./iterations/neb0_image01_iter37_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 2024.09.29 22:11:32
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 0.468 0.241 0.472- 5 1.64 6 1.64
2 0.551 0.476 0.369- 6 1.64 8 1.65
3 0.334 0.379 0.658- 5 1.64 7 1.65
4 0.270 0.645 0.621- 18 0.96 7 1.66
5 0.329 0.250 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.332 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.267 0.515 0.724- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.530 0.639 0.373- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.319 0.125 0.640- 5 1.49
10 0.214 0.260 0.464- 5 1.49
11 0.672 0.253 0.329- 6 1.48
12 0.684 0.352 0.552- 6 1.49
13 0.122 0.492 0.745- 7 1.48
14 0.341 0.539 0.850- 7 1.49
15 0.388 0.674 0.345- 8 1.48
16 0.617 0.705 0.270- 8 1.50
17 0.562 0.689 0.511- 8 1.50
18 0.344 0.707 0.618- 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)
0.467585140 0.241427960 0.472251470
0.551463120 0.475539940 0.368669930
0.333851140 0.379359030 0.658355240
0.270113230 0.644660190 0.620661400
0.328508470 0.249570180 0.558817700
0.598654620 0.331578140 0.431103960
0.266893190 0.515011520 0.723734120
0.529672980 0.639055860 0.373115770
0.318557040 0.125124570 0.639657900
0.214302440 0.260471980 0.464106570
0.672280910 0.253479880 0.328721760
0.683812570 0.351940300 0.551592060
0.122419070 0.492256140 0.745334450
0.341267570 0.538856840 0.850380890
0.388352360 0.673825280 0.345003310
0.616743020 0.704662590 0.270194450
0.561995820 0.688971950 0.511327050
0.343613470 0.706725590 0.618029960
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)
0.46758514 0.24142796 0.47225147
0.55146312 0.47553994 0.36866993
0.33385114 0.37935903 0.65835524
0.27011323 0.64466019 0.62066140
0.32850847 0.24957018 0.55881770
0.59865462 0.33157814 0.43110396
0.26689319 0.51501152 0.72373412
0.52967298 0.63905586 0.37311577
0.31855704 0.12512457 0.63965790
0.21430244 0.26047198 0.46410657
0.67228091 0.25347988 0.32872176
0.68381257 0.35194030 0.55159206
0.12241907 0.49225614 0.74533445
0.34126757 0.53885684 0.85038089
0.38835236 0.67382528 0.34500331
0.61674302 0.70466259 0.27019445
0.56199582 0.68897195 0.51132705
0.34361347 0.70672559 0.61802996
position of ions in cartesian coordinates (Angst):
4.67585140 2.41427960 4.72251470
5.51463120 4.75539940 3.68669930
3.33851140 3.79359030 6.58355240
2.70113230 6.44660190 6.20661400
3.28508470 2.49570180 5.58817700
5.98654620 3.31578140 4.31103960
2.66893190 5.15011520 7.23734120
5.29672980 6.39055860 3.73115770
3.18557040 1.25124570 6.39657900
2.14302440 2.60471980 4.64106570
6.72280910 2.53479880 3.28721760
6.83812570 3.51940300 5.51592060
1.22419070 4.92256140 7.45334450
3.41267570 5.38856840 8.50380890
3.88352360 6.73825280 3.45003310
6.16743020 7.04662590 2.70194450
5.61995820 6.88971950 5.11327050
3.43613470 7.06725590 6.18029960
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1349
Maximum index for augmentation-charges 4067 (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 : 624
total energy-change (2. order) : 0.3667107E+03 (-0.1429925E+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 = 876.79797384
-Hartree energ DENC = -2671.00555457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87874101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00343893
eigenvalues EBANDS = -271.68180989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.71072944 eV
energy without entropy = 366.71416837 energy(sigma->0) = 366.71187575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3635962E+03 (-0.3502488E+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 = 876.79797384
-Hartree energ DENC = -2671.00555457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87874101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00225275
eigenvalues EBANDS = -635.28369975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.11453126 eV
energy without entropy = 3.11227851 energy(sigma->0) = 3.11378034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9877210E+02 (-0.9842648E+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 = 876.79797384
-Hartree energ DENC = -2671.00555457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87874101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02057942
eigenvalues EBANDS = -734.07412992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65757224 eV
energy without entropy = -95.67815166 energy(sigma->0) = -95.66443205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4539876E+01 (-0.4530020E+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 = 876.79797384
-Hartree energ DENC = -2671.00555457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87874101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02602063
eigenvalues EBANDS = -738.61944688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19744799 eV
energy without entropy = -100.22346862 energy(sigma->0) = -100.20612153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9035244E-01 (-0.9029795E-01)
number of electron 50.0000090 magnetization
augmentation part 2.6762297 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2671.00555457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87874101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02557770
eigenvalues EBANDS = -738.70935640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28780043 eV
energy without entropy = -100.31337813 energy(sigma->0) = -100.29632633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8631699E+01 (-0.3110338E+01)
number of electron 50.0000076 magnetization
augmentation part 2.1129789 magnetization
Broyden mixing:
rms(total) = 0.11690E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2774.03315799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64365805
PAW double counting = 3104.64090643 -3043.05971860
entropy T*S EENTRO = 0.01800272
eigenvalues EBANDS = -632.29891690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65610125 eV
energy without entropy = -91.67410398 energy(sigma->0) = -91.66210216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8171537E+00 (-0.1838200E+00)
number of electron 50.0000075 magnetization
augmentation part 2.0256506 magnetization
Broyden mixing:
rms(total) = 0.48325E+00 rms(broyden)= 0.48318E+00
rms(prec ) = 0.58988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.1414 1.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2800.20083382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73255623
PAW double counting = 4729.18291849 -4667.71532860
entropy T*S EENTRO = 0.01667566
eigenvalues EBANDS = -607.28806056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83894757 eV
energy without entropy = -90.85562323 energy(sigma->0) = -90.84450612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3817663E+00 (-0.5612645E-01)
number of electron 50.0000075 magnetization
augmentation part 2.0489106 magnetization
Broyden mixing:
rms(total) = 0.16825E+00 rms(broyden)= 0.16824E+00
rms(prec ) = 0.22924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2059 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2815.17924583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96916579
PAW double counting = 5439.44668747 -5377.98241420
entropy T*S EENTRO = 0.01599115
eigenvalues EBANDS = -593.16049064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45718122 eV
energy without entropy = -90.47317238 energy(sigma->0) = -90.46251161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8653992E-01 (-0.1374402E-01)
number of electron 50.0000075 magnetization
augmentation part 2.0520802 magnetization
Broyden mixing:
rms(total) = 0.42864E-01 rms(broyden)= 0.42841E-01
rms(prec ) = 0.85436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
2.3674 1.1065 1.1065 1.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2831.33242131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00763311
PAW double counting = 5748.78206165 -5687.37466243
entropy T*S EENTRO = 0.01580084
eigenvalues EBANDS = -577.90217819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37064130 eV
energy without entropy = -90.38644214 energy(sigma->0) = -90.37590825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5830425E-02 (-0.4479506E-02)
number of electron 50.0000074 magnetization
augmentation part 2.0414028 magnetization
Broyden mixing:
rms(total) = 0.31389E-01 rms(broyden)= 0.31376E-01
rms(prec ) = 0.53931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.2861 2.2861 0.9074 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2839.99046608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36952859
PAW double counting = 5783.05308803 -5721.65974578
entropy T*S EENTRO = 0.01559307
eigenvalues EBANDS = -569.58593374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36481087 eV
energy without entropy = -90.38040394 energy(sigma->0) = -90.37000856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3836389E-02 (-0.6629089E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0434310 magnetization
Broyden mixing:
rms(total) = 0.14279E-01 rms(broyden)= 0.14278E-01
rms(prec ) = 0.32647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.6732 1.9653 1.0661 1.1159 1.2247 1.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2841.19815164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32956011
PAW double counting = 5731.90636021 -5670.48109546
entropy T*S EENTRO = 0.01545230
eigenvalues EBANDS = -568.37389781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36864726 eV
energy without entropy = -90.38409956 energy(sigma->0) = -90.37379803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3453868E-02 (-0.6625993E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0476673 magnetization
Broyden mixing:
rms(total) = 0.12468E-01 rms(broyden)= 0.12457E-01
rms(prec ) = 0.22789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.7061 2.5461 0.9515 1.1301 1.1301 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2843.55668258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39690029
PAW double counting = 5729.27286597 -5667.83439507
entropy T*S EENTRO = 0.01537025
eigenvalues EBANDS = -566.09928503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37210113 eV
energy without entropy = -90.38747138 energy(sigma->0) = -90.37722455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2720599E-02 (-0.1264124E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0467989 magnetization
Broyden mixing:
rms(total) = 0.75771E-02 rms(broyden)= 0.75762E-02
rms(prec ) = 0.14661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
3.4028 2.4817 2.1164 0.9364 1.0903 1.0903 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2844.45390383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38400261
PAW double counting = 5710.75953258 -5649.31783470
entropy T*S EENTRO = 0.01536305
eigenvalues EBANDS = -565.19510647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37482173 eV
energy without entropy = -90.39018478 energy(sigma->0) = -90.37994275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2986106E-02 (-0.1411079E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0452990 magnetization
Broyden mixing:
rms(total) = 0.55792E-02 rms(broyden)= 0.55758E-02
rms(prec ) = 0.90210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
4.3862 2.5274 2.3012 1.1324 1.1324 1.0574 0.9049 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2845.91865949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42020757
PAW double counting = 5722.03841960 -5660.59763072
entropy T*S EENTRO = 0.01531752
eigenvalues EBANDS = -563.76858735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37780784 eV
energy without entropy = -90.39312535 energy(sigma->0) = -90.38291368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2096661E-02 (-0.3329408E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0444344 magnetization
Broyden mixing:
rms(total) = 0.41185E-02 rms(broyden)= 0.41174E-02
rms(prec ) = 0.62389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
5.1516 2.6577 2.3568 1.0754 1.0754 1.4086 1.0779 1.0779 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.36820297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42977051
PAW double counting = 5725.27871495 -5663.84046536
entropy T*S EENTRO = 0.01529017
eigenvalues EBANDS = -563.32813682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37990450 eV
energy without entropy = -90.39519466 energy(sigma->0) = -90.38500122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1413603E-02 (-0.6439917E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0459810 magnetization
Broyden mixing:
rms(total) = 0.33689E-02 rms(broyden)= 0.33653E-02
rms(prec ) = 0.47192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
5.8303 2.9570 2.6223 1.7727 1.0278 1.0278 1.1501 1.1501 1.1035 0.9707
0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.37171555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41956483
PAW double counting = 5721.10979810 -5659.66812202
entropy T*S EENTRO = 0.01527156
eigenvalues EBANDS = -563.31924006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38131810 eV
energy without entropy = -90.39658966 energy(sigma->0) = -90.38640862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8106951E-03 (-0.1663871E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0460541 magnetization
Broyden mixing:
rms(total) = 0.18968E-02 rms(broyden)= 0.18962E-02
rms(prec ) = 0.24581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8459
6.4287 3.0211 2.4502 2.0642 1.0068 1.0068 1.1358 1.1358 1.0488 1.0488
0.8617 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.41778785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41782851
PAW double counting = 5722.40298924 -5660.96123407
entropy T*S EENTRO = 0.01527430
eigenvalues EBANDS = -563.27232395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38212879 eV
energy without entropy = -90.39740309 energy(sigma->0) = -90.38722023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1633377E-03 (-0.3401331E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0459960 magnetization
Broyden mixing:
rms(total) = 0.12331E-02 rms(broyden)= 0.12329E-02
rms(prec ) = 0.16580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
6.6736 3.3933 2.5625 2.5625 1.6227 1.0118 1.0118 1.1359 1.1359 1.0707
1.0707 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.37529349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41516602
PAW double counting = 5721.86933660 -5660.42732261
entropy T*S EENTRO = 0.01527365
eigenvalues EBANDS = -563.31257733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38229213 eV
energy without entropy = -90.39756579 energy(sigma->0) = -90.38738335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2539353E-03 (-0.5553772E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0456269 magnetization
Broyden mixing:
rms(total) = 0.53188E-03 rms(broyden)= 0.53094E-03
rms(prec ) = 0.70341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9220
7.3059 4.0307 2.6521 2.3024 1.6642 0.9969 0.9969 1.1025 1.1025 1.0679
1.0679 0.9337 0.8424 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.38554717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41601102
PAW double counting = 5723.84799950 -5662.40635159
entropy T*S EENTRO = 0.01527339
eigenvalues EBANDS = -563.30305625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38254607 eV
energy without entropy = -90.39781946 energy(sigma->0) = -90.38763720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1717252E-04 (-0.5590412E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0455687 magnetization
Broyden mixing:
rms(total) = 0.59997E-03 rms(broyden)= 0.59986E-03
rms(prec ) = 0.75721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
7.3719 4.0642 2.6499 2.2460 1.8271 1.0667 1.0667 1.0931 1.0931 1.1325
1.1325 0.9770 0.9770 0.8642 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.39069950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41644374
PAW double counting = 5723.98109245 -5662.53963517
entropy T*S EENTRO = 0.01527295
eigenvalues EBANDS = -563.29816273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38256324 eV
energy without entropy = -90.39783619 energy(sigma->0) = -90.38765422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.3792436E-04 (-0.4846117E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0455634 magnetization
Broyden mixing:
rms(total) = 0.32605E-03 rms(broyden)= 0.32591E-03
rms(prec ) = 0.43101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.7046 4.5826 2.7091 2.7091 1.9654 1.5168 1.0167 1.0167 1.1351 1.1351
1.1302 1.1302 0.9074 0.9074 0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.38706058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41650412
PAW double counting = 5723.33237096 -5661.89102460
entropy T*S EENTRO = 0.01527229
eigenvalues EBANDS = -563.30178839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38260116 eV
energy without entropy = -90.39787345 energy(sigma->0) = -90.38769193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2324366E-04 (-0.5554204E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0456442 magnetization
Broyden mixing:
rms(total) = 0.24336E-03 rms(broyden)= 0.24319E-03
rms(prec ) = 0.30483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
7.7885 4.7461 2.7748 2.7748 2.1038 1.7275 1.0268 1.0268 1.0661 1.0661
1.0916 1.0916 0.9308 0.9308 0.9008 0.9008 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.37040454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41567912
PAW double counting = 5722.76666927 -5661.32520174
entropy T*S EENTRO = 0.01527094
eigenvalues EBANDS = -563.31776250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38262441 eV
energy without entropy = -90.39789535 energy(sigma->0) = -90.38771472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2837629E-05 (-0.1360028E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0456442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.79797384
-Hartree energ DENC = -2846.37124777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41571605
PAW double counting = 5722.80415172 -5661.36268318
entropy T*S EENTRO = 0.01527019
eigenvalues EBANDS = -563.31695928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38262725 eV
energy without entropy = -90.39789743 energy(sigma->0) = -90.38771731
--------------------------------------------------------------------------------------------------------
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 -79.6105 2 -79.7193 3 -79.6852 4 -79.6656 5 -93.0737
6 -93.0725 7 -93.0181 8 -92.8561 9 -39.6366 10 -39.6085
11 -39.6039 12 -39.5915 13 -39.5989 14 -39.6895 15 -39.7392
16 -39.7568 17 -39.8292 18 -44.0696
E-fermi : -5.7548 XC(G=0): -2.6514 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2203 2.00000
2 -24.0136 2.00000
3 -23.6788 2.00000
4 -23.3242 2.00000
5 -14.0753 2.00000
6 -13.4913 2.00000
7 -12.6453 2.00000
8 -11.6109 2.00000
9 -10.5436 2.00000
10 -9.7940 2.00000
11 -9.4370 2.00000
12 -9.3198 2.00000
13 -8.9735 2.00000
14 -8.5834 2.00000
15 -8.4612 2.00000
16 -8.1949 2.00000
17 -7.8809 2.00000
18 -7.6547 2.00000
19 -7.1089 2.00000
20 -6.9140 2.00000
21 -6.7458 2.00000
22 -6.5290 2.00000
23 -6.3536 2.00019
24 -6.1750 2.01139
25 -5.9190 1.99036
26 -0.0133 0.00000
27 0.0182 0.00000
28 0.5713 0.00000
29 0.6474 0.00000
30 0.7194 0.00000
31 1.1512 0.00000
32 1.3834 0.00000
33 1.5513 0.00000
34 1.6312 0.00000
35 1.7081 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2209 2.00000
2 -24.0142 2.00000
3 -23.6792 2.00000
4 -23.3247 2.00000
5 -14.0756 2.00000
6 -13.4915 2.00000
7 -12.6458 2.00000
8 -11.6114 2.00000
9 -10.5431 2.00000
10 -9.7938 2.00000
11 -9.4392 2.00000
12 -9.3204 2.00000
13 -8.9735 2.00000
14 -8.5838 2.00000
15 -8.4609 2.00000
16 -8.1950 2.00000
17 -7.8821 2.00000
18 -7.6551 2.00000
19 -7.1113 2.00000
20 -6.9154 2.00000
21 -6.7467 2.00000
22 -6.5301 2.00000
23 -6.3557 2.00018
24 -6.1708 2.01225
25 -5.9229 1.99944
26 0.0015 0.00000
27 0.1398 0.00000
28 0.5748 0.00000
29 0.6747 0.00000
30 0.7658 0.00000
31 0.9681 0.00000
32 1.3101 0.00000
33 1.4421 0.00000
34 1.6778 0.00000
35 1.6985 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0142 2.00000
3 -23.6792 2.00000
4 -23.3247 2.00000
5 -14.0750 2.00000
6 -13.4913 2.00000
7 -12.6475 2.00000
8 -11.6116 2.00000
9 -10.5407 2.00000
10 -9.7941 2.00000
11 -9.4371 2.00000
12 -9.3227 2.00000
13 -8.9731 2.00000
14 -8.5829 2.00000
15 -8.4657 2.00000
16 -8.1965 2.00000
17 -7.8842 2.00000
18 -7.6545 2.00000
19 -7.1081 2.00000
20 -6.9156 2.00000
21 -6.7421 2.00000
22 -6.5342 2.00000
23 -6.3518 2.00020
24 -6.1754 2.01131
25 -5.9134 1.97650
26 -0.0227 0.00000
27 0.0489 0.00000
28 0.5134 0.00000
29 0.6718 0.00000
30 0.9399 0.00000
31 0.9935 0.00000
32 1.1397 0.00000
33 1.5025 0.00000
34 1.5844 0.00000
35 1.7233 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0141 2.00000
3 -23.6792 2.00000
4 -23.3246 2.00000
5 -14.0757 2.00000
6 -13.4913 2.00000
7 -12.6457 2.00000
8 -11.6117 2.00000
9 -10.5433 2.00000
10 -9.7948 2.00000
11 -9.4385 2.00000
12 -9.3202 2.00000
13 -8.9732 2.00000
14 -8.5826 2.00000
15 -8.4616 2.00000
16 -8.1961 2.00000
17 -7.8819 2.00000
18 -7.6555 2.00000
19 -7.1110 2.00000
20 -6.9125 2.00000
21 -6.7459 2.00000
22 -6.5301 2.00000
23 -6.3557 2.00018
24 -6.1759 2.01121
25 -5.9201 1.99300
26 0.0040 0.00000
27 0.1517 0.00000
28 0.4822 0.00000
29 0.7117 0.00000
30 0.7626 0.00000
31 1.0145 0.00000
32 1.2706 0.00000
33 1.4038 0.00000
34 1.6433 0.00000
35 1.7145 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2209 2.00000
2 -24.0142 2.00000
3 -23.6792 2.00000
4 -23.3246 2.00000
5 -14.0750 2.00000
6 -13.4912 2.00000
7 -12.6476 2.00000
8 -11.6113 2.00000
9 -10.5400 2.00000
10 -9.7935 2.00000
11 -9.4390 2.00000
12 -9.3229 2.00000
13 -8.9725 2.00000
14 -8.5827 2.00000
15 -8.4652 2.00000
16 -8.1959 2.00000
17 -7.8848 2.00000
18 -7.6543 2.00000
19 -7.1098 2.00000
20 -6.9162 2.00000
21 -6.7422 2.00000
22 -6.5346 2.00000
23 -6.3531 2.00020
24 -6.1703 2.01235
25 -5.9168 1.98505
26 -0.0044 0.00000
27 0.1262 0.00000
28 0.6007 0.00000
29 0.7097 0.00000
30 0.8520 0.00000
31 1.0349 0.00000
32 1.2109 0.00000
33 1.3031 0.00000
34 1.5651 0.00000
35 1.5967 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2207 2.00000
2 -24.0141 2.00000
3 -23.6792 2.00000
4 -23.3248 2.00000
5 -14.0751 2.00000
6 -13.4910 2.00000
7 -12.6477 2.00000
8 -11.6117 2.00000
9 -10.5402 2.00000
10 -9.7946 2.00000
11 -9.4381 2.00000
12 -9.3228 2.00000
13 -8.9722 2.00000
14 -8.5815 2.00000
15 -8.4659 2.00000
16 -8.1971 2.00000
17 -7.8846 2.00000
18 -7.6548 2.00000
19 -7.1092 2.00000
20 -6.9135 2.00000
21 -6.7414 2.00000
22 -6.5347 2.00000
23 -6.3531 2.00020
24 -6.1754 2.01131
25 -5.9133 1.97607
26 0.0437 0.00000
27 0.0990 0.00000
28 0.5024 0.00000
29 0.7163 0.00000
30 0.8275 0.00000
31 1.0373 0.00000
32 1.1404 0.00000
33 1.4025 0.00000
34 1.4858 0.00000
35 1.7335 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2207 2.00000
2 -24.0142 2.00000
3 -23.6791 2.00000
4 -23.3247 2.00000
5 -14.0756 2.00000
6 -13.4913 2.00000
7 -12.6459 2.00000
8 -11.6115 2.00000
9 -10.5425 2.00000
10 -9.7942 2.00000
11 -9.4401 2.00000
12 -9.3204 2.00000
13 -8.9726 2.00000
14 -8.5824 2.00000
15 -8.4611 2.00000
16 -8.1955 2.00000
17 -7.8825 2.00000
18 -7.6553 2.00000
19 -7.1126 2.00000
20 -6.9133 2.00000
21 -6.7457 2.00000
22 -6.5307 2.00000
23 -6.3570 2.00018
24 -6.1708 2.01226
25 -5.9231 1.99981
26 0.0140 0.00000
27 0.2397 0.00000
28 0.6270 0.00000
29 0.6706 0.00000
30 0.8426 0.00000
31 0.9687 0.00000
32 1.2002 0.00000
33 1.3086 0.00000
34 1.4705 0.00000
35 1.5647 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2204 2.00000
2 -24.0137 2.00000
3 -23.6788 2.00000
4 -23.3243 2.00000
5 -14.0749 2.00000
6 -13.4909 2.00000
7 -12.6474 2.00000
8 -11.6112 2.00000
9 -10.5393 2.00000
10 -9.7936 2.00000
11 -9.4396 2.00000
12 -9.3226 2.00000
13 -8.9713 2.00000
14 -8.5809 2.00000
15 -8.4648 2.00000
16 -8.1962 2.00000
17 -7.8848 2.00000
18 -7.6540 2.00000
19 -7.1104 2.00000
20 -6.9136 2.00000
21 -6.7407 2.00000
22 -6.5349 2.00000
23 -6.3539 2.00019
24 -6.1698 2.01247
25 -5.9163 1.98369
26 0.0464 0.00000
27 0.1755 0.00000
28 0.6015 0.00000
29 0.6414 0.00000
30 0.9545 0.00000
31 1.1188 0.00000
32 1.1664 0.00000
33 1.3089 0.00000
34 1.5101 0.00000
35 1.5571 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
13.666 -16.744 -0.046 -0.022 0.005 0.058 0.028 -0.006
-16.744 20.544 0.059 0.028 -0.006 -0.074 -0.036 0.007
-0.046 0.059 -10.234 0.010 -0.037 12.640 -0.014 0.049
-0.022 0.028 0.010 -10.234 0.060 -0.014 12.640 -0.080
0.005 -0.006 -0.037 0.060 -10.330 0.049 -0.080 12.768
0.058 -0.074 12.640 -0.014 0.049 -15.529 0.019 -0.066
0.028 -0.036 -0.014 12.640 -0.080 0.019 -15.529 0.107
-0.006 0.007 0.049 -0.080 12.768 -0.066 0.107 -15.701
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.162 0.076 -0.016 0.065 0.031 -0.006
0.573 0.141 0.151 0.072 -0.014 0.030 0.014 -0.003
0.162 0.151 2.272 -0.020 0.071 0.283 -0.014 0.050
0.076 0.072 -0.020 2.287 -0.120 -0.014 0.285 -0.082
-0.016 -0.014 0.071 -0.120 2.464 0.050 -0.082 0.413
0.065 0.030 0.283 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.413 0.014 -0.023 0.077
------------------------ 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 -9.32200 1004.13728 -118.01936 -61.09272 -29.85804 -578.69601
Hartree 731.54008 1415.58532 699.26131 -61.36271 -14.06298 -424.08158
E(xc) -204.23994 -203.44116 -204.48061 0.09049 -0.01750 -0.29297
Local -1301.29892 -2969.20977 -1178.17317 131.51238 42.26061 992.04121
n-local 17.05523 16.11282 15.72382 -0.07086 -0.72068 0.03133
augment 7.19522 6.32275 8.33751 -0.63271 0.19123 0.34900
Kinetic 749.40796 719.29454 766.70397 -7.82901 2.69650 10.34902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1293235 -3.6651508 -3.1134681 0.6148686 0.4891344 -0.2999982
in kB -3.4115539 -5.8722215 -4.9883280 0.9851285 0.7836801 -0.4806502
external PRESSURE = -4.7573678 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.186E+03 0.641E+02 0.334E+02 -.205E+03 -.732E+02 -.182E+01 0.190E+02 0.903E+01 -.177E-03 -.612E-03 0.246E-03
-.601E+02 -.448E+02 0.134E+03 0.550E+02 0.409E+02 -.147E+03 0.515E+01 0.406E+01 0.134E+02 0.361E-03 0.337E-03 -.187E-03
0.136E+02 0.464E+02 -.126E+03 0.346E+00 -.469E+02 0.134E+03 -.139E+02 0.655E+00 -.750E+01 -.652E-03 -.395E-03 0.586E-04
0.109E+03 -.150E+03 0.228E+02 -.141E+03 0.149E+03 -.418E+02 0.316E+02 0.617E+00 0.191E+02 -.939E-03 0.648E-03 0.577E-04
0.119E+03 0.132E+03 -.160E+01 -.122E+03 -.134E+03 0.106E+01 0.257E+01 0.196E+01 0.451E+00 -.518E-03 -.752E-03 -.404E-04
-.163E+03 0.617E+02 0.191E+02 0.167E+03 -.632E+02 -.183E+02 -.360E+01 0.149E+01 -.818E+00 0.699E-03 -.768E-03 0.297E-03
0.748E+02 -.271E+02 -.147E+03 -.770E+02 0.280E+02 0.150E+03 0.218E+01 -.865E+00 -.344E+01 -.490E-03 0.117E-02 -.717E-04
-.223E+02 -.143E+03 0.460E+02 0.211E+02 0.147E+03 -.459E+02 0.126E+01 -.366E+01 -.245E-01 -.175E-03 0.117E-02 0.819E-05
0.124E+02 0.428E+02 -.247E+02 -.126E+02 -.454E+02 0.265E+02 0.212E+00 0.266E+01 -.172E+01 -.620E-04 -.786E-04 0.361E-05
0.444E+02 0.123E+02 0.286E+02 -.469E+02 -.120E+02 -.307E+02 0.242E+01 -.221E+00 0.203E+01 -.320E-04 -.698E-04 0.654E-04
-.340E+02 0.273E+02 0.323E+02 0.356E+02 -.290E+02 -.346E+02 -.160E+01 0.171E+01 0.220E+01 0.646E-04 -.956E-04 -.650E-05
-.421E+02 0.217E+01 -.315E+02 0.439E+02 -.165E+01 0.341E+02 -.181E+01 -.397E+00 -.255E+01 0.960E-04 -.520E-04 0.531E-04
0.484E+02 0.298E+01 -.207E+02 -.517E+02 -.352E+01 0.212E+02 0.317E+01 0.464E+00 -.464E+00 -.101E-04 0.523E-04 0.629E-05
-.124E+02 -.108E+02 -.467E+02 0.140E+02 0.114E+02 0.494E+02 -.157E+01 -.467E+00 -.271E+01 -.348E-04 0.662E-04 0.528E-04
0.298E+02 -.236E+02 0.229E+02 -.329E+02 0.243E+02 -.236E+02 0.305E+01 -.750E+00 0.585E+00 0.422E-04 0.102E-03 0.204E-04
-.238E+02 -.262E+02 0.292E+02 0.256E+02 0.275E+02 -.311E+02 -.177E+01 -.135E+01 0.213E+01 -.406E-04 0.860E-04 0.484E-05
-.212E+02 -.288E+02 -.245E+02 0.220E+02 0.298E+02 0.271E+02 -.679E+00 -.974E+00 -.273E+01 -.418E-04 0.101E-03 -.151E-04
-.586E+02 -.771E+02 -.270E+01 0.654E+02 0.829E+02 0.233E+01 -.639E+01 -.567E+01 0.409E+00 -.547E-03 -.315E-03 0.374E-04
-----------------------------------------------------------------------------------------------
-.184E+02 -.182E+02 -.274E+02 0.284E-13 0.284E-13 -.626E-13 0.184E+02 0.182E+02 0.274E+02 -.246E-02 0.593E-03 0.590E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67585 2.41428 4.72251 0.043712 -0.004515 -0.024668
5.51463 4.75540 3.68670 0.039981 0.126448 -0.073306
3.33851 3.79359 6.58355 -0.039155 0.180207 0.107077
2.70113 6.44660 6.20661 -0.288759 -0.336476 0.160901
3.28508 2.49570 5.58818 -0.030511 -0.123583 -0.089643
5.98655 3.31578 4.31104 0.003260 -0.093763 0.020810
2.66893 5.15012 7.23734 -0.028716 0.032829 -0.154388
5.29673 6.39056 3.73116 0.151928 -0.088035 0.063403
3.18557 1.25125 6.39658 0.005702 0.011594 0.040376
2.14302 2.60472 4.64107 -0.048289 0.036191 -0.004169
6.72281 2.53480 3.28722 -0.008584 0.064696 -0.100992
6.83813 3.51940 5.51592 -0.015439 0.115170 0.029646
1.22419 4.92256 7.45334 -0.118223 -0.071526 0.055683
3.41268 5.38857 8.50381 0.031071 0.116301 -0.024813
3.88352 6.73825 3.45003 -0.121953 -0.050097 -0.078233
6.16743 7.04663 2.70194 -0.007560 -0.081097 0.166943
5.61996 6.88972 5.11327 0.065028 0.034961 -0.130942
3.43613 7.06726 6.18030 0.366507 0.130696 0.036315
-----------------------------------------------------------------------------------
total drift: -0.007009 -0.003496 0.011520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3826272460 eV
energy without entropy= -90.3978974316 energy(sigma->0) = -90.38771731
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.216
2 1.231 2.978 0.004 4.214
3 1.235 2.978 0.004 4.217
4 1.243 2.951 0.010 4.205
5 0.672 0.962 0.311 1.944
6 0.670 0.958 0.309 1.938
7 0.673 0.959 0.298 1.930
8 0.686 0.973 0.202 1.860
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 163.976
User time (sec): 163.048
System time (sec): 0.928
Elapsed time (sec): 164.077
Maximum memory used (kb): 889640.
Average memory used (kb): N/A
Minor page faults: 175046
Major page faults: 0
Voluntary context switches: 3350