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 0.704 0.450 0.594- 2 0.99 3 1.02
2 0.724 0.458 0.654- 1 0.99
3 0.742 0.449 0.549- 1 1.02
4 0.151 0.517 0.367- 25 1.10
5 0.207 0.610 0.368- 25 1.10
6 0.221 0.520 0.293- 25 1.10
7 0.110 0.549 0.657- 26 1.10
8 0.150 0.638 0.598- 26 1.10
9 0.106 0.552 0.539- 26 1.10
10 0.419 0.430 0.294- 27 1.10
11 0.419 0.340 0.373- 27 1.10
12 0.346 0.409 0.359- 27 1.10
13 0.527 0.269 0.573- 28 1.08
14 0.532 0.351 0.479- 28 1.09
15 0.585 0.415 0.592-
16 0.247 0.690 0.505- 29 1.10
17 0.304 0.667 0.591- 29 1.10
18 0.330 0.656 0.478- 29 1.10
19 0.441 0.618 0.559- 30 1.10
20 0.450 0.556 0.659- 30 1.10
21 0.513 0.551 0.575- 30 1.10
22 0.324 0.446 0.641- 24 1.10
23 0.309 0.378 0.547- 24 1.10
24 0.326 0.445 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.204 0.537 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.138 0.566 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.401 0.409 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.514 0.334 0.546- 13 1.08 14 1.09 36 1.37
29 0.288 0.645 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.459 0.555 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.415 0.458 0.534- 35 1.66 36 1.69 30 1.86 24 1.87
32 0.262 0.525 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.244 0.491 0.423- 25 1.42 32 1.66
34 0.197 0.513 0.595- 26 1.42 32 1.66
35 0.426 0.470 0.425- 27 1.43 31 1.66
36 0.451 0.362 0.568- 28 1.37 31 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.703916460 0.450110660 0.594366810
0.723685090 0.458179990 0.654310780
0.741929810 0.449335820 0.549152800
0.150830860 0.517275090 0.366804820
0.206696280 0.610375360 0.368130790
0.220693490 0.520328750 0.293095790
0.110080950 0.549077000 0.657399230
0.149896490 0.637694540 0.598205330
0.106191130 0.552102740 0.538511680
0.419487170 0.430460150 0.294449850
0.418723060 0.340359680 0.372545790
0.345768070 0.409109680 0.358927250
0.527001300 0.269489210 0.573028000
0.532030120 0.351409620 0.479498070
0.584664760 0.415039850 0.592324100
0.247016120 0.690108430 0.504570750
0.304479990 0.666677680 0.591353780
0.329514880 0.655613630 0.478005070
0.440681340 0.618243390 0.558506190
0.450087370 0.555815100 0.658694010
0.513157860 0.551228760 0.575214040
0.324284410 0.445763220 0.641216320
0.309249190 0.377839360 0.547438770
0.325930800 0.445031510 0.567666230
0.203552300 0.537460450 0.360499270
0.138354950 0.565737410 0.596735460
0.400885110 0.408839920 0.359941380
0.513610250 0.333991690 0.545735500
0.287856280 0.645253440 0.524770290
0.458797880 0.554857640 0.586249520
0.415340160 0.458367600 0.534055590
0.261809620 0.525075000 0.526435700
0.244092730 0.491415080 0.423402500
0.197222530 0.512669630 0.595140620
0.425906560 0.469794490 0.425193100
0.450830670 0.362195360 0.568334410
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)
0.70391646 0.45011066 0.59436681
0.72368509 0.45817999 0.65431078
0.74192981 0.44933582 0.54915280
0.15083086 0.51727509 0.36680482
0.20669628 0.61037536 0.36813079
0.22069349 0.52032875 0.29309579
0.11008095 0.54907700 0.65739923
0.14989649 0.63769454 0.59820533
0.10619113 0.55210274 0.53851168
0.41948717 0.43046015 0.29444985
0.41872306 0.34035968 0.37254579
0.34576807 0.40910968 0.35892725
0.52700130 0.26948921 0.57302800
0.53203012 0.35140962 0.47949807
0.58466476 0.41503985 0.59232410
0.24701612 0.69010843 0.50457075
0.30447999 0.66667768 0.59135378
0.32951488 0.65561363 0.47800507
0.44068134 0.61824339 0.55850619
0.45008737 0.55581510 0.65869401
0.51315786 0.55122876 0.57521404
0.32428441 0.44576322 0.64121632
0.30924919 0.37783936 0.54743877
0.32593080 0.44503151 0.56766623
0.20355230 0.53746045 0.36049927
0.13835495 0.56573741 0.59673546
0.40088511 0.40883992 0.35994138
0.51361025 0.33399169 0.54573550
0.28785628 0.64525344 0.52477029
0.45879788 0.55485764 0.58624952
0.41534016 0.45836760 0.53405559
0.26180962 0.52507500 0.52643570
0.24409273 0.49141508 0.42340250
0.19722253 0.51266963 0.59514062
0.42590656 0.46979449 0.42519310
0.45083067 0.36219536 0.56833441
position of ions in cartesian coordinates (Angst):
14.07832920 6.75165990 8.91550215
14.47370180 6.87269985 9.81466170
14.83859620 6.74003730 8.23729200
3.01661720 7.75912635 5.50207230
4.13392560 9.15563040 5.52196185
4.41386980 7.80493125 4.39643685
2.20161900 8.23615500 9.86098845
2.99792980 9.56541810 8.97307995
2.12382260 8.28154110 8.07767520
8.38974340 6.45690225 4.41674775
8.37446120 5.10539520 5.58818685
6.91536140 6.13664520 5.38390875
10.54002600 4.04233815 8.59542000
10.64060240 5.27114430 7.19247105
11.69329520 6.22559775 8.88486150
4.94032240 10.35162645 7.56856125
6.08959980 10.00016520 8.87030670
6.59029760 9.83420445 7.17007605
8.81362680 9.27365085 8.37759285
9.00174740 8.33722650 9.88041015
10.26315720 8.26843140 8.62821060
6.48568820 6.68644830 9.61824480
6.18498380 5.66759040 8.21158155
6.51861600 6.67547265 8.51499345
4.07104600 8.06190675 5.40748905
2.76709900 8.48606115 8.95103190
8.01770220 6.13259880 5.39912070
10.27220500 5.00987535 8.18603250
5.75712560 9.67880160 7.87155435
9.17595760 8.32286460 8.79374280
8.30680320 6.87551400 8.01083385
5.23619240 7.87612500 7.89653550
4.88185460 7.37122620 6.35103750
3.94445060 7.69004445 8.92710930
8.51813120 7.04691735 6.37789650
9.01661340 5.43293040 8.52501615
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 0.886 (default was 0.709)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.874 (default was 0.699)
energy cutoff for augmentation 1600.0
for species 4 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 5 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 473590. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5616. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 110. kBytes
HF : 23. kBytes
wavefun : 122211. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2530
Maximum index for augmentation-charges 2261 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 194
total energy-change (2. order) : 0.7273763E+03 (-0.1559704E+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 = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94037482
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = 0.00517839
eigenvalues EBANDS = 105.57119131
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = 727.37632001 eV
energy without entropy = 727.37114162 energy(sigma->0) = 727.37459388
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7428577E+03 (-0.6660069E+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 = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94037482
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.01016830
eigenvalues EBANDS = -637.27115240
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -15.48137038 eV
energy without entropy = -15.47120208 energy(sigma->0) = -15.47798095
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5495047E+03 (-0.5247207E+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 = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94037482
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.03514200
eigenvalues EBANDS = -1186.75091673
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -564.98610841 eV
energy without entropy = -564.95096642 energy(sigma->0) = -564.97439441
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2128251E+03 (-0.2109416E+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 = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94037482
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1399.55471669
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -777.81118533 eV
energy without entropy = -777.75476637 energy(sigma->0) = -777.79237901
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5376571E+03 (-0.4998278E+02)
number of electron 86.9999833 magnetization
augmentation part 4.4883351 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8252.27619210
-exchange EXHF = 212.90492574
-V(xc)+E(xc) XCENC = 195.13844784
PAW double counting = 2623.18677848 -2602.98652763
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1571.34910230
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -240.15410318 eV
energy without entropy = -240.09768422 energy(sigma->0) = -240.13529686
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5968048E+02 (-0.8315068E+02)
number of electron 86.9999859 magnetization
augmentation part 3.5642471 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8950.51280704
-exchange EXHF = 221.98598758
-V(xc)+E(xc) XCENC = 224.54799628
PAW double counting = 10562.72401559 -10547.41527530
entropy T*S EENTRO = -0.05245646
eigenvalues EBANDS = -847.03110746
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -180.47362355 eV
energy without entropy = -180.42116709 energy(sigma->0) = -180.45613807
exchange ACFDT corr. = -0.42403294 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2918566E+02 (-0.1357841E+02)
number of electron 86.9999864 magnetization
augmentation part 3.3703509 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8428.22211407
-exchange EXHF = 199.52607848
-V(xc)+E(xc) XCENC = 204.14539147
PAW double counting = 10535.32890740 -10517.28103839
entropy T*S EENTRO = -0.05641828
eigenvalues EBANDS = -1358.38803312
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -209.65927894 eV
energy without entropy = -209.60286066 energy(sigma->0) = -209.64047284
exchange ACFDT corr. = -0.33388060 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4313415E+01 (-0.1554392E+02)
number of electron 86.9999860 magnetization
augmentation part 3.4843353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8549.50571006
-exchange EXHF = 201.10285851
-V(xc)+E(xc) XCENC = 205.25098308
PAW double counting = 10176.48606603 -10157.69970848
entropy T*S EENTRO = -0.04142234
eigenvalues EBANDS = -1244.83475002
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -213.97269349 eV
energy without entropy = -213.93127115 energy(sigma->0) = -213.95888604
exchange ACFDT corr. = -0.62473046 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5385417E+01 (-0.3727378E+01)
number of electron 86.9999858 magnetization
augmentation part 3.5381855 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8662.66248436
-exchange EXHF = 207.04527321
-V(xc)+E(xc) XCENC = 210.62136708
PAW double counting = 9745.02020538 -9726.36262352
entropy T*S EENTRO = -0.05275804
eigenvalues EBANDS = -1148.26241134
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -219.35811014 eV
energy without entropy = -219.30535210 energy(sigma->0) = -219.34052413
exchange ACFDT corr. = -0.38953385 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1840993E+01 (-0.1548233E+01)
number of electron 86.9999859 magnetization
augmentation part 3.5207982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8686.82878347
-exchange EXHF = 208.05085637
-V(xc)+E(xc) XCENC = 211.45146369
PAW double counting = 9403.77733651 -9385.30229262
entropy T*S EENTRO = -0.05603239
eigenvalues EBANDS = -1127.57891144
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.19910326 eV
energy without entropy = -221.14307087 energy(sigma->0) = -221.18042580
exchange ACFDT corr. = -0.62454838 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5524684E+00 (-0.6281710E+00)
number of electron 86.9999859 magnetization
augmentation part 3.5172287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8646.40962871
-exchange EXHF = 206.72199149
-V(xc)+E(xc) XCENC = 210.20746954
PAW double counting = 9178.94039549 -9160.44004603
entropy T*S EENTRO = -0.05239942
eigenvalues EBANDS = -1165.99970680
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.75157168 eV
energy without entropy = -221.69917226 energy(sigma->0) = -221.73410521
exchange ACFDT corr. = -0.69547514 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3111847E+00 (-0.1745358E+00)
number of electron 86.9999859 magnetization
augmentation part 3.5251100 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8630.31889183
-exchange EXHF = 206.41882677
-V(xc)+E(xc) XCENC = 209.96741083
PAW double counting = 9077.20718384 -9058.67270048
entropy T*S EENTRO = -0.05051997
eigenvalues EBANDS = -1181.89617185
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.06275639 eV
energy without entropy = -222.01223643 energy(sigma->0) = -222.04591640
exchange ACFDT corr. = -0.59745672 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7366818E-01 (-0.1415777E+00)
number of electron 86.9999859 magnetization
augmentation part 3.5237613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8639.85443784
-exchange EXHF = 206.70513638
-V(xc)+E(xc) XCENC = 210.24755028
PAW double counting = 9044.74464548 -9026.22397168
entropy T*S EENTRO = -0.05418053
eigenvalues EBANDS = -1172.98881297
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.13642457 eV
energy without entropy = -222.08224404 energy(sigma->0) = -222.11836440
exchange ACFDT corr. = -0.55619621 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4914853E-01 (-0.4292987E-01)
number of electron 86.9999859 magnetization
augmentation part 3.5213222 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8648.31304313
-exchange EXHF = 206.75698118
-V(xc)+E(xc) XCENC = 210.28407246
PAW double counting = 9037.21912240 -9018.70931831
entropy T*S EENTRO = -0.05321074
eigenvalues EBANDS = -1164.65319293
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.18557310 eV
energy without entropy = -222.13236236 energy(sigma->0) = -222.16783619
exchange ACFDT corr. = -0.62476631 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2464824E-01 (-0.1375646E-01)
number of electron 86.9999859 magnetization
augmentation part 3.5201145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8644.36715584
-exchange EXHF = 206.68349193
-V(xc)+E(xc) XCENC = 210.22348869
PAW double counting = 9044.01795203 -9025.50634988
entropy T*S EENTRO = -0.05231320
eigenvalues EBANDS = -1168.49242328
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.21022135 eV
energy without entropy = -222.15790815 energy(sigma->0) = -222.19278362
exchange ACFDT corr. = -0.60317345 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5290080E-02 (-0.1002211E-01)
number of electron 86.9999859 magnetization
augmentation part 3.5200971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8640.86856849
-exchange EXHF = 206.63533118
-V(xc)+E(xc) XCENC = 210.18213410
PAW double counting = 9052.49242969 -9033.97383504
entropy T*S EENTRO = -0.05325412
eigenvalues EBANDS = -1171.91467541
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.21551143 eV
energy without entropy = -222.16225731 energy(sigma->0) = -222.19776005
exchange ACFDT corr. = -0.58555168 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4519924E-02 (-0.2158684E-02)
number of electron 86.9999859 magnetization
augmentation part 3.5210488 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.00825129
-exchange EXHF = 206.63760078
-V(xc)+E(xc) XCENC = 210.17945113
PAW double counting = 9059.33389155 -9040.81378745
entropy T*S EENTRO = -0.05318025
eigenvalues EBANDS = -1170.77966769
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22003135 eV
energy without entropy = -222.16685111 energy(sigma->0) = -222.20230460
exchange ACFDT corr. = -0.60522843 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1399565E-02 (-0.1307732E-02)
number of electron 86.9999859 magnetization
augmentation part 3.5212808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.65854887
-exchange EXHF = 206.65795549
-V(xc)+E(xc) XCENC = 210.19898194
PAW double counting = 9066.00153717 -9047.48308260
entropy T*S EENTRO = -0.05286837
eigenvalues EBANDS = -1170.16907955
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22143092 eV
energy without entropy = -222.16856255 energy(sigma->0) = -222.20380813
exchange ACFDT corr. = -0.60472201 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6275030E-03 (-0.6152686E-03)
number of electron 86.9999859 magnetization
augmentation part 3.5209159 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.40251246
-exchange EXHF = 206.65756226
-V(xc)+E(xc) XCENC = 210.20073530
PAW double counting = 9071.12133690 -9052.60336549
entropy T*S EENTRO = -0.05301345
eigenvalues EBANDS = -1170.42693229
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22205842 eV
energy without entropy = -222.16904497 energy(sigma->0) = -222.20438727
exchange ACFDT corr. = -0.59921294 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3839191E-03 (-0.2008879E-03)
number of electron 86.9999859 magnetization
augmentation part 3.5208979 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.37101853
-exchange EXHF = 206.64785703
-V(xc)+E(xc) XCENC = 210.19138548
PAW double counting = 9073.86608395 -9055.34712459
entropy T*S EENTRO = -0.05303672
eigenvalues EBANDS = -1170.44059796
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22244234 eV
energy without entropy = -222.16940562 energy(sigma->0) = -222.20476343
exchange ACFDT corr. = -0.60276553 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1397859E-03 (-0.1443131E-03)
number of electron 86.9999859 magnetization
augmentation part 3.5210739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.34522236
-exchange EXHF = 206.64602926
-V(xc)+E(xc) XCENC = 210.18940322
PAW double counting = 9075.33754613 -9056.81796376
entropy T*S EENTRO = -0.05291796
eigenvalues EBANDS = -1170.46332364
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22258213 eV
energy without entropy = -222.16966417 energy(sigma->0) = -222.20494281
exchange ACFDT corr. = -0.60379718 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9780558E-04 (-0.6472399E-04)
number of electron 86.9999859 magnetization
augmentation part 3.5210884 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.27248810
-exchange EXHF = 206.64853501
-V(xc)+E(xc) XCENC = 210.19200886
PAW double counting = 9076.20182883 -9057.68216295
entropy T*S EENTRO = -0.05289800
eigenvalues EBANDS = -1170.54146937
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22267993 eV
energy without entropy = -222.16978193 energy(sigma->0) = -222.20504726
exchange ACFDT corr. = -0.60194710 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5425156E-04 (-0.4189612E-04)
number of electron 86.9999859 magnetization
augmentation part 3.5210127 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.30163704
-exchange EXHF = 206.64914638
-V(xc)+E(xc) XCENC = 210.19252978
PAW double counting = 9076.61272935 -9058.09300521
entropy T*S EENTRO = -0.05290106
eigenvalues EBANDS = -1170.51358518
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22273418 eV
energy without entropy = -222.16983313 energy(sigma->0) = -222.20510050
exchange ACFDT corr. = -0.60200561 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3413649E-04 (-0.2774832E-04)
number of electron 86.9999859 magnetization
augmentation part 3.5209720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.32281546
-exchange EXHF = 206.64832191
-V(xc)+E(xc) XCENC = 210.19167868
PAW double counting = 9076.78437995 -9058.26447699
entropy T*S EENTRO = -0.05286559
eigenvalues EBANDS = -1170.49094109
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22276832 eV
energy without entropy = -222.16990273 energy(sigma->0) = -222.20514646
exchange ACFDT corr. = -0.60245323 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2426259E-04 (-0.1869509E-04)
number of electron 86.9999859 magnetization
augmentation part 3.5209500 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.30005558
-exchange EXHF = 206.64806374
-V(xc)+E(xc) XCENC = 210.19151652
PAW double counting = 9076.84893370 -9058.32884674
entropy T*S EENTRO = -0.05284482
eigenvalues EBANDS = -1170.51352437
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22279258 eV
energy without entropy = -222.16994776 energy(sigma->0) = -222.20517764
exchange ACFDT corr. = -0.60209188 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1717491E-04 (-0.1463522E-04)
number of electron 86.9999859 magnetization
augmentation part 3.5209255 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.29652152
-exchange EXHF = 206.64811553
-V(xc)+E(xc) XCENC = 210.19156935
PAW double counting = 9076.83368649 -9058.31346849
entropy T*S EENTRO = -0.05283842
eigenvalues EBANDS = -1170.51733203
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22280976 eV
energy without entropy = -222.16997133 energy(sigma->0) = -222.20519695
exchange ACFDT corr. = -0.60196111 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1350724E-04 (-0.1164051E-04)
number of electron 86.9999859 magnetization
augmentation part 3.5209108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.30417160
-exchange EXHF = 206.64807188
-V(xc)+E(xc) XCENC = 210.19147904
PAW double counting = 9076.79388469 -9058.27356703
entropy T*S EENTRO = -0.05282426
eigenvalues EBANDS = -1170.50966756
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22282326 eV
energy without entropy = -222.16999901 energy(sigma->0) = -222.20521518
exchange ACFDT corr. = -0.60205650 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1102855E-04 (-0.9700063E-05)
number of electron 86.9999859 magnetization
augmentation part 3.5208961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.30223777
-exchange EXHF = 206.64815577
-V(xc)+E(xc) XCENC = 210.19155783
PAW double counting = 9076.77264679 -9058.25225566
entropy T*S EENTRO = -0.05281256
eigenvalues EBANDS = -1170.51186272
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22283429 eV
energy without entropy = -222.17002173 energy(sigma->0) = -222.20523011
exchange ACFDT corr. = -0.60196694 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9267517E-05 (-0.8331803E-05)
number of electron 86.9999859 magnetization
augmentation part 3.5208824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5684.52903690
-Hartree energ DENC = -8642.30049968
-exchange EXHF = 206.64819380
-V(xc)+E(xc) XCENC = 210.19159364
PAW double counting = 9076.76164886 -9058.24119128
entropy T*S EENTRO = -0.05280600
eigenvalues EBANDS = -1170.51376295
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22284356 eV
energy without entropy = -222.17003756 energy(sigma->0) = -222.20524156
exchange ACFDT corr. = -0.60189519 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9891
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 -67.5673 2 -38.8407 3 -38.5663 4 -37.5059 5 -37.6174
6 -37.5144 7 -37.4377 8 -37.5098 9 -37.4656 10 -37.3454
11 -37.3915 12 -37.2204 13 -38.0421 14 -37.8574 15 -35.8800
16 -37.5845 17 -37.5249 18 -37.4966 19 -37.3521 20 -37.3324
21 -37.1892 22 -37.6293 23 -37.6142 24 -53.8895 25 -55.6860
26 -55.6369 27 -55.4745 28 -56.6112 29 -54.0670 30 -53.8664
31 -89.8361 32 -89.6946 33 -73.8089 34 -73.7282 35 -73.7949
36 -74.6399
E-fermi : -5.1042 XC(G=0): -0.8428 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4896 2.00000
2 -27.7117 2.00000
3 -27.4152 2.00000
4 -27.2638 2.00000
5 -21.9624 2.00000
6 -19.5880 2.00000
7 -19.0033 2.00000
8 -18.6975 2.00000
9 -18.3746 2.00000
10 -18.3091 2.00000
11 -18.2057 2.00000
12 -17.8611 2.00000
13 -14.3081 2.00000
14 -13.9299 2.00000
15 -13.0347 2.00000
16 -12.8744 2.00000
17 -12.6243 2.00000
18 -12.1713 2.00000
19 -12.1168 2.00000
20 -12.0639 2.00000
21 -11.8936 2.00000
22 -11.7989 2.00000
23 -11.7456 2.00000
24 -11.5421 2.00000
25 -11.2502 2.00000
26 -11.0878 2.00000
27 -10.6008 2.00000
28 -10.5460 2.00000
29 -10.2990 2.00000
30 -10.2194 2.00000
31 -10.1416 2.00000
32 -9.7112 2.00000
33 -8.9649 2.00000
34 -8.8623 2.00000
35 -8.4773 2.00000
36 -8.2546 2.00000
37 -8.1041 2.00000
38 -7.7890 2.00000
39 -7.7416 2.00000
40 -7.4951 2.00000
41 -7.3856 2.00000
42 -7.2390 2.00000
43 -5.5483 2.00736
44 -5.1034 0.99264
45 -1.0077 -0.00000
46 -0.2945 -0.00000
47 0.0882 -0.00000
48 0.2152 -0.00000
49 0.2572 0.00000
50 0.4288 0.00000
51 0.5133 0.00000
52 0.6202 0.00000
53 0.6900 0.00000
54 0.8076 0.00000
55 0.8518 0.00000
56 0.9232 0.00000
57 0.9713 0.00000
58 1.0212 0.00000
59 1.0956 0.00000
60 1.1033 0.00000
61 1.3141 0.00000
62 1.4145 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
13.168 15.801 -0.000 -0.003 -0.008 0.000 -0.007 -0.026
15.801 18.961 -0.000 -0.003 -0.010 0.001 -0.009 -0.032
-0.000 -0.000 -6.656 -0.003 -0.010 -9.071 -0.004 -0.016
-0.003 -0.003 -0.003 -6.662 0.012 -0.004 -9.081 0.019
-0.008 -0.010 -0.010 0.012 -6.610 -0.016 0.019 -9.000
0.000 0.001 -9.071 -0.004 -0.016 -11.683 -0.007 -0.025
-0.007 -0.009 -0.004 -9.081 0.019 -0.007 -11.699 0.029
-0.026 -0.032 -0.016 0.019 -9.000 -0.025 0.029 -11.572
total augmentation occupancy for first ion, spin component: 1
6.831 -3.008 0.100 0.326 1.281 -0.035 -0.082 -0.344
-3.008 1.498 -0.044 -0.278 -1.122 0.018 0.052 0.217
0.100 -0.044 1.200 0.106 -0.037 -0.088 -0.036 -0.009
0.326 -0.278 0.106 2.464 -0.027 -0.036 -0.481 0.039
1.281 -1.122 -0.037 -0.027 2.267 -0.008 0.038 -0.322
-0.035 0.018 -0.088 -0.036 -0.008 0.007 0.008 0.002
-0.082 0.052 -0.036 -0.481 0.038 0.008 0.095 -0.011
-0.344 0.217 -0.009 0.039 -0.322 0.002 -0.011 0.052
------------------------ 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 2929.12014 1014.43775 1740.96836 -1115.24336 177.77596 210.57794
Hartree 3781.80092 2193.75715 2666.74471 -897.41111 151.43341 203.41592
E(xc) -257.52894 -258.19488 -257.71186 -0.32594 0.01949 0.03730
Local -7611.44903 -4128.60034 -5284.56670 1989.72747 -328.59048 -416.54828
n-local -104.82672 -103.56345 -106.76468 -0.90572 1.99259 1.67428
augment 16.09475 17.12040 16.38052 1.23284 -0.40971 -0.42329
Kinetic 1330.81951 1350.34349 1313.77317 20.96341 -3.40663 0.72857
Fock -23.26498 -23.22673 -23.44546 -0.33813 0.26404 0.32179
-------------------------------------------------------------------------------------
Total 67.1141366 68.4218562 71.7265431 -2.3005269 -0.9213292 -0.2157665
in kB 23.8952774 24.3608771 25.5374759 -0.8190782 -0.3280295 -0.0768214
external PRESSURE = 24.5978768 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.377E+01 -.479E+01 0.153E+02 -.195E+01 -.371E+01 0.281E+02 -.103E+01 0.643E+01
-.380E+02 -.926E+01 -.681E+02 0.418E+02 0.102E+02 0.769E+02 -.282E+01 -.103E+01 -.710E+01
-.602E+02 0.442E+00 0.457E+02 0.658E+02 -.815E+00 -.507E+02 -.505E+01 -.287E-03 0.487E+01
0.854E+02 0.128E+02 0.262E+02 -.907E+02 -.143E+02 -.258E+02 0.523E+01 0.152E+01 -.430E+00
0.221E+02 -.760E+02 0.310E+02 -.218E+02 0.815E+02 -.305E+02 -.290E+00 -.540E+01 -.483E+00
0.408E+01 0.676E+01 0.873E+02 -.232E+01 -.808E+01 -.924E+02 -.172E+01 0.129E+01 0.510E+01
0.618E+02 0.532E+01 -.640E+02 -.646E+02 -.658E+01 0.686E+02 0.284E+01 0.126E+01 -.456E+01
0.255E+02 -.774E+02 -.178E+02 -.244E+02 0.826E+02 0.180E+02 -.108E+01 -.529E+01 -.148E+00
0.762E+02 0.139E+01 0.359E+02 -.794E+02 -.241E+01 -.401E+02 0.319E+01 0.101E+01 0.424E+01
-.274E+02 -.569E+01 0.881E+02 0.292E+02 0.731E+01 -.930E+02 -.186E+01 -.163E+01 0.493E+01
-.213E+02 0.804E+02 0.284E+02 0.230E+02 -.855E+02 -.275E+02 -.173E+01 0.505E+01 -.866E+00
0.513E+02 0.266E+02 0.436E+02 -.568E+02 -.266E+02 -.437E+02 0.554E+01 -.528E-01 0.957E-01
-.385E+02 0.754E+02 -.257E+02 0.402E+02 -.807E+02 0.282E+02 -.155E+01 0.524E+01 -.224E+01
-.573E+02 0.124E+02 0.563E+02 0.593E+02 -.111E+02 -.616E+02 -.215E+01 -.148E+01 0.516E+01
-.360E+02 -.361E+01 -.164E+02 0.349E+02 0.214E+01 0.158E+02 -.614E+00 -.471E+00 -.215E+00
0.408E+02 -.740E+02 0.146E+02 -.447E+02 0.772E+02 -.160E+02 0.382E+01 -.324E+01 0.142E+01
-.170E+02 -.534E+02 -.614E+02 0.186E+02 0.550E+02 0.661E+02 -.159E+01 -.158E+01 -.474E+01
-.430E+02 -.509E+02 0.386E+02 0.469E+02 0.516E+02 -.419E+02 -.398E+01 -.783E+00 0.335E+01
-.925E+01 -.770E+02 0.653E+01 0.757E+01 0.815E+02 -.853E+01 0.167E+01 -.458E+01 0.198E+01
-.112E+02 -.224E+02 -.794E+02 0.104E+02 0.226E+02 0.846E+02 0.765E+00 -.110E+00 -.518E+01
-.774E+02 -.252E+02 -.560E+01 0.826E+02 0.249E+02 0.482E+01 -.525E+01 0.243E+00 0.766E+00
0.717E+01 0.151E+02 -.874E+02 -.738E+01 -.151E+02 0.926E+02 0.210E+00 0.133E-01 -.515E+01
0.304E+02 0.823E+02 -.351E+01 -.320E+02 -.870E+02 0.215E+01 0.157E+01 0.472E+01 0.137E+01
0.302E+02 0.749E+02 -.103E+03 -.294E+02 -.725E+02 0.101E+03 -.709E+00 -.233E+01 0.198E+01
0.152E+03 -.669E+02 0.198E+03 -.156E+03 0.695E+02 -.202E+03 0.348E+01 -.265E+01 0.438E+01
0.223E+03 -.880E+02 -.715E+02 -.229E+03 0.912E+02 0.720E+02 0.523E+01 -.318E+01 -.460E+00
-.225E+01 0.120E+03 0.217E+03 -.469E+00 -.124E+03 -.222E+03 0.263E+01 0.376E+01 0.465E+01
-.221E+03 0.134E+03 -.930E+01 0.228E+03 -.136E+03 0.687E+01 -.599E+01 0.474E+01 0.311E+01
-.897E+01 -.178E+03 -.175E+02 0.837E+01 0.175E+03 0.175E+02 0.587E+00 0.276E+01 0.559E-02
-.104E+03 -.121E+03 -.861E+02 0.103E+03 0.120E+03 0.850E+02 0.473E+00 0.155E+01 0.109E+01
-.258E+02 -.340E+02 -.758E+02 0.247E+02 0.373E+02 0.763E+02 0.106E+01 -.313E+01 -.728E+00
-.101E+00 -.345E+02 -.470E+02 0.179E+01 0.362E+02 0.475E+02 -.195E+01 -.181E+01 -.562E+00
0.681E+02 0.136E+03 0.146E+03 -.520E+02 -.166E+03 -.149E+03 -.141E+02 0.265E+02 0.349E+01
0.125E+03 0.111E+03 -.203E+03 -.117E+03 -.138E+03 0.224E+03 -.688E+01 0.238E+02 -.180E+02
-.169E+03 -.131E+03 0.167E+03 0.187E+03 0.160E+03 -.174E+03 -.162E+02 -.259E+02 0.585E+01
-.374E+01 0.196E+03 -.173E+03 -.226E+02 -.210E+03 0.194E+03 0.239E+02 0.116E+02 -.189E+02
-----------------------------------------------------------------------------------------------
-.154E+02 -.343E+02 0.805E+01 -.107E-12 0.000E+00 0.568E-13 0.148E+02 0.294E+02 -.545E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.07833 6.75166 8.91550 -1.430981 0.630565 -1.469125
14.47370 6.87270 9.81466 0.857780 -0.112771 1.431760
14.83860 6.74004 8.23729 0.318961 -0.374101 0.026546
3.01662 7.75913 5.50207 0.197448 0.038799 0.009794
4.13393 9.15563 5.52196 0.012895 -0.182943 0.001878
4.41387 7.80493 4.39644 -0.038115 0.027068 0.176949
2.20162 8.23615 9.86099 0.151342 0.050519 -0.217214
2.99793 9.56542 8.97308 -0.030601 -0.249783 -0.003744
2.12382 8.28154 8.07768 0.162209 0.034367 0.198134
8.38974 6.45690 4.41675 -0.076738 -0.074652 0.238740
8.37446 5.10540 5.58819 -0.077328 0.246582 -0.040385
6.91536 6.13665 5.38391 0.270971 0.007832 0.021164
10.54003 4.04234 8.59542 0.065074 0.128021 0.141521
10.64060 5.27114 7.19247 -0.251688 -0.210643 0.049448
11.69330 6.22560 8.88486 -1.728301 -1.956812 -0.761352
4.94032 10.35163 7.56856 0.159045 -0.157426 0.059576
6.08960 10.00017 8.87031 -0.068887 -0.077619 -0.199039
6.59030 9.83420 7.17008 -0.169704 -0.041412 0.133077
8.81363 9.27365 8.37759 0.060781 -0.215592 0.063122
9.00175 8.33723 9.88041 0.044491 -0.008456 -0.227231
10.26316 8.26843 8.62821 -0.265832 -0.024604 0.020441
6.48569 6.68645 9.61824 0.002297 -0.000741 -0.222168
6.18498 5.66759 8.21158 0.053770 0.211919 0.056464
6.51862 6.67547 8.51499 0.104531 -0.058337 0.028127
4.07105 8.06191 5.40749 0.124746 -0.137275 0.168479
2.76710 8.48606 8.95103 0.134740 -0.125555 0.001875
8.01770 6.13260 5.39912 0.037163 0.144922 0.117676
10.27220 5.00988 8.18603 0.926097 2.415837 0.842281
5.75713 9.67880 7.87155 0.010699 0.012337 0.002061
9.17596 8.32286 8.79374 0.031993 -0.027846 0.065708
8.30680 6.87551 8.01083 0.012892 0.147702 -0.340870
5.23619 7.87613 7.89654 -0.360818 -0.140765 -0.102805
4.88185 7.37123 6.35104 -0.162624 0.429866 0.190011
3.94445 7.69004 8.92711 0.057109 0.343079 -0.348756
8.51813 7.04692 6.37790 -0.208657 -0.454497 0.265866
9.01661 5.43293 8.52502 1.073241 -0.237586 -0.378009
-----------------------------------------------------------------------------------
total drift: 0.016542 -0.013825 0.012561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -222.2228435602 eV
energy without entropy= -222.1700375620 energy(sigma->0) = -222.20524156
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.035 2.007 0.017 3.058
2 0.173 0.005 0.000 0.178
3 0.164 0.004 0.000 0.169
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 0.169
12 0.165 0.002 0.000 0.167
13 0.166 0.002 0.000 0.169
14 0.165 0.002 0.000 0.167
15 0.097 0.000 0.000 0.097
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 1.440 0.043 2.146
26 0.663 1.437 0.043 2.143
27 0.664 1.438 0.042 2.143
28 0.677 1.328 0.042 2.047
29 0.668 1.498 0.018 2.183
30 0.667 1.502 0.018 2.187
31 0.664 0.951 0.319 1.934
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 2.938 0.012 4.190
36 1.243 2.939 0.014 4.196
--------------------------------------------------
tot 15.53 25.86 0.94 42.32
total amount of memory used by VASP MPI-rank0 479980. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12006. 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): 293.458
User time (sec): 274.976
System time (sec): 18.481
Elapsed time (sec): 297.470
Maximum memory used (kb): 1540440.
Average memory used (kb): N/A
Minor page faults: 484400
Major page faults: 0
Voluntary context switches: 24736