756019
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.99792344
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57237794 eV
energy without entropy = -222.51595900 energy(sigma->0) = -222.55357163
exchange ACFDT corr. = -0.36945885 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8524724E-05 (-0.6205726E-05)
number of electron 86.9999982 magnetization
augmentation part 3.5329505 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8696.26272132
-exchange EXHF = 206.60225821
-V(xc)+E(xc) XCENC = 210.21412352
PAW double counting = 9086.23751284 -9067.74522437
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1176.99391005
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57238646 eV
energy without entropy = -222.51596752 energy(sigma->0) = -222.55358015
exchange ACFDT corr. = -0.36950510 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.0194
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 -66.6559 2 -38.0336 3 -37.9452 4 -37.5531 5 -37.6647
6 -37.5647 7 -37.4684 8 -37.5455 9 -37.4975 10 -37.4631
11 -37.5254 12 -37.3455 13 -38.3034 14 -38.2207 15 -36.8919
16 -37.6530 17 -37.5971 18 -37.5722 19 -37.4954 20 -37.4756
21 -37.3281 22 -37.7609 23 -37.7471 24 -54.0268 25 -55.7426
26 -55.6746 27 -55.6039 28 -56.7905 29 -54.1408 30 -54.0200
31 -90.0450 32 -89.7835 33 -73.8818 34 -73.7891 35 -73.9612
36 -75.0915
E-fermi : -4.2851 XC(G=0): -0.8415 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.8912 2.00000
2 -27.7773 2.00000
3 -27.5871 2.00000
4 -27.3264 2.00000
5 -21.0790 2.00000
6 -19.7206 2.00000
7 -19.1276 2.00000
8 -18.7761 2.00000
9 -18.4689 2.00000
10 -18.4032 2.00000
11 -18.3478 2.00000
12 -18.0645 2.00000
13 -14.5556 2.00000
14 -14.0326 2.00000
15 -13.2312 2.00000
16 -12.9922 2.00000
17 -12.8876 2.00000
18 -12.2416 2.00000
19 -12.1845 2.00000
20 -12.0425 2.00000
21 -11.9097 2.00000
22 -11.8035 2.00000
23 -11.6227 2.00000
24 -11.3786 2.00000
25 -11.3044 2.00000
26 -11.2699 2.00000
27 -10.7135 2.00000
28 -10.6417 2.00000
29 -10.4342 2.00000
30 -10.3713 2.00000
31 -10.2502 2.00000
32 -9.8980 2.00000
33 -9.2424 2.00000
34 -8.9578 2.00000
35 -8.6510 2.00000
36 -8.3456 2.00000
37 -8.1735 2.00000
38 -8.1167 2.00000
39 -7.9711 2.00000
40 -7.6393 2.00000
41 -7.4569 2.00000
42 -7.3152 2.00000
43 -5.1491 2.00000
44 -4.2853 1.00000
45 -1.0409 -0.00000
46 -0.3251 -0.00000
47 0.0843 -0.00000
48 0.1953 -0.00000
49 0.2991 -0.00000
50 0.3940 -0.00000
51 0.4741 -0.00000
52 0.6186 -0.00000
53 0.6740 -0.00000
54 0.7783 -0.00000
55 0.8670 -0.00000
56 0.9485 -0.00000
57 0.9872 -0.00000
58 1.0228 -0.00000
59 1.0807 0.00000
60 1.1330 0.00000
61 1.2824 0.00000
62 1.3952 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
13.066 15.677 0.001 -0.002 -0.007 0.006 -0.006 -0.021
15.677 18.810 0.002 -0.003 -0.009 0.008 -0.007 -0.025
0.001 0.002 -6.503 -0.010 -0.031 -8.829 -0.015 -0.049
-0.002 -0.003 -0.010 -6.559 0.008 -0.015 -8.918 0.012
-0.007 -0.009 -0.031 0.008 -6.535 -0.049 0.012 -8.880
0.006 0.008 -8.829 -0.015 -0.049 -11.301 -0.023 -0.075
-0.006 -0.007 -0.015 -8.918 0.012 -0.023 -11.440 0.019
-0.021 -0.025 -0.049 0.012 -8.880 -0.075 0.019 -11.380
total augmentation occupancy for first ion, spin component: 1
7.029 -3.137 -0.070 0.294 1.166 0.002 -0.079 -0.331
-3.137 1.524 0.159 -0.240 -0.939 -0.009 0.049 0.202
-0.070 0.159 1.616 0.013 -0.229 -0.127 -0.023 0.004
0.294 -0.240 0.013 2.463 -0.046 -0.023 -0.493 0.035
1.166 -0.939 -0.229 -0.046 2.100 0.005 0.035 -0.343
0.002 -0.009 -0.127 -0.023 0.005 0.010 0.006 0.002
-0.079 0.049 -0.023 -0.493 0.035 0.006 0.099 -0.010
-0.331 0.202 0.004 0.035 -0.343 0.002 -0.010 0.062
------------------------ 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 2946.00002 1035.95968 1762.71449 -1097.33958 186.52659 230.89377
Hartree 3789.84242 2219.88992 2686.53307 -879.33496 160.02882 222.38189
E(xc) -257.45601 -258.12475 -257.72330 -0.32231 -0.00534 0.03224
Local -7631.18169 -4183.19796 -5324.70895 1956.18412 -344.73746 -455.03382
n-local -103.78807 -105.90445 -106.59717 0.29088 2.53726 1.79409
augment 15.85278 17.52583 16.31431 0.99571 -0.55696 -0.47668
Kinetic 1321.13489 1359.84608 1312.14728 16.89594 -4.89881 0.07771
Fock -23.10266 -23.55735 -23.42685 -0.13973 0.37382 0.38595
-------------------------------------------------------------------------------------
Total 63.6501569 68.7854828 71.6013512 -2.7699374 -0.7320926 0.0551534
in kB 22.6619641 24.4903425 25.4929026 -0.9862069 -0.2606538 0.0196368
external PRESSURE = 24.2150697 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
-----------------------------------------------------------------------------------------------
-.648E+02 -.307E+01 -.857E+01 0.419E+02 0.142E+02 0.222E+01 0.191E+02 -.910E+01 0.509E+01
-.427E+02 -.601E+01 -.693E+02 0.459E+02 0.609E+01 0.774E+02 -.296E+01 -.629E+00 -.678E+01
-.646E+02 0.119E+01 0.457E+02 0.696E+02 -.211E+01 -.508E+02 -.506E+01 0.641E-01 0.466E+01
0.857E+02 0.121E+02 0.257E+02 -.910E+02 -.136E+02 -.252E+02 0.524E+01 0.145E+01 -.479E+00
0.215E+02 -.760E+02 0.317E+02 -.211E+02 0.814E+02 -.313E+02 -.351E+00 -.540E+01 -.420E+00
0.476E+01 0.777E+01 0.872E+02 -.307E+01 -.915E+01 -.923E+02 -.167E+01 0.136E+01 0.509E+01
0.619E+02 0.541E+01 -.641E+02 -.647E+02 -.667E+01 0.686E+02 0.283E+01 0.125E+01 -.457E+01
0.260E+02 -.773E+02 -.175E+02 -.250E+02 0.826E+02 0.176E+02 -.104E+01 -.529E+01 -.124E+00
0.764E+02 0.204E+01 0.358E+02 -.796E+02 -.310E+01 -.400E+02 0.319E+01 0.105E+01 0.424E+01
-.269E+02 -.543E+01 0.884E+02 0.287E+02 0.704E+01 -.933E+02 -.183E+01 -.162E+01 0.495E+01
-.211E+02 0.806E+02 0.284E+02 0.229E+02 -.856E+02 -.275E+02 -.174E+01 0.505E+01 -.860E+00
0.515E+02 0.269E+02 0.433E+02 -.571E+02 -.268E+02 -.434E+02 0.554E+01 -.484E-01 0.738E-01
-.393E+02 0.751E+02 -.264E+02 0.411E+02 -.804E+02 0.290E+02 -.166E+01 0.515E+01 -.234E+01
-.572E+02 0.123E+02 0.564E+02 0.593E+02 -.107E+02 -.617E+02 -.214E+01 -.155E+01 0.514E+01
-.227E+02 0.240E+01 -.136E+02 0.239E+02 -.294E+01 0.133E+02 0.247E-01 -.242E+00 -.108E+00
0.412E+02 -.739E+02 0.145E+02 -.451E+02 0.771E+02 -.159E+02 0.384E+01 -.324E+01 0.141E+01
-.169E+02 -.536E+02 -.612E+02 0.185E+02 0.552E+02 0.659E+02 -.161E+01 -.159E+01 -.473E+01
-.425E+02 -.509E+02 0.389E+02 0.465E+02 0.517E+02 -.423E+02 -.396E+01 -.787E+00 0.337E+01
-.851E+01 -.772E+02 0.659E+01 0.682E+01 0.817E+02 -.858E+01 0.169E+01 -.459E+01 0.197E+01
-.106E+02 -.226E+02 -.795E+02 0.981E+01 0.227E+02 0.847E+02 0.759E+00 -.111E+00 -.518E+01
-.758E+02 -.258E+02 -.531E+01 0.810E+02 0.256E+02 0.453E+01 -.526E+01 0.206E+00 0.769E+00
0.747E+01 0.153E+02 -.874E+02 -.770E+01 -.153E+02 0.926E+02 0.224E+00 0.231E-01 -.516E+01
0.304E+02 0.823E+02 -.340E+01 -.320E+02 -.870E+02 0.202E+01 0.157E+01 0.472E+01 0.138E+01
0.310E+02 0.750E+02 -.103E+03 -.303E+02 -.726E+02 0.101E+03 -.556E+00 -.237E+01 0.195E+01
0.153E+03 -.665E+02 0.198E+03 -.157E+03 0.691E+02 -.202E+03 0.352E+01 -.265E+01 0.440E+01
0.224E+03 -.870E+02 -.712E+02 -.230E+03 0.902E+02 0.717E+02 0.530E+01 -.315E+01 -.459E+00
-.865E+00 0.121E+03 0.217E+03 -.192E+01 -.125E+03 -.222E+03 0.269E+01 0.378E+01 0.470E+01
-.219E+03 0.141E+03 -.304E+01 0.226E+03 -.143E+03 0.940E+00 -.723E+01 0.384E+01 0.253E+01
-.784E+01 -.178E+03 -.170E+02 0.722E+01 0.175E+03 0.171E+02 0.611E+00 0.272E+01 0.123E-02
-.100E+03 -.122E+03 -.855E+02 0.100E+03 0.121E+03 0.845E+02 0.399E+00 0.135E+01 0.107E+01
-.242E+02 -.338E+02 -.757E+02 0.228E+02 0.376E+02 0.760E+02 0.123E+01 -.336E+01 -.651E+00
0.711E+00 -.346E+02 -.469E+02 0.844E+00 0.364E+02 0.474E+02 -.186E+01 -.189E+01 -.525E+00
0.694E+02 0.136E+03 0.145E+03 -.535E+02 -.166E+03 -.149E+03 -.140E+02 0.265E+02 0.346E+01
0.125E+03 0.110E+03 -.204E+03 -.117E+03 -.137E+03 0.225E+03 -.693E+01 0.236E+02 -.182E+02
-.167E+03 -.130E+03 0.169E+03 0.186E+03 0.159E+03 -.176E+03 -.162E+02 -.259E+02 0.623E+01
-.225E+01 0.194E+03 -.178E+03 -.237E+02 -.207E+03 0.200E+03 0.238E+02 0.107E+02 -.199E+02
-----------------------------------------------------------------------------------------------
-.506E+01 -.231E+02 0.109E+02 -.853E-13 -.284E-13 -.853E-13 0.540E+01 0.192E+02 -.797E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.64226 6.92856 8.92814 -2.230800 1.118621 -0.812955
14.05290 6.98509 9.83473 0.135746 -0.569137 1.044184
14.39922 6.88273 8.24679 -0.348600 -0.847596 -0.227099
3.04963 7.75067 5.51177 0.216848 0.041943 0.004662
4.18266 9.13588 5.50876 0.009469 -0.201675 0.001529
4.44075 7.76887 4.39605 -0.043601 0.034979 0.195141
2.23795 8.21376 9.86256 0.152949 0.051225 -0.221758
3.02564 9.54399 8.96821 -0.028484 -0.255923 -0.002724
2.15893 8.25048 8.07896 0.168053 0.035546 0.204647
8.41954 6.43287 4.41869 -0.076080 -0.075001 0.246852
8.41196 5.08415 5.59316 -0.079983 0.245254 -0.043791
6.95024 6.11359 5.39387 0.271102 0.010683 0.024527
10.58657 4.03545 8.59651 0.047537 0.153529 0.117768
10.67229 5.27291 7.18202 -0.139768 -0.071178 0.110893
11.84745 6.30331 8.87464 1.261342 -0.792366 -0.456727
4.97235 10.33478 7.56696 0.162417 -0.161842 0.060166
6.12856 9.98659 8.86367 -0.071807 -0.074850 -0.198924
6.62134 9.81948 7.16115 -0.170526 -0.038349 0.134124
8.84472 9.26711 8.37722 0.071730 -0.226053 0.058325
9.03786 8.32984 9.87873 0.045172 -0.003256 -0.227635
10.29831 8.26469 8.62560 -0.240579 0.007685 0.014401
6.52280 6.66983 9.61787 0.002502 0.002296 -0.220615
6.22536 5.65364 8.20849 0.049423 0.212957 0.057213
6.55739 6.66124 8.51468 0.135738 -0.079449 0.028382
4.10701 8.04119 5.40671 0.113045 -0.121147 0.150405
2.80136 8.46303 8.95114 0.118153 -0.112313 -0.000458
8.05254 6.11034 5.40360 0.032158 0.136274 0.091484
10.29688 4.98884 8.16670 -0.121564 1.555380 0.563899
5.79174 9.66363 7.86688 0.021172 0.001878 0.007496
9.21094 8.31702 8.79177 0.052763 -0.079191 0.087520
8.34431 6.86876 8.01094 -0.145405 0.308864 -0.422391
5.27262 7.86042 7.89665 -0.406686 -0.110296 -0.120700
4.91712 7.35264 6.35245 -0.146977 0.418839 0.209000
3.98393 7.67429 8.93065 0.084583 0.324722 -0.364244
8.55808 7.02736 6.37788 -0.195193 -0.473855 0.320588
9.06190 5.42787 8.53407 1.294152 -0.367198 -0.413184
-----------------------------------------------------------------------------------
total drift: 0.006113 -0.020903 0.007734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -222.5723864647 eV
energy without entropy= -222.5159675225 energy(sigma->0) = -222.55358015
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.996 2.052 0.016 3.064
2 0.169 0.004 0.000 0.174
3 0.162 0.004 0.000 0.166
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 0.166 0.002 0.000 0.169
8 0.166 0.002 0.000 0.169
9 0.166 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.169
12 0.165 0.002 0.000 0.167
13 0.165 0.002 0.000 0.168
14 0.163 0.002 0.000 0.166
15 0.086 0.000 0.000 0.086
16 0.161 0.002 0.000 0.163
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 0.163
21 0.159 0.002 0.000 0.161
22 0.158 0.002 0.000 0.160
23 0.157 0.002 0.000 0.160
24 0.667 1.492 0.014 2.172
25 0.663 1.439 0.043 2.146
26 0.663 1.437 0.043 2.143
27 0.664 1.438 0.042 2.143
28 0.681 1.340 0.042 2.063
29 0.667 1.498 0.018 2.183
30 0.668 1.502 0.018 2.187
31 0.665 0.951 0.317 1.933
32 0.659 0.953 0.328 1.940
33 1.237 2.943 0.012 4.192
34 1.238 2.942 0.012 4.192
35 1.239 2.938 0.012 4.189
36 1.245 2.933 0.015 4.192
--------------------------------------------------
tot 15.47 25.91 0.93 42.31
total amount of memory used by VASP MPI-rank0 479840. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11866. 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): 291.613
User time (sec): 274.280
System time (sec): 17.333
Elapsed time (sec): 294.947
Maximum memory used (kb): 1535940.
Average memory used (kb): N/A
Minor page faults: 362126
Major page faults: 0
Voluntary context switches: 25483