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 23:07:21
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 0.535 0.526 0.511- 32 2.02 2 2.02 3 2.03
2 0.587 0.628 0.439- 5 1.43 6 1.45 1 2.02
3 0.578 0.525 0.639- 8 1.41 7 1.44 1 2.03
4 0.601 0.371 0.432- 9 1.43 10 1.43
5 0.681 0.639 0.430- 13 1.09 12 1.09 11 1.10 2 1.43
6 0.540 0.654 0.358- 15 1.08 14 1.09 16 1.10 2 1.45
7 0.623 0.600 0.678- 20 1.06 22 1.08 21 1.08 3 1.44
8 0.524 0.481 0.703- 23 1.08 25 1.08 24 1.09 3 1.41
9 0.627 0.384 0.341- 26 1.08 27 1.09 28 1.11 4 1.43
10 0.556 0.289 0.446- 30 1.08 31 1.10 29 1.10 4 1.43
11 0.715 0.619 0.492- 5 1.10
12 0.710 0.603 0.374- 5 1.09
13 0.696 0.709 0.419- 5 1.09
14 0.551 0.724 0.344- 6 1.09
15 0.469 0.643 0.366- 6 1.08
16 0.562 0.617 0.298- 6 1.10
17 0.376 0.574 0.549- 32 0.94
18 0.354 0.392 0.414- 33 0.82
19 0.371 0.441 0.471- 33 0.88
20 0.664 0.630 0.629- 7 1.06
21 0.581 0.650 0.706- 7 1.08
22 0.666 0.579 0.732- 7 1.08
23 0.566 0.456 0.757- 8 1.08
24 0.490 0.426 0.672- 8 1.09
25 0.476 0.524 0.735- 8 1.08
26 0.660 0.447 0.333- 9 1.08
27 0.676 0.333 0.323- 9 1.09
28 0.571 0.380 0.293- 9 1.11
29 0.494 0.282 0.406- 10 1.10
30 0.539 0.281 0.516- 10 1.08
31 0.601 0.233 0.429- 10 1.10
32 0.402 0.544 0.501- 17 0.94 1 2.02
33 0.349 0.386 0.468- 18 0.82 19 0.88
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)
0.535339140 0.526452040 0.510642980
0.587205390 0.628114760 0.438535630
0.577685370 0.524643210 0.639374720
0.601216310 0.371414640 0.431965860
0.681270700 0.639229170 0.430465280
0.540244170 0.653568290 0.357711050
0.623175410 0.599589480 0.677780430
0.524306570 0.481120670 0.703142830
0.627013570 0.383803070 0.341122110
0.555906000 0.288505800 0.445876320
0.715422290 0.618788140 0.491731400
0.709823800 0.602538380 0.374201730
0.696238780 0.709254030 0.419057750
0.550926060 0.724125620 0.343869560
0.469383620 0.643368430 0.365743430
0.561845730 0.617239430 0.297927880
0.375832660 0.573857360 0.549176100
0.353988690 0.391923410 0.413502490
0.370514790 0.440792780 0.470652600
0.664195060 0.629765480 0.629090800
0.580543080 0.650402610 0.705680250
0.665608270 0.579103890 0.732052910
0.565754620 0.456331540 0.756749630
0.489625370 0.425630830 0.672173970
0.475924280 0.524390970 0.734674850
0.659837630 0.447333450 0.333040490
0.675561830 0.332595000 0.323271760
0.571182230 0.380116930 0.292837530
0.494436790 0.281648500 0.405921640
0.538577120 0.280746940 0.515622020
0.600875200 0.233342160 0.429075820
0.402427450 0.544231360 0.500595950
0.349420240 0.386251800 0.467653770
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
----------------------------------------------------------------------------------------
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= 60
number of dos NEDOS = 301 number of ions NIONS = 33
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 3 6 21 2
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 = 86.0000 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 = 0.42E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 102.27 690.17
Fermi-wavevector in a.u.,A,eV,Ry = 0.481744 0.910364 3.157604 0.232077
Thomas-Fermi vector in A = 1.480001
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 17
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)
0.53533914 0.52645204 0.51064298
0.58720539 0.62811476 0.43853563
0.57768537 0.52464321 0.63937472
0.60121631 0.37141464 0.43196586
0.68127070 0.63922917 0.43046528
0.54024417 0.65356829 0.35771105
0.62317541 0.59958948 0.67778043
0.52430657 0.48112067 0.70314283
0.62701357 0.38380307 0.34112211
0.55590600 0.28850580 0.44587632
0.71542229 0.61878814 0.49173140
0.70982380 0.60253838 0.37420173
0.69623878 0.70925403 0.41905775
0.55092606 0.72412562 0.34386956
0.46938362 0.64336843 0.36574343
0.56184573 0.61723943 0.29792788
0.37583266 0.57385736 0.54917610
0.35398869 0.39192341 0.41350249
0.37051479 0.44079278 0.47065260
0.66419506 0.62976548 0.62909080
0.58054308 0.65040261 0.70568025
0.66560827 0.57910389 0.73205291
0.56575462 0.45633154 0.75674963
0.48962537 0.42563083 0.67217397
0.47592428 0.52439097 0.73467485
0.65983763 0.44733345 0.33304049
0.67556183 0.33259500 0.32327176
0.57118223 0.38011693 0.29283753
0.49443679 0.28164850 0.40592164
0.53857712 0.28074694 0.51562202
0.60087520 0.23334216 0.42907582
0.40242745 0.54423136 0.50059595
0.34942024 0.38625180 0.46765377
position of ions in cartesian coordinates (Angst):
8.03008710 7.89678060 7.65964470
8.80808085 9.42172140 6.57803445
8.66528055 7.86964815 9.59062080
9.01824465 5.57121960 6.47948790
10.21906050 9.58843755 6.45697920
8.10366255 9.80352435 5.36566575
9.34763115 8.99384220 10.16670645
7.86459855 7.21681005 10.54714245
9.40520355 5.75704605 5.11683165
8.33859000 4.32758700 6.68814480
10.73133435 9.28182210 7.37597100
10.64735700 9.03807570 5.61302595
10.44358170 10.63881045 6.28586625
8.26389090 10.86188430 5.15804340
7.04075430 9.65052645 5.48615145
8.42768595 9.25859145 4.46891820
5.63748990 8.60786040 8.23764150
5.30983035 5.87885115 6.20253735
5.55772185 6.61189170 7.05978900
9.96292590 9.44648220 9.43636200
8.70814620 9.75603915 10.58520375
9.98412405 8.68655835 10.98079365
8.48631930 6.84497310 11.35124445
7.34438055 6.38446245 10.08260955
7.13886420 7.86586455 11.02012275
9.89756445 6.71000175 4.99560735
10.13342745 4.98892500 4.84907640
8.56773345 5.70175395 4.39256295
7.41655185 4.22472750 6.08882460
8.07865680 4.21120410 7.73433030
9.01312800 3.50013240 6.43613730
6.03641175 8.16347040 7.50893925
5.24130360 5.79377700 7.01480655
--------------------------------------------------------------------------------------------------------
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 235779. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4396. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 513. kBytes
wavefun : 19730. 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 86.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2762
Maximum index for augmentation-charges 2203 (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 : 156
total energy-change (2. order) : 0.6564825E+03 (-0.2310726E+04)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9474.31146140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.60912119
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01286644
eigenvalues EBANDS = -681.23581798
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.48248536 eV
energy without entropy = 656.46961892 energy(sigma->0) = 656.47819654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.5895184E+03 (-0.5624664E+03)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9474.31146140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.60912119
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1270.75296883
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.96406395 eV
energy without entropy = 66.95246807 energy(sigma->0) = 66.96019866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.2389264E+03 (-0.2376591E+03)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9474.31146140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.60912119
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1509.67934150
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.96230879 eV
energy without entropy = -171.97390460 energy(sigma->0) = -171.96617406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1990645E+02 (-0.1983910E+02)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9474.31146140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.60912119
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1529.58579386
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.86876115 eV
energy without entropy = -191.88035696 energy(sigma->0) = -191.87262642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4398182E+00 (-0.4396191E+00)
number of electron 85.9999949 magnetization
augmentation part 11.4457828 magnetization
Broyden mixing:
rms(total) = 0.25374E+01 rms(broyden)= 0.25351E+01
rms(prec ) = 0.29938E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9474.31146140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.60912119
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1530.02561204
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.30857933 eV
energy without entropy = -192.32017514 energy(sigma->0) = -192.31244460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2016673E+02 (-0.6142172E+01)
number of electron 85.9999956 magnetization
augmentation part 10.6180360 magnetization
Broyden mixing:
rms(total) = 0.12422E+01 rms(broyden)= 0.12410E+01
rms(prec ) = 0.13884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9644.48359411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.58865442
PAW double counting = 4922.09684609 -4968.49393897
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1351.27339060
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.14184584 eV
energy without entropy = -172.15344165 energy(sigma->0) = -172.14571111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.1924272E+01 (-0.1540339E+01)
number of electron 85.9999954 magnetization
augmentation part 10.6065688 magnetization
Broyden mixing:
rms(total) = 0.79979E+00 rms(broyden)= 0.79889E+00
rms(prec ) = 0.90804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
0.8003 1.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9713.49250061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.23367812
PAW double counting = 6109.68288980 -6159.06916122
entropy T*S EENTRO = 0.02498954
eigenvalues EBANDS = -1281.00945137
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.21757423 eV
energy without entropy = -170.24256377 energy(sigma->0) = -170.22590407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.8579256E+00 (-0.6406810E+00)
number of electron 85.9999957 magnetization
augmentation part 10.5207219 magnetization
Broyden mixing:
rms(total) = 0.46958E+00 rms(broyden)= 0.46869E+00
rms(prec ) = 0.53102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
2.2675 1.1876 0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9742.67782484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.03346980
PAW double counting = 6753.39736048 -6803.58371231
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -1251.95251917
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.35964863 eV
energy without entropy = -169.37124453 energy(sigma->0) = -169.36351393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.4104184E+00 (-0.1365634E+00)
number of electron 85.9999955 magnetization
augmentation part 10.5595928 magnetization
Broyden mixing:
rms(total) = 0.93031E-01 rms(broyden)= 0.92523E-01
rms(prec ) = 0.13508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.2464 1.1390 1.1390 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9782.43512953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.06182079
PAW double counting = 7578.24717765 -7630.04361695
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1212.20305956
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.94923027 eV
energy without entropy = -168.96082609 energy(sigma->0) = -168.95309554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.3693204E-01 (-0.1361910E-01)
number of electron 85.9999956 magnetization
augmentation part 10.5408354 magnetization
Broyden mixing:
rms(total) = 0.52599E-01 rms(broyden)= 0.52544E-01
rms(prec ) = 0.90064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.1107 1.6777 0.5420 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9793.45616967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.38896476
PAW double counting = 7610.34976636 -7661.85549685
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -1201.76294018
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91229823 eV
energy without entropy = -168.92389407 energy(sigma->0) = -168.91616351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1597220E-01 (-0.2647837E-02)
number of electron 85.9999956 magnetization
augmentation part 10.5370663 magnetization
Broyden mixing:
rms(total) = 0.30634E-01 rms(broyden)= 0.30608E-01
rms(prec ) = 0.63871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
2.0699 2.0699 0.5442 0.9192 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9801.57059143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.48919061
PAW double counting = 7597.69937179 -7649.14894280
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1193.78893155
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.89632603 eV
energy without entropy = -168.90792186 energy(sigma->0) = -168.90019131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1061054E-01 (-0.1031289E-02)
number of electron 85.9999956 magnetization
augmentation part 10.5407347 magnetization
Broyden mixing:
rms(total) = 0.16713E-01 rms(broyden)= 0.16707E-01
rms(prec ) = 0.42147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
2.5493 2.5493 0.5436 1.2534 1.0209 1.0287 1.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9812.14026316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.65053561
PAW double counting = 7586.23112819 -7637.65518439
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1183.39550908
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.88571549 eV
energy without entropy = -168.89731132 energy(sigma->0) = -168.88958077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2524762E-02 (-0.1188160E-02)
number of electron 85.9999956 magnetization
augmentation part 10.5385813 magnetization
Broyden mixing:
rms(total) = 0.11465E-01 rms(broyden)= 0.11460E-01
rms(prec ) = 0.24381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
3.2991 2.4450 0.5438 1.4038 1.4038 1.0053 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9823.88815634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.81565426
PAW double counting = 7561.97073466 -7613.26850284
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1171.93649781
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.88319073 eV
energy without entropy = -168.89478656 energy(sigma->0) = -168.88705600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.7450363E-02 (-0.4807272E-03)
number of electron 85.9999956 magnetization
augmentation part 10.5383130 magnetization
Broyden mixing:
rms(total) = 0.78306E-02 rms(broyden)= 0.78231E-02
rms(prec ) = 0.14452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
4.2708 2.4069 2.0995 1.4389 0.5438 1.0297 1.0297 0.9834 0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9830.30557279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.87829841
PAW double counting = 7556.18379355 -7607.43734202
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1165.63339558
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.89064109 eV
energy without entropy = -168.90223692 energy(sigma->0) = -168.89450637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.9621994E-02 (-0.1738461E-03)
number of electron 85.9999956 magnetization
augmentation part 10.5383712 magnetization
Broyden mixing:
rms(total) = 0.40465E-02 rms(broyden)= 0.40382E-02
rms(prec ) = 0.78049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
5.2945 2.7944 2.3019 0.5438 1.3729 1.2535 1.1697 0.9671 1.0237 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9833.19388005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.87879159
PAW double counting = 7555.58713493 -7606.81627190
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1162.77961500
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.90026309 eV
energy without entropy = -168.91185891 energy(sigma->0) = -168.90412836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.7805228E-02 (-0.9663336E-04)
number of electron 85.9999956 magnetization
augmentation part 10.5392517 magnetization
Broyden mixing:
rms(total) = 0.27828E-02 rms(broyden)= 0.27798E-02
rms(prec ) = 0.46360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
6.1493 2.8633 2.0690 2.0690 0.5438 1.2846 1.0576 1.0576 1.0084 1.0084
0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.36189777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.86555396
PAW double counting = 7558.32822921 -7609.56307107
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.60045999
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.90806831 eV
energy without entropy = -168.91966414 energy(sigma->0) = -168.91193359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3303785E-02 (-0.2505087E-04)
number of electron 85.9999956 magnetization
augmentation part 10.5386463 magnetization
Broyden mixing:
rms(total) = 0.14466E-02 rms(broyden)= 0.14451E-02
rms(prec ) = 0.28065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9217
6.9272 3.3014 2.1989 2.1100 1.4851 1.4851 0.5438 1.0587 1.0587 0.9800
0.9800 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.54313887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85837284
PAW double counting = 7558.17706380 -7609.40956691
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.41768029
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91137210 eV
energy without entropy = -168.92296793 energy(sigma->0) = -168.91523738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.2830208E-02 (-0.3021347E-04)
number of electron 85.9999956 magnetization
augmentation part 10.5385536 magnetization
Broyden mixing:
rms(total) = 0.10021E-02 rms(broyden)= 0.10016E-02
rms(prec ) = 0.16261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.4606 3.6868 2.3404 2.3404 1.5833 0.5438 1.2259 1.2259 1.0479 1.0479
0.9774 0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.66598618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85326579
PAW double counting = 7559.60508146 -7610.84455862
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.28558209
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91420231 eV
energy without entropy = -168.92579813 energy(sigma->0) = -168.91806758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.8934794E-03 (-0.7334701E-05)
number of electron 85.9999956 magnetization
augmentation part 10.5385861 magnetization
Broyden mixing:
rms(total) = 0.54547E-03 rms(broyden)= 0.54490E-03
rms(prec ) = 0.96468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
7.9161 4.3494 2.4662 2.4662 0.5438 1.6059 1.4791 1.2254 1.0843 1.0843
1.0628 1.0628 0.9692 0.9692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.64887489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85079686
PAW double counting = 7559.27745193 -7610.51850248
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.29954454
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91509579 eV
energy without entropy = -168.92669161 energy(sigma->0) = -168.91896106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.5020755E-03 (-0.2972263E-05)
number of electron 85.9999956 magnetization
augmentation part 10.5386322 magnetization
Broyden mixing:
rms(total) = 0.36365E-03 rms(broyden)= 0.36311E-03
rms(prec ) = 0.58806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0525
8.0135 4.9999 2.8008 2.4657 1.9738 1.5998 0.5438 1.2041 1.2041 1.0302
1.0302 1.0087 1.0087 0.9143 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.66402692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85002738
PAW double counting = 7558.79916114 -7610.03906800
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.28526881
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91559786 eV
energy without entropy = -168.92719369 energy(sigma->0) = -168.91946314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1823050E-03 (-0.8858639E-06)
number of electron 85.9999956 magnetization
augmentation part 10.5385473 magnetization
Broyden mixing:
rms(total) = 0.17247E-03 rms(broyden)= 0.17223E-03
rms(prec ) = 0.32874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0679
8.1423 5.4287 2.8682 2.5212 2.0522 0.5438 1.4432 1.4432 1.1955 1.1955
1.3464 1.0297 1.0297 0.9108 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.67682499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85049145
PAW double counting = 7558.75088432 -7609.98999627
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.27391201
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91578017 eV
energy without entropy = -168.92737599 energy(sigma->0) = -168.91964544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1007162E-03 (-0.3432129E-06)
number of electron 85.9999956 magnetization
augmentation part 10.5385580 magnetization
Broyden mixing:
rms(total) = 0.14139E-03 rms(broyden)= 0.14126E-03
rms(prec ) = 0.22324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0961
8.2197 5.7904 3.2748 2.3587 2.3587 1.9972 1.5522 0.5438 1.2101 1.2101
1.0424 1.0424 1.1026 1.1026 0.9567 0.9567 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.67473880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.84999640
PAW double counting = 7558.76976883 -7610.00946333
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.27502132
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91588088 eV
energy without entropy = -168.92747671 energy(sigma->0) = -168.91974616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.4217587E-04 (-0.1787307E-06)
number of electron 85.9999956 magnetization
augmentation part 10.5385679 magnetization
Broyden mixing:
rms(total) = 0.57801E-04 rms(broyden)= 0.57707E-04
rms(prec ) = 0.11289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1310
8.3426 6.2069 3.8382 2.6503 2.4819 1.9387 1.6120 0.5438 1.2496 1.2496
1.0405 1.0405 1.1613 1.1613 0.9815 0.9815 0.9693 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.69474498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85024247
PAW double counting = 7558.78760636 -7610.02724801
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.25535624
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91592306 eV
energy without entropy = -168.92751889 energy(sigma->0) = -168.91978834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1642346E-04 (-0.9805036E-07)
number of electron 85.9999956 magnetization
augmentation part 10.5385642 magnetization
Broyden mixing:
rms(total) = 0.56904E-04 rms(broyden)= 0.56854E-04
rms(prec ) = 0.86031E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1286
8.4306 6.4343 4.1881 2.7482 2.3291 2.0037 1.7647 0.5438 1.4617 1.2309
1.2309 1.1050 1.1050 1.0475 1.0475 0.9711 0.9711 0.9297 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.69931119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85022529
PAW double counting = 7558.81594388 -7610.05563170
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.25074310
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91593948 eV
energy without entropy = -168.92753531 energy(sigma->0) = -168.91980476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.6579168E-05 (-0.3010498E-07)
number of electron 85.9999956 magnetization
augmentation part 10.5385642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5854.23219073
-Hartree energ DENC = -9834.69811533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.85006761
PAW double counting = 7558.78780984 -7610.02745846
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1161.25182706
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.91594606 eV
energy without entropy = -168.92754189 energy(sigma->0) = -168.91981134
--------------------------------------------------------------------------------------------------------
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)
1-111.1471 2 -73.1172 3 -72.8892 4 -72.2965 5 -58.9047
6 -58.7989 7 -58.7007 8 -58.6671 9 -58.3283 10 -58.1237
11 -41.9078 12 -41.6155 13 -41.7766 14 -41.7008 15 -41.8027
16 -41.5515 17 -44.7269 18 -47.3454 19 -45.0237 20 -42.0963
21 -41.6384 22 -41.7237 23 -41.5824 24 -41.7385 25 -41.5478
26 -41.4208 27 -41.4780 28 -41.0357 29 -40.8044 30 -41.0664
31 -41.2965 32 -79.9835 33 -79.4937
E-fermi : -3.7742 XC(G=0): -1.1342 alpha+bet : -0.5787
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1877 2.00000
2 -25.9652 2.00000
3 -25.7664 2.00000
4 -25.6197 2.00000
5 -25.5719 2.00000
6 -25.4990 2.00000
7 -23.7412 2.00000
8 -22.2544 2.00000
9 -22.1014 2.00000
10 -21.3418 2.00000
11 -17.4392 2.00000
12 -17.3675 2.00000
13 -16.7146 2.00000
14 -15.1412 2.00000
15 -14.7326 2.00000
16 -13.8851 2.00000
17 -12.8034 2.00000
18 -12.0792 2.00000
19 -11.4889 2.00000
20 -11.2511 2.00000
21 -10.9627 2.00000
22 -10.8640 2.00000
23 -10.8278 2.00000
24 -10.8089 2.00000
25 -10.4275 2.00000
26 -10.2155 2.00000
27 -10.0116 2.00000
28 -9.5032 2.00000
29 -9.2550 2.00000
30 -9.1280 2.00000
31 -8.9930 2.00000
32 -8.8490 2.00000
33 -8.7381 2.00000
34 -8.5545 2.00000
35 -8.0872 2.00000
36 -7.7344 2.00000
37 -7.6829 2.00000
38 -6.9131 2.00000
39 -6.3125 2.00000
40 -6.1287 2.00000
41 -5.0222 2.00000
42 -4.7122 2.00000
43 -3.9426 2.00000
44 -2.9049 -0.00000
45 -0.6243 -0.00000
46 -0.2990 -0.00000
47 -0.1549 -0.00000
48 0.1667 -0.00000
49 0.3308 -0.00000
50 0.3920 -0.00000
51 0.5000 -0.00000
52 0.5464 -0.00000
53 0.6599 -0.00000
54 0.7390 -0.00000
55 0.8351 -0.00000
56 0.9134 -0.00000
57 1.0075 -0.00000
58 1.0914 -0.00000
59 1.1631 -0.00000
60 1.2018 -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
-25.223 -0.010 0.001 -0.023 -0.005 7.665 0.005 -0.001
-0.010 -25.172 -0.007 0.001 0.014 0.005 7.641 0.003
0.001 -0.007 -25.139 -0.000 -0.008 -0.001 0.003 7.626
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7.665 0.005 -0.001 0.011 0.002 2.371 -0.002 -0.001
0.005 7.641 0.003 0.000 -0.006 -0.002 2.382 -0.002
-0.001 0.003 7.626 0.000 0.003 -0.001 -0.002 2.389
0.011 0.000 0.000 7.635 0.001 -0.004 0.001 -0.000
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0.000 -0.000 0.004 0.003 -0.007 0.014 0.001 -0.003
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.30930 9.30930 9.30930
Ewald 1371.09875 2053.21914 2429.90955 871.41521 -84.46717 -177.35672
Hartree 2773.45585 3454.77277 3606.47347 650.63766 3.67946 -128.62048
E(xc) -353.00927 -352.88468 -352.25726 0.73098 -0.20855 -0.21541
Local -5142.96110 -6492.32900 -6991.59474 -1501.37479 79.65464 293.06008
n-local -111.36941 -116.07133 -109.70081 2.72687 -3.82186 0.16868
augment 199.86879 199.40358 196.56217 -1.16914 0.13024 0.72621
Kinetic 1258.90871 1251.50992 1224.60759 -17.18897 3.42316 10.72116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3016205 6.9297036 13.3092711 5.7778332 -1.6100839 -1.5164850
in kB 2.5167811 3.2896634 6.3181667 2.7428484 -0.7643377 -0.7199046
external PRESSURE = 4.0415370 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
-----------------------------------------------------------------------------------------------
-.190E+02 0.824E+02 -.939E+01 0.218E+02 -.859E+02 0.670E+01 -.217E+01 0.159E+01 0.176E+01 -.157E-03 -.499E-03 0.104E-03
-.549E+02 -.225E+03 0.604E+02 0.468E+02 0.231E+03 -.455E+02 0.745E+01 -.572E+01 -.150E+02 -.781E-04 -.955E-04 0.305E-04
-.119E+03 0.415E+02 -.185E+03 0.130E+03 -.513E+02 0.175E+03 -.100E+02 0.104E+02 0.953E+01 -.459E-04 -.974E-04 -.323E-04
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-.249E+03 -.117E+03 0.564E+02 0.252E+03 0.117E+03 -.570E+02 -.334E+01 -.511E+00 0.872E+00 0.744E-04 -.382E-04 0.543E-04
0.744E+02 -.155E+03 0.218E+03 -.760E+02 0.155E+03 -.221E+03 0.176E+01 -.997E+00 0.310E+01 -.106E-03 -.418E-04 0.330E-04
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0.286E+02 0.239E+03 -.940E+01 -.309E+02 -.241E+03 0.972E+01 0.175E+01 0.233E+01 -.385E+00 -.308E-04 0.555E-04 0.923E-04
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-.482E+02 -.834E+02 0.177E+02 0.496E+02 0.896E+02 -.186E+02 -.121E+01 -.550E+01 0.886E+00 0.207E-04 -.594E-05 0.153E-04
0.185E+01 -.877E+02 0.416E+02 -.977E+00 0.937E+02 -.427E+02 -.767E+00 -.549E+01 0.112E+01 -.245E-04 -.195E-04 0.103E-04
0.772E+02 -.286E+02 0.375E+02 -.837E+02 0.277E+02 -.368E+02 0.585E+01 0.783E+00 -.616E+00 -.348E-04 -.727E-05 0.476E-05
-.933E+01 0.534E+01 0.910E+02 0.111E+02 -.829E+01 -.958E+02 -.157E+01 0.270E+01 0.455E+01 -.219E-04 -.841E-05 0.137E-04
0.922E+02 -.656E+02 -.804E+02 -.970E+02 0.707E+02 0.888E+02 0.406E+01 -.430E+01 -.694E+01 -.234E-04 0.343E-04 0.519E-04
0.318E+02 0.158E+02 0.123E+03 -.304E+02 -.153E+02 -.152E+03 -.119E+01 -.153E+01 0.139E+02 0.187E-04 0.183E-04 0.216E-04
0.212E+02 -.491E+02 0.622E+01 -.148E+02 0.672E+02 -.249E+01 -.413E+01 -.109E+02 -.596E+00 0.113E-04 -.240E-04 0.397E-05
-.671E+02 -.557E+02 0.187E+01 0.717E+02 0.592E+02 -.702E+01 -.366E+01 -.269E+01 0.423E+01 0.126E-04 -.480E-05 -.140E-05
0.218E+02 -.741E+02 -.563E+02 -.260E+02 0.789E+02 0.588E+02 0.334E+01 -.413E+01 -.228E+01 -.124E-04 0.166E-05 -.124E-04
-.614E+02 -.179E+01 -.750E+02 0.655E+02 -.283E+00 0.800E+02 -.347E+01 0.158E+01 -.441E+01 0.152E-04 -.116E-04 -.175E-04
-.291E+02 0.401E+02 -.827E+02 0.328E+02 -.426E+02 0.876E+02 -.329E+01 0.200E+01 -.430E+01 0.626E-05 -.260E-04 -.274E-04
0.427E+02 0.715E+02 -.255E+02 -.458E+02 -.765E+02 0.232E+02 0.277E+01 0.447E+01 0.240E+01 0.551E-05 -.116E-04 -.108E-04
0.597E+02 -.276E+02 -.696E+02 -.643E+02 0.315E+02 0.725E+02 0.383E+01 -.338E+01 -.256E+01 -.165E-04 0.348E-06 -.208E-04
-.537E+02 -.326E+02 0.473E+02 0.567E+02 0.384E+02 -.480E+02 -.269E+01 -.513E+01 0.650E+00 0.536E-05 0.202E-05 0.142E-04
-.618E+02 0.548E+02 0.450E+02 0.659E+02 -.592E+02 -.466E+02 -.376E+01 0.387E+01 0.138E+01 0.334E-05 0.398E-05 -.310E-05
0.330E+02 0.170E+02 0.788E+02 -.370E+02 -.174E+02 -.825E+02 0.401E+01 0.245E+00 0.344E+01 -.767E-05 -.244E-05 0.583E-05
0.541E+02 0.501E+02 0.401E+02 -.589E+02 -.508E+02 -.430E+02 0.457E+01 0.449E+00 0.285E+01 0.126E-04 0.271E-04 0.224E-04
0.133E+02 0.534E+02 -.629E+02 -.149E+02 -.541E+02 0.689E+02 0.141E+01 0.630E+00 -.559E+01 0.722E-05 0.270E-04 0.158E-04
-.378E+02 0.822E+02 0.125E+02 0.415E+02 -.867E+02 -.139E+02 -.334E+01 0.418E+01 0.118E+01 -.119E-04 0.319E-04 0.224E-04
0.405E+03 -.125E+03 0.348E+02 -.409E+03 0.110E+03 -.685E+02 0.436E+01 0.142E+02 0.323E+02 0.111E-03 -.306E-04 0.613E-05
0.278E+03 0.233E+03 -.278E+02 -.299E+03 -.279E+03 0.804E+02 0.179E+02 0.390E+02 -.411E+02 0.147E-03 0.439E-04 0.124E-03
-----------------------------------------------------------------------------------------------
0.169E+01 -.304E+02 0.224E+02 -.171E-12 0.227E-12 -.227E-12 -.170E+01 0.304E+02 -.225E+02 -.200E-03 -.719E-03 0.574E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.03009 7.89678 7.65964 0.681683 -1.941397 -0.931493
8.80808 9.42172 6.57803 -0.596743 0.353225 -0.087805
8.66528 7.86965 9.59062 0.592348 0.579107 -0.640899
9.01824 5.57122 6.47949 0.458791 1.102275 1.377781
10.21906 9.58844 6.45698 0.477620 -0.191069 0.245133
8.10366 9.80352 5.36567 0.126420 -0.144678 0.127170
9.34763 8.99384 10.16671 -0.154317 -0.294667 -0.157900
7.86460 7.21681 10.54714 -0.512216 -0.792713 0.080632
9.40520 5.75705 5.11683 -0.845376 0.315163 -0.009030
8.33859 4.32759 6.68814 -0.550911 0.518087 -0.056251
10.73133 9.28182 7.37597 0.173506 -0.055828 0.047985
10.64736 9.03808 5.61303 0.271948 -0.293422 -0.296744
10.44358 10.63881 6.28587 0.187385 0.632708 -0.049808
8.26389 10.86188 5.15804 0.107582 0.516196 -0.007101
7.04075 9.65053 5.48615 -0.640622 -0.076522 0.060863
8.42769 9.25859 4.46892 0.174672 -0.249830 -0.217641
5.63749 8.60786 8.23764 -0.747367 0.761335 1.375238
5.30983 5.87885 6.20254 0.200232 -0.987273 -14.744501
5.55772 6.61189 7.05979 2.306573 7.225289 3.131350
9.96293 9.44648 9.43636 0.952805 0.813692 -0.924464
8.70815 9.75604 10.58520 -0.806929 0.685461 0.267230
9.98412 8.68656 10.98079 0.619212 -0.493170 0.656301
8.48632 6.84497 11.35124 0.454990 -0.486079 0.589030
7.34438 6.38446 10.08261 -0.338616 -0.494468 0.061022
7.13886 7.86586 11.02012 -0.781826 0.536781 0.350256
9.89756 6.71000 4.99561 0.310627 0.645091 -0.144997
10.13343 4.98892 4.84908 0.295573 -0.499043 -0.153390
8.56773 5.70175 4.39256 -0.030494 -0.097643 -0.254123
7.41655 4.22473 6.08882 -0.156328 -0.252789 -0.092904
8.07866 4.21120 7.73433 -0.209085 -0.055079 0.479634
9.01313 3.50013 6.43614 0.291080 -0.248670 -0.251125
6.03641 8.16347 7.50894 0.722468 -0.079079 -1.383888
5.24130 5.79378 7.01481 -3.034687 -6.950992 11.554439
-----------------------------------------------------------------------------------
total drift: -0.010230 -0.002457 -0.031371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -168.9159460625 eV
energy without entropy= -168.9275418891 energy(sigma->0) = -168.91981134
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.3 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.947 0.924 10.050 11.921
2 0.966 2.156 0.023 3.144
3 0.960 2.182 0.024 3.166
4 0.999 2.043 0.023 3.066
5 0.674 1.506 0.038 2.219
6 0.673 1.500 0.036 2.209
7 0.678 1.529 0.039 2.247
8 0.677 1.527 0.041 2.245
9 0.677 1.502 0.038 2.217
10 0.676 1.498 0.037 2.211
11 0.167 0.002 0.000 0.169
12 0.168 0.002 0.000 0.170
13 0.169 0.002 0.000 0.171
14 0.168 0.002 0.000 0.170
15 0.169 0.002 0.000 0.172
16 0.167 0.002 0.000 0.170
17 0.165 0.007 0.001 0.172
18 0.222 0.013 0.001 0.236
19 0.189 0.011 0.001 0.201
20 0.176 0.002 0.000 0.179
21 0.172 0.002 0.000 0.174
22 0.171 0.002 0.000 0.173
23 0.171 0.002 0.000 0.173
24 0.169 0.002 0.000 0.171
25 0.172 0.002 0.000 0.174
26 0.171 0.002 0.000 0.174
27 0.166 0.002 0.000 0.169
28 0.166 0.002 0.000 0.168
29 0.166 0.002 0.000 0.168
30 0.170 0.002 0.000 0.172
31 0.165 0.002 0.000 0.168
32 1.256 2.907 0.010 4.172
33 1.263 3.093 0.028 4.384
--------------------------------------------------
tot 14.07 22.44 10.39 46.89
total amount of memory used by VASP MPI-rank0 235779. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4396. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 513. kBytes
wavefun : 19730. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 54.719
User time (sec): 47.532
System time (sec): 7.187
Elapsed time (sec): 55.097
Maximum memory used (kb): 793696.
Average memory used (kb): N/A
Minor page faults: 224594
Major page faults: 0
Voluntary context switches: 5598