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 08:41:08
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 0.151 0.518 0.500- 30 1.67 3 1.87 4 1.88 6 1.90
2 0.244 0.637 0.517- 31 1.67 7 1.88 6 1.89
3 0.188 0.430 0.461- 10 1.10 11 1.10 12 1.10 1 1.87
4 0.091 0.518 0.446- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.117 0.552 0.656- 16 1.10 18 1.10 17 1.10 30 1.42
6 0.180 0.624 0.482- 19 1.10 20 1.10 2 1.89 1 1.90
7 0.256 0.601 0.627- 23 1.10 22 1.10 21 1.10 2 1.88
8 0.601 0.611 0.550- 25 1.06 26 1.07 24 1.09
9 0.284 0.587 0.369- 28 1.09 29 1.09 27 1.09 31 1.42
10 0.224 0.429 0.492- 3 1.10
11 0.171 0.370 0.475- 3 1.10
12 0.194 0.434 0.394- 3 1.10
13 0.068 0.569 0.468- 4 1.10
14 0.095 0.524 0.378- 4 1.10
15 0.072 0.459 0.458- 4 1.10
16 0.116 0.522 0.718- 5 1.10
17 0.132 0.615 0.664- 5 1.10
18 0.079 0.559 0.634- 5 1.10
19 0.178 0.639 0.415- 6 1.10
20 0.158 0.672 0.513- 6 1.10
21 0.247 0.534 0.633- 7 1.10
22 0.294 0.609 0.643- 7 1.10
23 0.234 0.636 0.672- 7 1.10
24 0.591 0.632 0.488- 8 1.09
25 0.576 0.620 0.599- 8 1.06
26 0.638 0.603 0.564- 8 1.07
27 0.319 0.565 0.349- 9 1.09
28 0.257 0.548 0.341- 9 1.09
29 0.280 0.651 0.346- 9 1.09
30 0.144 0.501 0.602- 5 1.42 1 1.67
31 0.282 0.583 0.458- 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)
0.150690450 0.518328950 0.499549060
0.244057120 0.637305720 0.517376110
0.188490890 0.429866860 0.461433810
0.090683770 0.517942960 0.446453460
0.116578430 0.552032770 0.656257650
0.180208640 0.623683210 0.481854980
0.255885370 0.600832470 0.626823570
0.600582570 0.610926650 0.550468640
0.284296550 0.587419820 0.369160770
0.223729560 0.429422450 0.491641570
0.171012000 0.369779790 0.474503310
0.194171130 0.433974040 0.393595420
0.067677950 0.569470210 0.467769800
0.094805070 0.524492460 0.378340210
0.071748300 0.458837020 0.458371830
0.115811010 0.521917030 0.718000790
0.132139690 0.615062350 0.663575160
0.079434230 0.558781060 0.634059940
0.178239080 0.638743960 0.414572280
0.158388280 0.671878620 0.513268110
0.246745640 0.534246680 0.633456130
0.293736080 0.609431340 0.642806010
0.234284380 0.636407650 0.671728280
0.590920060 0.631584650 0.487997810
0.575624020 0.619539550 0.599247070
0.637807130 0.602649900 0.564000970
0.319295790 0.564993130 0.348832010
0.256980050 0.547994290 0.340849900
0.279735020 0.651186720 0.346356900
0.144373640 0.501377220 0.601836160
0.281963830 0.583286120 0.457749420
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)
0.15069045 0.51832895 0.49954906
0.24405712 0.63730572 0.51737611
0.18849089 0.42986686 0.46143381
0.09068377 0.51794296 0.44645346
0.11657843 0.55203277 0.65625765
0.18020864 0.62368321 0.48185498
0.25588537 0.60083247 0.62682357
0.60058257 0.61092665 0.55046864
0.28429655 0.58741982 0.36916077
0.22372956 0.42942245 0.49164157
0.17101200 0.36977979 0.47450331
0.19417113 0.43397404 0.39359542
0.06767795 0.56947021 0.46776980
0.09480507 0.52449246 0.37834021
0.07174830 0.45883702 0.45837183
0.11581101 0.52191703 0.71800079
0.13213969 0.61506235 0.66357516
0.07943423 0.55878106 0.63405994
0.17823908 0.63874396 0.41457228
0.15838828 0.67187862 0.51326811
0.24674564 0.53424668 0.63345613
0.29373608 0.60943134 0.64280601
0.23428438 0.63640765 0.67172828
0.59092006 0.63158465 0.48799781
0.57562402 0.61953955 0.59924707
0.63780713 0.60264990 0.56400097
0.31929579 0.56499313 0.34883201
0.25698005 0.54799429 0.34084990
0.27973502 0.65118672 0.34635690
0.14437364 0.50137722 0.60183616
0.28196383 0.58328612 0.45774942
position of ions in cartesian coordinates (Angst):
4.21933260 8.29326320 7.99278496
6.83359936 10.19689152 8.27801776
5.27774492 6.87786976 7.38294096
2.53914556 8.28708736 7.14325536
3.26419604 8.83252432 10.50012240
5.04584192 9.97893136 7.70967968
7.16479036 9.61331952 10.02917712
16.81631196 9.77482640 8.80749824
7.96030340 9.39871712 5.90657232
6.26442768 6.87075920 7.86626512
4.78833600 5.91647664 7.59205296
5.43679164 6.94358464 6.29752672
1.89498260 9.11152336 7.48431680
2.65454196 8.39187936 6.05344336
2.00895240 7.34139232 7.33394928
3.24270828 8.35067248 11.48801264
3.69991132 9.84099760 10.61720256
2.22415844 8.94049696 10.14495904
4.99069424 10.21990336 6.63315648
4.43487184 10.75005792 8.21228976
6.90887792 8.54794688 10.13529808
8.22461024 9.75090144 10.28489616
6.55996264 10.18252240 10.74765248
16.54576168 10.10535440 7.80796496
16.11747256 9.91263280 9.58795312
17.85859964 9.64239840 9.02401552
8.94028212 9.03989008 5.58131216
7.19544140 8.76790864 5.45359840
7.83258056 10.41898752 5.54171040
4.04246192 8.02203552 9.62937856
7.89498724 9.33257792 7.32399072
--------------------------------------------------------------------------------------------------------
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 506621. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2505. 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 1345
Maximum index for augmentation-charges 2024 (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) : 0.4481300E+03 (-0.1472078E+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 = 4666.50915307
-Hartree energ DENC = -6291.41098863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.63598774
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = -0.01335712
eigenvalues EBANDS = -480.56280010
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.12998555 eV
energy without entropy = 448.14334267 energy(sigma->0) = 448.13443792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 166
total energy-change (2. order) :-0.3764387E+03 (-0.3591329E+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 = 4666.50915307
-Hartree energ DENC = -6291.41098863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.63598774
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01766981
eigenvalues EBANDS = -857.03253992
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.69127265 eV
energy without entropy = 71.67360284 energy(sigma->0) = 71.68538271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2147943E+03 (-0.2106537E+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 = 4666.50915307
-Hartree energ DENC = -6291.41098863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.63598774
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1071.82079723
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.10305866 eV
energy without entropy = -143.11465447 energy(sigma->0) = -143.10692393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3776238E+02 (-0.3758882E+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 = 4666.50915307
-Hartree energ DENC = -6291.41098863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.63598774
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1109.58317342
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.86543485 eV
energy without entropy = -180.87703066 energy(sigma->0) = -180.86930012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1174740E+01 (-0.1172680E+01)
number of electron 67.9999964 magnetization
augmentation part 2.5194057 magnetization
Broyden mixing:
rms(total) = 0.24813E+01 rms(broyden)= 0.24798E+01
rms(prec ) = 0.26317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6291.41098863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.63598774
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1110.75791317
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.04017459 eV
energy without entropy = -182.05177040 energy(sigma->0) = -182.04403986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) : 0.1664909E+02 (-0.1112700E+02)
number of electron 67.9999963 magnetization
augmentation part 1.9756679 magnetization
Broyden mixing:
rms(total) = 0.14443E+01 rms(broyden)= 0.14428E+01
rms(prec ) = 0.15405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6428.79376313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.45399824
PAW double counting = 2948.43049269 -2922.48748062
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -964.06124820
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.39108753 eV
energy without entropy = -165.40268334 energy(sigma->0) = -165.39495280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3460360E+01 (-0.3641827E+01)
number of electron 67.9999966 magnetization
augmentation part 2.0212580 magnetization
Broyden mixing:
rms(total) = 0.93704E+00 rms(broyden)= 0.93560E+00
rms(prec ) = 0.10173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
1.4176 0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6486.24514596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.97765977
PAW double counting = 3872.98581767 -3847.30919921
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -905.40677332
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.93072756 eV
energy without entropy = -161.94232337 energy(sigma->0) = -161.93459283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1330725E+01 (-0.2210820E+01)
number of electron 67.9999963 magnetization
augmentation part 1.9150054 magnetization
Broyden mixing:
rms(total) = 0.76579E+00 rms(broyden)= 0.76400E+00
rms(prec ) = 0.86553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
1.9960 1.2765 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6519.49925804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.66511538
PAW double counting = 4677.28526948 -4651.69013061
entropy T*S EENTRO = 0.01159762
eigenvalues EBANDS = -873.42791366
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.60000216 eV
energy without entropy = -160.61159978 energy(sigma->0) = -160.60386803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1806175E+00 (-0.3473265E+01)
number of electron 67.9999966 magnetization
augmentation part 2.0135058 magnetization
Broyden mixing:
rms(total) = 0.58830E+00 rms(broyden)= 0.58622E+00
rms(prec ) = 0.68425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
2.3036 1.2238 0.8812 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6559.18988521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.42891802
PAW double counting = 5322.14455439 -5296.57874972
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -835.65237058
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.78061961 eV
energy without entropy = -160.79221542 energy(sigma->0) = -160.78448488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1253697E+01 (-0.6314976E-01)
number of electron 67.9999966 magnetization
augmentation part 1.9976493 magnetization
Broyden mixing:
rms(total) = 0.49888E+00 rms(broyden)= 0.49878E+00
rms(prec ) = 0.59774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
2.2650 1.2832 0.6417 0.6417 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6569.11593349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.15166154
PAW double counting = 5486.24094098 -5460.65732870
entropy T*S EENTRO = 0.05030872
eigenvalues EBANDS = -825.25188942
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.52692269 eV
energy without entropy = -159.57723141 energy(sigma->0) = -159.54369227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3240048E+00 (-0.8599739E-02)
number of electron 67.9999965 magnetization
augmentation part 1.9524606 magnetization
Broyden mixing:
rms(total) = 0.90172E-01 rms(broyden)= 0.85267E-01
rms(prec ) = 0.10000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.1785 1.4754 0.7882 0.6831 0.6831 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6567.50476981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.16589334
PAW double counting = 5481.67522673 -5456.06429983
entropy T*S EENTRO = -0.11283770
eigenvalues EBANDS = -826.41744829
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.20291788 eV
energy without entropy = -159.09008018 energy(sigma->0) = -159.16530531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4687051E-01 (-0.2612626E-02)
number of electron 67.9999966 magnetization
augmentation part 1.9768251 magnetization
Broyden mixing:
rms(total) = 0.24532E+00 rms(broyden)= 0.24505E+00
rms(prec ) = 0.29531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
2.2600 2.2600 1.1081 1.0653 0.7859 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6571.71131508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.20149056
PAW double counting = 5464.05014970 -5438.40809102
entropy T*S EENTRO = -0.06930268
eigenvalues EBANDS = -822.36803754
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24978839 eV
energy without entropy = -159.18048570 energy(sigma->0) = -159.22668749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2254335E+00 (-0.4440117E+00)
number of electron 67.9999963 magnetization
augmentation part 1.9130418 magnetization
Broyden mixing:
rms(total) = 0.58368E+00 rms(broyden)= 0.58193E+00
rms(prec ) = 0.69559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.4936 2.4936 1.2314 0.9143 0.7447 0.7447 0.3576 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6575.64743047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.36385509
PAW double counting = 5438.21747050 -5412.54005398
entropy T*S EENTRO = 0.03370502
eigenvalues EBANDS = -818.95808576
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.47522192 eV
energy without entropy = -159.50892694 energy(sigma->0) = -159.48645692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1774594E+00 (-0.1020230E-02)
number of electron 67.9999964 magnetization
augmentation part 1.9195974 magnetization
Broyden mixing:
rms(total) = 0.45707E+00 rms(broyden)= 0.45706E+00
rms(prec ) = 0.54673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.5817 2.5817 1.1205 1.1205 0.9456 0.9456 0.8156 0.3849 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6581.03194570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.49802313
PAW double counting = 5440.86857806 -5415.18907227
entropy T*S EENTRO = -0.03276601
eigenvalues EBANDS = -813.46589743
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.29776254 eV
energy without entropy = -159.26499653 energy(sigma->0) = -159.28684054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.6525840E-01 (-0.2877370E+00)
number of electron 67.9999966 magnetization
augmentation part 1.9750637 magnetization
Broyden mixing:
rms(total) = 0.29154E+00 rms(broyden)= 0.28843E+00
rms(prec ) = 0.34606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
2.9624 2.5002 1.7665 1.2751 0.8404 0.8404 0.9469 0.6929 0.3875 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6587.82222304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.57116808
PAW double counting = 5426.68992370 -5401.01776037
entropy T*S EENTRO = -0.05503071
eigenvalues EBANDS = -806.65389948
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.23250414 eV
energy without entropy = -159.17747343 energy(sigma->0) = -159.21416057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1147327E-03 (-0.5546937E-03)
number of electron 67.9999966 magnetization
augmentation part 1.9695932 magnetization
Broyden mixing:
rms(total) = 0.20427E+00 rms(broyden)= 0.20424E+00
rms(prec ) = 0.24500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
3.4084 2.5341 1.5671 0.8919 0.8919 1.2111 1.0092 0.7279 0.7279 0.3868
0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6589.72383728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.58446864
PAW double counting = 5419.07246371 -5393.39712277
entropy T*S EENTRO = -0.08086098
eigenvalues EBANDS = -804.74281841
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.23238941 eV
energy without entropy = -159.15152843 energy(sigma->0) = -159.20543575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1723518E-01 (-0.2178778E-03)
number of electron 67.9999965 magnetization
augmentation part 1.9606719 magnetization
Broyden mixing:
rms(total) = 0.75033E-01 rms(broyden)= 0.74712E-01
rms(prec ) = 0.89644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
4.1111 2.4236 1.3740 1.3740 1.2889 0.8833 0.8833 0.9513 0.9513 0.7745
0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6591.07601163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59618472
PAW double counting = 5411.48870587 -5385.80683217
entropy T*S EENTRO = -0.10515902
eigenvalues EBANDS = -803.36735968
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.21515423 eV
energy without entropy = -159.10999521 energy(sigma->0) = -159.18010123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7273792E-02 (-0.1266827E-03)
number of electron 67.9999965 magnetization
augmentation part 1.9543120 magnetization
Broyden mixing:
rms(total) = 0.90897E-02 rms(broyden)= 0.73042E-02
rms(prec ) = 0.93328E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
4.6244 2.4842 1.9520 1.4430 1.2549 1.2549 0.9115 0.9115 0.8192 0.8192
0.7837 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6592.23534713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.60900588
PAW double counting = 5414.60049948 -5388.91788952
entropy T*S EENTRO = -0.11121448
eigenvalues EBANDS = -802.22279994
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.22242803 eV
energy without entropy = -159.11121355 energy(sigma->0) = -159.18535653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.9944456E-02 (-0.9602281E-04)
number of electron 67.9999965 magnetization
augmentation part 1.9528787 magnetization
Broyden mixing:
rms(total) = 0.10389E-01 rms(broyden)= 0.10199E-01
rms(prec ) = 0.12353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
5.8176 2.8323 2.3761 0.9128 0.9128 1.2344 1.2344 1.1992 1.1992 0.8855
0.7915 0.7915 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6593.34044026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.61045344
PAW double counting = 5417.36851454 -5391.68617807
entropy T*S EENTRO = -0.11193487
eigenvalues EBANDS = -801.12810495
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.23237248 eV
energy without entropy = -159.12043761 energy(sigma->0) = -159.19506086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4878157E-02 (-0.4018246E-04)
number of electron 67.9999965 magnetization
augmentation part 1.9529098 magnetization
Broyden mixing:
rms(total) = 0.88511E-02 rms(broyden)= 0.88453E-02
rms(prec ) = 0.10544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
6.4242 3.0228 2.2417 1.8404 1.3150 1.3150 0.9143 0.9143 1.1125 1.1125
0.8358 0.8358 0.7865 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6593.97318710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.61055014
PAW double counting = 5417.91798855 -5392.23581862
entropy T*S EENTRO = -0.11187270
eigenvalues EBANDS = -800.50022860
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.23725064 eV
energy without entropy = -159.12537794 energy(sigma->0) = -159.19995974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3557263E-02 (-0.3020581E-04)
number of electron 67.9999965 magnetization
augmentation part 1.9537724 magnetization
Broyden mixing:
rms(total) = 0.32562E-02 rms(broyden)= 0.32008E-02
rms(prec ) = 0.39831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6734
7.2352 3.7133 2.4010 1.7908 1.7908 1.2599 1.2599 1.2930 0.9131 0.9131
1.0096 0.8179 0.8179 0.7854 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6594.02732725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.60201217
PAW double counting = 5417.36495475 -5391.68246461
entropy T*S EENTRO = -0.11132095
eigenvalues EBANDS = -800.44197970
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24080790 eV
energy without entropy = -159.12948696 energy(sigma->0) = -159.20370092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2104228E-02 (-0.1622714E-04)
number of electron 67.9999965 magnetization
augmentation part 1.9534678 magnetization
Broyden mixing:
rms(total) = 0.70431E-03 rms(broyden)= 0.69813E-03
rms(prec ) = 0.90308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7579
7.8322 4.4313 2.4605 2.4605 1.5626 1.4202 1.4202 0.9138 0.9138 1.1415
1.1415 0.3869 0.3869 0.9641 0.8324 0.8324 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6594.03972851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59808274
PAW double counting = 5417.82954411 -5392.14704091
entropy T*S EENTRO = -0.11150684
eigenvalues EBANDS = -800.42758039
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24291213 eV
energy without entropy = -159.13140529 energy(sigma->0) = -159.20574318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9237695E-03 (-0.8500116E-05)
number of electron 67.9999965 magnetization
augmentation part 1.9533846 magnetization
Broyden mixing:
rms(total) = 0.94662E-03 rms(broyden)= 0.94522E-03
rms(prec ) = 0.11022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
8.2041 4.7982 2.5236 2.5236 1.6501 1.6501 0.9138 0.9138 0.3869 0.3869
1.2731 1.2731 1.1669 1.1669 0.8234 0.8234 0.7816 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6594.03647495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59585736
PAW double counting = 5417.27658602 -5391.59392237
entropy T*S EENTRO = -0.11152784
eigenvalues EBANDS = -800.42967180
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24383590 eV
energy without entropy = -159.13230806 energy(sigma->0) = -159.20665995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3131879E-03 (-0.1428743E-05)
number of electron 67.9999965 magnetization
augmentation part 1.9539302 magnetization
Broyden mixing:
rms(total) = 0.63587E-02 rms(broyden)= 0.63459E-02
rms(prec ) = 0.76252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
8.4634 5.4118 2.6948 2.6948 2.3031 1.4115 1.4115 0.9140 0.9140 0.3869
0.3869 1.3624 1.1969 1.1969 1.0934 0.8287 0.8287 0.7887 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6594.03771614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59499533
PAW double counting = 5417.15435541 -5391.47164036
entropy T*S EENTRO = -0.11114863
eigenvalues EBANDS = -800.42831239
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24414909 eV
energy without entropy = -159.13300046 energy(sigma->0) = -159.20709954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1248634E-03 (-0.8469769E-06)
number of electron 67.9999965 magnetization
augmentation part 1.9537006 magnetization
Broyden mixing:
rms(total) = 0.32291E-02 rms(broyden)= 0.32274E-02
rms(prec ) = 0.38595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
8.6904 5.5378 3.0306 2.4915 2.1876 1.4476 1.4476 0.9139 0.9139 0.3869
0.3869 1.2972 1.2972 1.2229 1.2229 0.8256 0.8256 0.7848 1.0075 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6594.00894488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59438955
PAW double counting = 5417.08240957 -5391.39965548
entropy T*S EENTRO = -0.11132606
eigenvalues EBANDS = -800.45646434
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24427395 eV
energy without entropy = -159.13294789 energy(sigma->0) = -159.20716527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7135692E-04 (-0.4884901E-06)
number of electron 67.9999965 magnetization
augmentation part 1.9534048 magnetization
Broyden mixing:
rms(total) = 0.87972E-03 rms(broyden)= 0.84082E-03
rms(prec ) = 0.10135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8483
8.6891 5.8052 3.2378 2.3539 2.1945 2.1945 0.9138 0.9138 1.2813 1.2813
1.2625 1.2625 0.3869 0.3869 1.2362 1.0275 1.0275 0.8268 0.8268 0.7840
0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6593.99418514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59428845
PAW double counting = 5417.09098770 -5391.40820995
entropy T*S EENTRO = -0.11153505
eigenvalues EBANDS = -800.47100900
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24434531 eV
energy without entropy = -159.13281026 energy(sigma->0) = -159.20716696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3969575E-04 (-0.1403871E-06)
number of electron 67.9999965 magnetization
augmentation part 1.9534110 magnetization
Broyden mixing:
rms(total) = 0.73326E-03 rms(broyden)= 0.73190E-03
rms(prec ) = 0.87704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8654
8.8176 6.0055 3.7030 2.4182 2.2518 2.2518 0.9138 0.9138 1.2529 1.2529
0.3869 0.3869 1.3774 1.3774 1.2277 1.2277 0.8271 0.8271 1.0525 0.7838
0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6593.99959435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59444548
PAW double counting = 5417.11243494 -5391.42968365
entropy T*S EENTRO = -0.11152865
eigenvalues EBANDS = -800.46577645
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24438500 eV
energy without entropy = -159.13285636 energy(sigma->0) = -159.20720879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2827235E-04 (-0.1302117E-06)
number of electron 67.9999965 magnetization
augmentation part 1.9534361 magnetization
Broyden mixing:
rms(total) = 0.34310E-03 rms(broyden)= 0.34280E-03
rms(prec ) = 0.40991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
8.8652 6.3458 4.0625 2.5501 2.5501 2.0768 2.0768 1.2681 1.2681 0.9138
0.9138 0.3869 0.3869 1.2518 1.2518 1.1940 0.8271 0.8271 1.0268 1.0268
1.0172 0.7839 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6594.00107882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59442185
PAW double counting = 5417.08886768 -5391.40614190
entropy T*S EENTRO = -0.11150911
eigenvalues EBANDS = -800.46429065
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24441328 eV
energy without entropy = -159.13290416 energy(sigma->0) = -159.20724357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.9470199E-05 (-0.3015065E-07)
number of electron 67.9999965 magnetization
augmentation part 1.9534361 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4666.50915307
-Hartree energ DENC = -6593.99981841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.59436401
PAW double counting = 5417.07661430 -5391.39388879
entropy T*S EENTRO = -0.11150691
eigenvalues EBANDS = -800.46550463
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24442275 eV
energy without entropy = -159.13291584 energy(sigma->0) = -159.20725378
--------------------------------------------------------------------------------------------------------
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 -93.3836 2 -93.5957 3 -58.0595 4 -58.1443 5 -59.7066
6 -58.3249 7 -58.2568 8 -57.7824 9 -59.7329 10 -41.7899
11 -41.8348 12 -41.9313 13 -41.9348 14 -41.9546 15 -41.8906
16 -41.9716 17 -42.0092 18 -41.9996 19 -42.2837 20 -42.2760
21 -41.9090 22 -41.8895 23 -41.9931 24 -41.2084 25 -41.5194
26 -41.3630 27 -42.0581 28 -42.1769 29 -42.1794 30 -80.3154
31 -80.6864
E-fermi : -3.5670 XC(G=0): -0.6005 alpha+bet : -0.2627
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3146 2.00000
2 -25.0634 2.00000
3 -17.9097 2.00000
4 -17.4683 2.00000
5 -16.9152 2.00000
6 -16.8433 2.00000
7 -16.7664 2.00000
8 -16.6575 2.00000
9 -15.6908 2.00000
10 -12.7623 2.00000
11 -12.5113 2.00000
12 -11.1249 2.00000
13 -11.0530 2.00000
14 -10.9679 2.00000
15 -10.8888 2.00000
16 -10.7112 2.00000
17 -10.2163 2.00000
18 -10.0942 2.00000
19 -9.8919 2.00000
20 -9.8258 2.00000
21 -9.6308 2.00000
22 -9.5756 2.00000
23 -9.4675 2.00000
24 -9.3923 2.00000
25 -9.3662 2.00000
26 -9.1406 2.00000
27 -8.1794 2.00000
28 -7.8559 2.00000
29 -7.7138 2.00000
30 -7.3768 2.00000
31 -7.0194 2.00000
32 -6.8204 2.00000
33 -6.4490 2.00000
34 -3.5796 1.10607
35 -3.5544 0.89393
36 -0.8326 -0.00000
37 -0.4314 -0.00000
38 -0.2486 -0.00000
39 -0.1508 -0.00000
40 -0.0152 -0.00000
41 0.0746 -0.00000
42 0.1107 -0.00000
43 0.1939 -0.00000
44 0.2661 -0.00000
45 0.3544 -0.00000
46 0.3814 -0.00000
47 0.4818 -0.00000
48 0.5040 -0.00000
49 0.6346 -0.00000
50 0.6578 -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 27.359 0.002 0.007 0.001 0.003 0.014 0.002
27.359 38.186 0.003 0.010 0.002 0.005 0.019 0.003
0.002 0.003 4.353 -0.001 0.000 8.121 -0.002 0.000
0.007 0.010 -0.001 4.357 -0.001 -0.002 8.128 -0.001
0.001 0.002 0.000 -0.001 4.352 0.000 -0.001 8.119
0.003 0.005 8.121 -0.002 0.000 15.159 -0.003 0.000
0.014 0.019 -0.002 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
8.876 -4.160 -0.282 1.259 -0.129 0.116 -0.543 0.053
-4.160 2.103 0.174 -0.936 0.077 -0.068 0.372 -0.031
-0.282 0.174 4.036 -0.139 -0.102 -1.078 0.085 0.016
1.259 -0.936 -0.139 4.927 -0.051 0.085 -1.559 0.037
-0.129 0.077 -0.102 -0.051 4.047 0.016 0.037 -1.068
0.116 -0.068 -1.078 0.085 0.016 0.303 -0.040 -0.002
-0.543 0.372 0.085 -1.559 0.037 -0.040 0.514 -0.018
0.053 -0.031 0.016 0.037 -1.068 -0.002 -0.018 0.295
------------------------ 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 898.26572 1177.56437 2590.67726 252.14858 189.16217 -478.92364
Hartree 1541.01619 2026.62419 3026.44523 298.73707 126.54769 -352.77535
E(xc) -252.11159 -252.63303 -251.41645 -0.26522 0.11445 -0.37370
Local -3099.58250 -3870.85248 -6238.89148 -562.28492 -308.60417 812.10851
n-local -60.60816 -62.98478 -55.67544 -2.25751 1.73295 -1.08554
augment 3.04353 3.06125 0.80271 0.80798 -0.54717 0.84823
Kinetic 965.67480 974.08009 924.03892 12.88643 -8.31992 19.77229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8769559 -2.7153325 -1.5941967 -0.2275823 0.0859867 -0.4291945
in kB -0.4195335 -0.6069258 -0.3563317 -0.0508687 0.0192196 -0.0959327
external PRESSURE = -0.4609303 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
-----------------------------------------------------------------------------------------------
0.504E+02 0.234E+02 0.795E+02 -.510E+02 -.241E+02 -.814E+02 0.574E+00 0.672E+00 0.190E+01 -.148E-02 -.170E-02 0.418E-04
-.393E+02 -.168E+03 -.450E+02 0.381E+02 0.167E+03 0.461E+02 0.124E+01 0.661E+00 -.115E+01 -.187E-03 -.217E-02 0.399E-03
-.216E+02 0.142E+03 0.586E+02 0.202E+02 -.140E+03 -.573E+02 0.135E+01 -.195E+01 -.131E+01 -.367E-03 -.164E-02 -.342E-03
0.146E+03 0.138E+02 0.813E+02 -.144E+03 -.139E+02 -.797E+02 -.274E+01 0.117E+00 -.156E+01 -.141E-02 -.565E-03 -.388E-03
0.142E+03 -.677E+02 -.174E+03 -.146E+03 0.710E+02 0.178E+03 0.338E+01 -.323E+01 -.417E+01 -.119E-02 -.411E-03 0.913E-03
0.384E+02 -.115E+03 0.481E+02 -.368E+02 0.112E+03 -.464E+02 -.163E+01 0.363E+01 -.177E+01 -.345E-02 -.118E-02 -.102E-02
-.863E+02 -.316E+02 -.121E+03 0.862E+02 0.318E+02 0.120E+03 0.162E+00 -.177E+00 0.183E+01 0.880E-03 -.196E-02 0.372E-02
-.179E+02 0.131E+02 0.150E+01 0.178E+02 -.145E+02 -.219E+01 0.447E+00 0.168E+01 -.304E+00 0.142E-03 -.126E-02 -.160E-03
-.950E+02 -.152E+02 0.196E+03 0.958E+02 0.153E+02 -.203E+03 -.685E+00 -.153E+00 0.665E+01 0.144E-02 -.140E-02 -.325E-02
-.573E+02 0.384E+02 -.171E+02 0.622E+02 -.384E+02 0.195E+02 -.490E+01 0.711E-01 -.237E+01 -.284E-05 -.487E-03 -.292E-04
0.210E+02 0.793E+02 -.725E+00 -.234E+02 -.841E+02 0.178E+01 0.237E+01 0.476E+01 -.104E+01 -.772E-04 -.261E-03 -.262E-04
-.905E+01 0.259E+02 0.718E+02 0.987E+01 -.257E+02 -.771E+02 -.812E+00 -.256E+00 0.531E+01 -.633E-04 -.333E-03 -.194E-03
0.664E+02 -.436E+02 -.111E+01 -.696E+02 0.477E+02 0.274E+01 0.318E+01 -.401E+01 -.163E+01 -.370E-03 -.244E-04 -.348E-04
0.234E+02 -.305E+01 0.737E+02 -.229E+02 0.356E+01 -.790E+02 -.500E+00 -.502E+00 0.531E+01 -.274E-03 -.106E-03 -.193E-03
0.583E+02 0.557E+02 0.500E+01 -.609E+02 -.604E+02 -.407E+01 0.262E+01 0.461E+01 -.916E+00 -.254E-03 -.161E-03 -.296E-04
0.211E+02 0.231E+02 -.804E+02 -.212E+02 -.256E+02 0.855E+02 0.114E+00 0.249E+01 -.509E+01 -.191E-03 -.879E-04 0.169E-03
0.144E+01 -.679E+02 -.379E+02 0.716E+00 0.729E+02 0.386E+02 -.215E+01 -.502E+01 -.644E+00 -.353E-03 -.553E-04 0.298E-03
0.842E+02 -.140E+02 -.856E+01 -.895E+02 0.145E+02 0.683E+01 0.523E+01 -.536E+00 0.172E+01 -.277E-03 -.582E-04 0.145E-03
0.154E+02 -.374E+02 0.702E+02 -.157E+02 0.386E+02 -.753E+02 0.290E+00 -.120E+01 0.513E+01 -.607E-03 -.815E-04 -.760E-03
0.400E+02 -.708E+02 -.165E+02 -.429E+02 0.746E+02 0.189E+02 0.291E+01 -.372E+01 -.235E+01 -.978E-03 0.206E-03 0.123E-03
-.135E+02 0.548E+02 -.362E+02 0.122E+02 -.601E+02 0.368E+02 0.126E+01 0.523E+01 -.567E+00 0.462E-04 -.671E-03 0.505E-03
-.717E+02 -.118E+02 -.366E+02 0.770E+02 0.125E+02 0.379E+02 -.527E+01 -.662E+00 -.129E+01 0.666E-03 -.287E-03 0.707E-03
0.123E+02 -.403E+02 -.617E+02 -.152E+02 0.431E+02 0.653E+02 0.296E+01 -.279E+01 -.361E+01 -.137E-03 -.793E-04 0.925E-03
0.699E+01 -.150E+02 0.462E+02 -.847E+01 0.166E+02 -.516E+02 0.142E+01 -.174E+01 0.526E+01 0.716E-03 -.850E-03 0.228E-02
0.278E+02 -.636E+01 -.386E+02 -.327E+02 0.719E+01 0.440E+02 0.413E+01 -.812E+00 -.458E+01 0.177E-02 -.428E-03 -.186E-02
-.522E+02 0.676E+01 -.104E+02 0.585E+02 -.769E+01 0.118E+02 -.579E+01 0.737E+00 -.117E+01 -.241E-02 0.216E-03 -.514E-03
-.736E+02 0.194E+02 0.421E+02 0.790E+02 -.214E+02 -.438E+02 -.517E+01 0.189E+01 0.174E+01 0.450E-03 -.246E-03 -.443E-03
0.221E+02 0.343E+02 0.606E+02 -.264E+02 -.379E+02 -.632E+02 0.399E+01 0.334E+01 0.243E+01 0.804E-04 -.355E-03 -.565E-03
-.110E+02 -.652E+02 0.496E+02 0.104E+02 0.709E+02 -.517E+02 0.623E+00 -.536E+01 0.198E+01 0.316E-03 -.790E-04 -.814E-03
0.203E+02 0.173E+03 -.134E+03 -.195E+01 -.202E+03 0.141E+03 -.183E+02 0.285E+02 -.743E+01 -.167E-02 -.182E-02 0.129E-02
-.221E+03 0.260E+02 -.392E+02 0.240E+03 -.439E+02 0.610E+02 -.192E+02 0.179E+02 -.216E+02 0.362E-02 -.534E-02 -.262E-02
-----------------------------------------------------------------------------------------------
0.288E+02 -.441E+02 0.253E+02 0.568E-13 0.284E-13 -.121E-12 -.288E+02 0.441E+02 -.253E+02 -.563E-02 -.237E-01 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.21933 8.29326 7.99278 0.005895 -0.099555 0.017463
6.83360 10.19689 8.27802 -0.005925 -0.125148 -0.039804
5.27774 6.87787 7.38294 -0.011074 0.050395 0.031080
2.53915 8.28709 7.14326 -0.000988 0.031717 -0.004708
3.26420 8.83252 10.50012 -0.005475 -0.008706 0.002250
5.04584 9.97893 7.70968 -0.023637 0.105499 -0.049810
7.16479 9.61332 10.02918 0.070895 0.056133 0.066312
16.81631 9.77483 8.80750 0.316252 0.269332 -0.994242
7.96030 9.39872 5.90657 0.131857 -0.057474 0.100620
6.26443 6.87076 7.86627 0.032297 0.002120 0.013374
4.78834 5.91648 7.59205 -0.027512 -0.038745 0.013788
5.43679 6.94358 6.29753 0.007845 0.000859 -0.065540
1.89498 9.11152 7.48432 -0.000801 0.006787 0.005472
2.65454 8.39188 6.05344 0.003298 0.006049 -0.007960
2.00895 7.34139 7.33395 0.003673 -0.016175 0.008812
3.24271 8.35067 11.48801 0.000482 -0.003582 0.015689
3.69991 9.84100 10.61720 0.004735 0.014096 0.003624
2.22416 8.94050 10.14496 -0.010939 -0.002309 -0.005006
4.99069 10.21990 6.63316 0.003555 0.002960 0.002333
4.43487 10.75006 8.21229 -0.004350 0.003062 -0.000851
6.90888 8.54795 10.13530 -0.022907 -0.068081 -0.017228
8.22461 9.75090 10.28490 -0.005287 0.001125 -0.002152
6.55996 10.18252 10.74765 -0.024481 0.034038 0.023998
16.54576 10.10535 7.80796 -0.059729 -0.097646 -0.092183
16.11747 9.91263 9.58795 -0.745504 0.017656 0.905604
17.85860 9.64240 9.02402 0.495239 -0.193817 0.185214
8.94028 9.03989 5.58131 0.203351 -0.087031 0.004197
7.19544 8.76791 5.45360 -0.308685 -0.257165 -0.175909
7.83258 10.41899 5.54171 -0.051490 0.396323 -0.117370
4.04246 8.02204 9.62938 0.008454 -0.002636 -0.008107
7.89499 9.33258 7.32399 0.020956 0.059916 0.181040
-----------------------------------------------------------------------------------
total drift: 0.001640 -0.013720 -0.009936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -159.2444227460 eV
energy without entropy= -159.1329158386 energy(sigma->0) = -159.20725378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.896 0.191 1.811
3 0.671 1.507 0.017 2.195
4 0.672 1.500 0.017 2.188
5 0.666 1.450 0.041 2.157
6 0.676 1.466 0.014 2.156
7 0.674 1.496 0.017 2.187
8 0.693 1.419 0.017 2.128
9 0.669 1.467 0.041 2.177
10 0.161 0.002 0.000 0.164
11 0.162 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 0.167 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 0.164 0.002 0.000 0.166
25 0.170 0.003 0.000 0.173
26 0.166 0.002 0.000 0.169
27 0.168 0.002 0.000 0.170
28 0.169 0.002 0.000 0.172
29 0.169 0.002 0.000 0.171
30 1.240 2.930 0.012 4.182
31 1.245 2.914 0.012 4.172
--------------------------------------------------
tot 11.89 18.06 0.63 30.58
total amount of memory used by VASP MPI-rank0 506621. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2505. 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): 224.967
User time (sec): 203.668
System time (sec): 21.299
Elapsed time (sec): 225.649
Maximum memory used (kb): 1429164.
Average memory used (kb): N/A
Minor page faults: 335546
Major page faults: 0
Voluntary context switches: 6168