vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.30 22:36:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.508 0.500 0.523- 24 1.87 25 1.92 3 2.00 2 2.38
2 0.589 0.589 0.420- 5 1.44 4 1.45 1 2.38
3 0.553 0.525 0.646- 7 1.42 6 1.45 1 2.00
4 0.679 0.557 0.410- 10 1.09 9 1.09 8 1.09 2 1.45
5 0.547 0.608 0.336- 11 1.09 13 1.09 12 1.09 2 1.44
6 0.624 0.589 0.660- 18 1.08 19 1.08 20 1.09 3 1.45
7 0.539 0.467 0.720- 23 1.08 21 1.09 22 1.10 3 1.42
8 0.710 0.542 0.475- 4 1.09
9 0.684 0.497 0.369- 4 1.09
10 0.721 0.608 0.380- 4 1.09
11 0.583 0.662 0.304- 5 1.09
12 0.478 0.629 0.345- 5 1.09
13 0.546 0.553 0.290- 5 1.09
14 0.452 0.361 0.485- 24 0.85
15 0.373 0.593 0.544- 25 0.96
16 0.293 0.379 0.431- 26 0.97
17 0.356 0.478 0.467-
18 0.633 0.631 0.602- 6 1.08
19 0.608 0.633 0.715- 6 1.08
20 0.688 0.559 0.675- 6 1.09
21 0.599 0.431 0.737- 7 1.09
22 0.485 0.419 0.705- 7 1.10
23 0.519 0.505 0.778- 7 1.08
24 0.504 0.379 0.496- 14 0.85 1 1.87
25 0.395 0.555 0.498- 15 0.96 1 1.92
26 0.320 0.390 0.488- 16 0.97
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.507829290 0.499943700 0.523265590
0.588946080 0.588780440 0.420018340
0.553162740 0.525339380 0.646254470
0.679435890 0.556671460 0.410429740
0.546575780 0.608257460 0.335855060
0.624054910 0.589461450 0.659978680
0.538603580 0.467175630 0.719545610
0.709611880 0.542164080 0.474781400
0.684188530 0.497264050 0.369217100
0.720710530 0.607766170 0.379854660
0.582746380 0.662410970 0.304284250
0.477556390 0.629363000 0.345256860
0.546243220 0.552524890 0.289539750
0.451521350 0.361299470 0.485223800
0.372642670 0.592655770 0.544374640
0.293131820 0.378800880 0.430856640
0.355537980 0.478090400 0.467289720
0.633161590 0.630728160 0.602094610
0.608365810 0.632781900 0.715441780
0.688421080 0.558593930 0.675139420
0.599206630 0.430589170 0.736982780
0.485493140 0.419211550 0.705067700
0.518962340 0.505059020 0.777865780
0.504384180 0.378774520 0.495547710
0.394960050 0.554930970 0.497688440
0.319601690 0.389694790 0.488473390
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
----------------------------------------------------------------------------------------
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)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 51
number of dos NEDOS = 301 number of ions NIONS = 26
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 2 4 16 3
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 74.0000 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 = 0.49E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 129.81 875.99
Fermi-wavevector in a.u.,A,eV,Ry = 0.458206 0.865884 2.856581 0.209953
Thomas-Fermi vector in A = 1.443392
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 14
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.50782929 0.49994370 0.52326559
0.58894608 0.58878044 0.42001834
0.55316274 0.52533938 0.64625447
0.67943589 0.55667146 0.41042974
0.54657578 0.60825746 0.33585506
0.62405491 0.58946145 0.65997868
0.53860358 0.46717563 0.71954561
0.70961188 0.54216408 0.47478140
0.68418853 0.49726405 0.36921710
0.72071053 0.60776617 0.37985466
0.58274638 0.66241097 0.30428425
0.47755639 0.62936300 0.34525686
0.54624322 0.55252489 0.28953975
0.45152135 0.36129947 0.48522380
0.37264267 0.59265577 0.54437464
0.29313182 0.37880088 0.43085664
0.35553798 0.47809040 0.46728972
0.63316159 0.63072816 0.60209461
0.60836581 0.63278190 0.71544178
0.68842108 0.55859393 0.67513942
0.59920663 0.43058917 0.73698278
0.48549314 0.41921155 0.70506770
0.51896234 0.50505902 0.77786578
0.50438418 0.37877452 0.49554771
0.39496005 0.55493097 0.49768844
0.31960169 0.38969479 0.48847339
position of ions in cartesian coordinates (Angst):
7.61743935 7.49915550 7.84898385
8.83419120 8.83170660 6.30027510
8.29744110 7.88009070 9.69381705
10.19153835 8.35007190 6.15644610
8.19863670 9.12386190 5.03782590
9.36082365 8.84192175 9.89968020
8.07905370 7.00763445 10.79318415
10.64417820 8.13246120 7.12172100
10.26282795 7.45896075 5.53825650
10.81065795 9.11649255 5.69781990
8.74119570 9.93616455 4.56426375
7.16334585 9.44044500 5.17885290
8.19364830 8.28787335 4.34309625
6.77282025 5.41949205 7.27835700
5.58964005 8.88983655 8.16561960
4.39697730 5.68201320 6.46284960
5.33306970 7.17135600 7.00934580
9.49742385 9.46092240 9.03141915
9.12548715 9.49172850 10.73162670
10.32631620 8.37890895 10.12709130
8.98809945 6.45883755 11.05474170
7.28239710 6.28817325 10.57601550
7.78443510 7.57588530 11.66798670
7.56576270 5.68161780 7.43321565
5.92440075 8.32396455 7.46532660
4.79402535 5.84542185 7.32710085
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 231812. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3509. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 404. kBytes
wavefun : 16759. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 74.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2766
Maximum index for augmentation-charges 2186 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.5462847E+03 (-0.2027576E+04)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8533.02462468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.01758445
PAW double counting = 3486.62855796 -3534.05724841
entropy T*S EENTRO = -0.01041232
eigenvalues EBANDS = -634.29862833
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.28473544 eV
energy without entropy = 546.29514776 energy(sigma->0) = 546.28820622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4665971E+03 (-0.4450117E+03)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8533.02462468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.01758445
PAW double counting = 3486.62855796 -3534.05724841
entropy T*S EENTRO = -0.00669823
eigenvalues EBANDS = -1100.89946760
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.68761025 eV
energy without entropy = 79.69430849 energy(sigma->0) = 79.68984300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2088685E+03 (-0.2071450E+03)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8533.02462468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.01758445
PAW double counting = 3486.62855796 -3534.05724841
entropy T*S EENTRO = 0.01164205
eigenvalues EBANDS = -1309.78630591
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.18088776 eV
energy without entropy = -129.19252982 energy(sigma->0) = -129.18476845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2059250E+02 (-0.2049757E+02)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8533.02462468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.01758445
PAW double counting = 3486.62855796 -3534.05724841
entropy T*S EENTRO = 0.01176205
eigenvalues EBANDS = -1330.37892694
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.77338879 eV
energy without entropy = -149.78515085 energy(sigma->0) = -149.77730948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.6814310E+00 (-0.6804890E+00)
number of electron 74.0000007 magnetization
augmentation part 11.5000828 magnetization
Broyden mixing:
rms(total) = 0.22930E+01 rms(broyden)= 0.22909E+01
rms(prec ) = 0.26927E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8533.02462468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.01758445
PAW double counting = 3486.62855796 -3534.05724841
entropy T*S EENTRO = 0.01178973
eigenvalues EBANDS = -1331.06038560
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.45481978 eV
energy without entropy = -150.46660951 energy(sigma->0) = -150.45874969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1625666E+02 (-0.4524790E+01)
number of electron 74.0000001 magnetization
augmentation part 10.7423167 magnetization
Broyden mixing:
rms(total) = 0.10513E+01 rms(broyden)= 0.10505E+01
rms(prec ) = 0.11588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8675.54126741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.48760651
PAW double counting = 4670.16967139 -4716.70603598
entropy T*S EENTRO = 0.01159622
eigenvalues EBANDS = -1181.64923271
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.19815520 eV
energy without entropy = -134.20975142 energy(sigma->0) = -134.20202061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1433033E+01 (-0.5357255E+00)
number of electron 74.0000000 magnetization
augmentation part 10.6556036 magnetization
Broyden mixing:
rms(total) = 0.60673E+00 rms(broyden)= 0.60662E+00
rms(prec ) = 0.66062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
1.1361 1.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8722.24431532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.08138067
PAW double counting = 5661.92002611 -5710.41883225
entropy T*S EENTRO = 0.01161825
eigenvalues EBANDS = -1134.14450600
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.76512177 eV
energy without entropy = -132.77674002 energy(sigma->0) = -132.76899452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.6097429E+00 (-0.1109709E+00)
number of electron 74.0000000 magnetization
augmentation part 10.6603555 magnetization
Broyden mixing:
rms(total) = 0.13628E+00 rms(broyden)= 0.13621E+00
rms(prec ) = 0.17368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
2.3048 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8760.55791223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.15357737
PAW double counting = 6641.81314274 -6693.05090343
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -1094.55438608
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.15537888 eV
energy without entropy = -132.16697485 energy(sigma->0) = -132.15924421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.7155177E-01 (-0.1857659E-01)
number of electron 74.0000000 magnetization
augmentation part 10.6366005 magnetization
Broyden mixing:
rms(total) = 0.60861E-01 rms(broyden)= 0.60805E-01
rms(prec ) = 0.92405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.1914 1.0083 1.0083 1.5551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8777.80107447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.88382076
PAW double counting = 6873.69396593 -6925.15609638
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -1077.74554559
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.08382711 eV
energy without entropy = -132.09542300 energy(sigma->0) = -132.08769241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1515602E-01 (-0.4606055E-02)
number of electron 74.0000000 magnetization
augmentation part 10.6318440 magnetization
Broyden mixing:
rms(total) = 0.33005E-01 rms(broyden)= 0.32979E-01
rms(prec ) = 0.60887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.0768 1.8289 0.9545 1.0382 1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8785.84736874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.00350318
PAW double counting = 6866.56420384 -6918.01424751
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -1069.81586463
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.06867109 eV
energy without entropy = -132.08026709 energy(sigma->0) = -132.07253642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.5393680E-02 (-0.6983008E-03)
number of electron 74.0000000 magnetization
augmentation part 10.6332669 magnetization
Broyden mixing:
rms(total) = 0.20427E-01 rms(broyden)= 0.20424E-01
rms(prec ) = 0.46108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.3041 2.3041 1.1843 1.1843 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8790.91684050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.07827412
PAW double counting = 6860.27674686 -6911.72225246
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -1064.82030806
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.06327741 eV
energy without entropy = -132.07487327 energy(sigma->0) = -132.06714270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2904946E-02 (-0.1020559E-02)
number of electron 74.0000000 magnetization
augmentation part 10.6365698 magnetization
Broyden mixing:
rms(total) = 0.12806E-01 rms(broyden)= 0.12799E-01
rms(prec ) = 0.27898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
2.8077 2.5413 1.2986 1.0240 1.0240 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8800.81630300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.21665977
PAW double counting = 6851.17649126 -6902.58015605
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -1055.09816706
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.06037246 eV
energy without entropy = -132.07196831 energy(sigma->0) = -132.06423774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2379477E-02 (-0.5186966E-03)
number of electron 74.0000000 magnetization
augmentation part 10.6336810 magnetization
Broyden mixing:
rms(total) = 0.88688E-02 rms(broyden)= 0.88640E-02
rms(prec ) = 0.17927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
3.8024 2.4813 1.7409 1.4591 1.0547 1.0547 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8806.93239485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.29861630
PAW double counting = 6836.32372747 -6887.64635033
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1049.14745313
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.06275194 eV
energy without entropy = -132.07434777 energy(sigma->0) = -132.06661722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1000632E-01 (-0.3442068E-03)
number of electron 74.0000000 magnetization
augmentation part 10.6324849 magnetization
Broyden mixing:
rms(total) = 0.67643E-02 rms(broyden)= 0.67607E-02
rms(prec ) = 0.10536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
4.6876 2.5405 2.2025 1.3955 1.0121 1.0121 1.0426 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8811.54195422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.32834064
PAW double counting = 6831.31692144 -6882.58629697
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1044.63087173
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.07275826 eV
energy without entropy = -132.08435408 energy(sigma->0) = -132.07662353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.5759689E-02 (-0.7567145E-04)
number of electron 74.0000000 magnetization
augmentation part 10.6325587 magnetization
Broyden mixing:
rms(total) = 0.41293E-02 rms(broyden)= 0.41270E-02
rms(prec ) = 0.66135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
5.3796 2.7384 2.3803 1.4117 1.0960 1.0960 1.0372 1.0372 0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8812.83831104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.32737270
PAW double counting = 6833.70084866 -6884.96522711
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1043.34430376
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.07851795 eV
energy without entropy = -132.09011377 energy(sigma->0) = -132.08238322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.4835316E-02 (-0.6889536E-04)
number of electron 74.0000000 magnetization
augmentation part 10.6339900 magnetization
Broyden mixing:
rms(total) = 0.31611E-02 rms(broyden)= 0.31588E-02
rms(prec ) = 0.46686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
5.9829 2.9140 2.3675 1.5255 1.4481 1.0204 1.0204 0.9013 0.9013 1.0361
1.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.19847183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.31304233
PAW double counting = 6837.02291642 -6888.29644058
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.96550220
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.08335326 eV
energy without entropy = -132.09494909 energy(sigma->0) = -132.08721854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3374088E-02 (-0.3539159E-04)
number of electron 74.0000000 magnetization
augmentation part 10.6338202 magnetization
Broyden mixing:
rms(total) = 0.19341E-02 rms(broyden)= 0.19328E-02
rms(prec ) = 0.28563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9147
6.9241 3.2654 2.3121 2.3121 1.2110 1.2110 0.8962 0.8962 1.0158 1.0158
0.9582 0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.39025080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30729526
PAW double counting = 6837.67806131 -6888.95616080
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.76677491
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.08672735 eV
energy without entropy = -132.09832317 energy(sigma->0) = -132.09059262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1812429E-02 (-0.1679824E-04)
number of electron 74.0000000 magnetization
augmentation part 10.6338167 magnetization
Broyden mixing:
rms(total) = 0.12330E-02 rms(broyden)= 0.12324E-02
rms(prec ) = 0.17778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
7.3811 3.6204 2.3300 2.3300 1.4511 1.0396 1.0396 1.0598 1.0598 0.8777
0.8777 1.0445 1.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.37982591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30027114
PAW double counting = 6837.54151437 -6888.82263264
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.76896934
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.08853978 eV
energy without entropy = -132.10013560 energy(sigma->0) = -132.09240505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.7721250E-03 (-0.5218446E-05)
number of electron 74.0000000 magnetization
augmentation part 10.6334646 magnetization
Broyden mixing:
rms(total) = 0.59312E-03 rms(broyden)= 0.59211E-03
rms(prec ) = 0.99590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.8456 4.1829 2.4815 2.4815 1.7766 1.0076 1.0076 1.2432 1.0577 1.0577
1.0301 1.0301 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.44634528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30163704
PAW double counting = 6837.57980498 -6888.86072114
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.70479010
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.08931190 eV
energy without entropy = -132.10090773 energy(sigma->0) = -132.09317718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5524232E-03 (-0.3633783E-05)
number of electron 74.0000000 magnetization
augmentation part 10.6334885 magnetization
Broyden mixing:
rms(total) = 0.41976E-03 rms(broyden)= 0.41956E-03
rms(prec ) = 0.62544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0183
8.1521 4.7347 2.5338 2.5338 1.8709 1.0441 1.0441 1.3674 1.0602 1.0602
1.0174 1.0174 1.0314 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.42366197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30021478
PAW double counting = 6836.95707351 -6888.23759100
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.72700224
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.08986433 eV
energy without entropy = -132.10146015 energy(sigma->0) = -132.09372960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1561896E-03 (-0.7421704E-06)
number of electron 74.0000000 magnetization
augmentation part 10.6334212 magnetization
Broyden mixing:
rms(total) = 0.32706E-03 rms(broyden)= 0.32687E-03
rms(prec ) = 0.46501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0620
8.3219 5.2850 2.7769 2.6874 1.8663 1.8663 1.0131 1.0131 0.8775 0.8775
1.1135 1.1135 1.0495 1.0495 1.0407 1.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.44069154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30075882
PAW double counting = 6837.01842107 -6888.29848519
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.71112626
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.09002052 eV
energy without entropy = -132.10161634 energy(sigma->0) = -132.09388579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1268738E-03 (-0.7776775E-06)
number of electron 74.0000000 magnetization
augmentation part 10.6334505 magnetization
Broyden mixing:
rms(total) = 0.23965E-03 rms(broyden)= 0.23947E-03
rms(prec ) = 0.30951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0544
8.4888 5.4696 3.1776 2.4867 2.0086 2.0086 1.0286 1.0286 1.2199 1.2199
0.9963 0.9963 1.0234 1.0234 0.9938 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.43576440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30015257
PAW double counting = 6836.87309516 -6888.15265612
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.71607720
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.09014739 eV
energy without entropy = -132.10174321 energy(sigma->0) = -132.09401266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.3369173E-04 (-0.1468270E-06)
number of electron 74.0000000 magnetization
augmentation part 10.6334687 magnetization
Broyden mixing:
rms(total) = 0.95298E-04 rms(broyden)= 0.95167E-04
rms(prec ) = 0.14870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0885
8.5883 5.7809 3.5168 2.5741 2.4256 1.9734 1.0356 1.0356 1.2326 1.2326
1.3267 1.0051 1.0051 1.0839 1.0839 0.8855 0.8855 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.44339691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30025947
PAW double counting = 6836.98099628 -6888.26074458
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.70839794
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.09018108 eV
energy without entropy = -132.10177691 energy(sigma->0) = -132.09404636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2560680E-04 (-0.1434528E-06)
number of electron 74.0000000 magnetization
augmentation part 10.6334687 magnetization
Broyden mixing:
rms(total) = 0.10285E-03 rms(broyden)= 0.10278E-03
rms(prec ) = 0.12721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1182
8.6399 6.2982 4.0536 2.7311 2.4549 1.9681 1.7325 1.0378 1.0378 1.2535
1.2535 1.0004 1.0004 1.0947 1.0947 0.9231 0.9231 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.44727094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30021061
PAW double counting = 6837.00918982 -6888.28921019
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.70422859
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.09020669 eV
energy without entropy = -132.10180251 energy(sigma->0) = -132.09407196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.7222921E-05 (-0.5580387E-07)
number of electron 74.0000000 magnetization
augmentation part 10.6334687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.87797460
Ewald energy TEWEN = 4977.14045434
-Hartree energ DENC = -8813.44835086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.30021059
PAW double counting = 6836.98552685 -6888.26553045
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1042.70317264
atomic energy EATOM = 4507.01107784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.09021391 eV
energy without entropy = -132.10180974 energy(sigma->0) = -132.09407919
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.5979 2 -72.5373 3 -73.2622 4 -58.5097 5 -58.4920
6 -58.9099 7 -58.9552 8 -41.6349 9 -41.3160 10 -41.5042
11 -41.5469 12 -41.4746 13 -41.3154 14 -46.1735 15 -45.9059
16 -43.0625 17 -41.7951 18 -42.0137 19 -41.8039 20 -41.6795
21 -41.6255 22 -41.9339 23 -41.8062 24 -80.0855 25 -81.7364
26 -78.6894
E-fermi : -4.1878 XC(G=0): -0.9659 alpha+bet : -0.4748
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2409 2.00000
2 -26.8332 2.00000
3 -26.2072 2.00000
4 -26.0663 2.00000
5 -25.9895 2.00000
6 -25.0389 2.00000
7 -24.0298 2.00000
8 -22.3749 2.00000
9 -22.2753 2.00000
10 -21.5203 2.00000
11 -17.5683 2.00000
12 -17.0340 2.00000
13 -15.1961 2.00000
14 -14.4037 2.00000
15 -14.0361 2.00000
16 -12.8200 2.00000
17 -11.6173 2.00000
18 -11.2200 2.00000
19 -11.0592 2.00000
20 -10.9282 2.00000
21 -10.6584 2.00000
22 -10.4628 2.00000
23 -10.3278 2.00000
24 -9.8435 2.00000
25 -9.3690 2.00000
26 -9.0511 2.00000
27 -8.9473 2.00000
28 -8.7660 2.00000
29 -8.4870 2.00000
30 -8.3275 2.00000
31 -8.0526 2.00000
32 -7.4620 2.00000
33 -6.6846 2.00000
34 -6.5638 2.00000
35 -5.4809 2.00000
36 -5.0518 2.00000
37 -4.3561 2.00000
38 -2.3204 -0.00000
39 -0.8190 -0.00000
40 -0.3458 -0.00000
41 -0.1213 -0.00000
42 0.0289 -0.00000
43 0.3009 -0.00000
44 0.3819 -0.00000
45 0.5450 -0.00000
46 0.6063 -0.00000
47 0.6648 -0.00000
48 0.7715 -0.00000
49 0.8145 -0.00000
50 0.9048 -0.00000
51 0.9752 -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
-25.556 0.025 0.008 0.008 -0.006 7.849 -0.012 -0.004
0.025 -25.488 0.017 -0.002 -0.016 -0.012 7.817 -0.008
0.008 0.017 -25.525 0.017 0.048 -0.004 -0.008 7.834
0.008 -0.002 0.017 -25.575 0.032 -0.004 0.001 -0.008
-0.006 -0.016 0.048 0.032 -25.556 0.002 0.007 -0.023
7.849 -0.012 -0.004 -0.004 0.002 2.301 0.007 0.003
-0.012 7.817 -0.008 0.001 0.007 0.007 2.311 0.003
-0.004 -0.008 7.834 -0.008 -0.023 0.003 0.003 2.305
-0.004 0.001 -0.008 7.858 -0.015 0.004 -0.001 0.004
0.002 0.007 -0.023 -0.015 7.850 -0.001 -0.005 0.009
-0.001 0.003 0.000 0.003 -0.002 -0.002 0.003 -0.007
0.001 -0.005 -0.003 -0.008 0.008 0.003 -0.003 0.010
-0.010 0.001 -0.002 -0.000 -0.003 -0.007 0.005 0.002
-0.000 0.003 0.002 -0.009 0.000 0.002 -0.008 0.004
0.004 -0.000 0.006 0.002 -0.010 -0.006 0.002 0.002
-0.015 0.001 -0.002 -0.000 -0.003 -0.013 0.008 0.004
-0.000 0.006 0.004 -0.013 0.000 0.003 -0.013 0.006
0.006 -0.000 0.010 0.002 -0.015 -0.010 0.003 0.004
total augmentation occupancy for first ion, spin component: 1
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0.001 2.004 -0.000 0.000 -0.002 0.004 0.016 0.002 0.002 -0.010 0.007 0.006 -0.110 0.041 0.002 0.068
0.001 -0.000 2.005 0.001 0.001 0.007 0.002 0.025 0.005 0.005 -0.001 -0.001 0.097 0.120 0.084 -0.056
0.001 0.000 0.001 2.004 0.001 -0.001 0.002 0.005 0.017 0.005 0.007 0.008 0.003 0.180 -0.030 -0.002
-0.001 -0.002 0.001 0.001 2.007 -0.006 -0.010 0.006 0.005 0.031 -0.004 -0.008 0.222 0.039 0.021 -0.128
0.019 0.004 0.007 -0.001 -0.006 0.112 0.012 0.039 -0.025 -0.042 -0.018 -0.012 -0.184 0.054 0.339 0.063
0.004 0.016 0.002 0.002 -0.010 0.012 0.109 0.026 0.008 -0.043 0.051 0.009 -0.271 0.107 0.029 0.093
0.007 0.002 0.025 0.005 0.006 0.039 0.026 0.133 0.019 0.028 -0.004 -0.010 0.271 0.404 0.397 -0.087
-0.001 0.002 0.005 0.017 0.005 -0.025 0.008 0.019 0.088 0.033 0.068 0.013 0.051 0.224 -0.072 -0.029
-0.007 -0.010 0.005 0.005 0.031 -0.042 -0.043 0.028 0.033 0.164 -0.046 -0.008 0.639 0.102 -0.239 -0.226
-0.001 0.007 -0.001 0.007 -0.004 -0.018 0.051 -0.004 0.068 -0.046 1.705 0.111 -0.246 0.119 -0.152 0.113
-0.003 0.006 -0.001 0.008 -0.008 -0.012 0.009 -0.010 0.013 -0.008 0.111 0.017 -0.051 0.020 -0.080 0.021
0.018 -0.110 0.097 0.003 0.222 -0.184 -0.271 0.271 0.051 0.639 -0.246 -0.051 5.148 0.638 -0.600 -1.788
0.004 0.041 0.120 0.180 0.039 0.054 0.107 0.404 0.224 0.102 0.119 0.020 0.638 3.910 0.939 -0.250
0.099 0.002 0.084 -0.030 0.021 0.339 0.029 0.397 -0.072 -0.239 -0.152 -0.080 -0.600 0.939 3.955 0.270
-0.019 0.068 -0.056 -0.002 -0.128 0.063 0.093 -0.087 -0.029 -0.226 0.113 0.021 -1.788 -0.250 0.270 0.657
-0.002 -0.027 -0.067 -0.114 -0.023 -0.027 -0.032 -0.141 -0.058 -0.034 -0.054 -0.003 -0.250 -1.232 -0.383 0.097
-0.061 -0.001 -0.046 0.022 -0.016 -0.118 -0.027 -0.129 0.034 0.102 0.090 0.029 0.271 -0.384 -1.327 -0.112
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.87797 6.87797 6.87797
Ewald 1932.25588 877.99994 2166.88103 797.26002 -288.98234 384.10216
Hartree 3156.78346 2244.78063 3411.88637 691.65732 -283.32191 243.91658
E(xc) -314.35543 -314.49787 -314.53181 0.36785 0.12357 0.49874
Local -5969.97716 -4025.84602 -6469.54085 -1473.45022 582.52554 -611.29143
n-local -100.90130 -94.20739 -98.53218 0.88369 0.11346 4.34274
augment 204.91012 204.59905 205.31868 -0.80441 -1.49742 -1.54463
Kinetic 1093.71402 1100.71353 1090.33897 -18.19684 -4.68115 -16.07435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.3075666 0.4198602 -1.3018082 -2.2825807 4.2797608 3.9498043
in kB 4.4184806 0.1993157 -0.6179933 -1.0835849 2.0316847 1.8750480
external PRESSURE = 1.3332677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.716E+02 -.958E+01 -.782E+01 0.798E+02 0.940E+01 0.610E+01 -.394E+01 0.275E+01 0.652E+00 0.919E-03 -.817E-03 0.365E-03
-.768E+02 -.165E+03 0.643E+02 0.718E+02 0.181E+03 -.454E+02 0.397E+01 -.158E+02 -.167E+02 0.137E-03 -.145E-03 -.249E-03
-.336E+02 -.547E+02 -.201E+03 0.256E+02 0.588E+02 0.196E+03 0.806E+01 -.335E+01 0.458E+01 0.392E-04 -.445E-04 0.584E-04
-.239E+03 0.696E+01 0.808E+02 0.241E+03 -.808E+01 -.815E+02 -.249E+01 0.107E+01 0.793E+00 -.132E-04 -.378E-04 -.147E-04
0.432E+02 -.107E+03 0.225E+03 -.446E+02 0.107E+03 -.227E+03 0.113E+01 -.610E+00 0.287E+01 0.169E-04 -.343E-04 0.426E-04
-.170E+03 -.156E+03 -.127E+03 0.173E+03 0.158E+03 0.128E+03 -.288E+01 -.259E+01 -.681E+00 -.457E-04 -.406E-04 -.128E-04
0.131E+02 0.117E+03 -.244E+03 -.134E+02 -.120E+03 0.248E+03 0.126E+00 0.215E+01 -.333E+01 0.317E-04 -.148E-04 -.133E-03
-.747E+02 0.101E+02 -.357E+02 0.773E+02 -.114E+02 0.411E+02 -.248E+01 0.112E+01 -.500E+01 -.396E-04 0.104E-04 -.395E-04
-.446E+02 0.567E+02 0.551E+02 0.452E+02 -.620E+02 -.587E+02 -.360E+00 0.466E+01 0.322E+01 -.294E-04 0.331E-04 0.454E-04
-.707E+02 -.481E+02 0.383E+02 0.743E+02 0.526E+02 -.410E+02 -.328E+01 -.399E+01 0.236E+01 -.531E-04 -.443E-04 0.462E-04
-.267E+02 -.670E+02 0.590E+02 0.298E+02 0.718E+02 -.618E+02 -.282E+01 -.429E+01 0.249E+01 -.363E-04 -.584E-04 0.724E-04
0.639E+02 -.450E+02 0.355E+02 -.695E+02 0.469E+02 -.347E+02 0.539E+01 -.166E+01 -.696E+00 0.396E-04 -.837E-05 0.310E-05
0.415E+01 0.351E+02 0.813E+02 -.418E+01 -.400E+02 -.855E+02 0.458E-01 0.434E+01 0.362E+01 0.143E-05 0.263E-04 0.826E-04
0.878E+02 0.948E+02 0.322E+02 -.110E+03 -.102E+03 -.365E+02 0.121E+02 0.426E+01 0.238E+01 0.938E-04 0.666E-05 0.197E-04
0.784E+02 -.883E+02 -.707E+02 -.823E+02 0.937E+02 0.773E+02 0.304E+01 -.522E+01 -.618E+01 -.123E-03 0.214E-03 0.274E-03
0.681E+02 0.361E+02 0.891E+02 -.719E+02 -.379E+02 -.969E+02 0.347E+01 0.146E+01 0.741E+01 0.621E-04 0.910E-05 0.385E-04
0.606E+02 0.234E+01 0.418E+02 -.625E+02 -.438E+01 -.407E+02 0.101E+00 -.227E+00 0.706E+00 -.842E-04 -.196E-03 -.436E-04
-.402E+02 -.720E+02 0.178E+02 0.411E+02 0.760E+02 -.233E+02 -.839E+00 -.353E+01 0.480E+01 -.704E-05 -.420E-05 0.983E-05
-.764E+01 -.649E+02 -.695E+02 0.621E+01 0.689E+02 0.745E+02 0.123E+01 -.352E+01 -.443E+01 -.109E-04 -.128E-04 -.428E-04
-.860E+02 0.760E+01 -.349E+02 0.913E+02 -.102E+02 0.361E+02 -.495E+01 0.228E+01 -.116E+01 -.257E-04 0.142E-05 -.156E-04
-.567E+02 0.525E+02 -.522E+02 0.617E+02 -.557E+02 0.537E+02 -.465E+01 0.283E+01 -.135E+01 -.129E-04 -.959E-05 -.412E-04
0.487E+02 0.623E+02 -.382E+02 -.529E+02 -.662E+02 0.373E+02 0.410E+01 0.377E+01 0.101E+01 0.117E-04 -.359E-05 -.209E-04
0.222E+02 -.207E+02 -.879E+02 -.240E+02 0.241E+02 0.932E+02 0.158E+01 -.298E+01 -.466E+01 -.111E-04 -.594E-05 -.592E-04
-.103E+03 0.474E+03 0.940E+02 0.150E+03 -.488E+03 -.914E+02 -.377E+02 0.151E+02 -.114E+01 0.129E-03 -.294E-03 0.469E-04
0.384E+03 -.239E+03 0.866E+02 -.386E+03 0.235E+03 -.118E+03 -.175E+00 0.327E+01 0.300E+02 -.457E-04 0.111E-03 0.377E-03
0.256E+03 0.173E+03 -.141E+02 -.248E+03 -.178E+03 0.519E+02 -.625E+01 0.804E+01 -.386E+02 0.287E-03 -.558E-04 0.545E-04
-----------------------------------------------------------------------------------------------
0.285E+02 -.929E+01 0.171E+02 -.171E-12 0.142E-12 0.284E-13 -.285E+02 0.931E+01 -.171E+02 0.123E-02 -.141E-02 0.863E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61744 7.49916 7.84898 4.264519 2.573160 -1.066504
8.83419 8.83171 6.30028 -0.956316 -0.716556 2.253652
8.29744 7.88009 9.69382 0.052667 0.785033 -0.716827
10.19154 8.35007 6.15645 -0.423423 -0.045096 0.103239
8.19864 9.12386 5.03783 -0.267208 -0.344714 0.550734
9.36082 8.84192 9.89968 -0.146081 -0.353269 -0.007629
8.07905 7.00763 10.79318 -0.167837 -0.667337 0.048094
10.64418 8.13246 7.12172 0.093896 -0.114488 0.418583
10.26283 7.45896 5.53826 0.213004 -0.636175 -0.435440
10.81066 9.11649 5.69782 0.315697 0.522947 -0.370650
8.74120 9.93616 4.56426 0.319691 0.552037 -0.315308
7.16335 9.44044 5.17885 -0.213409 0.145687 0.100577
8.19365 8.28787 4.34310 0.018363 -0.588520 -0.582381
6.77282 5.41949 7.27836 -9.827165 -3.402733 -1.880850
5.58964 8.88984 8.16562 -0.781970 0.241048 0.475522
4.39698 5.68201 6.46285 -0.349480 -0.327302 -0.437574
5.33307 7.17136 7.00935 -1.841710 -2.276384 1.784427
9.49742 9.46092 9.03142 0.060880 0.484751 -0.698809
9.12549 9.49173 10.73163 -0.203267 0.506203 0.652006
10.32632 8.37891 10.12709 0.346892 -0.352511 0.071841
8.98810 6.45884 11.05474 0.327847 -0.386084 0.165558
7.28240 6.28817 10.57602 -0.068509 -0.183993 0.042993
7.78444 7.57589 11.66799 -0.258844 0.351414 0.664043
7.56576 5.68162 7.43322 9.488681 0.785222 1.458159
5.92440 8.32396 7.46533 -1.718793 0.112912 -1.502423
4.79403 5.84542 7.32710 1.721877 3.334749 -0.775032
-----------------------------------------------------------------------------------
total drift: -0.001400 0.014864 -0.016786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -132.0902139118 eV
energy without entropy= -132.1018097355 energy(sigma->0) = -132.09407919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.890 1.037 10.150 12.077
2 0.976 2.081 0.022 3.079
3 0.948 2.187 0.023 3.158
4 0.674 1.503 0.037 2.214
5 0.674 1.502 0.037 2.214
6 0.673 1.508 0.037 2.219
7 0.674 1.510 0.039 2.222
8 0.169 0.002 0.000 0.171
9 0.170 0.002 0.000 0.173
10 0.169 0.002 0.000 0.171
11 0.169 0.002 0.000 0.171
12 0.168 0.002 0.000 0.170
13 0.170 0.002 0.000 0.173
14 0.198 0.011 0.001 0.210
15 0.155 0.006 0.000 0.162
16 0.162 0.006 0.000 0.168
17 0.093 0.002 0.000 0.095
18 0.170 0.002 0.000 0.173
19 0.171 0.002 0.000 0.173
20 0.168 0.002 0.000 0.170
21 0.169 0.002 0.000 0.171
22 0.167 0.002 0.000 0.169
23 0.170 0.002 0.000 0.173
24 1.258 2.989 0.015 4.261
25 1.249 2.934 0.010 4.192
26 1.267 2.816 0.010 4.093
--------------------------------------------------
tot 11.92 20.12 10.38 42.42
total amount of memory used by VASP MPI-rank0 231812. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3509. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 404. kBytes
wavefun : 16759. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 31.376
User time (sec): 25.659
System time (sec): 5.717
Elapsed time (sec): 31.915
Maximum memory used (kb): 795032.
Average memory used (kb): N/A
Minor page faults: 230194
Major page faults: 0
Voluntary context switches: 5780