iterations/neb0_image03_iter199_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 05:46:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.458 0.265 0.492- 5 1.64 6 1.64
2 0.531 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.701- 7 1.64 5 1.65
4 0.320 0.613 0.626- 18 0.96 7 1.66
5 0.324 0.237 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.351 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.259 0.504 0.735- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.563 0.657 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.105 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.49
11 0.640 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.110 0.513 0.734- 7 1.50
14 0.317 0.536 0.868- 7 1.49
15 0.436 0.726 0.325- 8 1.49
16 0.664 0.682 0.255- 8 1.49
17 0.611 0.709 0.493- 8 1.50
18 0.259 0.645 0.559- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457792210 0.264653090 0.492381500
0.530841740 0.494490660 0.370021060
0.306222430 0.350473810 0.700678360
0.320150010 0.613369110 0.625691510
0.324134930 0.236905150 0.582397750
0.582684090 0.351072040 0.430764910
0.259470550 0.503780200 0.734696750
0.562519140 0.656699390 0.361897320
0.339793770 0.105199080 0.649252290
0.206233870 0.239532270 0.491073860
0.640478360 0.270295120 0.319858930
0.683323480 0.375733460 0.538211460
0.109697320 0.512637580 0.733687610
0.317338570 0.536348260 0.867633650
0.435634520 0.725627070 0.324963180
0.663867280 0.682067680 0.255489450
0.611378480 0.708577900 0.493424270
0.258525460 0.645056190 0.558933890
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.45779221 0.26465309 0.49238150
0.53084174 0.49449066 0.37002106
0.30622243 0.35047381 0.70067836
0.32015001 0.61336911 0.62569151
0.32413493 0.23690515 0.58239775
0.58268409 0.35107204 0.43076491
0.25947055 0.50378020 0.73469675
0.56251914 0.65669939 0.36189732
0.33979377 0.10519908 0.64925229
0.20623387 0.23953227 0.49107386
0.64047836 0.27029512 0.31985893
0.68332348 0.37573346 0.53821146
0.10969732 0.51263758 0.73368761
0.31733857 0.53634826 0.86763365
0.43563452 0.72562707 0.32496318
0.66386728 0.68206768 0.25548945
0.61137848 0.70857790 0.49342427
0.25852546 0.64505619 0.55893389
position of ions in cartesian coordinates (Angst):
4.57792210 2.64653090 4.92381500
5.30841740 4.94490660 3.70021060
3.06222430 3.50473810 7.00678360
3.20150010 6.13369110 6.25691510
3.24134930 2.36905150 5.82397750
5.82684090 3.51072040 4.30764910
2.59470550 5.03780200 7.34696750
5.62519140 6.56699390 3.61897320
3.39793770 1.05199080 6.49252290
2.06233870 2.39532270 4.91073860
6.40478360 2.70295120 3.19858930
6.83323480 3.75733460 5.38211460
1.09697320 5.12637580 7.33687610
3.17338570 5.36348260 8.67633650
4.35634520 7.25627070 3.24963180
6.63867280 6.82067680 2.55489450
6.11378480 7.08577900 4.93424270
2.58525460 6.45056190 5.58933890
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636246E+03 (-0.1432382E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2656.24610368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78484428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00313815
eigenvalues EBANDS = -274.04103255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.62456142 eV
energy without entropy = 363.62142327 energy(sigma->0) = 363.62351537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3637409E+03 (-0.3538448E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2656.24610368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78484428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158874
eigenvalues EBANDS = -637.78042314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.11637858 eV
energy without entropy = -0.11796732 energy(sigma->0) = -0.11690816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9592946E+02 (-0.9561919E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2656.24610368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78484428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02451805
eigenvalues EBANDS = -733.73281734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04584347 eV
energy without entropy = -96.07036152 energy(sigma->0) = -96.05401615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4213252E+01 (-0.4201394E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2656.24610368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78484428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02837694
eigenvalues EBANDS = -737.94992842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25909566 eV
energy without entropy = -100.28747260 energy(sigma->0) = -100.26855464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8346741E-01 (-0.8343185E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6722143 magnetization
Broyden mixing:
rms(total) = 0.22185E+01 rms(broyden)= 0.22175E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2656.24610368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78484428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02812609
eigenvalues EBANDS = -738.03314497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34256307 eV
energy without entropy = -100.37068916 energy(sigma->0) = -100.35193843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8626644E+01 (-0.3103486E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1090733 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11670E+01
rms(prec ) = 0.13023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2759.61773397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54291719
PAW double counting = 3099.12004305 -3037.52947408
entropy T*S EENTRO = 0.02825386
eigenvalues EBANDS = -631.29397372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71591924 eV
energy without entropy = -91.74417311 energy(sigma->0) = -91.72533720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8357133E+00 (-0.1815014E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0225130 magnetization
Broyden mixing:
rms(total) = 0.48325E+00 rms(broyden)= 0.48318E+00
rms(prec ) = 0.59189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1373 1.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2786.15033817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64028609
PAW double counting = 4714.13701904 -4652.65292198
entropy T*S EENTRO = 0.02757109
eigenvalues EBANDS = -605.91587046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88020597 eV
energy without entropy = -90.90777706 energy(sigma->0) = -90.88939634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3934884E+00 (-0.5599848E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0447981 magnetization
Broyden mixing:
rms(total) = 0.16949E+00 rms(broyden)= 0.16947E+00
rms(prec ) = 0.23399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.1803 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2801.52168321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88923078
PAW double counting = 5422.87432254 -5361.39339596
entropy T*S EENTRO = 0.02571672
eigenvalues EBANDS = -591.39495686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48671758 eV
energy without entropy = -90.51243430 energy(sigma->0) = -90.49528982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9513744E-01 (-0.1280739E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0483168 magnetization
Broyden mixing:
rms(total) = 0.44165E-01 rms(broyden)= 0.44142E-01
rms(prec ) = 0.90522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.3562 1.1158 1.1158 1.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2817.65589870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91426570
PAW double counting = 5717.16886006 -5655.74151107
entropy T*S EENTRO = 0.02439425
eigenvalues EBANDS = -576.13573880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39158014 eV
energy without entropy = -90.41597439 energy(sigma->0) = -90.39971156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7734340E-02 (-0.4199926E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0395194 magnetization
Broyden mixing:
rms(total) = 0.33278E-01 rms(broyden)= 0.33265E-01
rms(prec ) = 0.61392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.0540 2.0540 0.9368 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2825.18927185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23957587
PAW double counting = 5753.98590148 -5692.57195284
entropy T*S EENTRO = 0.02412732
eigenvalues EBANDS = -568.90627420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38384580 eV
energy without entropy = -90.40797313 energy(sigma->0) = -90.39188824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3842992E-02 (-0.1001515E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0434565 magnetization
Broyden mixing:
rms(total) = 0.13940E-01 rms(broyden)= 0.13926E-01
rms(prec ) = 0.37405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.5903 2.1474 1.0365 1.0365 1.0638 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2827.03573007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22083400
PAW double counting = 5708.64681300 -5647.20167167
entropy T*S EENTRO = 0.02466949
eigenvalues EBANDS = -567.07665197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38768880 eV
energy without entropy = -90.41235829 energy(sigma->0) = -90.39591196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2218736E-02 (-0.4231050E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0420691 magnetization
Broyden mixing:
rms(total) = 0.11263E-01 rms(broyden)= 0.11262E-01
rms(prec ) = 0.24889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
2.7536 2.7536 1.2029 1.2029 0.9555 1.0537 1.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2830.31492558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33286094
PAW double counting = 5713.88223935 -5652.43358161
entropy T*S EENTRO = 0.02416152
eigenvalues EBANDS = -563.91471057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38990753 eV
energy without entropy = -90.41406905 energy(sigma->0) = -90.39796137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.4759163E-02 (-0.3192000E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0431739 magnetization
Broyden mixing:
rms(total) = 0.90470E-02 rms(broyden)= 0.90416E-02
rms(prec ) = 0.15588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
3.2271 2.2593 2.2593 0.9272 1.1269 1.1269 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2831.76640924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32162151
PAW double counting = 5690.70079841 -5629.23646179
entropy T*S EENTRO = 0.02355795
eigenvalues EBANDS = -562.47182196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39466670 eV
energy without entropy = -90.41822465 energy(sigma->0) = -90.40251935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3577330E-02 (-0.9384521E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0415833 magnetization
Broyden mixing:
rms(total) = 0.38799E-02 rms(broyden)= 0.38783E-02
rms(prec ) = 0.78092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
4.7189 2.6823 2.2286 1.1463 1.1463 1.1678 0.9221 1.0322 1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.01889221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36332388
PAW double counting = 5705.01319303 -5643.55085134
entropy T*S EENTRO = 0.02355593
eigenvalues EBANDS = -561.26262173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39824403 eV
energy without entropy = -90.42179996 energy(sigma->0) = -90.40609600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2269727E-02 (-0.4829532E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0415164 magnetization
Broyden mixing:
rms(total) = 0.25656E-02 rms(broyden)= 0.25633E-02
rms(prec ) = 0.47641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
5.5255 2.6964 2.2745 1.5656 1.0226 1.0226 0.9314 1.0063 1.1329 1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.32394832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35517227
PAW double counting = 5698.03385875 -5636.57032067
entropy T*S EENTRO = 0.02354777
eigenvalues EBANDS = -560.95287197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40051375 eV
energy without entropy = -90.42406153 energy(sigma->0) = -90.40836301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1508354E-02 (-0.1377102E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0418586 magnetization
Broyden mixing:
rms(total) = 0.10349E-02 rms(broyden)= 0.10344E-02
rms(prec ) = 0.24483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
6.2495 3.1876 2.5833 1.9127 1.0328 1.0328 1.3939 1.1354 1.1354 0.9662
0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.34865819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34932981
PAW double counting = 5698.77937099 -5637.31578584
entropy T*S EENTRO = 0.02344126
eigenvalues EBANDS = -560.92376854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40202211 eV
energy without entropy = -90.42546336 energy(sigma->0) = -90.40983586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.9507607E-03 (-0.1854300E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0418267 magnetization
Broyden mixing:
rms(total) = 0.16163E-02 rms(broyden)= 0.16153E-02
rms(prec ) = 0.21842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
6.6810 3.3255 2.5341 2.1470 1.0293 1.0293 1.1339 1.1339 1.1620 1.1620
0.9247 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.38233828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34684444
PAW double counting = 5699.98489265 -5638.52200453
entropy T*S EENTRO = 0.02332022
eigenvalues EBANDS = -560.88773578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40297287 eV
energy without entropy = -90.42629309 energy(sigma->0) = -90.41074627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1577725E-03 (-0.2080839E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0417275 magnetization
Broyden mixing:
rms(total) = 0.84901E-03 rms(broyden)= 0.84882E-03
rms(prec ) = 0.11908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9097
6.9887 3.6137 2.5849 2.1113 1.0642 1.0642 1.2512 1.1208 1.1208 0.9542
0.9050 1.0234 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.35423720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34539520
PAW double counting = 5699.42075992 -5637.95763363
entropy T*S EENTRO = 0.02335053
eigenvalues EBANDS = -560.91481387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40313064 eV
energy without entropy = -90.42648117 energy(sigma->0) = -90.41091415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7454832E-04 (-0.2793199E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0417919 magnetization
Broyden mixing:
rms(total) = 0.55161E-03 rms(broyden)= 0.55059E-03
rms(prec ) = 0.78605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.2651 3.9114 2.5737 2.2751 1.6886 1.1298 1.1298 0.9243 0.9856 0.9856
1.0367 1.0367 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.34368143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34515340
PAW double counting = 5699.46935920 -5638.00597379
entropy T*S EENTRO = 0.02337392
eigenvalues EBANDS = -560.92548491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40320519 eV
energy without entropy = -90.42657910 energy(sigma->0) = -90.41099649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.9655410E-04 (-0.1105325E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0417482 magnetization
Broyden mixing:
rms(total) = 0.17146E-03 rms(broyden)= 0.17119E-03
rms(prec ) = 0.30451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
7.6444 4.5968 2.8052 2.5004 2.0153 1.0160 1.0160 1.0219 1.0219 1.2635
1.1269 1.1269 1.0554 0.9395 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.33347810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34490641
PAW double counting = 5699.31216484 -5637.84880932
entropy T*S EENTRO = 0.02334233
eigenvalues EBANDS = -560.93547631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40330174 eV
energy without entropy = -90.42664407 energy(sigma->0) = -90.41108252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3785722E-04 (-0.5123414E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0417380 magnetization
Broyden mixing:
rms(total) = 0.16418E-03 rms(broyden)= 0.16412E-03
rms(prec ) = 0.23247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.7054 4.7352 2.6746 2.6746 1.8548 1.8548 1.0611 1.0611 1.0400 1.0400
1.1379 1.1379 1.0387 0.9117 0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.32737257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34478155
PAW double counting = 5699.11425340 -5637.65072379
entropy T*S EENTRO = 0.02333659
eigenvalues EBANDS = -560.94166321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40333960 eV
energy without entropy = -90.42667619 energy(sigma->0) = -90.41111846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1241930E-04 (-0.2843234E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0417861 magnetization
Broyden mixing:
rms(total) = 0.23665E-03 rms(broyden)= 0.23656E-03
rms(prec ) = 0.30651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
7.7858 4.8733 2.9221 2.5781 2.0435 1.6840 1.0626 1.0626 1.0395 1.0395
1.0765 1.0765 1.1166 1.1166 1.0218 0.9456 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.32336513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34447203
PAW double counting = 5698.88484339 -5637.42118158
entropy T*S EENTRO = 0.02333170
eigenvalues EBANDS = -560.94550084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40335202 eV
energy without entropy = -90.42668372 energy(sigma->0) = -90.41112925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2645822E-05 (-0.7889928E-07)
number of electron 50.0000013 magnetization
augmentation part 2.0417861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.39889722
-Hartree energ DENC = -2833.32779667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34473662
PAW double counting = 5698.98996646 -5637.52637708
entropy T*S EENTRO = 0.02332473
eigenvalues EBANDS = -560.94125714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40335466 eV
energy without entropy = -90.42667940 energy(sigma->0) = -90.41112957
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6979 2 -79.6042 3 -79.5877 4 -79.6522 5 -93.1080
6 -93.0950 7 -92.9391 8 -92.6948 9 -39.6553 10 -39.6422
11 -39.5877 12 -39.6433 13 -39.5145 14 -39.5125 15 -39.6664
16 -39.6424 17 -39.6056 18 -44.1073
E-fermi : -5.7821 XC(G=0): -2.6703 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2290 2.00000
2 -23.9872 2.00000
3 -23.6136 2.00000
4 -23.3112 2.00000
5 -14.0790 2.00000
6 -13.2889 2.00000
7 -12.5147 2.00000
8 -11.5294 2.00000
9 -10.4603 2.00000
10 -9.8608 2.00000
11 -9.4299 2.00000
12 -9.1591 2.00000
13 -8.9904 2.00000
14 -8.7530 2.00000
15 -8.2342 2.00000
16 -8.0566 2.00000
17 -7.8563 2.00000
18 -7.5884 2.00000
19 -7.2263 2.00000
20 -6.8170 2.00000
21 -6.6768 2.00000
22 -6.4222 2.00006
23 -6.3501 2.00044
24 -6.0925 2.05059
25 -5.9290 1.94271
26 -0.0930 0.00000
27 0.1741 0.00000
28 0.6046 0.00000
29 0.6415 0.00000
30 0.7121 0.00000
31 1.1142 0.00000
32 1.4695 0.00000
33 1.5388 0.00000
34 1.6492 0.00000
35 1.6686 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2294 2.00000
2 -23.9877 2.00000
3 -23.6140 2.00000
4 -23.3117 2.00000
5 -14.0792 2.00000
6 -13.2892 2.00000
7 -12.5151 2.00000
8 -11.5300 2.00000
9 -10.4591 2.00000
10 -9.8620 2.00000
11 -9.4317 2.00000
12 -9.1587 2.00000
13 -8.9900 2.00000
14 -8.7539 2.00000
15 -8.2349 2.00000
16 -8.0569 2.00000
17 -7.8570 2.00000
18 -7.5884 2.00000
19 -7.2280 2.00000
20 -6.8187 2.00000
21 -6.6773 2.00000
22 -6.4236 2.00006
23 -6.3518 2.00043
24 -6.0871 2.05304
25 -5.9356 1.96236
26 0.0309 0.00000
27 0.2670 0.00000
28 0.5158 0.00000
29 0.6160 0.00000
30 0.7326 0.00000
31 0.9624 0.00000
32 1.2423 0.00000
33 1.4690 0.00000
34 1.6746 0.00000
35 1.7570 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -23.9878 2.00000
3 -23.6140 2.00000
4 -23.3116 2.00000
5 -14.0789 2.00000
6 -13.2891 2.00000
7 -12.5159 2.00000
8 -11.5300 2.00000
9 -10.4578 2.00000
10 -9.8624 2.00000
11 -9.4329 2.00000
12 -9.1601 2.00000
13 -8.9894 2.00000
14 -8.7503 2.00000
15 -8.2349 2.00000
16 -8.0613 2.00000
17 -7.8579 2.00000
18 -7.5910 2.00000
19 -7.2259 2.00000
20 -6.8202 2.00000
21 -6.6762 2.00000
22 -6.4240 2.00006
23 -6.3450 2.00051
24 -6.0948 2.04950
25 -5.9268 1.93543
26 -0.0613 0.00000
27 0.2521 0.00000
28 0.5142 0.00000
29 0.6436 0.00000
30 0.9143 0.00000
31 1.0326 0.00000
32 1.1154 0.00000
33 1.5636 0.00000
34 1.6017 0.00000
35 1.6840 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -23.9878 2.00000
3 -23.6140 2.00000
4 -23.3116 2.00000
5 -14.0793 2.00000
6 -13.2890 2.00000
7 -12.5154 2.00000
8 -11.5300 2.00000
9 -10.4603 2.00000
10 -9.8612 2.00000
11 -9.4307 2.00000
12 -9.1605 2.00000
13 -8.9892 2.00000
14 -8.7548 2.00000
15 -8.2329 2.00000
16 -8.0579 2.00000
17 -7.8565 2.00000
18 -7.5900 2.00000
19 -7.2288 2.00000
20 -6.8166 2.00000
21 -6.6764 2.00000
22 -6.4229 2.00006
23 -6.3511 2.00043
24 -6.0939 2.04995
25 -5.9296 1.94443
26 -0.0589 0.00000
27 0.2042 0.00000
28 0.5310 0.00000
29 0.6647 0.00000
30 0.8004 0.00000
31 1.0834 0.00000
32 1.2728 0.00000
33 1.5045 0.00000
34 1.5194 0.00000
35 1.7597 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -23.9877 2.00000
3 -23.6140 2.00000
4 -23.3117 2.00000
5 -14.0789 2.00000
6 -13.2891 2.00000
7 -12.5160 2.00000
8 -11.5302 2.00000
9 -10.4564 2.00000
10 -9.8630 2.00000
11 -9.4343 2.00000
12 -9.1591 2.00000
13 -8.9884 2.00000
14 -8.7509 2.00000
15 -8.2351 2.00000
16 -8.0610 2.00000
17 -7.8581 2.00000
18 -7.5902 2.00000
19 -7.2268 2.00000
20 -6.8210 2.00000
21 -6.6757 2.00000
22 -6.4243 2.00005
23 -6.3463 2.00049
24 -6.0887 2.05234
25 -5.9325 1.95340
26 0.0560 0.00000
27 0.3056 0.00000
28 0.5089 0.00000
29 0.6735 0.00000
30 0.8064 0.00000
31 0.9995 0.00000
32 1.1954 0.00000
33 1.3315 0.00000
34 1.4288 0.00000
35 1.6824 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -23.9876 2.00000
3 -23.6141 2.00000
4 -23.3117 2.00000
5 -14.0790 2.00000
6 -13.2889 2.00000
7 -12.5162 2.00000
8 -11.5299 2.00000
9 -10.4575 2.00000
10 -9.8623 2.00000
11 -9.4332 2.00000
12 -9.1611 2.00000
13 -8.9873 2.00000
14 -8.7517 2.00000
15 -8.2331 2.00000
16 -8.0620 2.00000
17 -7.8573 2.00000
18 -7.5918 2.00000
19 -7.2277 2.00000
20 -6.8191 2.00000
21 -6.6750 2.00000
22 -6.4241 2.00006
23 -6.3453 2.00050
24 -6.0955 2.04922
25 -5.9265 1.93443
26 -0.0555 0.00000
27 0.2528 0.00000
28 0.6161 0.00000
29 0.6612 0.00000
30 0.8459 0.00000
31 1.0329 0.00000
32 1.2621 0.00000
33 1.3656 0.00000
34 1.5425 0.00000
35 1.6452 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2294 2.00000
2 -23.9877 2.00000
3 -23.6140 2.00000
4 -23.3117 2.00000
5 -14.0793 2.00000
6 -13.2890 2.00000
7 -12.5154 2.00000
8 -11.5300 2.00000
9 -10.4589 2.00000
10 -9.8618 2.00000
11 -9.4319 2.00000
12 -9.1595 2.00000
13 -8.9883 2.00000
14 -8.7552 2.00000
15 -8.2331 2.00000
16 -8.0577 2.00000
17 -7.8566 2.00000
18 -7.5891 2.00000
19 -7.2297 2.00000
20 -6.8175 2.00000
21 -6.6762 2.00000
22 -6.4236 2.00006
23 -6.3523 2.00042
24 -6.0876 2.05285
25 -5.9355 1.96216
26 0.0304 0.00000
27 0.2736 0.00000
28 0.5862 0.00000
29 0.6425 0.00000
30 0.7887 0.00000
31 1.0486 0.00000
32 1.2318 0.00000
33 1.3613 0.00000
34 1.4727 0.00000
35 1.7107 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2290 2.00000
2 -23.9874 2.00000
3 -23.6137 2.00000
4 -23.3112 2.00000
5 -14.0789 2.00000
6 -13.2886 2.00000
7 -12.5160 2.00000
8 -11.5297 2.00000
9 -10.4558 2.00000
10 -9.8627 2.00000
11 -9.4343 2.00000
12 -9.1598 2.00000
13 -8.9863 2.00000
14 -8.7516 2.00000
15 -8.2328 2.00000
16 -8.0613 2.00000
17 -7.8573 2.00000
18 -7.5904 2.00000
19 -7.2280 2.00000
20 -6.8194 2.00000
21 -6.6742 2.00000
22 -6.4240 2.00006
23 -6.3461 2.00049
24 -6.0887 2.05234
25 -5.9317 1.95108
26 0.0512 0.00000
27 0.2941 0.00000
28 0.5359 0.00000
29 0.7230 0.00000
30 0.8978 0.00000
31 1.0856 0.00000
32 1.2099 0.00000
33 1.3292 0.00000
34 1.3941 0.00000
35 1.6574 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
13.684 -16.767 -0.029 -0.014 0.005 0.036 0.018 -0.006
-16.767 20.574 0.037 0.018 -0.006 -0.046 -0.023 0.008
-0.029 0.037 -10.250 0.027 -0.050 12.661 -0.036 0.066
-0.014 0.018 0.027 -10.261 0.067 -0.036 12.675 -0.090
0.005 -0.006 -0.050 0.067 -10.335 0.066 -0.090 12.775
0.036 -0.046 12.661 -0.036 0.066 -15.558 0.049 -0.089
0.018 -0.023 -0.036 12.675 -0.090 0.049 -15.578 0.121
-0.006 0.008 0.066 -0.090 12.775 -0.089 0.121 -15.711
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.099 0.050 -0.018 0.040 0.020 -0.007
0.582 0.140 0.093 0.046 -0.015 0.018 0.009 -0.003
0.099 0.093 2.280 -0.053 0.099 0.284 -0.037 0.068
0.050 0.046 -0.053 2.308 -0.139 -0.037 0.299 -0.093
-0.018 -0.015 0.099 -0.139 2.453 0.068 -0.093 0.399
0.040 0.018 0.284 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.068 -0.093 0.399 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -90.22152 895.25681 56.36153 45.09308 -148.02212 -601.00110
Hartree 669.58245 1351.31997 812.43358 21.98479 -72.39654 -451.11629
E(xc) -204.17360 -203.56078 -204.21596 0.05431 -0.23390 -0.20983
Local -1162.29176 -2806.47006 -1451.45168 -67.35953 208.07345 1049.07055
n-local 15.47054 16.52797 16.98238 -0.42044 -0.39536 0.53124
augment 7.58510 6.85382 7.32464 0.14981 0.66460 -0.22406
Kinetic 753.38378 729.35790 751.75152 0.24411 12.14125 3.02094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1319645 -3.1813119 -3.2809351 -0.2538673 -0.1686359 0.0714328
in kB -5.0179625 -5.0970258 -5.2566398 -0.4067405 -0.2701847 0.1144480
external PRESSURE = -5.1238760 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.392E+02 0.155E+03 0.537E+02 0.412E+02 -.166E+03 -.596E+02 -.189E+01 0.119E+02 0.578E+01 0.196E-03 -.189E-03 0.148E-03
-.132E+02 -.413E+02 0.128E+03 -.317E+01 0.380E+02 -.139E+03 0.165E+02 0.326E+01 0.106E+02 0.642E-03 0.512E-03 0.510E-03
0.472E+02 0.845E+02 -.157E+03 -.409E+02 -.928E+02 0.174E+03 -.617E+01 0.797E+01 -.167E+02 -.277E-03 0.251E-03 0.402E-03
-.132E+02 -.167E+03 -.143E+02 0.506E+02 0.175E+03 0.222E+02 -.372E+02 -.821E+01 -.760E+01 -.963E-04 0.439E-03 0.465E-03
0.974E+02 0.145E+03 0.465E+01 -.998E+02 -.147E+03 -.518E+01 0.230E+01 0.277E+01 0.701E+00 -.194E-03 0.243E-04 0.338E-03
-.155E+03 0.640E+02 0.319E+02 0.159E+03 -.648E+02 -.321E+02 -.410E+01 0.730E+00 0.198E+00 0.620E-03 -.105E-02 0.555E-03
0.973E+02 -.535E+02 -.134E+03 -.994E+02 0.551E+02 0.136E+03 0.190E+01 -.144E+01 -.194E+01 0.443E-04 0.472E-03 -.123E-03
-.512E+02 -.141E+03 0.460E+02 0.519E+02 0.144E+03 -.461E+02 -.852E+00 -.345E+01 0.227E+00 0.193E-03 0.139E-02 0.461E-04
0.370E+01 0.456E+02 -.205E+02 -.336E+01 -.485E+02 0.219E+02 -.347E+00 0.284E+01 -.145E+01 -.506E-04 -.655E-04 0.375E-04
0.439E+02 0.156E+02 0.274E+02 -.463E+02 -.156E+02 -.293E+02 0.247E+01 -.452E-01 0.193E+01 -.563E-04 0.611E-07 0.344E-04
-.294E+02 0.286E+02 0.354E+02 0.306E+02 -.303E+02 -.377E+02 -.122E+01 0.172E+01 0.237E+01 0.448E-04 -.520E-04 0.464E-04
-.446E+02 0.131E+01 -.268E+02 0.467E+02 -.793E+00 0.290E+02 -.211E+01 -.503E+00 -.226E+01 0.499E-04 -.233E-04 0.352E-04
0.493E+02 -.761E+01 -.129E+02 -.522E+02 0.775E+01 0.129E+02 0.307E+01 -.178E+00 -.956E-02 0.388E-05 0.440E-04 0.385E-04
-.663E+01 -.146E+02 -.471E+02 0.787E+01 0.153E+02 0.499E+02 -.125E+01 -.699E+00 -.287E+01 -.464E-04 0.512E-04 -.239E-04
0.239E+02 -.301E+02 0.204E+02 -.266E+02 0.315E+02 -.211E+02 0.263E+01 -.144E+01 0.781E+00 -.649E-05 0.836E-04 0.218E-04
-.293E+02 -.183E+02 0.300E+02 0.314E+02 0.188E+02 -.323E+02 -.210E+01 -.532E+00 0.223E+01 -.613E-05 0.686E-04 -.661E-05
-.236E+02 -.279E+02 -.240E+02 0.246E+02 0.289E+02 0.267E+02 -.968E+00 -.108E+01 -.274E+01 -.376E-04 0.519E-04 0.933E-05
0.668E+02 -.492E+02 0.642E+02 -.723E+02 0.523E+02 -.705E+02 0.530E+01 -.298E+01 0.601E+01 0.263E-03 -.103E-03 0.390E-03
-----------------------------------------------------------------------------------------------
0.241E+02 -.106E+02 0.475E+01 0.142E-13 0.284E-13 -.284E-13 -.241E+02 0.106E+02 -.475E+01 0.129E-02 0.191E-02 0.292E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57792 2.64653 4.92382 0.121416 0.064973 -0.077301
5.30842 4.94491 3.70021 0.085146 -0.037020 0.033997
3.06222 3.50474 7.00678 0.063803 -0.307584 -0.250931
3.20150 6.13369 6.25692 0.213180 -0.163516 0.310334
3.24135 2.36905 5.82398 -0.040580 0.174364 0.167357
5.82684 3.51072 4.30765 -0.041903 -0.046174 -0.043526
2.59471 5.03780 7.34697 -0.168576 0.198360 0.191040
5.62519 6.56699 3.61897 -0.130685 -0.052052 0.092044
3.39794 1.05199 6.49252 -0.008766 0.005874 -0.002695
2.06234 2.39532 4.91074 -0.008049 0.000312 0.021261
6.40478 2.70295 3.19859 -0.015677 0.025791 0.022043
6.83323 3.75733 5.38211 -0.024399 0.013113 0.011053
1.09697 5.12638 7.33688 0.125348 -0.034813 -0.010637
3.17339 5.36348 8.67634 -0.008611 0.010447 -0.062264
4.35635 7.25627 3.24963 -0.015626 0.015054 0.007071
6.63867 6.82068 2.55489 0.046620 0.014613 0.001318
6.11378 7.08578 4.93424 0.027181 -0.035771 -0.085169
2.58525 6.45056 5.58934 -0.219822 0.154029 -0.324997
-----------------------------------------------------------------------------------
total drift: 0.011916 -0.021189 0.006424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4033546644 eV
energy without entropy= -90.4266793952 energy(sigma->0) = -90.41112957
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.984 0.004 4.220
2 1.235 2.969 0.005 4.209
3 1.237 2.973 0.005 4.214
4 1.246 2.947 0.011 4.204
5 0.670 0.954 0.307 1.932
6 0.669 0.956 0.309 1.933
7 0.674 0.961 0.300 1.935
8 0.687 0.975 0.200 1.862
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.548
User time (sec): 158.704
System time (sec): 0.844
Elapsed time (sec): 159.753
Maximum memory used (kb): 890252.
Average memory used (kb): N/A
Minor page faults: 115093
Major page faults: 0
Voluntary context switches: 3311