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 2025.09.01 13:24:03
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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
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 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 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
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
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 = 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 1.65 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.371 0.370 0.345- 3 1.62 9 1.63 8 1.64 7 1.65
2 0.451 0.526 0.501- 3 1.62 5 1.63 6 1.63 4 1.64
3 0.416 0.422 0.438- 2 1.62 1 1.62
4 0.359 0.624 0.481- 10 1.41 2 1.64
5 0.452 0.490 0.606- 11 1.42 2 1.63
6 0.578 0.569 0.483- 12 1.43 2 1.63
7 0.425 0.450 0.267- 13 1.43 1 1.65
8 0.410 0.240 0.334- 14 1.42 1 1.64
9 0.235 0.363 0.339- 15 1.43 1 1.63
10 0.356 0.728 0.525- 18 1.10 17 1.11 16 1.12 4 1.41
11 0.364 0.434 0.651- 20 1.10 21 1.10 19 1.10 5 1.42
12 0.617 0.616 0.401- 22 1.10 23 1.10 24 1.11 6 1.43
13 0.403 0.435 0.174- 25 1.10 26 1.10 27 1.10 7 1.43
14 0.524 0.205 0.340- 30 1.10 28 1.10 29 1.11 8 1.42
15 0.162 0.457 0.346- 33 1.10 31 1.11 32 1.11 9 1.43
16 0.270 0.762 0.525- 10 1.12
17 0.385 0.723 0.595- 10 1.11
18 0.406 0.790 0.488- 10 1.10
19 0.373 0.343 0.645- 11 1.10
20 0.368 0.457 0.722- 11 1.10
21 0.282 0.459 0.625- 11 1.10
22 0.709 0.611 0.400- 12 1.10
23 0.584 0.570 0.343- 12 1.10
24 0.592 0.704 0.395- 12 1.11
25 0.473 0.471 0.136- 13 1.10
26 0.396 0.346 0.157- 13 1.10
27 0.326 0.478 0.155- 13 1.10
28 0.558 0.198 0.272- 14 1.10
29 0.574 0.265 0.379- 14 1.11
30 0.526 0.123 0.373- 14 1.10
31 0.180 0.507 0.406- 15 1.11
32 0.168 0.511 0.287- 15 1.11
33 0.075 0.425 0.351- 15 1.10
34 0.259 0.987 0.492- 36 1.03
35 0.205 0.952 0.589- 36 1.04
36 0.273 0.937 0.547- 34 1.03 35 1.04
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
position of ions in fractional coordinates (direct lattice)
0.370785450 0.370155140 0.344894150
0.451092490 0.525934580 0.501063280
0.415757530 0.421782990 0.438294830
0.358680590 0.623946690 0.481264760
0.452466580 0.489872360 0.605697880
0.577891960 0.569186370 0.483072710
0.425034350 0.449737300 0.266837880
0.410144700 0.239696500 0.334360830
0.235051760 0.362830920 0.338967590
0.356421620 0.728392470 0.524979850
0.364024170 0.434364830 0.650916210
0.616904710 0.615578300 0.401014620
0.403445970 0.434739000 0.174117780
0.523509300 0.205316820 0.339652900
0.161565790 0.456578300 0.346343600
0.269664680 0.762227370 0.524745250
0.384611190 0.722935510 0.594982760
0.406209710 0.789869800 0.487804940
0.373101950 0.343157630 0.644567970
0.368238710 0.457275380 0.722086200
0.281700700 0.459013690 0.624636390
0.708740740 0.611046860 0.400181400
0.584166820 0.569714360 0.342772700
0.592362690 0.704096370 0.394800050
0.473116170 0.470634410 0.135860690
0.395660040 0.345867820 0.156749140
0.325932540 0.477780500 0.154697050
0.558341700 0.197998230 0.271857130
0.574153270 0.264838050 0.378644790
0.525887340 0.123284880 0.372607010
0.179628810 0.507216690 0.406230380
0.167717640 0.511453360 0.287253820
0.075311960 0.425381950 0.350801370
0.259423820 0.986606180 0.491919530
0.204907010 0.951506600 0.589219800
0.272761610 0.937111320 0.547276250
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: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.041666667 0.041666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.041667 0.041667 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 68
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 = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 2 7 6 20 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 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. 19.57 19.57 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 = 2 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= -0.329E-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 = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 99.0000 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 = 38 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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 60.00 404.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.585871 1.107136 4.670129 0.343245
Thomas-Fermi vector in A = 1.632131
Write flags
LWAVE = F 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
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
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
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04166667 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.04166667 0.04166667 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.37078545 0.37015514 0.34489415
0.45109249 0.52593458 0.50106328
0.41575753 0.42178299 0.43829483
0.35868059 0.62394669 0.48126476
0.45246658 0.48987236 0.60569788
0.57789196 0.56918637 0.48307271
0.42503435 0.44973730 0.26683788
0.41014470 0.23969650 0.33436083
0.23505176 0.36283092 0.33896759
0.35642162 0.72839247 0.52497985
0.36402417 0.43436483 0.65091621
0.61690471 0.61557830 0.40101462
0.40344597 0.43473900 0.17411778
0.52350930 0.20531682 0.33965290
0.16156579 0.45657830 0.34634360
0.26966468 0.76222737 0.52474525
0.38461119 0.72293551 0.59498276
0.40620971 0.78986980 0.48780494
0.37310195 0.34315763 0.64456797
0.36823871 0.45727538 0.72208620
0.28170070 0.45901369 0.62463639
0.70874074 0.61104686 0.40018140
0.58416682 0.56971436 0.34277270
0.59236269 0.70409637 0.39480005
0.47311617 0.47063441 0.13586069
0.39566004 0.34586782 0.15674914
0.32593254 0.47778050 0.15469705
0.55834170 0.19799823 0.27185713
0.57415327 0.26483805 0.37864479
0.52588734 0.12328488 0.37260701
0.17962881 0.50721669 0.40623038
0.16771764 0.51145336 0.28725382
0.07531196 0.42538195 0.35080137
0.25942382 0.98660618 0.49191953
0.20490701 0.95150660 0.58921980
0.27276161 0.93711132 0.54727625
position of ions in cartesian coordinates (Angst):
4.44942540 4.44186168 5.17341225
5.41310988 6.31121496 7.51594920
4.98909036 5.06139588 6.57442245
4.30416708 7.48736028 7.21897140
5.42959896 5.87846832 9.08546820
6.93470352 6.83023644 7.24609065
5.10041220 5.39684760 4.00256820
4.92173640 2.87635800 5.01541245
2.82062112 4.35397104 5.08451385
4.27705944 8.74070964 7.87469775
4.36829004 5.21237796 9.76374315
7.40285652 7.38693960 6.01521930
4.84135164 5.21686800 2.61176670
6.28211160 2.46380184 5.09479350
1.93878948 5.47893960 5.19515400
3.23597616 9.14672844 7.87117875
4.61533428 8.67522612 8.92474140
4.87451652 9.47843760 7.31707410
4.47722340 4.11789156 9.66851955
4.41886452 5.48730456 10.83129300
3.38040840 5.50816428 9.36954585
8.50488888 7.33256232 6.00272100
7.01000184 6.83657232 5.14159050
7.10835228 8.44915644 5.92200075
5.67739404 5.64761292 2.03791035
4.74792048 4.15041384 2.35123710
3.91119048 5.73336600 2.32045575
6.70010040 2.37597876 4.07785695
6.88983924 3.17805660 5.67967185
6.31064808 1.47941856 5.58910515
2.15554572 6.08660028 6.09345570
2.01261168 6.13744032 4.30880730
0.90374352 5.10458340 5.26202055
3.11308584 11.83927416 7.37879295
2.45888412 11.41807920 8.83829700
3.27313932 11.24533584 8.20914375
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 24
IXMIN= -20 IYMIN= -20 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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 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)
total amount of memory used by VASP MPI-rank0 155972. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4017. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 49
(NGX =120 NGY =120 NGZ =160)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2429
Maximum index for augmentation-charges 1100 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.7710723E+03 (-0.2889462E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -8854.86308244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.76241194
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.02516603
eigenvalues EBANDS = -638.64604397
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.07232927 eV
energy without entropy = 771.04716324 energy(sigma->0) = 771.06394059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7443941E+03 (-0.7043775E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -8854.86308244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.76241194
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01009876
eigenvalues EBANDS = -1383.00488795
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26.67822051 eV
energy without entropy = 26.68831927 energy(sigma->0) = 26.68158676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2321050E+03 (-0.2308602E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -8854.86308244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.76241194
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05064354
eigenvalues EBANDS = -1615.06931037
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.42674670 eV
energy without entropy = -205.37610316 energy(sigma->0) = -205.40986552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1320517E+02 (-0.1314169E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -8854.86308244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.76241194
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641631
eigenvalues EBANDS = -1628.26871232
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.63192142 eV
energy without entropy = -218.57550511 energy(sigma->0) = -218.61311598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3281925E+00 (-0.3279825E+00)
number of electron 99.0000097 magnetization
augmentation part 6.3983032 magnetization
Broyden mixing:
rms(total) = 0.28676E+01 rms(broyden)= 0.28642E+01
rms(prec ) = 0.32143E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -8854.86308244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.76241194
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1628.59690239
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.96011389 eV
energy without entropy = -218.90369518 energy(sigma->0) = -218.94130765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1731743E+02 (-0.4711482E+01)
number of electron 99.0000087 magnetization
augmentation part 5.5448224 magnetization
Broyden mixing:
rms(total) = 0.14111E+01 rms(broyden)= 0.14106E+01
rms(prec ) = 0.15239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
1.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9065.99763612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.86112783
PAW double counting = 5548.86425230 -5533.81000957
entropy T*S EENTRO = -0.05641880
eigenvalues EBANDS = -1409.48698100
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.64268202 eV
energy without entropy = -201.58626322 energy(sigma->0) = -201.62387575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2410343E+01 (-0.4943266E+00)
number of electron 99.0000085 magnetization
augmentation part 5.4083013 magnetization
Broyden mixing:
rms(total) = 0.62628E+00 rms(broyden)= 0.62614E+00
rms(prec ) = 0.68564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
1.2231 1.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9157.40545988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11747079
PAW double counting = 7873.94454869 -7859.26753619
entropy T*S EENTRO = -0.05641863
eigenvalues EBANDS = -1320.54792730
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.23233917 eV
energy without entropy = -199.17592054 energy(sigma->0) = -199.21353296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6550465E+00 (-0.1214292E+00)
number of electron 99.0000085 magnetization
augmentation part 5.4643291 magnetization
Broyden mixing:
rms(total) = 0.14768E+00 rms(broyden)= 0.14761E+00
rms(prec ) = 0.19376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.2343 1.1814 1.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9204.57835242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78813871
PAW double counting = 9335.74391297 -9321.04265277
entropy T*S EENTRO = -0.05641845
eigenvalues EBANDS = -1275.41490405
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.57729266 eV
energy without entropy = -198.52087421 energy(sigma->0) = -198.55848651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1099341E+00 (-0.1744879E-01)
number of electron 99.0000085 magnetization
augmentation part 5.4275260 magnetization
Broyden mixing:
rms(total) = 0.64816E-01 rms(broyden)= 0.64772E-01
rms(prec ) = 0.10295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
2.2828 1.8948 1.0456 1.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9230.46505625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92327176
PAW double counting = 9590.53754385 -9575.94589931
entropy T*S EENTRO = -0.05641486
eigenvalues EBANDS = -1250.44378712
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.46735858 eV
energy without entropy = -198.41094371 energy(sigma->0) = -198.44855362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2867508E-01 (-0.7879157E-02)
number of electron 99.0000085 magnetization
augmentation part 5.4186846 magnetization
Broyden mixing:
rms(total) = 0.42440E-01 rms(broyden)= 0.42413E-01
rms(prec ) = 0.69814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
2.0918 1.8969 1.0240 1.0339 1.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9245.16789282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26593285
PAW double counting = 9583.59597506 -9568.97124689
entropy T*S EENTRO = -0.05639855
eigenvalues EBANDS = -1236.08803650
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.43868350 eV
energy without entropy = -198.38228495 energy(sigma->0) = -198.41988398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.2115785E-02 (-0.2159287E-02)
number of electron 99.0000085 magnetization
augmentation part 5.4270765 magnetization
Broyden mixing:
rms(total) = 0.22216E-01 rms(broyden)= 0.22205E-01
rms(prec ) = 0.50500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.3431 2.3431 1.2957 1.2957 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9249.13514357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22893828
PAW double counting = 9538.27231356 -9523.62671483
entropy T*S EENTRO = -0.05640664
eigenvalues EBANDS = -1232.10253786
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.43656771 eV
energy without entropy = -198.38016107 energy(sigma->0) = -198.41776550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.4417106E-02 (-0.2013662E-02)
number of electron 99.0000085 magnetization
augmentation part 5.4303369 magnetization
Broyden mixing:
rms(total) = 0.24967E-01 rms(broyden)= 0.24958E-01
rms(prec ) = 0.36214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
3.0204 2.4825 1.4335 1.0058 1.0058 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9263.31479976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45015214
PAW double counting = 9534.96966645 -9520.30789773
entropy T*S EENTRO = -0.05638939
eigenvalues EBANDS = -1218.15586566
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.43215060 eV
energy without entropy = -198.37576121 energy(sigma->0) = -198.41335414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1422759E-02 (-0.7930283E-03)
number of electron 99.0000085 magnetization
augmentation part 5.4220110 magnetization
Broyden mixing:
rms(total) = 0.12674E-01 rms(broyden)= 0.12662E-01
rms(prec ) = 0.20744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
3.8237 2.2736 2.0068 1.5383 1.0514 1.0514 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9269.09543913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53512397
PAW double counting = 9515.68643099 -9501.03055392
entropy T*S EENTRO = -0.05636688
eigenvalues EBANDS = -1212.45575174
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.43357336 eV
energy without entropy = -198.37720648 energy(sigma->0) = -198.41478440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1065295E-01 (-0.6501556E-03)
number of electron 99.0000085 magnetization
augmentation part 5.4191575 magnetization
Broyden mixing:
rms(total) = 0.10104E-01 rms(broyden)= 0.10092E-01
rms(prec ) = 0.13991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
4.5765 2.5521 2.2686 1.0220 1.0220 1.3116 1.1032 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9273.60864275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55810647
PAW double counting = 9531.21680739 -9516.54480832
entropy T*S EENTRO = -0.05634961
eigenvalues EBANDS = -1207.99232285
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.44422631 eV
energy without entropy = -198.38787670 energy(sigma->0) = -198.42544310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3185792E-02 (-0.9687666E-04)
number of electron 99.0000085 magnetization
augmentation part 5.4187249 magnetization
Broyden mixing:
rms(total) = 0.69345E-02 rms(broyden)= 0.69324E-02
rms(prec ) = 0.95750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7556
5.2405 2.6346 2.3045 1.0853 1.0853 1.4151 1.0032 1.0032 0.9975 0.7867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9275.29050396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56189159
PAW double counting = 9530.61259838 -9515.94172372
entropy T*S EENTRO = -0.05634522
eigenvalues EBANDS = -1206.31631253
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.44741210 eV
energy without entropy = -198.39106689 energy(sigma->0) = -198.42863036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3990278E-02 (-0.6418249E-04)
number of electron 99.0000085 magnetization
augmentation part 5.4202760 magnetization
Broyden mixing:
rms(total) = 0.25493E-02 rms(broyden)= 0.25462E-02
rms(prec ) = 0.49330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
6.0522 2.8946 2.3962 1.6577 1.1623 1.1623 1.0767 1.0767 1.0597 0.8722
0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9275.82321013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54758363
PAW double counting = 9533.01229736 -9518.34301765
entropy T*S EENTRO = -0.05635500
eigenvalues EBANDS = -1205.77168395
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45140238 eV
energy without entropy = -198.39504738 energy(sigma->0) = -198.43261738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.4064009E-02 (-0.3982633E-04)
number of electron 99.0000085 magnetization
augmentation part 5.4210112 magnetization
Broyden mixing:
rms(total) = 0.18717E-02 rms(broyden)= 0.18703E-02
rms(prec ) = 0.31084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
6.7703 3.2200 2.2619 2.2619 1.0975 1.0975 1.3309 0.9668 0.9668 0.9838
0.9838 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.05786691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53384131
PAW double counting = 9535.25201649 -9520.58475484
entropy T*S EENTRO = -0.05635792
eigenvalues EBANDS = -1205.52532788
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45546639 eV
energy without entropy = -198.39910847 energy(sigma->0) = -198.43668041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1572008E-02 (-0.1058183E-04)
number of electron 99.0000085 magnetization
augmentation part 5.4211981 magnetization
Broyden mixing:
rms(total) = 0.22270E-02 rms(broyden)= 0.22267E-02
rms(prec ) = 0.28829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
7.2231 3.7632 2.4308 2.4308 1.5490 1.1500 1.1500 1.1104 1.1104 1.0206
1.0206 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.18993648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52968873
PAW double counting = 9534.32304820 -9519.65642529
entropy T*S EENTRO = -0.05635896
eigenvalues EBANDS = -1205.39003796
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45703840 eV
energy without entropy = -198.40067944 energy(sigma->0) = -198.43825208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1059775E-02 (-0.1263965E-04)
number of electron 99.0000085 magnetization
augmentation part 5.4205060 magnetization
Broyden mixing:
rms(total) = 0.54983E-03 rms(broyden)= 0.54814E-03
rms(prec ) = 0.97915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0381
7.5556 4.6784 2.5784 2.5375 1.8449 1.1202 1.1202 1.2129 1.0767 1.0767
1.0058 1.0058 0.8601 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.29675767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53226134
PAW double counting = 9533.41702341 -9518.74998720
entropy T*S EENTRO = -0.05635902
eigenvalues EBANDS = -1205.28726239
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45809817 eV
energy without entropy = -198.40173915 energy(sigma->0) = -198.43931183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3311855E-03 (-0.1990360E-05)
number of electron 99.0000085 magnetization
augmentation part 5.4204865 magnetization
Broyden mixing:
rms(total) = 0.45326E-03 rms(broyden)= 0.45298E-03
rms(prec ) = 0.69722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0432
7.8359 5.0495 2.6872 2.5409 1.9669 1.1408 1.1408 1.3261 1.1386 1.1386
1.0471 1.0471 0.8826 0.8526 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.31128808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53187763
PAW double counting = 9533.05542220 -9518.38741433
entropy T*S EENTRO = -0.05635942
eigenvalues EBANDS = -1205.27365071
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45842936 eV
energy without entropy = -198.40206994 energy(sigma->0) = -198.43964288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1794317E-03 (-0.1036505E-05)
number of electron 99.0000085 magnetization
augmentation part 5.4204363 magnetization
Broyden mixing:
rms(total) = 0.50547E-03 rms(broyden)= 0.50537E-03
rms(prec ) = 0.63777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0883
8.1474 5.5107 2.9385 2.5921 2.0860 1.7990 1.1178 1.1178 1.0718 1.0718
1.1471 1.1471 0.9717 0.9717 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.35483068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53257967
PAW double counting = 9533.03653077 -9518.36862273
entropy T*S EENTRO = -0.05635884
eigenvalues EBANDS = -1205.23089032
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45860879 eV
energy without entropy = -198.40224994 energy(sigma->0) = -198.43982251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1019717E-03 (-0.5172683E-06)
number of electron 99.0000085 magnetization
augmentation part 5.4204585 magnetization
Broyden mixing:
rms(total) = 0.23948E-03 rms(broyden)= 0.23944E-03
rms(prec ) = 0.31448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1336
8.5480 5.6973 3.4198 2.5987 2.4118 1.9077 1.1288 1.1288 1.3127 1.0919
1.0919 1.1545 1.1545 0.9619 0.9619 0.8503 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.38168633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53251875
PAW double counting = 9533.12424456 -9518.45664660
entropy T*S EENTRO = -0.05635927
eigenvalues EBANDS = -1205.20376522
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45871076 eV
energy without entropy = -198.40235149 energy(sigma->0) = -198.43992434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4482993E-04 (-0.6867471E-06)
number of electron 99.0000085 magnetization
augmentation part 5.4205584 magnetization
Broyden mixing:
rms(total) = 0.29090E-03 rms(broyden)= 0.29067E-03
rms(prec ) = 0.33440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1229
8.7073 5.8087 3.7660 2.6893 2.4132 1.6026 1.6026 1.1297 1.1297 1.1273
1.1273 1.2587 1.2587 0.9645 0.9645 0.9430 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.38908359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53209044
PAW double counting = 9533.27635649 -9518.60886703
entropy T*S EENTRO = -0.05635959
eigenvalues EBANDS = -1205.19587567
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45875559 eV
energy without entropy = -198.40239600 energy(sigma->0) = -198.43996906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9613008E-05 (-0.1724887E-06)
number of electron 99.0000085 magnetization
augmentation part 5.4205584 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5280.12805766
-Hartree energ DENC = -9276.38570606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53221239
PAW double counting = 9533.28080527 -9518.61324145
entropy T*S EENTRO = -0.05635921
eigenvalues EBANDS = -1205.19945949
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.45876520 eV
energy without entropy = -198.40240599 energy(sigma->0) = -198.43997880
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -93.6555 2 -93.6116 3 -80.0125 4 -79.8475 5 -79.7231
6 -79.7343 7 -79.8271 8 -79.7098 9 -79.7775 10 -58.7998
11 -58.9688 12 -58.8954 13 -59.0474 14 -58.9551 15 -58.9643
16 -40.9773 17 -41.0664 18 -40.8866 19 -41.1362 20 -41.1881
21 -41.2573 22 -41.1489 23 -41.0615 24 -41.1176 25 -41.3123
26 -41.3317 27 -41.2868 28 -41.1923 29 -41.2318 30 -41.1825
31 -41.1190 32 -41.1903 33 -41.2056 34 -42.5821 35 -42.5070
36 -72.6889
E-fermi : -5.0069 XC(G=0): -1.9202 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2837 2.00000
2 -25.0008 2.00000
3 -24.3268 2.00000
4 -24.3136 2.00000
5 -24.2717 2.00000
6 -24.2611 2.00000
7 -23.8565 2.00000
8 -19.5893 2.00000
9 -16.6563 2.00000
10 -16.4913 2.00000
11 -16.1676 2.00000
12 -15.9577 2.00000
13 -15.8605 2.00000
14 -15.8513 2.00000
15 -13.4123 2.00000
16 -12.2667 2.00000
17 -11.5331 2.00000
18 -11.3955 2.00000
19 -11.2886 2.00000
20 -11.0898 2.00000
21 -11.0543 2.00000
22 -10.5025 2.00000
23 -10.3907 2.00000
24 -10.3273 2.00000
25 -10.2168 2.00000
26 -10.1266 2.00000
27 -10.0803 2.00000
28 -9.9795 2.00000
29 -9.9631 2.00000
30 -9.9137 2.00000
31 -9.8593 2.00000
32 -9.7486 2.00000
33 -9.6969 2.00000
34 -9.6243 2.00000
35 -8.0686 2.00000
36 -8.0474 2.00000
37 -7.4104 2.00000
38 -7.2542 2.00000
39 -6.8378 2.00000
40 -6.7349 2.00000
41 -6.7105 2.00000
42 -6.5840 2.00000
43 -6.3001 2.00000
44 -6.1925 2.00000
45 -6.1853 2.00000
46 -6.0673 2.00000
47 -5.9996 2.00000
48 -5.7167 2.00001
49 -5.6350 2.00008
50 -5.0073 1.00348
51 -0.3416 -0.00000
52 0.2138 -0.00000
53 0.3733 0.00000
54 0.5118 0.00000
55 0.5696 0.00000
56 0.6816 0.00000
57 0.7824 0.00000
58 1.0129 0.00000
59 1.1531 0.00000
60 1.2711 0.00000
61 1.3726 0.00000
62 1.4038 0.00000
63 1.4668 0.00000
64 1.5061 0.00000
65 1.5991 0.00000
66 1.7212 0.00000
67 1.7724 0.00000
68 1.7927 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2836 2.00000
2 -25.0007 2.00000
3 -24.3267 2.00000
4 -24.3134 2.00000
5 -24.2717 2.00000
6 -24.2611 2.00000
7 -23.8564 2.00000
8 -19.5892 2.00000
9 -16.6563 2.00000
10 -16.4912 2.00000
11 -16.1676 2.00000
12 -15.9576 2.00000
13 -15.8605 2.00000
14 -15.8513 2.00000
15 -13.4123 2.00000
16 -12.2665 2.00000
17 -11.5331 2.00000
18 -11.3953 2.00000
19 -11.2884 2.00000
20 -11.0898 2.00000
21 -11.0541 2.00000
22 -10.5024 2.00000
23 -10.3906 2.00000
24 -10.3272 2.00000
25 -10.2166 2.00000
26 -10.1276 2.00000
27 -10.0792 2.00000
28 -9.9794 2.00000
29 -9.9629 2.00000
30 -9.9135 2.00000
31 -9.8593 2.00000
32 -9.7484 2.00000
33 -9.6963 2.00000
34 -9.6244 2.00000
35 -8.0684 2.00000
36 -8.0471 2.00000
37 -7.4099 2.00000
38 -7.2541 2.00000
39 -6.8373 2.00000
40 -6.7348 2.00000
41 -6.7106 2.00000
42 -6.5845 2.00000
43 -6.2997 2.00000
44 -6.1923 2.00000
45 -6.1852 2.00000
46 -6.0667 2.00000
47 -5.9995 2.00000
48 -5.7165 2.00001
49 -5.6347 2.00008
50 -5.0072 1.00207
51 -0.2079 -0.00000
52 0.0373 -0.00000
53 0.3493 0.00000
54 0.5086 0.00000
55 0.6066 0.00000
56 0.6657 0.00000
57 0.8502 0.00000
58 0.9126 0.00000
59 0.9825 0.00000
60 1.0594 0.00000
61 1.2870 0.00000
62 1.4793 0.00000
63 1.5436 0.00000
64 1.6426 0.00000
65 1.7427 0.00000
66 1.7627 0.00000
67 1.7806 0.00000
68 1.8519 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2835 2.00000
2 -25.0007 2.00000
3 -24.3268 2.00000
4 -24.3135 2.00000
5 -24.2716 2.00000
6 -24.2611 2.00000
7 -23.8564 2.00000
8 -19.5892 2.00000
9 -16.6564 2.00000
10 -16.4912 2.00000
11 -16.1676 2.00000
12 -15.9576 2.00000
13 -15.8604 2.00000
14 -15.8513 2.00000
15 -13.4123 2.00000
16 -12.2666 2.00000
17 -11.5331 2.00000
18 -11.3954 2.00000
19 -11.2885 2.00000
20 -11.0900 2.00000
21 -11.0537 2.00000
22 -10.5026 2.00000
23 -10.3906 2.00000
24 -10.3271 2.00000
25 -10.2162 2.00000
26 -10.1277 2.00000
27 -10.0801 2.00000
28 -9.9790 2.00000
29 -9.9627 2.00000
30 -9.9135 2.00000
31 -9.8592 2.00000
32 -9.7484 2.00000
33 -9.6969 2.00000
34 -9.6242 2.00000
35 -8.0686 2.00000
36 -8.0470 2.00000
37 -7.4098 2.00000
38 -7.2546 2.00000
39 -6.8376 2.00000
40 -6.7357 2.00000
41 -6.7112 2.00000
42 -6.5812 2.00000
43 -6.3044 2.00000
44 -6.1937 2.00000
45 -6.1798 2.00000
46 -6.0639 2.00000
47 -6.0003 2.00000
48 -5.7173 2.00001
49 -5.6358 2.00008
50 -5.0066 0.99726
51 -0.1349 -0.00000
52 -0.1033 -0.00000
53 0.4161 0.00000
54 0.5061 0.00000
55 0.5237 0.00000
56 0.6677 0.00000
57 0.9017 0.00000
58 0.9768 0.00000
59 1.0308 0.00000
60 1.0933 0.00000
61 1.2135 0.00000
62 1.4452 0.00000
63 1.6200 0.00000
64 1.6583 0.00000
65 1.6816 0.00000
66 1.8228 0.00000
67 1.8551 0.00000
68 1.9149 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2835 2.00000
2 -25.0006 2.00000
3 -24.3266 2.00000
4 -24.3134 2.00000
5 -24.2715 2.00000
6 -24.2610 2.00000
7 -23.8563 2.00000
8 -19.5891 2.00000
9 -16.6563 2.00000
10 -16.4911 2.00000
11 -16.1676 2.00000
12 -15.9575 2.00000
13 -15.8605 2.00000
14 -15.8512 2.00000
15 -13.4122 2.00000
16 -12.2664 2.00000
17 -11.5331 2.00000
18 -11.3951 2.00000
19 -11.2884 2.00000
20 -11.0900 2.00000
21 -11.0535 2.00000
22 -10.5024 2.00000
23 -10.3906 2.00000
24 -10.3271 2.00000
25 -10.2160 2.00000
26 -10.1287 2.00000
27 -10.0791 2.00000
28 -9.9789 2.00000
29 -9.9625 2.00000
30 -9.9135 2.00000
31 -9.8592 2.00000
32 -9.7482 2.00000
33 -9.6963 2.00000
34 -9.6244 2.00000
35 -8.0684 2.00000
36 -8.0469 2.00000
37 -7.4095 2.00000
38 -7.2548 2.00000
39 -6.8372 2.00000
40 -6.7355 2.00000
41 -6.7112 2.00000
42 -6.5819 2.00000
43 -6.3043 2.00000
44 -6.1934 2.00000
45 -6.1796 2.00000
46 -6.0633 2.00000
47 -6.0002 2.00000
48 -5.7172 2.00001
49 -5.6355 2.00008
50 -5.0066 0.99684
51 -0.0599 -0.00000
52 0.0690 -0.00000
53 0.2096 -0.00000
54 0.3324 0.00000
55 0.5001 0.00000
56 0.6428 0.00000
57 0.8370 0.00000
58 0.8916 0.00000
59 1.0827 0.00000
60 1.1242 0.00000
61 1.2088 0.00000
62 1.3720 0.00000
63 1.5471 0.00000
64 1.6745 0.00000
65 1.7353 0.00000
66 1.8939 0.00000
67 1.9455 0.00000
68 1.9665 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
19.615 27.373 0.001 0.005 0.001 0.001 0.010 0.001
27.373 38.206 0.001 0.007 0.001 0.002 0.013 0.002
0.001 0.001 4.347 0.001 0.001 8.111 0.001 0.002
0.005 0.007 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.347 0.002 0.001 8.110
0.001 0.002 8.111 0.001 0.002 15.141 0.003 0.004
0.010 0.013 0.001 8.110 0.001 0.003 15.139 0.003
0.001 0.002 0.002 0.001 8.110 0.004 0.003 15.140
total augmentation occupancy for first ion, spin component: 1
13.118 -6.974 0.018 0.225 0.042 -0.003 -0.075 -0.014
-6.974 3.877 -0.004 -0.177 -0.031 -0.001 0.051 0.009
0.018 -0.004 6.012 0.100 0.281 -1.986 -0.045 -0.139
0.225 -0.177 0.100 5.896 0.140 -0.045 -1.927 -0.064
0.042 -0.031 0.281 0.140 6.045 -0.139 -0.063 -1.982
-0.003 -0.001 -1.986 -0.045 -0.139 0.679 0.018 0.057
-0.075 0.051 -0.045 -1.927 -0.063 0.018 0.653 0.025
-0.014 0.009 -0.139 -0.064 -1.982 0.057 0.025 0.676
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.07006 17.07006 17.07006
Ewald 1598.55961 3260.92954 420.63368 -136.74043 482.44563 -231.19779
Hartree 2963.46780 4571.12928 1741.79164 -80.24701 464.17458 -137.07696
E(xc) -411.68270 -411.65257 -411.53380 -0.26487 -0.11366 -0.28120
Local -5671.08520 -8945.04505 -3263.15345 215.39643 -948.36414 357.41737
n-local -199.37438 -199.72695 -198.96376 0.04175 0.42415 -2.59420
augment 38.90013 39.26014 38.83094 0.17184 -0.01457 0.74530
Kinetic 1657.96806 1662.29289 1648.74329 1.48504 2.05763 13.44102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1766236 -5.7426605 -6.5813991 -0.1572570 0.6096239 0.4535412
in kB -4.5815029 -4.2596113 -4.8817446 -0.1166452 0.4521878 0.3364136
external PRESSURE = -4.5742863 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.295E+02 0.592E+02 0.461E+02 -.297E+02 -.592E+02 -.478E+02 0.231E+00 -.330E+00 0.152E+01 0.626E-04 -.191E-04 0.705E-04
-.418E+02 -.127E+02 -.706E+02 0.419E+02 0.141E+02 0.714E+02 0.127E-01 -.127E+01 -.682E+00 -.252E-03 0.527E-03 -.343E-03
-.269E+02 0.131E+03 -.951E+02 0.293E+02 -.144E+03 0.105E+03 -.242E+01 0.131E+02 -.963E+01 -.167E-03 0.188E-03 -.123E-03
0.180E+03 -.129E+03 0.424E+02 -.201E+03 0.118E+03 -.666E+02 0.209E+02 0.984E+01 0.241E+02 -.753E-04 0.652E-03 0.116E-04
-.159E+03 0.124E+02 -.315E+03 0.189E+03 -.343E+01 0.330E+03 -.302E+02 -.901E+01 -.153E+02 -.590E-03 -.129E-04 -.268E-04
-.301E+03 -.562E+02 -.154E+03 0.321E+03 0.521E+02 0.182E+03 -.201E+02 0.414E+01 -.283E+02 -.128E-03 0.349E-03 -.217E-03
-.123E+03 -.141E+03 0.197E+03 0.143E+03 0.165E+03 -.183E+03 -.202E+02 -.242E+02 -.141E+02 -.176E-03 -.282E-03 -.106E-03
0.740E+02 0.290E+03 0.875E+02 -.102E+03 -.312E+03 -.927E+02 0.277E+02 0.219E+02 0.527E+01 0.572E-03 -.424E-03 0.126E-03
0.260E+03 0.194E+03 0.825E+02 -.271E+03 -.227E+03 -.872E+02 0.111E+02 0.330E+02 0.480E+01 -.199E-03 0.399E-03 0.919E-04
0.441E+02 -.192E+03 -.104E+03 -.442E+02 0.199E+03 0.107E+03 0.105E+00 -.693E+01 -.315E+01 0.866E-04 -.333E-03 -.373E-03
0.114E+03 0.100E+03 -.223E+03 -.119E+03 -.104E+03 0.227E+03 0.482E+01 0.341E+01 -.351E+01 -.398E-03 -.174E-03 0.487E-04
-.181E+03 -.120E+03 0.134E+03 0.183E+03 0.122E+03 -.140E+03 -.235E+01 -.250E+01 0.599E+01 -.197E-03 -.485E-04 0.185E-03
0.306E+01 -.133E+02 0.286E+03 -.416E+01 0.127E+02 -.293E+03 0.108E+01 0.640E+00 0.653E+01 0.265E-04 -.141E-03 0.119E-03
-.196E+03 0.157E+03 0.321E+02 0.202E+03 -.159E+03 -.317E+02 -.641E+01 0.235E+01 -.376E+00 0.579E-04 -.264E-03 0.548E-04
0.227E+03 -.940E+02 0.355E+02 -.231E+03 0.993E+02 -.347E+02 0.436E+01 -.524E+01 -.779E+00 -.230E-03 0.233E-03 0.774E-04
0.688E+02 -.325E+02 -.126E+02 -.735E+02 0.345E+02 0.126E+02 0.488E+01 -.209E+01 -.205E-01 0.956E-04 -.338E-04 -.275E-04
-.122E+02 -.297E+02 -.843E+02 0.139E+02 0.295E+02 0.895E+02 -.169E+01 0.225E+00 -.532E+01 -.233E-04 0.330E-04 -.118E-03
-.321E+02 -.668E+02 0.212E+02 0.352E+02 0.706E+02 -.238E+02 -.298E+01 -.391E+01 0.281E+01 -.537E-04 -.363E-04 0.156E-04
0.589E+01 0.768E+02 -.361E+02 -.536E+01 -.823E+02 0.356E+02 -.549E+00 0.554E+01 0.473E+00 -.256E-04 0.317E-04 -.249E-04
0.873E+01 -.417E+01 -.920E+02 -.848E+01 0.551E+01 0.973E+02 -.257E+00 -.139E+01 -.542E+01 -.199E-04 -.430E-05 -.907E-04
0.786E+02 -.751E+00 -.252E+02 -.836E+02 0.219E+01 0.233E+02 0.501E+01 -.146E+01 0.194E+01 0.388E-04 0.614E-07 -.459E-05
-.861E+02 -.125E+02 0.144E+02 0.916E+02 0.122E+02 -.144E+02 -.559E+01 0.264E+00 0.904E-01 -.437E-04 -.232E-04 0.150E-04
-.227E+02 0.154E+01 0.703E+02 0.207E+02 -.428E+01 -.748E+02 0.199E+01 0.277E+01 0.449E+01 0.112E-04 0.300E-04 0.615E-04
-.165E+02 -.800E+02 0.251E+02 0.150E+02 0.852E+02 -.255E+02 0.144E+01 -.531E+01 0.502E+00 -.588E-04 -.270E-04 0.348E-04
-.499E+02 -.273E+02 0.728E+02 0.541E+02 0.295E+02 -.757E+02 -.426E+01 -.219E+01 0.295E+01 0.750E-05 -.419E-04 0.607E-04
0.479E+01 0.597E+02 0.676E+02 -.527E+01 -.652E+02 -.690E+02 0.481E+00 0.542E+01 0.138E+01 0.146E-04 0.340E-04 0.659E-04
0.538E+02 -.347E+02 0.640E+02 -.584E+02 0.373E+02 -.655E+02 0.469E+01 -.261E+01 0.150E+01 0.362E-04 -.474E-04 0.623E-04
-.515E+02 0.315E+02 0.693E+02 0.537E+02 -.320E+02 -.744E+02 -.211E+01 0.456E+00 0.515E+01 -.381E-04 -.290E-04 0.789E-04
-.723E+02 -.248E+01 -.262E+02 0.754E+02 0.592E+01 0.291E+02 -.310E+01 -.355E+01 -.297E+01 -.756E-04 -.951E-04 -.583E-04
-.264E+02 0.737E+02 -.215E+02 0.266E+02 -.787E+02 0.239E+02 -.139E+00 0.503E+01 -.254E+01 -.593E-04 0.313E-04 -.335E-04
0.399E+02 -.422E+02 -.407E+02 -.389E+02 0.452E+02 0.451E+02 -.107E+01 -.312E+01 -.452E+01 -.218E-04 -.165E-04 -.547E-04
0.364E+02 -.512E+02 0.636E+02 -.361E+02 0.544E+02 -.679E+02 -.325E+00 -.332E+01 0.439E+01 -.503E-04 -.366E-04 0.850E-04
0.856E+02 0.139E+02 0.308E+01 -.908E+02 -.159E+02 -.274E+01 0.528E+01 0.188E+01 -.348E+00 0.307E-04 0.389E-04 -.229E-04
0.206E+02 -.386E+02 0.446E+02 -.217E+02 0.426E+02 -.503E+02 0.826E+00 -.393E+01 0.564E+01 0.839E-04 -.885E-05 -.238E-04
0.614E+02 -.166E+02 -.552E+02 -.664E+02 0.177E+02 0.590E+02 0.509E+01 -.966E+00 -.421E+01 0.402E-04 -.163E-04 0.312E-04
0.303E+02 -.490E+02 -.770E+02 -.484E+01 0.311E+02 0.835E+02 -.254E+02 0.181E+02 -.593E+01 0.446E-03 -.917E-04 0.127E-05
-----------------------------------------------------------------------------------------------
0.293E+02 -.447E+02 0.275E+02 -.433E-12 -.131E-12 0.711E-13 -.292E+02 0.447E+02 -.275E+02 -.127E-02 0.340E-03 -.350E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44943 4.44186 5.17341 0.004612 -0.318294 -0.194919
5.41311 6.31121 7.51595 0.067655 0.166910 0.143088
4.98909 5.06140 6.57442 -0.047761 -0.151469 -0.051795
4.30417 7.48736 7.21897 -0.222607 -0.221496 -0.157400
5.42960 5.87847 9.08547 0.122242 -0.044506 0.190458
6.93470 6.83024 7.24609 0.246919 0.040222 -0.067593
5.10041 5.39685 4.00257 0.116587 0.189919 -0.004389
4.92174 2.87636 5.01541 -0.335856 0.203341 0.064567
2.82062 4.35397 5.08451 -0.219362 0.108382 0.062922
4.27706 8.74071 7.87470 0.011365 0.114550 -0.163483
4.36829 5.21238 9.76374 -0.023511 -0.010279 0.050565
7.40286 7.38694 6.01522 0.008141 0.035208 -0.129055
4.84135 5.21687 2.61177 -0.018583 -0.006360 -0.095475
6.28211 2.46380 5.09479 0.048280 0.025745 0.024496
1.93879 5.47894 5.19515 -0.003809 0.087322 0.007993
3.23598 9.14673 7.87118 0.154429 -0.067445 0.027499
4.61533 8.67523 8.92474 -0.048812 0.090765 -0.087058
4.87452 9.47844 7.31707 0.062229 -0.053277 0.145611
4.47722 4.11789 9.66852 -0.018826 0.061677 0.007997
4.41886 5.48730 10.83129 -0.008215 -0.046606 -0.113341
3.38041 5.50816 9.36955 -0.007749 -0.022445 0.037095
8.50489 7.33256 6.00272 -0.124449 -0.029291 0.080307
7.01000 6.83657 5.14159 0.025744 0.028647 0.055762
7.10835 8.44916 5.92200 0.000420 -0.096405 0.054487
5.67739 5.64761 2.03791 -0.033104 -0.007659 0.068524
4.74792 4.15041 2.35124 -0.002689 -0.037336 -0.039354
3.91119 5.73337 2.32046 0.013735 -0.012157 -0.009806
6.70010 2.37598 4.07786 0.083479 -0.031763 0.063089
6.88984 3.17806 5.67967 0.039559 -0.115037 -0.036938
6.31065 1.47942 5.58911 0.064920 0.055603 -0.044247
2.15555 6.08660 6.09346 0.016531 -0.091465 -0.080082
2.01261 6.13744 4.30881 0.029208 -0.091467 0.067162
0.90374 5.10458 5.26202 0.141646 -0.049235 -0.008585
3.11309 11.83927 7.37879 -0.287287 0.074137 -0.082996
2.45888 11.41808 8.83830 0.071756 0.083959 -0.338747
3.27314 11.24534 8.20914 0.073166 0.137603 0.553639
-----------------------------------------------------------------------------------
total drift: 0.009368 0.007020 -0.011945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.4587652036 eV
energy without entropy= -198.4024059935 energy(sigma->0) = -198.43997880
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.633 0.984 0.497 2.114
2 0.634 0.992 0.507 2.133
3 1.230 3.001 0.005 4.236
4 1.238 2.944 0.013 4.195
5 1.236 2.948 0.012 4.197
6 1.237 2.942 0.012 4.192
7 1.239 2.940 0.012 4.191
8 1.238 2.941 0.012 4.191
9 1.238 2.939 0.012 4.188
10 0.674 1.438 0.041 2.153
11 0.666 1.446 0.040 2.152
12 0.665 1.445 0.040 2.150
13 0.666 1.450 0.040 2.156
14 0.667 1.448 0.040 2.155
15 0.665 1.443 0.039 2.147
16 0.160 0.002 0.000 0.162
17 0.165 0.002 0.000 0.167
18 0.166 0.002 0.000 0.169
19 0.166 0.002 0.000 0.168
20 0.166 0.002 0.000 0.168
21 0.166 0.002 0.000 0.168
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.169
27 0.167 0.002 0.000 0.169
28 0.167 0.002 0.000 0.169
29 0.166 0.002 0.000 0.168
30 0.166 0.002 0.000 0.169
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.168
33 0.166 0.002 0.000 0.168
34 0.161 0.004 0.000 0.165
35 0.159 0.004 0.000 0.163
36 1.045 1.975 0.015 3.034
--------------------------------------------------
tot 18.27 33.32 1.34 52.93
total amount of memory used by VASP MPI-rank0 155972. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4017. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 138.174
User time (sec): 128.214
System time (sec): 9.960
Elapsed time (sec): 140.085
Maximum memory used (kb): 808196.
Average memory used (kb): N/A
Minor page faults: 161017
Major page faults: 0
Voluntary context switches: 5545