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 2023.11.18 08:41:09
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 = 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 0.77 0.32 0.73
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 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 0.142 0.523 0.499- 30 1.67 3 1.87 4 1.88 6 1.90
2 0.235 0.641 0.516- 31 1.67 7 1.88 6 1.89
3 0.179 0.434 0.461- 10 1.10 11 1.10 12 1.10 1 1.87
4 0.082 0.522 0.446- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.108 0.557 0.656- 16 1.10 18 1.10 17 1.10 30 1.42
6 0.172 0.628 0.480- 19 1.10 20 1.10 2 1.89 1 1.90
7 0.247 0.606 0.626- 23 1.10 22 1.10 21 1.10 2 1.88
8 0.660 0.586 0.556- 25 1.07 26 1.08 24 1.09
9 0.275 0.589 0.368- 28 1.10 27 1.10 29 1.10 31 1.42
10 0.215 0.434 0.490- 3 1.10
11 0.162 0.374 0.475- 3 1.10
12 0.185 0.437 0.393- 3 1.10
13 0.059 0.574 0.467- 4 1.10
14 0.086 0.528 0.378- 4 1.10
15 0.063 0.463 0.459- 4 1.10
16 0.108 0.528 0.718- 5 1.10
17 0.123 0.621 0.662- 5 1.10
18 0.071 0.564 0.634- 5 1.10
19 0.170 0.643 0.413- 6 1.10
20 0.150 0.676 0.511- 6 1.10
21 0.238 0.540 0.633- 7 1.10
22 0.285 0.614 0.642- 7 1.10
23 0.226 0.643 0.670- 7 1.10
24 0.650 0.606 0.494- 8 1.09
25 0.635 0.590 0.606- 8 1.07
26 0.697 0.574 0.569- 8 1.08
27 0.311 0.568 0.348- 9 1.10
28 0.249 0.546 0.341- 9 1.10
29 0.269 0.652 0.344- 9 1.10
30 0.136 0.507 0.601- 5 1.42 1 1.67
31 0.273 0.587 0.457- 9 1.42 2 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0000000000
C/A-ratio = 1.7500000000
Lattice vectors:
A1 = ( 0.0000000000, 16.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.0000000000)
A3 = ( 28.0000000000, 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 : 7168.0000
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
position of ions in fractional coordinates (direct lattice)
0.141862150 0.522678260 0.498876670
0.235395450 0.641008860 0.515839180
0.179438890 0.433849020 0.460973410
0.081767760 0.522258510 0.446164190
0.108054500 0.557431070 0.655609330
0.171516700 0.627928460 0.480235640
0.247237690 0.605985620 0.625872780
0.660335060 0.586337430 0.556106440
0.275288070 0.588730170 0.367986990
0.214919490 0.433699190 0.490360200
0.162025660 0.373913990 0.475160120
0.184572770 0.437116570 0.392907680
0.058863550 0.574015820 0.467243300
0.085811250 0.528314560 0.377986310
0.062795240 0.463282550 0.458577670
0.107531240 0.527766230 0.717586490
0.123440700 0.620669420 0.662329810
0.070842080 0.563632560 0.633610060
0.169606090 0.642543230 0.412862110
0.149853010 0.676475250 0.511427520
0.237758210 0.539574360 0.633366950
0.285145680 0.614299650 0.641524060
0.225833060 0.642582690 0.670281080
0.649942810 0.605648030 0.493591710
0.634881930 0.589706260 0.605738350
0.697489700 0.574196020 0.568918270
0.310863330 0.568408530 0.348010720
0.248738750 0.546365500 0.340921290
0.269027580 0.651843310 0.343689640
0.135880020 0.506604970 0.601348160
0.273377290 0.586529510 0.456830960
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
----------------------------------------------------------------------------------------
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)
0.035714286 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 1.000000000
Length of vectors
0.035714286 0.062500000 0.062500000
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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 50
number of dos NEDOS = 301 number of ions NIONS = 31
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 140 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 160
support grid NGXF= 280 NGYF= 160 NGZF= 160
ions per type = 2 7 20 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 45.66 26.09 26.09*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
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= -0.179E-25a.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 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 231.23 1560.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.346560 0.654903 1.634112 0.120104
Thomas-Fermi vector in A = 1.255287
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 16
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 : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
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)
0.14186215 0.52267826 0.49887667
0.23539545 0.64100886 0.51583918
0.17943889 0.43384902 0.46097341
0.08176776 0.52225851 0.44616419
0.10805450 0.55743107 0.65560933
0.17151670 0.62792846 0.48023564
0.24723769 0.60598562 0.62587278
0.66033506 0.58633743 0.55610644
0.27528807 0.58873017 0.36798699
0.21491949 0.43369919 0.49036020
0.16202566 0.37391399 0.47516012
0.18457277 0.43711657 0.39290768
0.05886355 0.57401582 0.46724330
0.08581125 0.52831456 0.37798631
0.06279524 0.46328255 0.45857767
0.10753124 0.52776623 0.71758649
0.12344070 0.62066942 0.66232981
0.07084208 0.56363256 0.63361006
0.16960609 0.64254323 0.41286211
0.14985301 0.67647525 0.51142752
0.23775821 0.53957436 0.63336695
0.28514568 0.61429965 0.64152406
0.22583306 0.64258269 0.67028108
0.64994281 0.60564803 0.49359171
0.63488193 0.58970626 0.60573835
0.69748970 0.57419602 0.56891827
0.31086333 0.56840853 0.34801072
0.24873875 0.54636550 0.34092129
0.26902758 0.65184331 0.34368964
0.13588002 0.50660497 0.60134816
0.27337729 0.58652951 0.45683096
position of ions in cartesian coordinates (Angst):
3.97214020 8.36285216 7.98202672
6.59107260 10.25614176 8.25342688
5.02428892 6.94158432 7.37557456
2.28949728 8.35613616 7.13862704
3.02552600 8.91889712 10.48974928
4.80246760 10.04685536 7.68377024
6.92265532 9.69576992 10.01396448
18.48938168 9.38139888 8.89770304
7.70806596 9.41968272 5.88779184
6.01774572 6.93918704 7.84576320
4.53671848 5.98262384 7.60256192
5.16803756 6.99386512 6.28652288
1.64817940 9.18425312 7.47589280
2.40271500 8.45303296 6.04778096
1.75826672 7.41252080 7.33724272
3.01087472 8.44425968 11.48138384
3.45633960 9.93071072 10.59727696
1.98357824 9.01812096 10.13776096
4.74897052 10.28069168 6.60579376
4.19588428 10.82360400 8.18284032
6.65722988 8.63318976 10.13387120
7.98407904 9.82879440 10.26438496
6.32332568 10.28132304 10.72449728
18.19839868 9.69036848 7.89746736
17.77669404 9.43530016 9.69181360
19.52971160 9.18713632 9.10269232
8.70417324 9.09453648 5.56817152
6.96468500 8.74184800 5.45474064
7.53277224 10.42949296 5.49903424
3.80464056 8.10567952 9.62157056
7.65456412 9.38447216 7.30929536
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 130171
maximum and minimum number of plane-waves per node : 130171 130171
maximum number of plane-waves: 130171
maximum index in each direction:
IXMAX= 45 IYMAX= 26 IZMAX= 26
IXMIN= -45 IYMIN= -26 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 506617. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2501. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 91 NGY = 53 NGZ = 53
(NGX =280 NGY =160 NGZ =160)
gives a total of 255619 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 2026 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4487953E+03 (-0.1470192E+04)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6249.45002278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57649325
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = -0.01827985
eigenvalues EBANDS = -478.66787540
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.79526217 eV
energy without entropy = 448.81354202 energy(sigma->0) = 448.80135545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 158
total energy-change (2. order) :-0.3686785E+03 (-0.3504540E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6249.45002278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57649325
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01597590
eigenvalues EBANDS = -847.38067656
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.11671676 eV
energy without entropy = 80.10074086 energy(sigma->0) = 80.11139146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2187657E+03 (-0.2155144E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6249.45002278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57649325
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1066.14203904
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.64902581 eV
energy without entropy = -138.66062162 energy(sigma->0) = -138.65289108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4187043E+02 (-0.4160242E+02)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6249.45002278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57649325
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1108.01246543
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.51945219 eV
energy without entropy = -180.53104800 energy(sigma->0) = -180.52331746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1364020E+01 (-0.1361740E+01)
number of electron 68.0000078 magnetization
augmentation part 2.5116590 magnetization
Broyden mixing:
rms(total) = 0.24671E+01 rms(broyden)= 0.24656E+01
rms(prec ) = 0.26167E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6249.45002278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57649325
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1109.37648579
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.88347256 eV
energy without entropy = -181.89506837 energy(sigma->0) = -181.88733783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1637963E+02 (-0.1104447E+02)
number of electron 68.0000076 magnetization
augmentation part 1.9719874 magnetization
Broyden mixing:
rms(total) = 0.14392E+01 rms(broyden)= 0.14378E+01
rms(prec ) = 0.15363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6385.15124098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.34186900
PAW double counting = 2941.99497983 -2916.03999007
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -964.59018088
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.50384631 eV
energy without entropy = -165.51544212 energy(sigma->0) = -165.50771158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3572945E+01 (-0.3538825E+01)
number of electron 68.0000069 magnetization
augmentation part 2.0204124 magnetization
Broyden mixing:
rms(total) = 0.93185E+00 rms(broyden)= 0.93041E+00
rms(prec ) = 0.10130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
1.4281 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6443.19335552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.86936209
PAW double counting = 3863.21631956 -3837.53072603
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -905.23321771
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.93090083 eV
energy without entropy = -161.94249664 energy(sigma->0) = -161.93476610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1257509E+01 (-0.2294856E+01)
number of electron 68.0000075 magnetization
augmentation part 1.9116107 magnetization
Broyden mixing:
rms(total) = 0.76187E+00 rms(broyden)= 0.76007E+00
rms(prec ) = 0.86328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
1.9997 1.2771 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6476.65180543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.58655326
PAW double counting = 4674.16236371 -4648.56306239
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -873.14815818
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.67339179 eV
energy without entropy = -160.68498805 energy(sigma->0) = -160.67725721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1211450E+00 (-0.3428297E+01)
number of electron 68.0000069 magnetization
augmentation part 2.0107988 magnetization
Broyden mixing:
rms(total) = 0.58549E+00 rms(broyden)= 0.58341E+00
rms(prec ) = 0.68269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.3023 1.2362 0.8821 0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6516.36753033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.33120892
PAW double counting = 5309.80234789 -5284.22922663
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -835.27205345
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.79453682 eV
energy without entropy = -160.80613263 energy(sigma->0) = -160.79840209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1266884E+01 (-0.6443383E-01)
number of electron 68.0000069 magnetization
augmentation part 1.9950949 magnetization
Broyden mixing:
rms(total) = 0.49242E+00 rms(broyden)= 0.49232E+00
rms(prec ) = 0.59252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.2624 1.2956 0.6493 0.6493 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6525.87041615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.04067715
PAW double counting = 5470.06225775 -5444.46941189
entropy T*S EENTRO = 0.04839257
eigenvalues EBANDS = -825.26827318
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.52765278 eV
energy without entropy = -159.57604535 energy(sigma->0) = -159.54378364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.2819569E+00 (-0.8327881E-01)
number of electron 68.0000072 magnetization
augmentation part 1.9439022 magnetization
Broyden mixing:
rms(total) = 0.15347E+00 rms(broyden)= 0.14978E+00
rms(prec ) = 0.17685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.1897 1.4846 0.7724 0.6357 0.6357 0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6524.12755019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.05291345
PAW double counting = 5465.47791479 -5439.85774858
entropy T*S EENTRO = -0.11025770
eigenvalues EBANDS = -826.61008864
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24569590 eV
energy without entropy = -159.13543820 energy(sigma->0) = -159.20894333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6210115E-01 (-0.5935480E-01)
number of electron 68.0000070 magnetization
augmentation part 1.9791937 magnetization
Broyden mixing:
rms(total) = 0.30512E+00 rms(broyden)= 0.30457E+00
rms(prec ) = 0.36750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.1217 2.1217 1.1058 1.1058 0.8131 0.3929 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6528.83769394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.09534011
PAW double counting = 5450.89222710 -5425.24330438
entropy T*S EENTRO = -0.04928542
eigenvalues EBANDS = -822.09420149
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.30779705 eV
energy without entropy = -159.25851163 energy(sigma->0) = -159.29136858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1188082E+00 (-0.4261321E+00)
number of electron 68.0000074 magnetization
augmentation part 1.9130154 magnetization
Broyden mixing:
rms(total) = 0.53601E+00 rms(broyden)= 0.53414E+00
rms(prec ) = 0.64063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.5118 2.5118 1.2394 0.9183 0.7472 0.7472 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6531.84499564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.23081790
PAW double counting = 5426.88145151 -5401.20038008
entropy T*S EENTRO = 0.00614586
eigenvalues EBANDS = -819.42876580
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.42660528 eV
energy without entropy = -159.43275114 energy(sigma->0) = -159.42865390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1135135E+00 (-0.9524947E-03)
number of electron 68.0000073 magnetization
augmentation part 1.9192488 magnetization
Broyden mixing:
rms(total) = 0.41970E+00 rms(broyden)= 0.41969E+00
rms(prec ) = 0.50374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.6179 2.6179 1.1787 1.1787 0.8881 0.8881 0.9096 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6538.00410765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.38369055
PAW double counting = 5425.67624982 -5399.98746063
entropy T*S EENTRO = -0.04679737
eigenvalues EBANDS = -813.26378746
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.31309177 eV
energy without entropy = -159.26629440 energy(sigma->0) = -159.29749264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.5044995E-01 (-0.2432165E+00)
number of electron 68.0000070 magnetization
augmentation part 1.9710859 magnetization
Broyden mixing:
rms(total) = 0.26991E+00 rms(broyden)= 0.26706E+00
rms(prec ) = 0.32161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
3.1402 2.4679 1.7911 1.2927 0.8507 0.8507 0.9336 0.7201 0.3612 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6544.96414885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.46567358
PAW double counting = 5409.67602007 -5383.99468172
entropy T*S EENTRO = -0.06229570
eigenvalues EBANDS = -806.31233017
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.26264182 eV
energy without entropy = -159.20034611 energy(sigma->0) = -159.24187658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8045789E-02 (-0.5012647E-03)
number of electron 68.0000070 magnetization
augmentation part 1.9679921 magnetization
Broyden mixing:
rms(total) = 0.21413E+00 rms(broyden)= 0.21408E+00
rms(prec ) = 0.25764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
3.4622 2.5334 1.5673 1.2294 0.9061 0.9061 1.0001 0.7471 0.7471 0.3611
0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6546.93990402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.47851854
PAW double counting = 5402.47420905 -5376.78951904
entropy T*S EENTRO = -0.07837699
eigenvalues EBANDS = -804.34473612
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.27068760 eV
energy without entropy = -159.19231062 energy(sigma->0) = -159.24456194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.2040315E-01 (-0.2126464E-03)
number of electron 68.0000071 magnetization
augmentation part 1.9580877 magnetization
Broyden mixing:
rms(total) = 0.76404E-01 rms(broyden)= 0.76063E-01
rms(prec ) = 0.91628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
4.2469 2.4263 1.4379 1.4379 1.2746 0.9084 0.9084 0.9093 0.9093 0.8136
0.3611 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6548.02359048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48904975
PAW double counting = 5396.70434674 -5371.01388281
entropy T*S EENTRO = -0.10506055
eigenvalues EBANDS = -803.23026808
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.25028446 eV
energy without entropy = -159.14522390 energy(sigma->0) = -159.21526427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7963818E-02 (-0.1305058E-03)
number of electron 68.0000071 magnetization
augmentation part 1.9510043 magnetization
Broyden mixing:
rms(total) = 0.77186E-02 rms(broyden)= 0.48274E-02
rms(prec ) = 0.66497E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
4.8030 2.5188 1.8775 1.5995 1.2118 1.2118 0.9405 0.9405 0.8224 0.8224
0.7904 0.3611 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6549.10877238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.50006582
PAW double counting = 5399.58049633 -5373.88896138
entropy T*S EENTRO = -0.11166417
eigenvalues EBANDS = -802.15853346
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.25824828 eV
energy without entropy = -159.14658410 energy(sigma->0) = -159.22102689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 124
total energy-change (2. order) :-0.1074158E-01 (-0.1009448E-03)
number of electron 68.0000071 magnetization
augmentation part 1.9486245 magnetization
Broyden mixing:
rms(total) = 0.30038E-01 rms(broyden)= 0.29907E-01
rms(prec ) = 0.35959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
5.8684 2.8474 2.3812 0.9534 0.9534 1.2437 1.2437 1.1672 1.1672 0.8588
0.8166 0.8166 0.3611 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.08355424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.49996133
PAW double counting = 5402.23172753 -5376.54043063
entropy T*S EENTRO = -0.11259736
eigenvalues EBANDS = -801.19321747
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.26898986 eV
energy without entropy = -159.15639250 energy(sigma->0) = -159.23145740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4294797E-02 (-0.4204713E-04)
number of electron 68.0000071 magnetization
augmentation part 1.9501601 magnetization
Broyden mixing:
rms(total) = 0.97397E-02 rms(broyden)= 0.97195E-02
rms(prec ) = 0.11602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
6.4711 3.0346 2.2541 1.7412 1.2977 1.2977 0.9492 0.9492 1.1013 1.1013
0.8473 0.8473 0.8021 0.3611 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.66543154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.49880076
PAW double counting = 5402.92337761 -5377.23239932
entropy T*S EENTRO = -0.11195716
eigenvalues EBANDS = -800.61479599
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.27328466 eV
energy without entropy = -159.16132750 energy(sigma->0) = -159.23596560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) :-0.3249897E-02 (-0.2672417E-04)
number of electron 68.0000071 magnetization
augmentation part 1.9511046 magnetization
Broyden mixing:
rms(total) = 0.35862E-02 rms(broyden)= 0.34826E-02
rms(prec ) = 0.43322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
7.2512 3.6658 2.4005 1.7085 1.7085 1.2959 1.2959 1.2970 0.9469 0.9469
0.9820 0.8284 0.8284 0.7987 0.3611 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.71302859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.49115376
PAW double counting = 5402.23802586 -5376.54676658
entropy T*S EENTRO = -0.11136437
eigenvalues EBANDS = -800.56367561
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.27653455 eV
energy without entropy = -159.16517018 energy(sigma->0) = -159.23941310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2363114E-02 (-0.1977017E-04)
number of electron 68.0000071 magnetization
augmentation part 1.9509039 magnetization
Broyden mixing:
rms(total) = 0.13598E-02 rms(broyden)= 0.13592E-02
rms(prec ) = 0.17017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7332
7.8324 4.2509 2.4140 2.4140 1.3667 1.3667 1.5069 0.9460 0.9460 0.3611
0.3611 1.1247 1.1247 0.8408 0.8408 0.9744 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.69999849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48637846
PAW double counting = 5402.85560486 -5377.16427956
entropy T*S EENTRO = -0.11148359
eigenvalues EBANDS = -800.57424032
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.27889767 eV
energy without entropy = -159.16741408 energy(sigma->0) = -159.24173647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.8757239E-03 (-0.8296935E-05)
number of electron 68.0000071 magnetization
augmentation part 1.9507864 magnetization
Broyden mixing:
rms(total) = 0.64787E-03 rms(broyden)= 0.64642E-03
rms(prec ) = 0.82096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
8.2462 4.6498 2.5148 2.5148 1.5977 1.5977 0.3611 0.3611 0.9484 0.9484
1.3525 1.3525 1.1137 1.1137 0.8289 0.8289 0.9348 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.69673058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48443921
PAW double counting = 5402.39027996 -5376.69882727
entropy T*S EENTRO = -0.11151826
eigenvalues EBANDS = -800.57653743
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.27977339 eV
energy without entropy = -159.16825513 energy(sigma->0) = -159.24260064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4467436E-03 (-0.2860483E-05)
number of electron 68.0000071 magnetization
augmentation part 1.9513994 magnetization
Broyden mixing:
rms(total) = 0.83850E-02 rms(broyden)= 0.83730E-02
rms(prec ) = 0.10090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
8.3565 5.2228 2.5790 2.5790 2.2683 1.3702 1.3702 0.3611 0.3611 0.9479
0.9479 1.2004 1.2004 1.1789 1.1270 0.8321 0.8321 0.8173 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.68788779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48312306
PAW double counting = 5402.14671130 -5376.45517889
entropy T*S EENTRO = -0.11109465
eigenvalues EBANDS = -800.58501415
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28022013 eV
energy without entropy = -159.16912548 energy(sigma->0) = -159.24318858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.9170303E-04 (-0.8581322E-06)
number of electron 68.0000071 magnetization
augmentation part 1.9509981 magnetization
Broyden mixing:
rms(total) = 0.31413E-02 rms(broyden)= 0.31334E-02
rms(prec ) = 0.37668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
8.6380 5.4150 2.9892 2.4937 1.9300 1.3583 1.3583 1.4299 1.4299 0.3611
0.3611 0.9472 0.9472 1.1750 1.1750 0.8313 0.8313 0.9869 0.7968 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.65248062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48265512
PAW double counting = 5402.12111970 -5376.42956949
entropy T*S EENTRO = -0.11138810
eigenvalues EBANDS = -800.61976941
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28031184 eV
energy without entropy = -159.16892374 energy(sigma->0) = -159.24318247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1042487E-03 (-0.6960792E-06)
number of electron 68.0000071 magnetization
augmentation part 1.9506829 magnetization
Broyden mixing:
rms(total) = 0.11549E-02 rms(broyden)= 0.11172E-02
rms(prec ) = 0.13472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8090
8.5405 5.7792 3.1234 2.1912 2.1912 2.0290 1.2937 1.2937 1.1880 1.1880
0.9459 0.9459 0.3611 0.3611 1.1795 1.0129 1.0129 0.8339 0.8339 0.7936
0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.63063506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48235855
PAW double counting = 5402.11943101 -5376.42781933
entropy T*S EENTRO = -0.11160258
eigenvalues EBANDS = -800.64126966
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28041609 eV
energy without entropy = -159.16881351 energy(sigma->0) = -159.24321523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5249456E-04 (-0.1658092E-06)
number of electron 68.0000071 magnetization
augmentation part 1.9507327 magnetization
Broyden mixing:
rms(total) = 0.44560E-03 rms(broyden)= 0.44522E-03
rms(prec ) = 0.53676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
8.6681 6.0036 3.5734 2.5753 2.3393 1.8447 0.3611 0.3611 1.1814 1.1814
0.9463 0.9463 1.3936 1.3936 1.1997 1.1997 0.8322 0.8322 1.0061 0.9378
0.7927 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.63431907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48245083
PAW double counting = 5402.14198639 -5376.45039984
entropy T*S EENTRO = -0.11156905
eigenvalues EBANDS = -800.63773882
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28046858 eV
energy without entropy = -159.16889953 energy(sigma->0) = -159.24327890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4009184E-04 (-0.1377466E-06)
number of electron 68.0000071 magnetization
augmentation part 1.9507314 magnetization
Broyden mixing:
rms(total) = 0.43856E-03 rms(broyden)= 0.43854E-03
rms(prec ) = 0.52833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
8.7972 6.3854 4.2214 2.5165 2.3397 2.0474 2.0474 1.2783 1.2783 1.1513
1.1513 0.9464 0.9464 0.3611 0.3611 1.1229 1.1229 0.8342 0.8342 0.9597
0.9597 0.7932 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.63441682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48240942
PAW double counting = 5402.08623847 -5376.39469000
entropy T*S EENTRO = -0.11156916
eigenvalues EBANDS = -800.63760157
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28050867 eV
energy without entropy = -159.16893952 energy(sigma->0) = -159.24331895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1157589E-04 (-0.3280363E-07)
number of electron 68.0000071 magnetization
augmentation part 1.9507250 magnetization
Broyden mixing:
rms(total) = 0.51374E-03 rms(broyden)= 0.51371E-03
rms(prec ) = 0.61735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9167
8.8662 6.7381 4.5626 2.7079 2.7079 2.1171 1.7143 1.5169 1.5169 1.1733
1.1733 0.3611 0.3611 0.9466 0.9466 1.2056 1.2056 0.8335 0.8335 0.9469
0.9469 0.7946 0.9507 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.63566158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48244683
PAW double counting = 5402.05889556 -5376.36735497
entropy T*S EENTRO = -0.11157279
eigenvalues EBANDS = -800.63639427
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28052025 eV
energy without entropy = -159.16894745 energy(sigma->0) = -159.24332932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6416460E-05 (-0.2007293E-07)
number of electron 68.0000071 magnetization
augmentation part 1.9507250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4623.38295637
-Hartree energ DENC = -6550.63711324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48245958
PAW double counting = 5402.07443620 -5376.38289184
entropy T*S EENTRO = -0.11155186
eigenvalues EBANDS = -800.63498648
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.28052667 eV
energy without entropy = -159.16897480 energy(sigma->0) = -159.24334271
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.3891 2 -93.5965 3 -58.0757 4 -58.1443 5 -59.7090
6 -58.3284 7 -58.2689 8 -57.8270 9 -59.7699 10 -41.8031
11 -41.8425 12 -41.9425 13 -41.9327 14 -41.9552 15 -41.8891
16 -41.9729 17 -42.0098 18 -42.0006 19 -42.2851 20 -42.2779
21 -41.9064 22 -41.9044 23 -41.9987 24 -41.2590 25 -41.4393
26 -41.3547 27 -42.0650 28 -42.1526 29 -42.1634 30 -80.3215
31 -80.6959
E-fermi : -3.5392 XC(G=0): -0.5998 alpha+bet : -0.2627
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3095 2.00000
2 -25.0657 2.00000
3 -17.9090 2.00000
4 -17.4691 2.00000
5 -16.9174 2.00000
6 -16.8406 2.00000
7 -16.7663 2.00000
8 -16.6634 2.00000
9 -15.6570 2.00000
10 -12.7563 2.00000
11 -12.5131 2.00000
12 -11.1181 2.00000
13 -11.0571 2.00000
14 -10.9703 2.00000
15 -10.8911 2.00000
16 -10.7105 2.00000
17 -10.2223 2.00000
18 -10.0987 2.00000
19 -9.8955 2.00000
20 -9.8307 2.00000
21 -9.6347 2.00000
22 -9.5823 2.00000
23 -9.4771 2.00000
24 -9.3995 2.00000
25 -9.3443 2.00000
26 -9.2099 2.00000
27 -8.1817 2.00000
28 -7.8617 2.00000
29 -7.7237 2.00000
30 -7.3780 2.00000
31 -7.0298 2.00000
32 -6.8391 2.00000
33 -6.4534 2.00000
34 -3.5516 1.10427
35 -3.5269 0.89573
36 -0.8357 -0.00000
37 -0.4390 -0.00000
38 -0.2508 -0.00000
39 -0.1567 -0.00000
40 -0.0209 -0.00000
41 0.0581 -0.00000
42 0.1000 -0.00000
43 0.1888 -0.00000
44 0.2705 -0.00000
45 0.3296 -0.00000
46 0.3856 -0.00000
47 0.4918 -0.00000
48 0.5166 -0.00000
49 0.6100 -0.00000
50 0.6657 -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
19.605 27.360 0.002 0.007 0.001 0.003 0.014 0.002
27.360 38.187 0.002 0.010 0.002 0.004 0.019 0.003
0.002 0.002 4.353 -0.001 0.000 8.121 -0.001 0.000
0.007 0.010 -0.001 4.357 -0.001 -0.001 8.128 -0.001
0.001 0.002 0.000 -0.001 4.352 0.000 -0.001 8.119
0.003 0.004 8.121 -0.001 0.000 15.159 -0.003 0.000
0.014 0.019 -0.001 8.128 -0.001 -0.003 15.172 -0.002
0.002 0.003 0.000 -0.001 8.119 0.000 -0.002 15.156
total augmentation occupancy for first ion, spin component: 1
8.869 -4.156 -0.277 1.264 -0.126 0.112 -0.545 0.052
-4.156 2.101 0.169 -0.939 0.073 -0.066 0.373 -0.029
-0.277 0.169 4.022 -0.126 -0.108 -1.073 0.079 0.018
1.264 -0.939 -0.126 4.927 -0.040 0.079 -1.559 0.032
-0.126 0.073 -0.108 -0.040 4.042 0.018 0.032 -1.066
0.112 -0.066 -1.073 0.079 0.018 0.302 -0.037 -0.003
-0.545 0.373 0.079 -1.559 0.032 -0.037 0.514 -0.016
0.052 -0.029 0.018 0.032 -1.066 -0.003 -0.016 0.294
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2.42506 2.42506 2.42506
Ewald 908.15096 1151.60867 2563.62146 230.75683 201.98847 -486.26068
Hartree 1551.09174 1999.94824 2999.62018 279.57767 136.75816 -361.99038
E(xc) -251.98546 -252.51206 -251.29810 -0.26794 0.10979 -0.36839
Local -3119.61155 -3818.35514 -6185.16940 -521.94802 -331.61174 829.12270
n-local -60.38130 -62.85604 -55.41916 -2.32565 1.90807 -1.02486
augment 3.03965 3.06714 0.80611 0.81624 -0.58239 0.82286
Kinetic 964.74597 973.65180 923.18403 13.24080 -8.53517 19.36391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5249224 -3.0223256 -2.2298232 -0.1500822 0.0351903 -0.3348305
in kB -0.5643657 -0.6755443 -0.4984057 -0.0335461 0.0078657 -0.0748407
external PRESSURE = -0.5794386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.493E+02 0.236E+02 0.793E+02 -.499E+02 -.244E+02 -.812E+02 0.630E+00 0.712E+00 0.190E+01 -.415E-03 -.475E-03 0.832E-04
-.416E+02 -.168E+03 -.435E+02 0.404E+02 0.167E+03 0.446E+02 0.123E+01 0.554E+00 -.110E+01 -.160E-03 -.733E-03 0.158E-03
-.223E+02 0.142E+03 0.578E+02 0.209E+02 -.140E+03 -.565E+02 0.134E+01 -.198E+01 -.131E+01 -.150E-03 -.432E-03 -.710E-04
0.145E+03 0.139E+02 0.808E+02 -.142E+03 -.140E+02 -.792E+02 -.273E+01 0.923E-01 -.155E+01 -.361E-03 -.148E-03 -.853E-04
0.140E+03 -.687E+02 -.174E+03 -.144E+03 0.719E+02 0.178E+03 0.340E+01 -.325E+01 -.417E+01 -.300E-03 -.171E-03 0.185E-03
0.366E+02 -.115E+03 0.492E+02 -.351E+02 0.112E+03 -.475E+02 -.155E+01 0.356E+01 -.174E+01 -.108E-02 -.414E-03 -.265E-03
-.883E+02 -.327E+02 -.121E+03 0.882E+02 0.329E+02 0.119E+03 0.152E+00 -.166E+00 0.178E+01 0.160E-03 -.599E-03 0.109E-02
-.381E+01 0.650E+01 0.930E+00 0.374E+01 -.719E+01 -.134E+01 0.244E+00 0.880E+00 -.173E+00 0.252E-04 -.195E-03 -.231E-04
-.959E+02 -.116E+02 0.196E+03 0.966E+02 0.115E+02 -.203E+03 -.645E+00 0.823E-02 0.666E+01 0.345E-03 -.477E-03 -.886E-03
-.577E+02 0.382E+02 -.166E+02 0.627E+02 -.382E+02 0.190E+02 -.493E+01 0.474E-01 -.231E+01 -.419E-05 -.138E-03 0.177E-05
0.207E+02 0.792E+02 -.183E+01 -.231E+02 -.840E+02 0.296E+01 0.235E+01 0.474E+01 -.112E+01 -.384E-04 -.811E-04 0.969E-06
-.841E+01 0.266E+02 0.717E+02 0.915E+01 -.264E+02 -.770E+02 -.731E+00 -.188E+00 0.531E+01 -.275E-04 -.934E-04 -.614E-04
0.658E+02 -.438E+02 -.996E+00 -.690E+02 0.479E+02 0.261E+01 0.317E+01 -.403E+01 -.161E+01 -.119E-03 0.235E-04 0.298E-05
0.232E+02 -.263E+01 0.736E+02 -.227E+02 0.310E+01 -.790E+02 -.489E+00 -.464E+00 0.532E+01 -.743E-04 -.258E-04 -.911E-04
0.580E+02 0.556E+02 0.446E+01 -.606E+02 -.603E+02 -.351E+01 0.263E+01 0.460E+01 -.954E+00 -.853E-04 -.826E-04 0.169E-05
0.203E+02 0.225E+02 -.807E+02 -.204E+02 -.250E+02 0.858E+02 0.792E-01 0.245E+01 -.511E+01 -.580E-04 -.490E-04 0.825E-04
0.126E+01 -.683E+02 -.373E+02 0.870E+00 0.733E+02 0.379E+02 -.213E+01 -.504E+01 -.596E+00 -.899E-04 0.173E-04 0.836E-04
0.839E+02 -.136E+02 -.876E+01 -.891E+02 0.141E+02 0.705E+01 0.524E+01 -.493E+00 0.170E+01 -.114E-03 -.155E-04 0.254E-04
0.149E+02 -.370E+02 0.704E+02 -.152E+02 0.382E+02 -.756E+02 0.283E+00 -.117E+01 0.514E+01 -.194E-03 -.423E-04 -.190E-03
0.393E+02 -.711E+02 -.161E+02 -.422E+02 0.748E+02 0.184E+02 0.289E+01 -.375E+01 -.233E+01 -.286E-03 0.275E-04 0.265E-04
-.135E+02 0.542E+02 -.369E+02 0.122E+02 -.594E+02 0.375E+02 0.131E+01 0.520E+01 -.629E+00 0.129E-05 -.168E-03 0.146E-03
-.724E+02 -.118E+02 -.362E+02 0.777E+02 0.124E+02 0.375E+02 -.528E+01 -.641E+00 -.127E+01 0.131E-03 -.989E-04 0.205E-03
0.115E+02 -.413E+02 -.610E+02 -.145E+02 0.442E+02 0.646E+02 0.293E+01 -.287E+01 -.356E+01 -.370E-04 -.499E-04 0.247E-03
0.117E+02 -.141E+02 0.462E+02 -.133E+02 0.157E+02 -.515E+02 0.154E+01 -.163E+01 0.528E+01 0.238E-03 -.245E-03 0.744E-03
0.315E+02 -.232E+01 -.381E+02 -.360E+02 0.259E+01 0.431E+02 0.403E+01 -.303E+00 -.447E+01 0.571E-03 -.580E-04 -.601E-03
-.480E+02 0.934E+01 -.974E+01 0.539E+02 -.105E+02 0.109E+02 -.567E+01 0.106E+01 -.110E+01 -.796E-03 0.134E-03 -.153E-03
-.746E+02 0.177E+02 0.415E+02 0.800E+02 -.194E+02 -.432E+02 -.522E+01 0.170E+01 0.169E+01 0.111E-03 -.863E-04 -.133E-03
0.199E+02 0.373E+02 0.590E+02 -.239E+02 -.410E+02 -.614E+02 0.381E+01 0.353E+01 0.228E+01 0.738E-05 -.120E-03 -.158E-03
-.885E+01 -.636E+02 0.510E+02 0.796E+01 0.690E+02 -.532E+02 0.858E+00 -.521E+01 0.207E+01 0.680E-04 -.351E-04 -.241E-03
0.170E+02 0.171E+03 -.135E+03 0.143E+01 -.200E+03 0.142E+03 -.185E+02 0.282E+02 -.762E+01 -.374E-03 -.603E-03 0.189E-03
-.226E+03 0.237E+02 -.398E+02 0.245E+03 -.408E+02 0.616E+02 -.196E+02 0.172E+02 -.217E+02 0.960E-03 -.169E-02 -.689E-03
-----------------------------------------------------------------------------------------------
0.293E+02 -.433E+02 0.253E+02 -.142E-12 -.284E-13 -.149E-12 -.293E+02 0.433E+02 -.253E+02 -.214E-02 -.712E-02 -.376E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97214 8.36285 7.98203 0.012470 -0.045019 0.004146
6.59107 10.25614 8.25343 0.000568 -0.049175 -0.021617
5.02429 6.94158 7.37557 -0.004346 0.029109 0.018529
2.28950 8.35614 7.13863 -0.005424 0.016889 -0.000250
3.02553 8.91890 10.48975 -0.000098 -0.004903 -0.003858
4.80247 10.04686 7.68377 -0.016573 0.044700 -0.023873
6.92266 9.69577 10.01396 0.038902 0.028332 0.024681
18.48938 9.38140 8.89770 0.167658 0.184638 -0.583914
7.70807 9.41968 5.88779 0.080446 -0.028778 0.069558
6.01775 6.93919 7.84576 0.019645 0.001095 0.008595
4.53672 5.98262 7.60256 -0.017655 -0.024071 0.010618
5.16804 6.99387 6.28652 0.004780 0.000584 -0.040428
1.64818 9.18425 7.47589 -0.000708 0.006246 0.006079
2.40271 8.45303 6.04778 0.001183 0.005368 -0.005271
1.75827 7.41252 7.33724 -0.001061 -0.012052 0.005862
3.01087 8.44426 11.48138 0.000406 -0.002476 0.011526
3.45634 9.93071 10.59728 0.002978 0.007672 0.002558
1.98358 9.01812 10.13776 -0.008267 -0.002727 -0.002711
4.74897 10.28069 6.60579 0.004199 0.002723 0.003839
4.19588 10.82360 8.18284 -0.001957 0.000237 -0.000925
6.65723 8.63319 10.13387 -0.012900 -0.040237 -0.003691
7.98408 9.82879 10.26438 -0.000833 -0.000908 -0.001873
6.32333 10.28132 10.72450 -0.016945 0.021047 0.015262
18.19840 9.69037 7.89747 -0.030680 -0.040444 -0.045483
17.77669 9.43530 9.69181 -0.427838 -0.029656 0.524056
19.52971 9.18714 9.10269 0.288551 -0.116960 0.105926
8.70417 9.09454 5.56817 0.123672 -0.049363 0.001948
6.96469 8.74185 5.45474 -0.173008 -0.162685 -0.096957
7.53277 10.42949 5.49903 -0.039371 0.231209 -0.075581
3.80464 8.10568 9.62157 0.002735 0.001758 -0.007722
7.65456 9.38447 7.30930 0.009470 0.027850 0.100970
-----------------------------------------------------------------------------------
total drift: 0.007113 0.014327 -0.019078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -159.2805266650 eV
energy without entropy= -159.1689748043 energy(sigma->0) = -159.24334271
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.2 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.685 0.968 0.250 1.904
2 0.724 0.896 0.190 1.811
3 0.671 1.506 0.017 2.194
4 0.672 1.500 0.017 2.189
5 0.666 1.450 0.041 2.157
6 0.676 1.466 0.014 2.155
7 0.673 1.495 0.017 2.186
8 0.691 1.412 0.016 2.119
9 0.668 1.460 0.041 2.169
10 0.161 0.002 0.000 0.164
11 0.161 0.002 0.000 0.164
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.161 0.002 0.000 0.164
15 0.161 0.002 0.000 0.164
16 0.167 0.002 0.000 0.169
17 0.167 0.002 0.000 0.169
18 0.166 0.002 0.000 0.169
19 0.159 0.002 0.000 0.162
20 0.159 0.002 0.000 0.161
21 0.160 0.002 0.000 0.162
22 0.161 0.002 0.000 0.164
23 0.162 0.002 0.000 0.164
24 0.163 0.002 0.000 0.166
25 0.167 0.003 0.000 0.170
26 0.165 0.002 0.000 0.168
27 0.167 0.002 0.000 0.170
28 0.168 0.002 0.000 0.170
29 0.168 0.002 0.000 0.170
30 1.240 2.930 0.012 4.182
31 1.245 2.913 0.012 4.171
--------------------------------------------------
tot 11.88 18.04 0.63 30.55
total amount of memory used by VASP MPI-rank0 506617. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2501. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 229.488
User time (sec): 207.993
System time (sec): 21.495
Elapsed time (sec): 229.863
Maximum memory used (kb): 1440920.
Average memory used (kb): N/A
Minor page faults: 356298
Major page faults: 0
Voluntary context switches: 5758