./iterations/neb0_image01_iter182_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 04:58:43
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 0.465 0.254 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.376 0.672- 5 1.64 7 1.65
4 0.268 0.641 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.319- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 4 0.97
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)
0.464687810 0.254452800 0.477088430
0.556716430 0.476676860 0.352714940
0.325350700 0.376420030 0.672220890
0.268103910 0.640735730 0.628493720
0.327268020 0.251317840 0.566647530
0.598059840 0.336073900 0.426946910
0.255900720 0.513388670 0.733048160
0.537711040 0.639897190 0.362546070
0.326731590 0.124242150 0.644260880
0.210286010 0.259627910 0.474175500
0.666931080 0.250280860 0.327172220
0.684180530 0.367059840 0.544831390
0.109565210 0.493963690 0.751060160
0.326761190 0.540720650 0.861148690
0.400023950 0.677139290 0.318938210
0.638761690 0.707280270 0.276265290
0.557225270 0.685368020 0.504418690
0.355820930 0.677872150 0.609080240
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)
0.46468781 0.25445280 0.47708843
0.55671643 0.47667686 0.35271494
0.32535070 0.37642003 0.67222089
0.26810391 0.64073573 0.62849372
0.32726802 0.25131784 0.56664753
0.59805984 0.33607390 0.42694691
0.25590072 0.51338867 0.73304816
0.53771104 0.63989719 0.36254607
0.32673159 0.12424215 0.64426088
0.21028601 0.25962791 0.47417550
0.66693108 0.25028086 0.32717222
0.68418053 0.36705984 0.54483139
0.10956521 0.49396369 0.75106016
0.32676119 0.54072065 0.86114869
0.40002395 0.67713929 0.31893821
0.63876169 0.70728027 0.27626529
0.55722527 0.68536802 0.50441869
0.35582093 0.67787215 0.60908024
position of ions in cartesian coordinates (Angst):
4.64687810 2.54452800 4.77088430
5.56716430 4.76676860 3.52714940
3.25350700 3.76420030 6.72220890
2.68103910 6.40735730 6.28493720
3.27268020 2.51317840 5.66647530
5.98059840 3.36073900 4.26946910
2.55900720 5.13388670 7.33048160
5.37711040 6.39897190 3.62546070
3.26731590 1.24242150 6.44260880
2.10286010 2.59627910 4.74175500
6.66931080 2.50280860 3.27172220
6.84180530 3.67059840 5.44831390
1.09565210 4.93963690 7.51060160
3.26761190 5.40720650 8.61148690
4.00023950 6.77139290 3.18938210
6.38761690 7.07280270 2.76265290
5.57225270 6.85368020 5.04418690
3.55820930 6.77872150 6.09080240
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4059 (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) : 0.3653604E+03 (-0.1429588E+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 = 837.90133971
-Hartree energ DENC = -2632.94560222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82390914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00082107
eigenvalues EBANDS = -272.14483628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.36044943 eV
energy without entropy = 365.35962835 energy(sigma->0) = 365.36017574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3622093E+03 (-0.3492662E+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 = 837.90133971
-Hartree energ DENC = -2632.94560222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82390914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00272473
eigenvalues EBANDS = -634.35608058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15110878 eV
energy without entropy = 3.14838405 energy(sigma->0) = 3.15020054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872745E+02 (-0.9837778E+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 = 837.90133971
-Hartree energ DENC = -2632.94560222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82390914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02196119
eigenvalues EBANDS = -733.10276897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57634315 eV
energy without entropy = -95.59830434 energy(sigma->0) = -95.58366355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4628609E+01 (-0.4617613E+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 = 837.90133971
-Hartree energ DENC = -2632.94560222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82390914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02945930
eigenvalues EBANDS = -737.73887563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20495170 eV
energy without entropy = -100.23441100 energy(sigma->0) = -100.21477147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9314732E-01 (-0.9309832E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6723825 magnetization
Broyden mixing:
rms(total) = 0.22184E+01 rms(broyden)= 0.22174E+01
rms(prec ) = 0.27285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2632.94560222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82390914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02900110
eigenvalues EBANDS = -737.83156476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29809903 eV
energy without entropy = -100.32710012 energy(sigma->0) = -100.30776606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8620436E+01 (-0.3105452E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1082789 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.12957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2735.83162159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59003081
PAW double counting = 3100.49437738 -3038.90470217
entropy T*S EENTRO = 0.02339286
eigenvalues EBANDS = -631.58563078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67766258 eV
energy without entropy = -91.70105544 energy(sigma->0) = -91.68546020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7959174E+00 (-0.1830932E+00)
number of electron 49.9999951 magnetization
augmentation part 2.0218105 magnetization
Broyden mixing:
rms(total) = 0.48368E+00 rms(broyden)= 0.48361E+00
rms(prec ) = 0.58862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1423 1.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2761.77641129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66748743
PAW double counting = 4712.80267858 -4651.32031072
entropy T*S EENTRO = 0.02113197
eigenvalues EBANDS = -606.81281209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88174521 eV
energy without entropy = -90.90287718 energy(sigma->0) = -90.88878920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3741473E+00 (-0.5497912E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0448703 magnetization
Broyden mixing:
rms(total) = 0.16729E+00 rms(broyden)= 0.16727E+00
rms(prec ) = 0.22647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2029 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2776.58333999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90249523
PAW double counting = 5425.21017630 -5363.72834261
entropy T*S EENTRO = 0.01872070
eigenvalues EBANDS = -592.86379843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50759789 eV
energy without entropy = -90.52631859 energy(sigma->0) = -90.51383812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8251229E-01 (-0.1329978E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0480994 magnetization
Broyden mixing:
rms(total) = 0.42256E-01 rms(broyden)= 0.42233E-01
rms(prec ) = 0.83207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.3888 1.1078 1.1078 1.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2792.37311755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92734013
PAW double counting = 5730.38798223 -5668.96172004
entropy T*S EENTRO = 0.01756330
eigenvalues EBANDS = -577.95962458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42508560 eV
energy without entropy = -90.44264890 energy(sigma->0) = -90.43094004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4643419E-02 (-0.4687751E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0370764 magnetization
Broyden mixing:
rms(total) = 0.32090E-01 rms(broyden)= 0.32076E-01
rms(prec ) = 0.53622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
2.2847 2.2847 0.9282 1.1311 1.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2801.02993478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29800310
PAW double counting = 5766.58656644 -5705.17536596
entropy T*S EENTRO = 0.01687010
eigenvalues EBANDS = -569.65307199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42044218 eV
energy without entropy = -90.43731229 energy(sigma->0) = -90.42606555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4117111E-02 (-0.7974774E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0407089 magnetization
Broyden mixing:
rms(total) = 0.11970E-01 rms(broyden)= 0.11967E-01
rms(prec ) = 0.30401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6603 1.9479 1.0021 1.2540 1.2218 1.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2801.65692315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22648115
PAW double counting = 5708.71062114 -5647.26376188
entropy T*S EENTRO = 0.01658485
eigenvalues EBANDS = -568.99405232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42455929 eV
energy without entropy = -90.44114415 energy(sigma->0) = -90.43008758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3304169E-02 (-0.6336297E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0442492 magnetization
Broyden mixing:
rms(total) = 0.13001E-01 rms(broyden)= 0.12992E-01
rms(prec ) = 0.22870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6394 2.5643 0.9484 1.1233 1.1233 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2804.16542783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30818154
PAW double counting = 5712.53791712 -5651.08154377
entropy T*S EENTRO = 0.01620758
eigenvalues EBANDS = -566.57968901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42786346 eV
energy without entropy = -90.44407104 energy(sigma->0) = -90.43326599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2435785E-02 (-0.1598119E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0422970 magnetization
Broyden mixing:
rms(total) = 0.74581E-02 rms(broyden)= 0.74564E-02
rms(prec ) = 0.14461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
3.2304 2.5631 1.9575 0.9312 1.0894 1.0894 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2805.11295869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30519787
PAW double counting = 5697.78628119 -5636.32867236
entropy T*S EENTRO = 0.01612154
eigenvalues EBANDS = -565.63275971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43029925 eV
energy without entropy = -90.44642079 energy(sigma->0) = -90.43567309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3222696E-02 (-0.1467237E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0409450 magnetization
Broyden mixing:
rms(total) = 0.68297E-02 rms(broyden)= 0.68265E-02
rms(prec ) = 0.10030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
4.3648 2.4217 2.4217 1.1499 1.1499 1.0533 0.8809 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.53531818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33915663
PAW double counting = 5706.28251189 -5644.82474570
entropy T*S EENTRO = 0.01593901
eigenvalues EBANDS = -564.24755651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43352194 eV
energy without entropy = -90.44946096 energy(sigma->0) = -90.43883495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1545066E-02 (-0.2929655E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0401217 magnetization
Broyden mixing:
rms(total) = 0.54187E-02 rms(broyden)= 0.54178E-02
rms(prec ) = 0.77050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
4.8114 2.4991 2.4991 1.0628 1.0628 1.1171 1.1171 1.1108 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2807.01730294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35243649
PAW double counting = 5709.24633253 -5647.79057323
entropy T*S EENTRO = 0.01585156
eigenvalues EBANDS = -563.77830233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43506701 eV
energy without entropy = -90.45091857 energy(sigma->0) = -90.44035086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1390516E-02 (-0.1142669E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0424061 magnetization
Broyden mixing:
rms(total) = 0.40822E-02 rms(broyden)= 0.40762E-02
rms(prec ) = 0.56507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
5.8578 2.8342 2.5980 1.7598 1.0234 1.0234 1.1089 1.1089 0.9863 0.9863
0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.91389879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33665809
PAW double counting = 5703.05247341 -5641.59224352
entropy T*S EENTRO = 0.01585885
eigenvalues EBANDS = -563.87179648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43645753 eV
energy without entropy = -90.45231638 energy(sigma->0) = -90.44174381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7940110E-03 (-0.1511373E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0423127 magnetization
Broyden mixing:
rms(total) = 0.35025E-02 rms(broyden)= 0.35023E-02
rms(prec ) = 0.43727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
6.3414 3.0078 2.2906 2.2906 1.0079 1.0079 1.1241 1.1241 1.0140 1.0140
0.9767 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.98001799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33546197
PAW double counting = 5704.00525573 -5642.54601667
entropy T*S EENTRO = 0.01587432
eigenvalues EBANDS = -563.80429980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43725154 eV
energy without entropy = -90.45312586 energy(sigma->0) = -90.44254298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2841086E-03 (-0.7042504E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0422470 magnetization
Broyden mixing:
rms(total) = 0.21066E-02 rms(broyden)= 0.21062E-02
rms(prec ) = 0.26878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
6.9408 3.4794 2.4031 2.4031 1.7284 1.0622 1.0622 1.1327 1.1327 1.0158
1.0158 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.92984456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33108214
PAW double counting = 5704.27091674 -5642.81088891
entropy T*S EENTRO = 0.01585371
eigenvalues EBANDS = -563.85114568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43753565 eV
energy without entropy = -90.45338936 energy(sigma->0) = -90.44282022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2148619E-03 (-0.1055984E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0414473 magnetization
Broyden mixing:
rms(total) = 0.84565E-03 rms(broyden)= 0.84329E-03
rms(prec ) = 0.10615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
7.1815 3.9703 2.6265 2.1772 1.7295 1.0399 1.0399 1.0956 1.0956 1.1044
1.1044 0.9679 0.8548 0.7714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.99581032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33572540
PAW double counting = 5708.53878929 -5647.07989135
entropy T*S EENTRO = 0.01583559
eigenvalues EBANDS = -563.78889003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43775051 eV
energy without entropy = -90.45358609 energy(sigma->0) = -90.44302904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3040679E-04 (-0.1368691E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0414538 magnetization
Broyden mixing:
rms(total) = 0.10088E-02 rms(broyden)= 0.10086E-02
rms(prec ) = 0.12170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
7.3309 3.9483 2.6391 1.9606 1.9606 1.0896 1.0896 1.1903 1.1903 1.1800
1.1800 0.9790 0.8398 0.8290 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.98970348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33539256
PAW double counting = 5708.10029864 -5646.64143370
entropy T*S EENTRO = 0.01584721
eigenvalues EBANDS = -563.79467306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43778091 eV
energy without entropy = -90.45362812 energy(sigma->0) = -90.44306332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3493072E-04 (-0.8429689E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0414920 magnetization
Broyden mixing:
rms(total) = 0.84873E-03 rms(broyden)= 0.84864E-03
rms(prec ) = 0.10737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.5205 4.2561 2.6419 2.6419 2.1188 1.0800 1.0800 1.1399 1.1399 1.1879
1.1879 1.1300 0.9130 0.9021 0.9021 0.7660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.99097655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33578002
PAW double counting = 5707.02896547 -5645.57031265
entropy T*S EENTRO = 0.01586107
eigenvalues EBANDS = -563.79362410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43781585 eV
energy without entropy = -90.45367691 energy(sigma->0) = -90.44310287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1866239E-04 (-0.5032987E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0414953 magnetization
Broyden mixing:
rms(total) = 0.46438E-03 rms(broyden)= 0.46430E-03
rms(prec ) = 0.58856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
7.6429 4.5581 2.7678 2.7678 1.9981 1.6953 1.2002 1.2002 1.0847 1.0847
1.1200 1.1200 0.9658 0.9658 0.8784 0.8784 0.7199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.97588508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33506580
PAW double counting = 5706.38577304 -5644.92695453
entropy T*S EENTRO = 0.01585443
eigenvalues EBANDS = -563.80817908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43783451 eV
energy without entropy = -90.45368893 energy(sigma->0) = -90.44311932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3933003E-05 (-0.1360083E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0414953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90133971
-Hartree energ DENC = -2806.96029818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33407115
PAW double counting = 5706.07833725 -5644.61919393
entropy T*S EENTRO = 0.01584471
eigenvalues EBANDS = -563.82309034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43783844 eV
energy without entropy = -90.45368315 energy(sigma->0) = -90.44312001
--------------------------------------------------------------------------------------------------------
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 -79.6733 2 -79.7517 3 -79.6550 4 -79.6006 5 -93.0963
6 -93.1415 7 -92.9843 8 -92.9203 9 -39.6082 10 -39.6098
11 -39.6761 12 -39.6555 13 -39.6382 14 -39.5822 15 -39.8182
16 -39.8491 17 -39.9649 18 -43.8778
E-fermi : -5.7989 XC(G=0): -2.6598 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1919 2.00000
2 -24.0059 2.00000
3 -23.6783 2.00000
4 -23.3320 2.00000
5 -14.1108 2.00000
6 -13.4161 2.00000
7 -12.6494 2.00000
8 -11.6107 2.00000
9 -10.6114 2.00000
10 -9.7187 2.00000
11 -9.4573 2.00000
12 -9.2526 2.00000
13 -9.0390 2.00000
14 -8.5995 2.00000
15 -8.4562 2.00000
16 -8.2195 2.00000
17 -7.9311 2.00000
18 -7.7577 2.00000
19 -7.1406 2.00000
20 -6.8957 2.00000
21 -6.7574 2.00000
22 -6.5688 2.00000
23 -6.3207 2.00140
24 -6.2170 2.01180
25 -5.9619 1.98742
26 -0.0271 0.00000
27 0.0402 0.00000
28 0.5286 0.00000
29 0.6513 0.00000
30 0.7138 0.00000
31 1.0816 0.00000
32 1.3563 0.00000
33 1.4848 0.00000
34 1.6270 0.00000
35 1.6416 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1924 2.00000
2 -24.0064 2.00000
3 -23.6788 2.00000
4 -23.3325 2.00000
5 -14.1110 2.00000
6 -13.4164 2.00000
7 -12.6500 2.00000
8 -11.6111 2.00000
9 -10.6110 2.00000
10 -9.7184 2.00000
11 -9.4600 2.00000
12 -9.2530 2.00000
13 -9.0388 2.00000
14 -8.5999 2.00000
15 -8.4562 2.00000
16 -8.2192 2.00000
17 -7.9322 2.00000
18 -7.7584 2.00000
19 -7.1428 2.00000
20 -6.8976 2.00000
21 -6.7580 2.00000
22 -6.5698 2.00000
23 -6.3233 2.00132
24 -6.2115 2.01297
25 -5.9670 1.99926
26 0.0003 0.00000
27 0.1430 0.00000
28 0.5786 0.00000
29 0.6660 0.00000
30 0.7636 0.00000
31 0.9151 0.00000
32 1.2330 0.00000
33 1.4181 0.00000
34 1.6033 0.00000
35 1.6825 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1925 2.00000
2 -24.0064 2.00000
3 -23.6788 2.00000
4 -23.3324 2.00000
5 -14.1107 2.00000
6 -13.4162 2.00000
7 -12.6509 2.00000
8 -11.6113 2.00000
9 -10.6094 2.00000
10 -9.7195 2.00000
11 -9.4580 2.00000
12 -9.2534 2.00000
13 -9.0387 2.00000
14 -8.5984 2.00000
15 -8.4596 2.00000
16 -8.2215 2.00000
17 -7.9353 2.00000
18 -7.7579 2.00000
19 -7.1397 2.00000
20 -6.8977 2.00000
21 -6.7616 2.00000
22 -6.5683 2.00000
23 -6.3173 2.00152
24 -6.2174 2.01172
25 -5.9569 1.97472
26 -0.0086 0.00000
27 0.0725 0.00000
28 0.4927 0.00000
29 0.6544 0.00000
30 0.9488 0.00000
31 0.9698 0.00000
32 1.0627 0.00000
33 1.3942 0.00000
34 1.5556 0.00000
35 1.6973 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1925 2.00000
2 -24.0065 2.00000
3 -23.6788 2.00000
4 -23.3324 2.00000
5 -14.1111 2.00000
6 -13.4161 2.00000
7 -12.6500 2.00000
8 -11.6115 2.00000
9 -10.6112 2.00000
10 -9.7193 2.00000
11 -9.4585 2.00000
12 -9.2545 2.00000
13 -9.0372 2.00000
14 -8.5982 2.00000
15 -8.4568 2.00000
16 -8.2212 2.00000
17 -7.9324 2.00000
18 -7.7582 2.00000
19 -7.1419 2.00000
20 -6.8944 2.00000
21 -6.7585 2.00000
22 -6.5688 2.00000
23 -6.3228 2.00134
24 -6.2191 2.01138
25 -5.9625 1.98890
26 -0.0047 0.00000
27 0.1610 0.00000
28 0.4658 0.00000
29 0.6726 0.00000
30 0.7668 0.00000
31 1.0058 0.00000
32 1.1618 0.00000
33 1.3947 0.00000
34 1.5709 0.00000
35 1.6651 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1924 2.00000
2 -24.0064 2.00000
3 -23.6788 2.00000
4 -23.3324 2.00000
5 -14.1107 2.00000
6 -13.4162 2.00000
7 -12.6510 2.00000
8 -11.6111 2.00000
9 -10.6087 2.00000
10 -9.7188 2.00000
11 -9.4602 2.00000
12 -9.2534 2.00000
13 -9.0380 2.00000
14 -8.5983 2.00000
15 -8.4593 2.00000
16 -8.2207 2.00000
17 -7.9357 2.00000
18 -7.7578 2.00000
19 -7.1416 2.00000
20 -6.8984 2.00000
21 -6.7612 2.00000
22 -6.5685 2.00000
23 -6.3193 2.00145
24 -6.2113 2.01303
25 -5.9610 1.98541
26 0.0213 0.00000
27 0.1337 0.00000
28 0.5856 0.00000
29 0.7082 0.00000
30 0.8404 0.00000
31 1.0154 0.00000
32 1.1955 0.00000
33 1.2565 0.00000
34 1.4601 0.00000
35 1.5258 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1925 2.00000
2 -24.0063 2.00000
3 -23.6788 2.00000
4 -23.3325 2.00000
5 -14.1108 2.00000
6 -13.4159 2.00000
7 -12.6511 2.00000
8 -11.6114 2.00000
9 -10.6089 2.00000
10 -9.7197 2.00000
11 -9.4586 2.00000
12 -9.2551 2.00000
13 -9.0366 2.00000
14 -8.5966 2.00000
15 -8.4599 2.00000
16 -8.2227 2.00000
17 -7.9359 2.00000
18 -7.7578 2.00000
19 -7.1404 2.00000
20 -6.8952 2.00000
21 -6.7618 2.00000
22 -6.5673 2.00000
23 -6.3189 2.00146
24 -6.2188 2.01145
25 -5.9564 1.97365
26 0.0267 0.00000
27 0.1448 0.00000
28 0.5164 0.00000
29 0.6801 0.00000
30 0.8151 0.00000
31 1.0043 0.00000
32 1.1061 0.00000
33 1.2701 0.00000
34 1.4464 0.00000
35 1.7543 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1923 2.00000
2 -24.0064 2.00000
3 -23.6787 2.00000
4 -23.3326 2.00000
5 -14.1111 2.00000
6 -13.4161 2.00000
7 -12.6501 2.00000
8 -11.6112 2.00000
9 -10.6105 2.00000
10 -9.7185 2.00000
11 -9.4605 2.00000
12 -9.2545 2.00000
13 -9.0366 2.00000
14 -8.5980 2.00000
15 -8.4565 2.00000
16 -8.2204 2.00000
17 -7.9329 2.00000
18 -7.7585 2.00000
19 -7.1436 2.00000
20 -6.8952 2.00000
21 -6.7581 2.00000
22 -6.5690 2.00000
23 -6.3247 2.00128
24 -6.2128 2.01269
25 -5.9665 1.99828
26 0.0117 0.00000
27 0.2409 0.00000
28 0.6155 0.00000
29 0.6607 0.00000
30 0.8036 0.00000
31 0.9783 0.00000
32 1.1811 0.00000
33 1.2591 0.00000
34 1.3900 0.00000
35 1.5536 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1921 2.00000
2 -24.0060 2.00000
3 -23.6783 2.00000
4 -23.3321 2.00000
5 -14.1106 2.00000
6 -13.4157 2.00000
7 -12.6509 2.00000
8 -11.6108 2.00000
9 -10.6080 2.00000
10 -9.7186 2.00000
11 -9.4605 2.00000
12 -9.2546 2.00000
13 -9.0355 2.00000
14 -8.5960 2.00000
15 -8.4592 2.00000
16 -8.2215 2.00000
17 -7.9359 2.00000
18 -7.7574 2.00000
19 -7.1417 2.00000
20 -6.8954 2.00000
21 -6.7611 2.00000
22 -6.5672 2.00000
23 -6.3201 2.00142
24 -6.2120 2.01287
25 -5.9602 1.98326
26 0.0524 0.00000
27 0.2017 0.00000
28 0.5801 0.00000
29 0.6554 0.00000
30 0.9435 0.00000
31 1.0725 0.00000
32 1.1343 0.00000
33 1.2805 0.00000
34 1.4151 0.00000
35 1.5336 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
13.678 -16.760 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.760 20.565 0.048 0.024 -0.003 -0.061 -0.031 0.004
-0.038 0.048 -10.241 0.015 -0.038 12.650 -0.020 0.051
-0.019 0.024 0.015 -10.251 0.065 -0.020 12.663 -0.087
0.002 -0.003 -0.038 0.065 -10.342 0.051 -0.087 12.784
0.048 -0.061 12.650 -0.020 0.051 -15.543 0.027 -0.069
0.024 -0.031 -0.020 12.663 -0.087 0.027 -15.561 0.116
-0.003 0.004 0.051 -0.087 12.784 -0.069 0.116 -15.724
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.131 0.066 -0.008 0.053 0.027 -0.003
0.577 0.140 0.122 0.062 -0.007 0.024 0.012 -0.001
0.131 0.122 2.263 -0.029 0.076 0.275 -0.020 0.052
0.066 0.062 -0.029 2.298 -0.130 -0.020 0.292 -0.089
-0.008 -0.007 0.076 -0.130 2.466 0.052 -0.089 0.413
0.053 0.024 0.275 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.292 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.089 0.413 0.015 -0.025 0.078
------------------------ 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 -2.06917 874.47538 -34.50688 -52.00926 -62.04718 -602.88910
Hartree 723.15686 1327.30774 756.52669 -51.75160 -31.19415 -425.57759
E(xc) -204.03593 -203.52726 -204.34119 0.04695 -0.06677 -0.38328
Local -1294.38074 -2760.36403 -1315.85077 109.79496 88.83957 1011.78437
n-local 16.92107 16.26817 16.04808 0.41563 -0.63100 -0.24708
augment 6.83560 6.79244 8.14356 -0.46854 0.31764 0.70692
Kinetic 742.60285 728.31995 763.20938 -5.94538 4.81253 16.53205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4363984 -3.1945519 -3.2380819 0.0827668 0.0306569 -0.0737061
in kB -5.5057196 -5.1182386 -5.1879814 0.1326071 0.0491177 -0.1180902
external PRESSURE = -5.2706466 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
-----------------------------------------------------------------------------------------------
-.282E+02 0.168E+03 0.566E+02 0.291E+02 -.184E+03 -.644E+02 -.843E+00 0.155E+02 0.783E+01 -.823E-04 0.145E-03 0.653E-03
-.550E+02 -.364E+02 0.141E+03 0.508E+02 0.312E+02 -.158E+03 0.421E+01 0.518E+01 0.169E+02 0.732E-03 0.566E-03 0.119E-02
0.129E+02 0.534E+02 -.130E+03 0.509E-01 -.548E+02 0.139E+03 -.130E+02 0.157E+01 -.957E+01 0.733E-04 -.280E-03 0.676E-04
0.104E+03 -.165E+03 0.208E+02 -.138E+03 0.174E+03 -.334E+02 0.343E+02 -.976E+01 0.127E+02 -.628E-03 0.619E-03 0.155E-03
0.110E+03 0.135E+03 0.116E+01 -.112E+03 -.137E+03 -.129E+01 0.271E+01 0.215E+01 0.767E-01 -.485E-03 -.241E-04 0.677E-03
-.157E+03 0.658E+02 0.154E+02 0.161E+03 -.668E+02 -.147E+02 -.367E+01 0.994E+00 -.669E+00 0.114E-02 -.178E-02 0.120E-02
0.830E+02 -.270E+02 -.144E+03 -.845E+02 0.285E+02 0.146E+03 0.150E+01 -.154E+01 -.268E+01 -.358E-04 0.515E-03 -.323E-03
-.190E+02 -.144E+03 0.397E+02 0.185E+02 0.147E+03 -.398E+02 0.439E+00 -.316E+01 0.361E-01 -.208E-03 0.261E-02 0.216E-03
0.903E+01 0.439E+02 -.236E+02 -.904E+01 -.466E+02 0.252E+02 0.112E-01 0.271E+01 -.166E+01 -.522E-04 -.706E-04 0.733E-04
0.439E+02 0.132E+02 0.277E+02 -.463E+02 -.130E+02 -.296E+02 0.245E+01 -.167E+00 0.195E+01 -.555E-04 -.220E-04 0.873E-04
-.323E+02 0.300E+02 0.311E+02 0.337E+02 -.318E+02 -.332E+02 -.148E+01 0.186E+01 0.216E+01 0.986E-04 -.137E-03 -.195E-04
-.415E+02 -.279E+00 -.309E+02 0.433E+02 0.912E+00 0.334E+02 -.181E+01 -.638E+00 -.248E+01 0.716E-04 -.257E-04 0.119E-03
0.480E+02 0.196E+01 -.188E+02 -.511E+02 -.236E+01 0.192E+02 0.314E+01 0.396E+00 -.387E+00 -.319E-04 0.361E-04 0.130E-04
-.108E+02 -.118E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.150E+01 -.572E+00 -.272E+01 -.388E-06 0.580E-04 0.255E-04
0.293E+02 -.235E+02 0.231E+02 -.321E+02 0.243E+02 -.240E+02 0.290E+01 -.777E+00 0.918E+00 -.639E-05 0.118E-03 0.315E-05
-.271E+02 -.270E+02 0.251E+02 0.292E+02 0.285E+02 -.270E+02 -.213E+01 -.142E+01 0.182E+01 -.444E-06 0.119E-03 -.294E-04
-.180E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.475E+00 -.917E+00 -.278E+01 -.140E-04 0.101E-03 0.622E-04
-.704E+02 -.558E+02 0.125E+02 0.777E+02 0.591E+02 -.143E+02 -.732E+01 -.333E+01 0.181E+01 -.500E-03 -.116E-03 0.145E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.806E+01 -.232E+02 -.568E-13 0.639E-13 -.178E-13 0.194E+02 0.805E+01 0.232E+02 0.111E-04 0.243E-02 0.432E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64688 2.54453 4.77088 0.073968 0.029766 -0.042194
5.56716 4.76677 3.52715 0.004971 0.004718 -0.001771
3.25351 3.76420 6.72221 -0.085791 0.162234 0.129185
2.68104 6.40736 6.28494 -0.003654 -0.003461 -0.002462
3.27268 2.51318 5.66648 -0.038586 -0.096850 -0.054115
5.98060 3.36074 4.26947 -0.071639 -0.036734 0.023740
2.55901 5.13389 7.33048 0.065103 -0.077766 -0.084847
5.37711 6.39897 3.62546 -0.017559 -0.007433 -0.007646
3.26732 1.24242 6.44261 0.000653 0.025791 -0.028562
2.10286 2.59628 4.74176 0.040932 0.007205 0.039578
6.66931 2.50281 3.27172 -0.003027 0.019968 0.019902
6.84181 3.67060 5.44831 -0.008600 -0.004099 -0.022143
1.09565 4.93964 7.51060 0.035823 -0.009402 -0.008004
3.26761 5.40721 8.61149 -0.010470 0.004041 -0.002410
4.00024 6.77139 3.18938 0.035124 -0.022119 -0.002930
6.38762 7.07280 2.76265 0.003727 0.005727 0.010256
5.57225 6.85368 5.04419 -0.023478 0.002563 -0.005126
3.55821 6.77872 6.09080 0.002505 -0.004148 0.039548
-----------------------------------------------------------------------------------
total drift: -0.002755 -0.007201 0.017433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4378384409 eV
energy without entropy= -90.4536831481 energy(sigma->0) = -90.44312001
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.215
4 1.245 2.945 0.010 4.200
5 0.670 0.957 0.310 1.937
6 0.670 0.955 0.307 1.932
7 0.674 0.958 0.298 1.929
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.806
User time (sec): 161.594
System time (sec): 1.212
Elapsed time (sec): 163.105
Maximum memory used (kb): 887776.
Average memory used (kb): N/A
Minor page faults: 141880
Major page faults: 0
Voluntary context switches: 5219