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 0.660 0.474 0.596- 2 1.01 3 1.02
2 0.682 0.473 0.657- 1 1.01
3 0.698 0.468 0.550- 1 1.02
4 0.154 0.516 0.368- 25 1.10
5 0.212 0.608 0.366- 25 1.10
6 0.223 0.516 0.293- 25 1.10
7 0.114 0.546 0.658- 26 1.10
8 0.153 0.635 0.598- 26 1.10
9 0.110 0.548 0.539- 26 1.10
10 0.422 0.427 0.295- 27 1.10
11 0.422 0.338 0.373- 27 1.10
12 0.349 0.406 0.360- 27 1.10
13 0.532 0.269 0.573- 28 1.09
14 0.535 0.352 0.478- 28 1.09
15 0.600 0.425 0.591-
16 0.250 0.688 0.504- 29 1.10
17 0.308 0.665 0.590- 29 1.10
18 0.333 0.654 0.477- 29 1.10
19 0.444 0.617 0.558- 30 1.10
20 0.454 0.555 0.658- 30 1.10
21 0.517 0.551 0.575- 30 1.10
22 0.328 0.444 0.641- 24 1.10
23 0.313 0.376 0.547- 24 1.10
24 0.330 0.443 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.207 0.535 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.142 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.404 0.406 0.361- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.516 0.331 0.543- 13 1.09 14 1.09 36 1.36
29 0.291 0.643 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.462 0.554 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.419 0.457 0.534- 35 1.65 36 1.70 30 1.86 24 1.87
32 0.265 0.523 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.248 0.489 0.424- 25 1.42 32 1.66
34 0.201 0.511 0.596- 26 1.42 32 1.66
35 0.430 0.467 0.425- 27 1.43 31 1.65
36 0.455 0.362 0.570- 28 1.36 31 1.70
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)
0.660310010 0.473697440 0.596051740
0.681605260 0.473165240 0.656986430
0.697991920 0.468361930 0.550418720
0.154131760 0.516148160 0.368098020
0.211569260 0.607741900 0.366370520
0.223381060 0.515520380 0.293043810
0.113713600 0.546090710 0.657608250
0.152667060 0.634837950 0.597555680
0.109702240 0.547961260 0.538682450
0.422466730 0.427256090 0.294709220
0.422473350 0.337527230 0.373208470
0.349256370 0.406035910 0.360255350
0.531655970 0.268571070 0.573173620
0.535198420 0.351644970 0.478105210
0.600080620 0.425401220 0.590960830
0.250219140 0.687862230 0.504357340
0.308375860 0.664867850 0.590468860
0.332619190 0.653650160 0.476814680
0.443791100 0.617371050 0.558456540
0.453698890 0.554830360 0.658469320
0.516673080 0.550729810 0.574866590
0.327995670 0.443547000 0.641166620
0.313286380 0.375978880 0.547026760
0.329808490 0.443134150 0.567624840
0.207148880 0.534698070 0.360394800
0.141781390 0.562666840 0.596749580
0.404369360 0.405872300 0.360538160
0.516077670 0.331186810 0.543158050
0.291318170 0.643230220 0.524146660
0.462295650 0.554078970 0.585986640
0.419090890 0.457467540 0.534069750
0.265452660 0.522980490 0.526450610
0.247619170 0.488937450 0.423590980
0.201170660 0.510568620 0.595612520
0.429900980 0.467186550 0.425190920
0.455359110 0.361520130 0.569541080
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)
0.66031001 0.47369744 0.59605174
0.68160526 0.47316524 0.65698643
0.69799192 0.46836193 0.55041872
0.15413176 0.51614816 0.36809802
0.21156926 0.60774190 0.36637052
0.22338106 0.51552038 0.29304381
0.11371360 0.54609071 0.65760825
0.15266706 0.63483795 0.59755568
0.10970224 0.54796126 0.53868245
0.42246673 0.42725609 0.29470922
0.42247335 0.33752723 0.37320847
0.34925637 0.40603591 0.36025535
0.53165597 0.26857107 0.57317362
0.53519842 0.35164497 0.47810521
0.60008062 0.42540122 0.59096083
0.25021914 0.68786223 0.50435734
0.30837586 0.66486785 0.59046886
0.33261919 0.65365016 0.47681468
0.44379110 0.61737105 0.55845654
0.45369889 0.55483036 0.65846932
0.51667308 0.55072981 0.57486659
0.32799567 0.44354700 0.64116662
0.31328638 0.37597888 0.54702676
0.32980849 0.44313415 0.56762484
0.20714888 0.53469807 0.36039480
0.14178139 0.56266684 0.59674958
0.40436936 0.40587230 0.36053816
0.51607767 0.33118681 0.54315805
0.29131817 0.64323022 0.52414666
0.46229565 0.55407897 0.58598664
0.41909089 0.45746754 0.53406975
0.26545266 0.52298049 0.52645061
0.24761917 0.48893745 0.42359098
0.20117066 0.51056862 0.59561252
0.42990098 0.46718655 0.42519092
0.45535911 0.36152013 0.56954108
position of ions in cartesian coordinates (Angst):
13.20620020 7.10546160 8.94077610
13.63210520 7.09747860 9.85479645
13.95983840 7.02542895 8.25628080
3.08263520 7.74222240 5.52147030
4.23138520 9.11612850 5.49555780
4.46762120 7.73280570 4.39565715
2.27427200 8.19136065 9.86412375
3.05334120 9.52256925 8.96333520
2.19404480 8.21941890 8.08023675
8.44933460 6.40884135 4.42063830
8.44946700 5.06290845 5.59812705
6.98512740 6.09053865 5.40383025
10.63311940 4.02856605 8.59760430
10.70396840 5.27467455 7.17157815
12.00161240 6.38101830 8.86441245
5.00438280 10.31793345 7.56536010
6.16751720 9.97301775 8.85703290
6.65238380 9.80475240 7.15222020
8.87582200 9.26056575 8.37684810
9.07397780 8.32245540 9.87703980
10.33346160 8.26094715 8.62299885
6.55991340 6.65320500 9.61749930
6.26572760 5.63968320 8.20540140
6.59616980 6.64701225 8.51437260
4.14297760 8.02047105 5.40592200
2.83562780 8.44000260 8.95124370
8.08738720 6.08808450 5.40807240
10.32155340 4.96780215 8.14737075
5.82636340 9.64845330 7.86219990
9.24591300 8.31118455 8.78979960
8.38181780 6.86201310 8.01104625
5.30905320 7.84470735 7.89675915
4.95238340 7.33406175 6.35386470
4.02341320 7.65852930 8.93418780
8.59801960 7.00779825 6.37786380
9.10718220 5.42280195 8.54311620
--------------------------------------------------------------------------------------------------------
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 473577. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5603. 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 2537
Maximum index for augmentation-charges 2254 (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) : 0.7322197E+03 (-0.1559045E+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 = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.34684597
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.01322339
eigenvalues EBANDS = 107.64858580
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = 732.21966917 eV
energy without entropy = 732.23289255 energy(sigma->0) = 732.22407696
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7488351E+03 (-0.6714772E+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 = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.34684597
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = 0.02658051
eigenvalues EBANDS = -641.22636215
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -16.61547489 eV
energy without entropy = -16.64205540 energy(sigma->0) = -16.62433506
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5520686E+03 (-0.5267246E+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 = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.34684597
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.03411592
eigenvalues EBANDS = -1193.23423259
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -568.68404176 eV
energy without entropy = -568.64992584 energy(sigma->0) = -568.67266978
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2101292E+03 (-0.2081251E+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 = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.34684597
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1403.34116275
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -778.81327496 eV
energy without entropy = -778.75685600 energy(sigma->0) = -778.79446864
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5378114E+03 (-0.4964546E+02)
number of electron 86.9999954 magnetization
augmentation part 4.4820515 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8386.99072359
-exchange EXHF = 212.73921805
-V(xc)+E(xc) XCENC = 195.45540436
PAW double counting = 2623.18677848 -2602.98652763
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1574.72600768
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -241.00187444 eV
energy without entropy = -240.94545548 energy(sigma->0) = -240.98306812
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5308935E+02 (-0.7386398E+02)
number of electron 86.9999961 magnetization
augmentation part 3.6004578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -9099.72702605
-exchange EXHF = 221.66653230
-V(xc)+E(xc) XCENC = 224.26058649
PAW double counting = 10539.58562550 -10524.28710318
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -841.73111937
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -187.91252074 eV
energy without entropy = -187.85610178 energy(sigma->0) = -187.89371442
exchange ACFDT corr. = -0.33831668 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2711719E+02 (-0.1130556E+02)
number of electron 86.9999962 magnetization
augmentation part 3.4174075 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8592.42843837
-exchange EXHF = 200.56544384
-V(xc)+E(xc) XCENC = 205.00246254
PAW double counting = 10553.69973421 -10535.73010602
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1338.45878789
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -215.02970811 eV
energy without entropy = -214.97328915 energy(sigma->0) = -215.01090179
exchange ACFDT corr. = -0.38337444 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5089906E+01 (-0.7335339E+01)
number of electron 86.9999961 magnetization
augmentation part 3.5188038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8660.93212362
-exchange EXHF = 201.96891307
-V(xc)+E(xc) XCENC = 205.98320735
PAW double counting = 10195.38210559 -10176.65438544
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1278.18731485
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -220.11961434 eV
energy without entropy = -220.06319538 energy(sigma->0) = -220.10080802
exchange ACFDT corr. = -0.43675291 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2833449E+01 (-0.1894385E+01)
number of electron 86.9999960 magnetization
augmentation part 3.5704710 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8808.80060498
-exchange EXHF = 207.60163595
-V(xc)+E(xc) XCENC = 210.97030079
PAW double counting = 9757.71921353 -9739.13713730
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1143.62645535
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.95306379 eV
energy without entropy = -222.89664483 energy(sigma->0) = -222.93425747
exchange ACFDT corr. = -0.46095432 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9415174E+00 (-0.1176606E+01)
number of electron 86.9999961 magnetization
augmentation part 3.5502255 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8821.37409671
-exchange EXHF = 208.61029862
-V(xc)+E(xc) XCENC = 211.84198922
PAW double counting = 9426.07575901 -9407.67593576
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1133.69257915
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -223.89458120 eV
energy without entropy = -223.83816224 energy(sigma->0) = -223.87577488
exchange ACFDT corr. = -0.46715983 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5237069E+00 (-0.3218532E+00)
number of electron 86.9999961 magnetization
augmentation part 3.5466323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8775.17363370
-exchange EXHF = 207.26151263
-V(xc)+E(xc) XCENC = 210.60985967
PAW double counting = 9205.69637041 -9187.25476033
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1177.87762031
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.41828807 eV
energy without entropy = -224.36186911 energy(sigma->0) = -224.39948175
exchange ACFDT corr. = -0.46808812 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1619185E+00 (-0.1621258E+00)
number of electron 86.9999960 magnetization
augmentation part 3.5559359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8767.32960471
-exchange EXHF = 206.95780346
-V(xc)+E(xc) XCENC = 210.35159542
PAW double counting = 9105.56759940 -9087.09390342
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1185.35368033
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.58020662 eV
energy without entropy = -224.52378766 energy(sigma->0) = -224.56140030
exchange ACFDT corr. = -0.46848153 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8280895E-01 (-0.5510054E-01)
number of electron 86.9999960 magnetization
augmentation part 3.5575890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.93996050
-exchange EXHF = 207.26631833
-V(xc)+E(xc) XCENC = 210.65184489
PAW double counting = 9079.84418725 -9061.39053940
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.41484971
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.66301556 eV
energy without entropy = -224.60659660 energy(sigma->0) = -224.64420924
exchange ACFDT corr. = -0.46850917 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3056764E-01 (-0.2908072E-01)
number of electron 86.9999960 magnetization
augmentation part 3.5527364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8784.59375364
-exchange EXHF = 207.34908505
-V(xc)+E(xc) XCENC = 210.73788983
PAW double counting = 9080.71604147 -9062.27730244
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1168.94552704
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.69358320 eV
energy without entropy = -224.63716424 energy(sigma->0) = -224.67477688
exchange ACFDT corr. = -0.46777264 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1594790E-01 (-0.1003740E-01)
number of electron 86.9999961 magnetization
augmentation part 3.5508088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8781.08604569
-exchange EXHF = 207.22386987
-V(xc)+E(xc) XCENC = 210.62586731
PAW double counting = 9088.02610726 -9069.58095162
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1172.23836179
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.70953110 eV
energy without entropy = -224.65311214 energy(sigma->0) = -224.69072478
exchange ACFDT corr. = -0.46675674 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5776554E-02 (-0.4360261E-02)
number of electron 86.9999961 magnetization
augmentation part 3.5519400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8778.75913488
-exchange EXHF = 207.17162238
-V(xc)+E(xc) XCENC = 210.57692856
PAW double counting = 9096.74560882 -9078.29245351
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1174.47786259
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.71530766 eV
energy without entropy = -224.65888870 energy(sigma->0) = -224.69650134
exchange ACFDT corr. = -0.46607716 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2656844E-02 (-0.1754299E-02)
number of electron 86.9999961 magnetization
augmentation part 3.5527751 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.21548267
-exchange EXHF = 207.19818138
-V(xc)+E(xc) XCENC = 210.60067191
PAW double counting = 9105.10858853 -9086.65518777
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1174.07471944
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.71796450 eV
energy without entropy = -224.66154554 energy(sigma->0) = -224.69915818
exchange ACFDT corr. = -0.46579075 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1137596E-02 (-0.8762823E-03)
number of electron 86.9999961 magnetization
augmentation part 3.5526090 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.87135477
-exchange EXHF = 207.21522553
-V(xc)+E(xc) XCENC = 210.61687269
PAW double counting = 9111.59884897 -9093.14702516
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.45165293
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.71910210 eV
energy without entropy = -224.66268314 energy(sigma->0) = -224.70029578
exchange ACFDT corr. = -0.46566500 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5810333E-03 (-0.3858335E-03)
number of electron 86.9999961 magnetization
augmentation part 3.5523024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.81739257
-exchange EXHF = 207.20559021
-V(xc)+E(xc) XCENC = 210.60900028
PAW double counting = 9116.07556304 -9097.62377418
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.48865347
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.71968313 eV
energy without entropy = -224.66326417 energy(sigma->0) = -224.70087681
exchange ACFDT corr. = -0.46558628 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2753275E-03 (-0.2017452E-03)
number of electron 86.9999961 magnetization
augmentation part 3.5523451 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.59477030
-exchange EXHF = 207.19638178
-V(xc)+E(xc) XCENC = 210.60109710
PAW double counting = 9118.80101325 -9100.34809615
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.69556769
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.71995846 eV
energy without entropy = -224.66353950 energy(sigma->0) = -224.70115214
exchange ACFDT corr. = -0.46553746 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1532960E-03 (-0.9890496E-04)
number of electron 86.9999961 magnetization
augmentation part 3.5524648 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.55695375
-exchange EXHF = 207.19654352
-V(xc)+E(xc) XCENC = 210.60140798
PAW double counting = 9120.30270583 -9101.84920648
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.73459241
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.72011175 eV
energy without entropy = -224.66369280 energy(sigma->0) = -224.70130543
exchange ACFDT corr. = -0.46552826 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7958995E-04 (-0.5555060E-04)
number of electron 86.9999961 magnetization
augmentation part 3.5524808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.59992841
-exchange EXHF = 207.19884185
-V(xc)+E(xc) XCENC = 210.60358404
PAW double counting = 9121.07789071 -9102.62429093
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.69627215
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.72019134 eV
energy without entropy = -224.66377239 energy(sigma->0) = -224.70138502
exchange ACFDT corr. = -0.46554454 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4643280E-04 (-0.3189939E-04)
number of electron 86.9999961 magnetization
augmentation part 3.5524222 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.61029183
-exchange EXHF = 207.19901836
-V(xc)+E(xc) XCENC = 210.60383100
PAW double counting = 9121.46132817 -9103.00766992
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.68643712
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.72023778 eV
energy without entropy = -224.66381882 energy(sigma->0) = -224.70143146
exchange ACFDT corr. = -0.46556574 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2714655E-04 (-0.1884251E-04)
number of electron 86.9999961 magnetization
augmentation part 3.5523739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.59183556
-exchange EXHF = 207.19799616
-V(xc)+E(xc) XCENC = 210.60297559
PAW double counting = 9121.62790282 -9103.17407949
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.70320801
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.72026492 eV
energy without entropy = -224.66384596 energy(sigma->0) = -224.70145860
exchange ACFDT corr. = -0.46558399 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1653379E-04 (-0.1143980E-04)
number of electron 86.9999961 magnetization
augmentation part 3.5523552 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.58345312
-exchange EXHF = 207.19756680
-V(xc)+E(xc) XCENC = 210.60262946
PAW double counting = 9121.66868972 -9103.21469125
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.71100664
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.72028146 eV
energy without entropy = -224.66386250 energy(sigma->0) = -224.70147514
exchange ACFDT corr. = -0.46560002 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1017536E-04 (-0.7017826E-05)
number of electron 86.9999961 magnetization
augmentation part 3.5523425 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.58648033
-exchange EXHF = 207.19768002
-V(xc)+E(xc) XCENC = 210.60275568
PAW double counting = 9121.65345154 -9103.19934098
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.70834113
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.72029163 eV
energy without entropy = -224.66387267 energy(sigma->0) = -224.70148531
exchange ACFDT corr. = -0.46561474 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6328370E-05 (-0.4438514E-05)
number of electron 86.9999961 magnetization
augmentation part 3.5523259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5821.62145369
-Hartree energ DENC = -8779.58842437
-exchange EXHF = 207.19768615
-V(xc)+E(xc) XCENC = 210.60284802
PAW double counting = 9121.62582535 -9103.17163481
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.70666116
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.72029796 eV
energy without entropy = -224.66387900 energy(sigma->0) = -224.70149164
exchange ACFDT corr. = -0.46562751 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.0403
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 -66.7871 2 -38.1066 3 -38.1497 4 -37.5183 5 -37.6200
6 -37.5239 7 -37.4488 8 -37.5205 9 -37.4770 10 -37.3736
11 -37.4038 12 -37.2553 13 -37.8979 14 -37.9203 15 -37.1088
16 -37.6036 17 -37.5449 18 -37.5193 19 -37.3995 20 -37.3911
21 -37.2173 22 -37.6730 23 -37.6535 24 -53.9351 25 -55.7098
26 -55.6515 27 -55.5041 28 -56.0840 29 -54.0895 30 -53.9180
31 -89.9131 32 -89.7237 33 -73.8343 34 -73.7503 35 -73.8565
36 -74.8533
E-fermi : -3.3804 XC(G=0): -0.8350 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.6349 2.00000
2 -27.7327 2.00000
3 -27.4734 2.00000
4 -27.2844 2.00000
5 -21.4135 2.00000
6 -19.6230 2.00000
7 -19.0370 2.00000
8 -18.7181 2.00000
9 -18.3873 2.00000
10 -18.3187 2.00000
11 -18.2498 2.00000
12 -17.7678 2.00000
13 -14.3464 2.00000
14 -13.9585 2.00000
15 -13.0861 2.00000
16 -12.8955 2.00000
17 -12.6333 2.00000
18 -12.1902 2.00000
19 -12.1324 2.00000
20 -11.9342 2.00000
21 -11.8147 2.00000
22 -11.7612 2.00000
23 -11.5628 2.00000
24 -11.4506 2.00000
25 -11.2834 2.00000
26 -11.1385 2.00000
27 -10.6536 2.00000
28 -10.5903 2.00000
29 -10.3413 2.00000
30 -10.2660 2.00000
31 -10.1848 2.00000
32 -10.0131 2.00000
33 -9.7684 2.00000
34 -8.9951 2.00000
35 -8.8826 2.00000
36 -8.4909 2.00000
37 -8.2778 2.00000
38 -8.1223 2.00000
39 -7.8452 2.00000
40 -7.5546 2.00000
41 -7.4046 2.00000
42 -7.2705 2.00000
43 -5.6731 2.00000
44 -3.3807 1.00000
45 -0.3565 -0.00000
46 -0.0660 -0.00000
47 0.1437 -0.00000
48 0.2413 -0.00000
49 0.4081 -0.00000
50 0.5000 -0.00000
51 0.5795 -0.00000
52 0.6682 -0.00000
53 0.7357 -0.00000
54 0.8378 -0.00000
55 0.8839 -0.00000
56 0.9641 -0.00000
57 0.9863 -0.00000
58 1.0146 -0.00000
59 1.1004 -0.00000
60 1.1998 -0.00000
61 1.4068 -0.00000
62 1.4117 -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
13.088 15.703 0.002 -0.002 -0.006 0.010 -0.004 -0.016
15.703 18.842 0.003 -0.002 -0.008 0.012 -0.005 -0.020
0.002 0.003 -6.492 -0.008 -0.028 -8.812 -0.013 -0.043
-0.002 -0.002 -0.008 -6.575 0.005 -0.013 -8.944 0.007
-0.006 -0.008 -0.028 0.005 -6.565 -0.043 0.007 -8.928
0.010 0.012 -8.812 -0.013 -0.043 -11.277 -0.020 -0.067
-0.004 -0.005 -0.013 -8.944 0.007 -0.020 -11.481 0.011
-0.016 -0.020 -0.043 0.007 -8.928 -0.067 0.011 -11.456
total augmentation occupancy for first ion, spin component: 1
7.409 -3.379 -0.348 0.236 0.876 0.080 -0.068 -0.258
-3.379 1.621 0.396 -0.186 -0.660 -0.055 0.042 0.153
-0.348 0.396 1.945 -0.005 -0.128 -0.184 -0.017 -0.030
0.236 -0.186 -0.005 2.466 -0.051 -0.017 -0.502 0.026
0.876 -0.660 -0.128 -0.051 2.178 -0.031 0.027 -0.412
0.080 -0.055 -0.184 -0.017 -0.031 0.020 0.005 0.011
-0.068 0.042 -0.017 -0.502 0.027 0.005 0.102 -0.007
-0.258 0.153 -0.030 0.026 -0.412 0.011 -0.007 0.083
------------------------ 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 2956.87899 1075.31239 1789.42729 -1069.16532 199.37193 254.11099
Hartree 3788.11321 2269.70989 2721.76328 -859.84075 172.34599 243.61246
E(xc) -257.86554 -258.45320 -258.10189 -0.30768 -0.01336 0.02570
Local -7636.92975 -4276.98116 -5386.73578 1908.33578 -370.53916 -499.65857
n-local -104.33642 -108.12320 -107.29508 -0.00349 2.41513 1.74628
augment 15.80636 17.77111 16.28455 1.01481 -0.57296 -0.49140
Kinetic 1318.75049 1366.74671 1313.06900 16.47111 -3.67655 0.24727
Fock -23.15761 -23.85959 -23.49350 -0.15428 0.38219 0.41130
-------------------------------------------------------------------------------------
Total 63.6081893 68.4714276 71.2663418 -3.6498185 -0.2867905 0.0040199
in kB 22.6470220 24.3785265 25.3736260 -1.2994792 -0.1021087 0.0014312
external PRESSURE = 24.1330582 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
-----------------------------------------------------------------------------------------------
-.924E+02 -.243E+02 -.155E+02 0.766E+02 0.399E+02 0.112E+02 0.112E+02 -.151E+02 0.373E+01
-.471E+02 -.291E+01 -.707E+02 0.499E+02 0.261E+01 0.778E+02 -.302E+01 -.152E+00 -.650E+01
-.694E+02 0.184E+01 0.459E+02 0.739E+02 -.285E+01 -.509E+02 -.511E+01 0.261E+00 0.459E+01
0.860E+02 0.114E+02 0.252E+02 -.912E+02 -.128E+02 -.247E+02 0.523E+01 0.139E+01 -.530E+00
0.209E+02 -.758E+02 0.324E+02 -.205E+02 0.812E+02 -.320E+02 -.415E+00 -.539E+01 -.361E+00
0.547E+01 0.876E+01 0.871E+02 -.383E+01 -.102E+02 -.921E+02 -.162E+01 0.144E+01 0.507E+01
0.620E+02 0.550E+01 -.641E+02 -.648E+02 -.675E+01 0.686E+02 0.282E+01 0.125E+01 -.457E+01
0.266E+02 -.772E+02 -.171E+02 -.256E+02 0.825E+02 0.172E+02 -.101E+01 -.530E+01 -.995E-01
0.766E+02 0.268E+01 0.357E+02 -.798E+02 -.377E+01 -.399E+02 0.318E+01 0.109E+01 0.423E+01
-.264E+02 -.515E+01 0.887E+02 0.282E+02 0.675E+01 -.936E+02 -.181E+01 -.161E+01 0.496E+01
-.210E+02 0.808E+02 0.285E+02 0.228E+02 -.858E+02 -.276E+02 -.176E+01 0.505E+01 -.873E+00
0.518E+02 0.272E+02 0.431E+02 -.573E+02 -.271E+02 -.431E+02 0.554E+01 -.417E-01 0.451E-01
-.404E+02 0.750E+02 -.271E+02 0.422E+02 -.800E+02 0.296E+02 -.173E+01 0.496E+01 -.240E+01
-.574E+02 0.123E+02 0.567E+02 0.595E+02 -.106E+02 -.618E+02 -.209E+01 -.159E+01 0.504E+01
-.468E+01 0.176E+02 -.996E+01 0.738E+01 -.166E+02 0.986E+01 0.187E+01 0.907E+00 0.696E-01
0.416E+02 -.739E+02 0.144E+02 -.455E+02 0.771E+02 -.158E+02 0.384E+01 -.323E+01 0.139E+01
-.168E+02 -.538E+02 -.610E+02 0.184E+02 0.554E+02 0.657E+02 -.163E+01 -.159E+01 -.472E+01
-.421E+02 -.510E+02 0.393E+02 0.460E+02 0.517E+02 -.427E+02 -.394E+01 -.789E+00 0.339E+01
-.764E+01 -.775E+02 0.670E+01 0.594E+01 0.820E+02 -.867E+01 0.171E+01 -.458E+01 0.196E+01
-.973E+01 -.228E+02 -.797E+02 0.898E+01 0.229E+02 0.849E+02 0.752E+00 -.105E+00 -.518E+01
-.735E+02 -.267E+02 -.486E+01 0.788E+02 0.266E+02 0.407E+01 -.527E+01 0.186E+00 0.770E+00
0.782E+01 0.155E+02 -.875E+02 -.805E+01 -.155E+02 0.926E+02 0.229E+00 0.364E-01 -.515E+01
0.305E+02 0.824E+02 -.327E+01 -.321E+02 -.871E+02 0.188E+01 0.156E+01 0.472E+01 0.139E+01
0.322E+02 0.752E+02 -.103E+03 -.314E+02 -.729E+02 0.101E+03 -.661E+00 -.230E+01 0.194E+01
0.154E+03 -.661E+02 0.198E+03 -.157E+03 0.687E+02 -.203E+03 0.349E+01 -.264E+01 0.440E+01
0.226E+03 -.861E+02 -.709E+02 -.231E+03 0.892E+02 0.713E+02 0.529E+01 -.311E+01 -.442E+00
0.593E+00 0.122E+03 0.217E+03 -.335E+01 -.126E+03 -.222E+03 0.268E+01 0.386E+01 0.463E+01
-.216E+03 0.149E+03 0.408E+01 0.224E+03 -.152E+03 -.545E+01 -.839E+01 0.244E+01 0.149E+01
-.660E+01 -.178E+03 -.166E+02 0.600E+01 0.176E+03 0.166E+02 0.582E+00 0.274E+01 -.661E-02
-.961E+02 -.124E+03 -.849E+02 0.958E+02 0.122E+03 0.838E+02 0.333E+00 0.143E+01 0.111E+01
-.218E+02 -.342E+02 -.751E+02 0.205E+02 0.376E+02 0.755E+02 0.122E+01 -.339E+01 -.627E+00
0.182E+01 -.349E+02 -.467E+02 -.174E+00 0.366E+02 0.471E+02 -.191E+01 -.183E+01 -.535E+00
0.709E+02 0.136E+03 0.145E+03 -.549E+02 -.166E+03 -.149E+03 -.141E+02 0.265E+02 0.337E+01
0.125E+03 0.109E+03 -.205E+03 -.117E+03 -.136E+03 0.226E+03 -.718E+01 0.234E+02 -.183E+02
-.165E+03 -.129E+03 0.172E+03 0.184E+03 0.158E+03 -.179E+03 -.164E+02 -.256E+02 0.634E+01
-.515E+00 0.193E+03 -.182E+03 -.249E+02 -.205E+03 0.205E+03 0.229E+02 0.103E+02 -.206E+02
-----------------------------------------------------------------------------------------------
0.491E+01 -.170E+02 0.142E+02 0.853E-13 0.000E+00 0.568E-13 -.368E+01 0.136E+02 -.110E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.20620 7.10546 8.94078 -3.754334 -0.983458 -0.271856
13.63211 7.09748 9.85480 -0.352830 -0.459576 0.352647
13.95984 7.02543 8.25628 -0.835505 -0.746962 -0.172716
3.08264 7.74222 5.52147 0.234662 0.046747 -0.004611
4.23139 9.11613 5.49556 0.004004 -0.226508 -0.001321
4.46762 7.73281 4.39566 -0.051710 0.045948 0.218411
2.27427 8.19136 9.86412 0.151488 0.051501 -0.221622
3.05334 9.52257 8.96334 -0.028875 -0.261313 -0.002837
2.19404 8.21942 8.08024 0.171196 0.037930 0.205464
8.44933 6.40884 4.42064 -0.077617 -0.071024 0.245736
8.44947 5.06291 5.59813 -0.078272 0.249073 -0.035368
6.98513 6.09054 5.40383 0.269549 0.013514 0.021969
10.63312 4.02857 8.59760 -0.021923 0.173044 0.012458
10.70397 5.27467 7.17158 -0.087551 -0.017673 0.167428
12.00161 6.38102 8.86441 4.640460 1.871398 -0.031346
5.00438 10.31793 7.56536 0.164818 -0.158896 0.059640
6.16752 9.97302 8.85703 -0.072801 -0.076502 -0.200969
6.65238 9.80475 7.15222 -0.172144 -0.041602 0.137577
8.87582 9.26057 8.37685 0.086621 -0.215071 0.066057
9.07398 8.32246 9.87704 0.039569 -0.004063 -0.229193
10.33346 8.26095 8.62300 -0.235515 0.025122 0.012139
6.55991 6.65321 9.61750 0.007884 0.004894 -0.222603
6.26573 5.63968 8.20540 0.062469 0.215352 0.055846
6.59617 6.64701 8.51437 0.086125 -0.032139 0.025045
4.14298 8.02047 5.40592 0.117039 -0.115306 0.147321
2.83563 8.44000 8.95124 0.140250 -0.114084 -0.002440
8.08739 6.08808 5.40807 0.052992 0.131821 0.108479
10.32155 4.96780 8.14737 -0.519437 0.546799 0.220196
5.82636 9.64845 7.86220 0.006947 0.006608 0.007992
9.24591 8.31118 8.78980 0.049688 -0.047374 0.074591
8.38182 6.86201 8.01105 -0.038803 0.013452 -0.333304
5.30905 7.84471 7.89676 -0.360444 -0.124316 -0.106053
4.95238 7.33406 6.35386 -0.171158 0.425546 0.190724
4.02341 7.65853 8.93419 0.035207 0.335846 -0.363126
8.59802 7.00780 6.37786 -0.225343 -0.435000 0.275852
9.10718 5.42280 8.54312 0.763294 -0.063726 -0.406207
-----------------------------------------------------------------------------------
total drift: -0.007295 -0.005475 0.025500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -224.7202979602 eV
energy without entropy= -224.6638790019 energy(sigma->0) = -224.70149164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.965 2.109 0.015 3.089
2 0.165 0.004 0.000 0.170
3 0.160 0.004 0.000 0.164
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 0.166 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 0.164 0.002 0.000 0.167
14 0.163 0.002 0.000 0.165
15 0.097 0.001 0.000 0.098
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 1.438 0.043 2.144
26 0.663 1.437 0.043 2.143
27 0.664 1.438 0.041 2.143
28 0.678 1.367 0.042 2.087
29 0.667 1.497 0.018 2.183
30 0.668 1.502 0.018 2.188
31 0.665 0.950 0.317 1.931
32 0.659 0.954 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 2.939 0.012 4.189
36 1.245 2.932 0.015 4.191
--------------------------------------------------
tot 15.44 25.99 0.93 42.36
total amount of memory used by VASP MPI-rank0 479832. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11858. 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): 292.728
User time (sec): 275.595
System time (sec): 17.132
Elapsed time (sec): 295.873
Maximum memory used (kb): 1532980.
Average memory used (kb): N/A
Minor page faults: 305317
Major page faults: 0
Voluntary context switches: 25597