vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.18 15:29:57
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.791 0.403 0.591- 2 1.01 3 1.03
2 0.808 0.428 0.649- 1 1.01
3 0.830 0.411 0.547- 1 1.03
4 0.144 0.520 0.364- 25 1.10
5 0.197 0.616 0.372- 25 1.10
6 0.215 0.530 0.293- 25 1.10
7 0.103 0.555 0.657- 26 1.10
8 0.144 0.643 0.600- 26 1.10
9 0.099 0.560 0.538- 26 1.10
10 0.414 0.437 0.294- 27 1.10
11 0.411 0.346 0.371- 27 1.10
12 0.339 0.415 0.356- 27 1.10
13 0.518 0.271 0.573- 28 1.09
14 0.526 0.351 0.482- 28 1.10
15 0.554 0.394 0.595-
16 0.241 0.695 0.505- 29 1.10
17 0.297 0.670 0.593- 29 1.10
18 0.323 0.660 0.480- 29 1.10
19 0.434 0.620 0.559- 30 1.10
20 0.443 0.558 0.659- 30 1.10
21 0.506 0.552 0.576- 30 1.10
22 0.317 0.450 0.641- 24 1.10
23 0.301 0.382 0.548- 24 1.10
24 0.318 0.449 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.196 0.543 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.132 0.572 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.394 0.415 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.509 0.340 0.551- 13 1.09 14 1.10 36 1.40
29 0.281 0.649 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.452 0.556 0.587- 19 1.10 20 1.10 21 1.10 31 1.87
31 0.408 0.460 0.534- 35 1.66 36 1.67 30 1.87 24 1.87
32 0.255 0.529 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.237 0.496 0.423- 25 1.42 32 1.66
34 0.189 0.517 0.594- 26 1.42 32 1.66
35 0.418 0.475 0.425- 27 1.43 31 1.66
36 0.442 0.364 0.566- 28 1.40 31 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.791129360 0.402937090 0.590996950
0.807844760 0.428209490 0.648959480
0.829805590 0.411283600 0.546620970
0.144229050 0.519528950 0.364218420
0.196950330 0.615642280 0.371651330
0.215318350 0.529945490 0.293199740
0.102815640 0.555049580 0.656981180
0.144355360 0.643407730 0.599504630
0.099168900 0.560385710 0.538170140
0.413528040 0.436868260 0.293931100
0.411222490 0.346024570 0.371220430
0.338791460 0.415257210 0.356271060
0.517691950 0.271325470 0.572736750
0.525693510 0.350938920 0.482283790
0.553833040 0.394317100 0.595050660
0.240610090 0.694600830 0.504997590
0.296688250 0.670297340 0.593123640
0.323306250 0.659540560 0.480385860
0.434461810 0.619988070 0.558605470
0.442864340 0.557784580 0.659143400
0.506127400 0.552226650 0.575908940
0.316861870 0.450195650 0.641315720
0.301174810 0.381560330 0.548262810
0.318175420 0.448826230 0.567749010
0.196359140 0.542985210 0.360708220
0.131502080 0.571878560 0.596707230
0.393916610 0.414775160 0.358747820
0.508675410 0.339601470 0.550890400
0.280932490 0.649299870 0.526017550
0.451802350 0.556415000 0.586775300
0.407838710 0.460167730 0.534027260
0.254523520 0.529264010 0.526405890
0.237039850 0.496370360 0.423025550
0.189326280 0.516871660 0.594196800
0.417917720 0.475010360 0.425197460
0.441773800 0.363545820 0.565921090
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)
0.79112936 0.40293709 0.59099695
0.80784476 0.42820949 0.64895948
0.82980559 0.41128360 0.54662097
0.14422905 0.51952895 0.36421842
0.19695033 0.61564228 0.37165133
0.21531835 0.52994549 0.29319974
0.10281564 0.55504958 0.65698118
0.14435536 0.64340773 0.59950463
0.09916890 0.56038571 0.53817014
0.41352804 0.43686826 0.29393110
0.41122249 0.34602457 0.37122043
0.33879146 0.41525721 0.35627106
0.51769195 0.27132547 0.57273675
0.52569351 0.35093892 0.48228379
0.55383304 0.39431710 0.59505066
0.24061009 0.69460083 0.50499759
0.29668825 0.67029734 0.59312364
0.32330625 0.65954056 0.48038586
0.43446181 0.61998807 0.55860547
0.44286434 0.55778458 0.65914340
0.50612740 0.55222665 0.57590894
0.31686187 0.45019565 0.64131572
0.30117481 0.38156033 0.54826281
0.31817542 0.44882623 0.56774901
0.19635914 0.54298521 0.36070822
0.13150208 0.57187856 0.59670723
0.39391661 0.41477516 0.35874782
0.50867541 0.33960147 0.55089040
0.28093249 0.64929987 0.52601755
0.45180235 0.55641500 0.58677530
0.40783871 0.46016773 0.53402726
0.25452352 0.52926401 0.52640589
0.23703985 0.49637036 0.42302555
0.18932628 0.51687166 0.59419680
0.41791772 0.47501036 0.42519746
0.44177380 0.36354582 0.56592109
position of ions in cartesian coordinates (Angst):
15.82258720 6.04405635 8.86495425
16.15689520 6.42314235 9.73439220
16.59611180 6.16925400 8.19931455
2.88458100 7.79293425 5.46327630
3.93900660 9.23463420 5.57476995
4.30636700 7.94918235 4.39799610
2.05631280 8.32574370 9.85471770
2.88710720 9.65111595 8.99256945
1.98337800 8.40578565 8.07255210
8.27056080 6.55302390 4.40896650
8.22444980 5.19036855 5.56830645
6.77582920 6.22885815 5.34406590
10.35383900 4.06988205 8.59105125
10.51387020 5.26408380 7.23425685
11.07666080 5.91475650 8.92575990
4.81220180 10.41901245 7.57496385
5.93376500 10.05446010 8.89685460
6.46612500 9.89310840 7.20578790
8.68923620 9.29982105 8.37908205
8.85728680 8.36676870 9.88715100
10.12254800 8.28339975 8.63863410
6.33723740 6.75293475 9.61973580
6.02349620 5.72340495 8.22394215
6.36350840 6.73239345 8.51623515
3.92718280 8.14477815 5.41062330
2.63004160 8.57817840 8.95060845
7.87833220 6.22162740 5.38121730
10.17350820 5.09402205 8.26335600
5.61864980 9.73949805 7.89026325
9.03604700 8.34622500 8.80162950
8.15677420 6.90251595 8.01040890
5.09047040 7.93896015 7.89608835
4.74079700 7.44555540 6.34538325
3.78652560 7.75307490 8.91295200
8.35835440 7.12515540 6.37796190
8.83547600 5.45318730 8.48881635
--------------------------------------------------------------------------------------------------------
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 2542
Maximum index for augmentation-charges 2250 (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) : 0.7268778E+03 (-0.1560626E+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 = 5564.39079706
-Hartree energ DENC = -8131.41705661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.14470949
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = 0.02762872
eigenvalues EBANDS = 104.12496598
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = 726.87777533 eV
energy without entropy = 726.85014661 energy(sigma->0) = 726.86856576
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7451660E+03 (-0.6687116E+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 = 5564.39079706
-Hartree energ DENC = -8131.41705661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.14470949
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.02531557
eigenvalues EBANDS = -640.98807638
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -18.28821132 eV
energy without entropy = -18.26289574 energy(sigma->0) = -18.27977279
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5475386E+03 (-0.5220097E+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 = 5564.39079706
-Hartree energ DENC = -8131.41705661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.14470949
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.04920755
eigenvalues EBANDS = -1188.50276926
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -565.82679618 eV
energy without entropy = -565.77758863 energy(sigma->0) = -565.81039367
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2116953E+03 (-0.2096442E+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 = 5564.39079706
-Hartree energ DENC = -8131.41705661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.14470949
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1400.19086101
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -777.52209934 eV
energy without entropy = -777.46568038 energy(sigma->0) = -777.50329302
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5375547E+03 (-0.5037864E+02)
number of electron 86.9999987 magnetization
augmentation part 4.4262428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8131.41705661
-exchange EXHF = 212.23933123
-V(xc)+E(xc) XCENC = 195.29013646
PAW double counting = 2623.18677848 -2602.98652763
entropy T*S EENTRO = -0.05640655
eigenvalues EBANDS = -1571.36939851
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -239.96739722 eV
energy without entropy = -239.91099068 energy(sigma->0) = -239.94859504
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4893505E+02 (-0.6650138E+02)
number of electron 86.9999988 magnetization
augmentation part 3.5839700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8869.63418401
-exchange EXHF = 221.24113404
-V(xc)+E(xc) XCENC = 223.95178497
PAW double counting = 10531.23672548 -10515.82619580
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -817.09094667
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -191.03234264 eV
energy without entropy = -190.97592370 energy(sigma->0) = -191.01353633
exchange ACFDT corr. = -0.89439224 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2542979E+02 (-0.9730087E+01)
number of electron 86.9999989 magnetization
augmentation part 3.3980932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8365.36985608
-exchange EXHF = 201.11828472
-V(xc)+E(xc) XCENC = 205.44117247
PAW double counting = 10552.07699469 -10534.07661480
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1310.74143804
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -216.46213009 eV
energy without entropy = -216.40571113 energy(sigma->0) = -216.44332377
exchange ACFDT corr. = -0.77005715 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4097915E+01 (-0.6305050E+01)
number of electron 86.9999989 magnetization
augmentation part 3.4893586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8420.87570165
-exchange EXHF = 202.27079914
-V(xc)+E(xc) XCENC = 206.14803895
PAW double counting = 10155.74907679 -10136.97011585
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1261.97146920
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -220.56004489 eV
energy without entropy = -220.50362593 energy(sigma->0) = -220.54123857
exchange ACFDT corr. = -0.78122721 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2441432E+01 (-0.1634371E+01)
number of electron 86.9999989 magnetization
augmentation part 3.5399002 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8562.94778965
-exchange EXHF = 207.66484644
-V(xc)+E(xc) XCENC = 210.91596323
PAW double counting = 9712.60969113 -9693.94934426
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1132.38417049
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -223.00147666 eV
energy without entropy = -222.94505770 energy(sigma->0) = -222.98267034
exchange ACFDT corr. = -0.82517734 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7869500E+00 (-0.1066810E+01)
number of electron 86.9999989 magnetization
augmentation part 3.5217048 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8577.44625627
-exchange EXHF = 208.74439350
-V(xc)+E(xc) XCENC = 211.85325484
PAW double counting = 9394.21498530 -9375.73866625
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -1120.50546468
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -223.78842662 eV
energy without entropy = -223.73200768 energy(sigma->0) = -223.76962031
exchange ACFDT corr. = -0.84145692 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4933985E+00 (-0.2756129E+00)
number of electron 86.9999989 magnetization
augmentation part 3.5172184 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8532.43931621
-exchange EXHF = 207.47885957
-V(xc)+E(xc) XCENC = 210.68827037
PAW double counting = 9184.10903766 -9165.59677682
entropy T*S EENTRO = -0.05641890
eigenvalues EBANDS = -1163.61122664
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.28182512 eV
energy without entropy = -224.22540622 energy(sigma->0) = -224.26301882
exchange ACFDT corr. = -0.83858728 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1287781E+00 (-0.1358641E+00)
number of electron 86.9999989 magnetization
augmentation part 3.5256277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8523.10285843
-exchange EXHF = 207.12970111
-V(xc)+E(xc) XCENC = 210.38128227
PAW double counting = 9085.04514320 -9066.49828111
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1172.45491722
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.41060319 eV
energy without entropy = -224.35418434 energy(sigma->0) = -224.39179691
exchange ACFDT corr. = -0.83935928 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6905820E-01 (-0.4649454E-01)
number of electron 86.9999989 magnetization
augmentation part 3.5277647 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.81707913
-exchange EXHF = 207.40618193
-V(xc)+E(xc) XCENC = 210.64927415
PAW double counting = 9059.21931953 -9040.69138551
entropy T*S EENTRO = -0.05641879
eigenvalues EBANDS = -1161.33529941
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.47966139 eV
energy without entropy = -224.42324260 energy(sigma->0) = -224.46085513
exchange ACFDT corr. = -0.84215832 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2440231E-01 (-0.2429836E-01)
number of electron 86.9999989 magnetization
augmentation part 3.5236168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8539.58226995
-exchange EXHF = 207.50233176
-V(xc)+E(xc) XCENC = 210.74681161
PAW double counting = 9061.14122602 -9042.63068419
entropy T*S EENTRO = -0.05641870
eigenvalues EBANDS = -1156.77080606
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.50406370 eV
energy without entropy = -224.44764500 energy(sigma->0) = -224.48525747
exchange ACFDT corr. = -0.84274938 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1343627E-01 (-0.8496510E-02)
number of electron 86.9999989 magnetization
augmentation part 3.5216022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8536.34225930
-exchange EXHF = 207.39610032
-V(xc)+E(xc) XCENC = 210.65149406
PAW double counting = 9069.36746786 -9050.85257474
entropy T*S EENTRO = -0.05641861
eigenvalues EBANDS = -1159.82705537
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.51749998 eV
energy without entropy = -224.46108137 energy(sigma->0) = -224.49869377
exchange ACFDT corr. = -0.84163640 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4483068E-02 (-0.3322112E-02)
number of electron 86.9999989 magnetization
augmentation part 3.5225569 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8533.84707910
-exchange EXHF = 207.33752786
-V(xc)+E(xc) XCENC = 210.59603577
PAW double counting = 9077.87510648 -9059.35189791
entropy T*S EENTRO = -0.05641855
eigenvalues EBANDS = -1162.22100343
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52198304 eV
energy without entropy = -224.46556449 energy(sigma->0) = -224.50317686
exchange ACFDT corr. = -0.84120657 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1958745E-02 (-0.1434421E-02)
number of electron 86.9999989 magnetization
augmentation part 3.5233628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.18222539
-exchange EXHF = 207.35759661
-V(xc)+E(xc) XCENC = 210.61347546
PAW double counting = 9085.99330534 -9067.46949832
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1161.92592284
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52394179 eV
energy without entropy = -224.46752327 energy(sigma->0) = -224.50513561
exchange ACFDT corr. = -0.84145431 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8863298E-03 (-0.6780029E-03)
number of electron 86.9999989 magnetization
augmentation part 3.5232528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.83623481
-exchange EXHF = 207.37538063
-V(xc)+E(xc) XCENC = 210.63026738
PAW double counting = 9092.54282011 -9074.02066848
entropy T*S EENTRO = -0.05641851
eigenvalues EBANDS = -1161.30572031
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52482812 eV
energy without entropy = -224.46840960 energy(sigma->0) = -224.50602195
exchange ACFDT corr. = -0.84169383 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4403406E-03 (-0.3062946E-03)
number of electron 86.9999989 magnetization
augmentation part 3.5229445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.82084519
-exchange EXHF = 207.36912540
-V(xc)+E(xc) XCENC = 210.62545760
PAW double counting = 9097.16326769 -9078.64129843
entropy T*S EENTRO = -0.05641851
eigenvalues EBANDS = -1161.31030291
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52526846 eV
energy without entropy = -224.46884995 energy(sigma->0) = -224.50646229
exchange ACFDT corr. = -0.84174111 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2088321E-03 (-0.1486243E-03)
number of electron 86.9999989 magnetization
augmentation part 3.5229867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.58287629
-exchange EXHF = 207.35995840
-V(xc)+E(xc) XCENC = 210.61750263
PAW double counting = 9099.83033883 -9081.30721480
entropy T*S EENTRO = -0.05641851
eigenvalues EBANDS = -1161.53251344
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52547729 eV
energy without entropy = -224.46905878 energy(sigma->0) = -224.50667112
exchange ACFDT corr. = -0.84171793 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1119869E-03 (-0.7901737E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5231159 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.52691711
-exchange EXHF = 207.35927808
-V(xc)+E(xc) XCENC = 210.61696664
PAW double counting = 9101.20211334 -9082.67842974
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1161.58792788
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52558928 eV
energy without entropy = -224.46917076 energy(sigma->0) = -224.50678311
exchange ACFDT corr. = -0.84171998 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6386227E-04 (-0.4813601E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5231452 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.56434732
-exchange EXHF = 207.36140156
-V(xc)+E(xc) XCENC = 210.61895032
PAW double counting = 9101.90085882 -9083.37713080
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1161.55471310
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52565314 eV
energy without entropy = -224.46923462 energy(sigma->0) = -224.50684697
exchange ACFDT corr. = -0.84173158 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4096884E-04 (-0.3168569E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5230896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.57818954
-exchange EXHF = 207.36193595
-V(xc)+E(xc) XCENC = 210.61951271
PAW double counting = 9102.25224148 -9083.72851122
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1161.54201088
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52569411 eV
energy without entropy = -224.46927559 energy(sigma->0) = -224.50688793
exchange ACFDT corr. = -0.84173465 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2764471E-04 (-0.2151830E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5230377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.56008722
-exchange EXHF = 207.36109361
-V(xc)+E(xc) XCENC = 210.61881140
PAW double counting = 9102.39871903 -9083.87483881
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -1161.55874714
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52572175 eV
energy without entropy = -224.46930323 energy(sigma->0) = -224.50691558
exchange ACFDT corr. = -0.84173130 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1908259E-04 (-0.1483212E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5230173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.54825762
-exchange EXHF = 207.36056996
-V(xc)+E(xc) XCENC = 210.61836815
PAW double counting = 9102.41782388 -9083.89375554
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -1161.56981704
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52574084 eV
energy without entropy = -224.46932231 energy(sigma->0) = -224.50693466
exchange ACFDT corr. = -0.84173069 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1366032E-04 (-0.1030312E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5230043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.54882065
-exchange EXHF = 207.36059857
-V(xc)+E(xc) XCENC = 210.61840901
PAW double counting = 9102.38576879 -9083.86158226
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -1161.56945534
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52575450 eV
energy without entropy = -224.46933596 energy(sigma->0) = -224.50694832
exchange ACFDT corr. = -0.84173380 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1199744E-03 (-0.5712870E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5229869 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.54980489
-exchange EXHF = 207.36067673
-V(xc)+E(xc) XCENC = 210.61849032
PAW double counting = 9102.35070908 -9083.82644183
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -1161.56859130
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52563452 eV
energy without entropy = -224.46921599 energy(sigma->0) = -224.50682834
exchange ACFDT corr. = -0.84173722 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1256127E-03 (-0.5917483E-05)
number of electron 86.9999989 magnetization
augmentation part 3.5229728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.54751366
-exchange EXHF = 207.36062634
-V(xc)+E(xc) XCENC = 210.61845173
PAW double counting = 9102.32755214 -9083.80320731
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -1161.57099674
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52576013 eV
energy without entropy = -224.46934160 energy(sigma->0) = -224.50695396
exchange ACFDT corr. = -0.84173956 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5499085E-05 (-0.1200478E-04)
number of electron 86.9999989 magnetization
augmentation part 3.5229643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.54602143
-exchange EXHF = 207.36058963
-V(xc)+E(xc) XCENC = 210.61842296
PAW double counting = 9102.31781046 -9083.79340206
entropy T*S EENTRO = -0.05641854
eigenvalues EBANDS = -1161.57249255
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52576563 eV
energy without entropy = -224.46934710 energy(sigma->0) = -224.50695946
exchange ACFDT corr. = -0.84174100 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1002242E-04 (-0.7330681E-05)
number of electron 86.9999989 magnetization
augmentation part 3.5229578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.54615661
-exchange EXHF = 207.36060728
-V(xc)+E(xc) XCENC = 210.61844114
PAW double counting = 9102.31765900 -9083.79320457
entropy T*S EENTRO = -0.05641854
eigenvalues EBANDS = -1161.57244926
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52577566 eV
energy without entropy = -224.46935712 energy(sigma->0) = -224.50696948
exchange ACFDT corr. = -0.84174205 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5588913E-05 (-0.2905383E-05)
number of electron 86.9999989 magnetization
augmentation part 3.5229516 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5564.39079706
-Hartree energ DENC = -8534.54611393
-exchange EXHF = 207.36061180
-V(xc)+E(xc) XCENC = 210.61845330
PAW double counting = 9102.32235039 -9083.79785898
entropy T*S EENTRO = -0.05641854
eigenvalues EBANDS = -1161.57255921
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -224.52578125 eV
energy without entropy = -224.46936271 energy(sigma->0) = -224.50697507
exchange ACFDT corr. = -0.84174276 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8988
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -68.8006 2 -39.6495 3 -39.4363 4 -37.4182 5 -37.5352
6 -37.4161 7 -37.4043 8 -37.4600 9 -37.4244 10 -37.1254
11 -37.1262 12 -36.9771 13 -37.3470 14 -37.2088 15 -35.9122
16 -37.4745 17 -37.4130 18 -37.3743 19 -37.2069 20 -37.2126
21 -37.1701 22 -37.3940 23 -37.3649 24 -53.6378 25 -55.5975
26 -55.5886 27 -55.2277 28 -55.7148 29 -53.9489 30 -53.7345
31 -89.4306 32 -89.5376 33 -73.6781 34 -73.6270 35 -73.4853
36 -73.6679
E-fermi : -6.0302 XC(G=0): -0.8495 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6036 2.00000
2 -27.5726 2.00000
3 -27.1567 2.00000
4 -27.0186 2.00000
5 -22.9453 2.00000
6 -19.3810 2.00000
7 -18.8222 2.00000
8 -18.5806 2.00000
9 -18.2833 2.00000
10 -18.1347 2.00000
11 -17.9745 2.00000
12 -17.6158 2.00000
13 -13.9989 2.00000
14 -13.6102 2.00000
15 -12.8268 2.00000
16 -12.7919 2.00000
17 -12.5561 2.00000
18 -12.0623 2.00000
19 -12.0182 2.00000
20 -11.8944 2.00000
21 -11.6982 2.00000
22 -11.6208 2.00000
23 -11.5794 2.00000
24 -11.3329 2.00000
25 -11.0703 2.00000
26 -10.9405 2.00000
27 -10.4922 2.00000
28 -10.4374 2.00000
29 -10.1471 2.00000
30 -10.0868 2.00000
31 -9.9701 2.00000
32 -9.5207 2.00000
33 -8.7323 2.00000
34 -8.5459 2.00000
35 -8.4547 2.00000
36 -8.3384 2.00000
37 -8.0992 2.00000
38 -8.0042 2.00000
39 -7.4304 2.00000
40 -7.2888 2.00000
41 -7.2350 2.00000
42 -7.0884 2.00000
43 -6.8096 2.00000
44 -6.0302 1.00000
45 -0.4154 0.00000
46 -0.1014 0.00000
47 0.0306 0.00000
48 0.3098 0.00000
49 0.4377 0.00000
50 0.5484 0.00000
51 0.5795 0.00000
52 0.6917 0.00000
53 0.6979 0.00000
54 0.7998 0.00000
55 0.8773 0.00000
56 0.9636 0.00000
57 0.9804 0.00000
58 1.0839 0.00000
59 1.1629 0.00000
60 1.2356 0.00000
61 1.3411 0.00000
62 1.5178 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
13.314 15.979 -0.003 -0.002 -0.007 -0.011 -0.006 -0.024
15.979 19.178 -0.004 -0.003 -0.009 -0.014 -0.007 -0.030
-0.003 -0.004 -6.804 0.007 0.025 -9.308 0.010 0.038
-0.002 -0.003 0.007 -6.802 0.007 0.010 -9.305 0.011
-0.007 -0.009 0.025 0.007 -6.760 0.038 0.011 -9.240
-0.011 -0.014 -9.308 0.010 0.038 -12.061 0.016 0.059
-0.006 -0.007 0.010 -9.305 0.011 0.016 -12.056 0.017
-0.024 -0.030 0.038 0.011 -9.240 0.059 0.017 -11.955
total augmentation occupancy for first ion, spin component: 1
6.498 -2.795 0.563 0.278 1.202 -0.149 -0.071 -0.321
-2.795 1.392 -0.497 -0.238 -1.066 0.094 0.045 0.203
0.563 -0.497 1.283 0.312 0.402 -0.117 -0.081 -0.074
0.278 -0.238 0.312 2.349 -0.142 -0.080 -0.441 0.063
1.202 -1.066 0.402 -0.142 2.129 -0.074 0.062 -0.290
-0.149 0.094 -0.117 -0.080 -0.074 0.014 0.016 0.012
-0.071 0.045 -0.081 -0.441 0.062 0.016 0.084 -0.015
-0.321 0.203 -0.074 0.063 -0.290 0.012 -0.015 0.045
------------------------ 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 2851.25195 1020.46057 1692.67554 -1114.96485 161.29604 154.17868
Hartree 3710.29710 2192.30462 2631.94385 -915.83726 128.58099 137.47244
E(xc) -258.07439 -258.62260 -258.13131 -0.22850 0.08762 0.03917
Local -7461.51040 -4131.89010 -5205.35880 2006.08701 -290.05084 -292.99445
n-local -104.84587 -104.56464 -107.66955 -3.87658 0.38934 1.91152
augment 15.99655 17.09745 16.48472 1.64731 -0.09794 -0.47064
Kinetic 1332.24233 1351.12652 1318.16265 25.83912 -1.18282 -1.57128
Fock -23.18750 -23.35727 -23.51231 -0.73647 0.02805 0.29337
-------------------------------------------------------------------------------------
Total 68.5182527 68.9030356 70.9432688 -2.0702203 -0.9495550 -1.1411974
in kB 24.3951980 24.5321959 25.2585993 -0.7370800 -0.3380790 -0.4063112
external PRESSURE = 24.7286644 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.204E+02 0.283E+02 0.240E+01 -.509E+02 -.426E+02 -.944E+01 0.275E+02 0.127E+02 0.561E+01
-.217E+02 -.233E+02 -.617E+02 0.245E+02 0.266E+02 0.693E+02 -.224E+01 -.274E+01 -.653E+01
-.475E+02 -.483E+01 0.440E+02 0.528E+02 0.564E+01 -.487E+02 -.505E+01 -.730E+00 0.466E+01
0.839E+02 0.154E+02 0.284E+02 -.891E+02 -.172E+02 -.282E+02 0.515E+01 0.176E+01 -.226E+00
0.246E+02 -.761E+02 0.284E+02 -.246E+02 0.815E+02 -.276E+02 -.411E-01 -.537E+01 -.724E+00
0.141E+01 0.263E+01 0.875E+02 0.523E+00 -.363E+01 -.926E+02 -.190E+01 0.980E+00 0.509E+01
0.611E+02 0.471E+01 -.639E+02 -.640E+02 -.598E+01 0.684E+02 0.287E+01 0.127E+01 -.452E+01
0.232E+02 -.777E+02 -.193E+02 -.220E+02 0.829E+02 0.195E+02 -.121E+01 -.525E+01 -.243E+00
0.753E+02 -.145E+01 0.363E+02 -.784E+02 0.594E+00 -.405E+02 0.319E+01 0.852E+00 0.426E+01
-.294E+02 -.663E+01 0.873E+02 0.314E+02 0.828E+01 -.921E+02 -.195E+01 -.166E+01 0.487E+01
-.219E+02 0.799E+02 0.286E+02 0.236E+02 -.850E+02 -.277E+02 -.168E+01 0.507E+01 -.876E+00
0.503E+02 0.256E+02 0.449E+02 -.558E+02 -.255E+02 -.451E+02 0.551E+01 -.670E-01 0.190E+00
-.360E+02 0.770E+02 -.228E+02 0.370E+02 -.825E+02 0.246E+02 -.988E+00 0.535E+01 -.172E+01
-.578E+02 0.145E+02 0.565E+02 0.595E+02 -.138E+02 -.619E+02 -.186E+01 -.925E+00 0.516E+01
-.617E+02 -.124E+02 -.309E+02 0.607E+02 0.115E+02 0.305E+02 -.176E+01 -.155E+01 -.121E+01
0.394E+02 -.744E+02 0.150E+02 -.431E+02 0.776E+02 -.165E+02 0.377E+01 -.327E+01 0.148E+01
-.172E+02 -.529E+02 -.622E+02 0.188E+02 0.544E+02 0.669E+02 -.151E+01 -.154E+01 -.477E+01
-.446E+02 -.508E+02 0.371E+02 0.486E+02 0.515E+02 -.404E+02 -.405E+01 -.769E+00 0.327E+01
-.115E+02 -.765E+02 0.645E+01 0.991E+01 0.811E+02 -.847E+01 0.161E+01 -.458E+01 0.202E+01
-.127E+02 -.221E+02 -.792E+02 0.119E+02 0.223E+02 0.844E+02 0.809E+00 -.133E+00 -.517E+01
-.810E+02 -.235E+02 -.625E+01 0.862E+02 0.233E+02 0.547E+01 -.519E+01 0.265E+00 0.766E+00
0.612E+01 0.144E+02 -.875E+02 -.630E+01 -.144E+02 0.926E+02 0.167E+00 -.267E-01 -.514E+01
0.302E+02 0.821E+02 -.395E+01 -.318E+02 -.868E+02 0.263E+01 0.158E+01 0.473E+01 0.131E+01
0.276E+02 0.745E+02 -.103E+03 -.265E+02 -.722E+02 0.101E+03 -.101E+01 -.221E+01 0.211E+01
0.150E+03 -.688E+02 0.198E+03 -.154E+03 0.715E+02 -.202E+03 0.343E+01 -.264E+01 0.430E+01
0.219E+03 -.926E+02 -.727E+02 -.224E+03 0.959E+02 0.732E+02 0.501E+01 -.328E+01 -.503E+00
-.785E+01 0.117E+03 0.218E+03 0.529E+01 -.121E+03 -.223E+03 0.245E+01 0.372E+01 0.459E+01
-.222E+03 0.117E+03 -.231E+02 0.229E+03 -.119E+03 0.226E+02 -.469E+01 0.406E+01 0.211E+01
-.131E+02 -.178E+03 -.192E+02 0.125E+02 0.175E+03 0.191E+02 0.569E+00 0.285E+01 0.467E-01
-.112E+03 -.119E+03 -.880E+02 0.111E+03 0.117E+03 0.867E+02 0.111E+01 0.193E+01 0.126E+01
-.301E+02 -.336E+02 -.754E+02 0.297E+02 0.356E+02 0.763E+02 0.487E+00 -.206E+01 -.112E+01
-.327E+01 -.340E+02 -.474E+02 0.525E+01 0.355E+02 0.481E+02 -.213E+01 -.164E+01 -.691E+00
0.628E+02 0.134E+03 0.148E+03 -.465E+02 -.164E+03 -.152E+03 -.144E+02 0.266E+02 0.370E+01
0.123E+03 0.114E+03 -.200E+03 -.116E+03 -.142E+03 0.220E+03 -.642E+01 0.246E+02 -.173E+02
-.175E+03 -.134E+03 0.162E+03 0.192E+03 0.164E+03 -.167E+03 -.155E+02 -.263E+02 0.471E+01
-.756E+01 0.208E+03 -.155E+03 -.187E+02 -.226E+03 0.171E+03 0.233E+02 0.159E+02 -.145E+02
-----------------------------------------------------------------------------------------------
-.157E+02 -.526E+02 0.579E+01 0.171E-12 0.853E-13 0.853E-13 0.149E+02 0.458E+02 -.367E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.82259 6.04406 8.86495 -0.479195 -0.446552 -0.902737
16.15690 6.42314 9.73439 0.432975 0.398237 0.798890
16.59611 6.16925 8.19931 0.045734 0.047120 0.104951
2.88458 7.79293 5.46328 0.203323 0.056785 0.016058
3.93901 9.23463 5.57477 0.017436 -0.199776 -0.010929
4.30637 7.94918 4.39800 -0.050044 0.020026 0.191885
2.05631 8.32574 9.85472 0.150930 0.050997 -0.205812
2.88711 9.65112 8.99257 -0.038597 -0.251460 -0.006929
1.98338 8.40579 8.07255 0.157491 0.033120 0.193397
8.27056 6.55302 4.40897 -0.079728 -0.074432 0.227613
8.22445 5.19037 5.56831 -0.062356 0.253639 -0.029490
6.77583 6.22886 5.34407 0.279189 0.006489 0.016585
10.35384 4.06988 8.59105 0.006391 0.129724 0.047767
10.51387 5.26408 7.23426 -0.299179 -0.260748 -0.023874
11.07666 5.91476 8.92576 -2.762525 -2.525756 -1.624129
4.81220 10.41901 7.57496 0.157794 -0.150819 0.059593
5.93377 10.05446 8.89685 -0.064799 -0.082147 -0.202944
6.46613 9.89311 7.20579 -0.174378 -0.046497 0.130567
8.68924 9.29982 8.37908 0.064738 -0.196930 0.081757
8.85729 8.36677 9.88715 0.046031 -0.009941 -0.220772
10.12255 8.28340 8.63863 -0.250056 0.006128 0.022323
6.33724 6.75293 9.61974 -0.008795 -0.010654 -0.225181
6.02350 5.72340 8.22394 0.061882 0.214237 0.053897
6.36351 6.73239 8.51624 0.059959 -0.006107 0.035949
3.92718 8.14478 5.41062 0.143843 -0.151429 0.165820
2.63004 8.57818 8.95061 0.156260 -0.149551 -0.014562
7.87833 6.22163 5.38122 0.006487 0.133594 0.155397
10.17351 5.09402 8.26336 2.417823 2.870593 1.660328
5.61865 9.73950 7.89026 -0.005233 0.036825 -0.005859
9.03605 8.34623 8.80163 0.016734 0.001155 0.032458
8.15677 6.90252 8.01041 0.134031 -0.190088 -0.248606
5.09047 7.93896 7.89609 -0.259283 -0.212520 -0.096545
4.74080 7.44556 6.34538 -0.208244 0.472727 0.165673
3.78653 7.75307 8.91295 -0.007805 0.387213 -0.312695
8.35835 7.12516 6.37796 -0.199697 -0.415120 0.218362
8.83548 5.45319 8.48882 0.390863 0.261916 -0.248206
-----------------------------------------------------------------------------------
total drift: 0.011525 -0.009440 0.000987
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -224.5257812451 eV
energy without entropy= -224.4693627083 energy(sigma->0) = -224.50697507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.048 1.967 0.017 3.032
2 0.168 0.004 0.000 0.173
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 0.167 0.002 0.000 0.169
8 0.166 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.168
12 0.165 0.002 0.000 0.167
13 0.168 0.002 0.000 0.170
14 0.167 0.002 0.000 0.169
15 0.127 0.001 0.000 0.128
16 0.161 0.002 0.000 0.164
17 0.161 0.002 0.000 0.163
18 0.161 0.002 0.000 0.163
19 0.161 0.002 0.000 0.163
20 0.161 0.002 0.000 0.164
21 0.161 0.002 0.000 0.163
22 0.158 0.002 0.000 0.160
23 0.157 0.002 0.000 0.160
24 0.667 1.491 0.014 2.172
25 0.663 1.439 0.043 2.145
26 0.663 1.437 0.043 2.143
27 0.664 1.438 0.042 2.143
28 0.657 1.367 0.041 2.066
29 0.668 1.498 0.018 2.183
30 0.668 1.500 0.018 2.186
31 0.661 0.955 0.326 1.943
32 0.660 0.954 0.327 1.941
33 1.238 2.942 0.012 4.192
34 1.238 2.942 0.012 4.192
35 1.239 2.939 0.012 4.189
36 1.239 2.943 0.013 4.195
--------------------------------------------------
tot 15.54 25.86 0.94 42.35
total amount of memory used by VASP MPI-rank0 479823. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11849. 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): 309.212
User time (sec): 290.531
System time (sec): 18.681
Elapsed time (sec): 312.379
Maximum memory used (kb): 1572668.
Average memory used (kb): N/A
Minor page faults: 336337
Major page faults: 0
Voluntary context switches: 24831