./iterations/neb0_image04_iter189_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:18:30
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 0.466 0.253 0.489- 6 1.64 5 1.64
2 0.543 0.499 0.416- 6 1.63 8 1.65
3 0.294 0.350 0.677- 5 1.64 7 1.64
4 0.285 0.589 0.565- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.593 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.254 0.507 0.705- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.563 0.662 0.399- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.340 0.105 0.651- 5 1.49
10 0.215 0.219 0.471- 5 1.49
11 0.648 0.291 0.316- 6 1.49
12 0.693 0.345 0.554- 6 1.49
13 0.111 0.517 0.743- 7 1.48
14 0.341 0.556 0.815- 7 1.48
15 0.433 0.733 0.421- 8 1.49
16 0.610 0.691 0.260- 8 1.50
17 0.662 0.712 0.499- 8 1.50
18 0.234 0.666 0.537- 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)
0.466009370 0.253204660 0.488587070
0.543237980 0.499471590 0.415723460
0.293666500 0.350181300 0.676517210
0.285178240 0.588962470 0.565234160
0.326242080 0.229591840 0.570548920
0.592521770 0.346366530 0.443178360
0.254129530 0.507001680 0.704721620
0.562748370 0.662441860 0.398772390
0.339928280 0.105291210 0.650796370
0.215476380 0.218999780 0.471398870
0.647888500 0.291201240 0.316372720
0.692620130 0.344845240 0.553997230
0.111218430 0.517110530 0.743337140
0.340649470 0.555872730 0.815034490
0.432930630 0.732706090 0.420538230
0.609691270 0.691357710 0.259589270
0.662217810 0.711970560 0.499377210
0.233731290 0.665940850 0.537333380
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)
0.46600937 0.25320466 0.48858707
0.54323798 0.49947159 0.41572346
0.29366650 0.35018130 0.67651721
0.28517824 0.58896247 0.56523416
0.32624208 0.22959184 0.57054892
0.59252177 0.34636653 0.44317836
0.25412953 0.50700168 0.70472162
0.56274837 0.66244186 0.39877239
0.33992828 0.10529121 0.65079637
0.21547638 0.21899978 0.47139887
0.64788850 0.29120124 0.31637272
0.69262013 0.34484524 0.55399723
0.11121843 0.51711053 0.74333714
0.34064947 0.55587273 0.81503449
0.43293063 0.73270609 0.42053823
0.60969127 0.69135771 0.25958927
0.66221781 0.71197056 0.49937721
0.23373129 0.66594085 0.53733338
position of ions in cartesian coordinates (Angst):
4.66009370 2.53204660 4.88587070
5.43237980 4.99471590 4.15723460
2.93666500 3.50181300 6.76517210
2.85178240 5.88962470 5.65234160
3.26242080 2.29591840 5.70548920
5.92521770 3.46366530 4.43178360
2.54129530 5.07001680 7.04721620
5.62748370 6.62441860 3.98772390
3.39928280 1.05291210 6.50796370
2.15476380 2.18999780 4.71398870
6.47888500 2.91201240 3.16372720
6.92620130 3.44845240 5.53997230
1.11218430 5.17110530 7.43337140
3.40649470 5.55872730 8.15034490
4.32930630 7.32706090 4.20538230
6.09691270 6.91357710 2.59589270
6.62217810 7.11970560 4.99377210
2.33731290 6.65940850 5.37333380
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4062 (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 : 640
total energy-change (2. order) : 0.3633196E+03 (-0.1435717E+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 = 937.71004519
-Hartree energ DENC = -2730.95395424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90942265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00236127
eigenvalues EBANDS = -276.07310336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.31958950 eV
energy without entropy = 363.31722824 energy(sigma->0) = 363.31880241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3621594E+03 (-0.3492957E+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 = 937.71004519
-Hartree energ DENC = -2730.95395424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90942265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00285851
eigenvalues EBANDS = -638.23299939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.16019071 eV
energy without entropy = 1.15733220 energy(sigma->0) = 1.15923787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9743320E+02 (-0.9714076E+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 = 937.71004519
-Hartree energ DENC = -2730.95395424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90942265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02300834
eigenvalues EBANDS = -735.68635226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.27301233 eV
energy without entropy = -96.29602067 energy(sigma->0) = -96.28068177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4008375E+01 (-0.3998768E+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 = 937.71004519
-Hartree energ DENC = -2730.95395424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90942265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02838891
eigenvalues EBANDS = -739.70010770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28138720 eV
energy without entropy = -100.30977611 energy(sigma->0) = -100.29085017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7480824E-01 (-0.7478015E-01)
number of electron 49.9999880 magnetization
augmentation part 2.6868921 magnetization
Broyden mixing:
rms(total) = 0.22361E+01 rms(broyden)= 0.22351E+01
rms(prec ) = 0.27498E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2730.95395424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90942265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02808866
eigenvalues EBANDS = -739.77461569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35619544 eV
energy without entropy = -100.38428410 energy(sigma->0) = -100.36555833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8712078E+01 (-0.3114378E+01)
number of electron 49.9999899 magnetization
augmentation part 2.1228541 magnetization
Broyden mixing:
rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2835.34663611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65812815
PAW double counting = 3118.28372584 -3056.72286534
entropy T*S EENTRO = 0.02602128
eigenvalues EBANDS = -631.88768723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64411702 eV
energy without entropy = -91.67013830 energy(sigma->0) = -91.65279078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8632958E+00 (-0.1788462E+00)
number of electron 49.9999901 magnetization
augmentation part 2.0385321 magnetization
Broyden mixing:
rms(total) = 0.48262E+00 rms(broyden)= 0.48256E+00
rms(prec ) = 0.59299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
1.1315 1.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2862.52994137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77385808
PAW double counting = 4748.05438544 -4686.61835377
entropy T*S EENTRO = 0.02616892
eigenvalues EBANDS = -605.83213485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78082117 eV
energy without entropy = -90.80699009 energy(sigma->0) = -90.78954414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4097382E+00 (-0.5647259E-01)
number of electron 49.9999900 magnetization
augmentation part 2.0590109 magnetization
Broyden mixing:
rms(total) = 0.16522E+00 rms(broyden)= 0.16519E+00
rms(prec ) = 0.23254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.1748 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2878.85014370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06655415
PAW double counting = 5488.82365754 -5427.40294935
entropy T*S EENTRO = 0.02515107
eigenvalues EBANDS = -590.37854906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37108298 eV
energy without entropy = -90.39623405 energy(sigma->0) = -90.37946667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9460909E-01 (-0.1247746E-01)
number of electron 49.9999900 magnetization
augmentation part 2.0630396 magnetization
Broyden mixing:
rms(total) = 0.47986E-01 rms(broyden)= 0.47937E-01
rms(prec ) = 0.97497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
2.2805 1.1402 1.1402 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2894.68344411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04693933
PAW double counting = 5782.83840110 -5721.46857696
entropy T*S EENTRO = 0.02672353
eigenvalues EBANDS = -575.38171316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27647389 eV
energy without entropy = -90.30319741 energy(sigma->0) = -90.28538173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9502003E-02 (-0.3000038E-02)
number of electron 49.9999900 magnetization
augmentation part 2.0564739 magnetization
Broyden mixing:
rms(total) = 0.32819E-01 rms(broyden)= 0.32810E-01
rms(prec ) = 0.68453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
2.2353 1.6788 1.0645 1.0645 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2900.51509612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30161292
PAW double counting = 5813.95743691 -5752.59891243
entropy T*S EENTRO = 0.02571614
eigenvalues EBANDS = -569.78292568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26697188 eV
energy without entropy = -90.29268802 energy(sigma->0) = -90.27554393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1930511E-02 (-0.1140894E-02)
number of electron 49.9999900 magnetization
augmentation part 2.0551087 magnetization
Broyden mixing:
rms(total) = 0.22419E-01 rms(broyden)= 0.22386E-01
rms(prec ) = 0.48465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
2.3796 2.3796 1.0586 1.0586 0.8358 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2904.75637714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40497434
PAW double counting = 5792.06032510 -5730.68073977
entropy T*S EENTRO = 0.02493100
eigenvalues EBANDS = -565.66721231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26890240 eV
energy without entropy = -90.29383340 energy(sigma->0) = -90.27721273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2207756E-02 (-0.2886203E-03)
number of electron 49.9999900 magnetization
augmentation part 2.0548435 magnetization
Broyden mixing:
rms(total) = 0.11687E-01 rms(broyden)= 0.11652E-01
rms(prec ) = 0.28049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
2.6322 2.6322 1.1837 1.1837 0.9841 0.7980 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2907.87714272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48597973
PAW double counting = 5778.30521228 -5716.91309289
entropy T*S EENTRO = 0.02589366
eigenvalues EBANDS = -562.64315660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27111015 eV
energy without entropy = -90.29700381 energy(sigma->0) = -90.27974137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4194365E-02 (-0.2675223E-03)
number of electron 49.9999900 magnetization
augmentation part 2.0569918 magnetization
Broyden mixing:
rms(total) = 0.95525E-02 rms(broyden)= 0.95495E-02
rms(prec ) = 0.18517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
3.1853 2.4669 1.8972 1.1385 1.1385 0.9412 0.7838 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2909.28393009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48051837
PAW double counting = 5758.21371083 -5696.80311901
entropy T*S EENTRO = 0.02543438
eigenvalues EBANDS = -561.25311538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27530452 eV
energy without entropy = -90.30073890 energy(sigma->0) = -90.28378264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3964513E-02 (-0.1215457E-03)
number of electron 49.9999900 magnetization
augmentation part 2.0559467 magnetization
Broyden mixing:
rms(total) = 0.36691E-02 rms(broyden)= 0.36655E-02
rms(prec ) = 0.89471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
4.5103 2.6227 2.1728 1.1369 1.1369 1.0002 0.9860 0.7695 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.00735592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52260302
PAW double counting = 5763.21882255 -5701.81023478
entropy T*S EENTRO = 0.02558531
eigenvalues EBANDS = -559.57388557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27926903 eV
energy without entropy = -90.30485433 energy(sigma->0) = -90.28779746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2487610E-02 (-0.3559768E-04)
number of electron 49.9999900 magnetization
augmentation part 2.0553728 magnetization
Broyden mixing:
rms(total) = 0.30686E-02 rms(broyden)= 0.30676E-02
rms(prec ) = 0.59433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
4.9659 2.6191 2.4088 1.2316 1.2316 1.1521 1.1521 0.9477 0.7735 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.43311854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51693142
PAW double counting = 5759.91148495 -5698.50278944
entropy T*S EENTRO = 0.02550401
eigenvalues EBANDS = -559.14496542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28175664 eV
energy without entropy = -90.30726065 energy(sigma->0) = -90.29025798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) :-0.2446685E-02 (-0.3717991E-04)
number of electron 49.9999900 magnetization
augmentation part 2.0557900 magnetization
Broyden mixing:
rms(total) = 0.22111E-02 rms(broyden)= 0.22086E-02
rms(prec ) = 0.37694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
6.0270 2.8535 2.3689 1.8806 1.1136 1.1136 0.7778 0.7778 1.0027 1.0027
0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.58976858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51280661
PAW double counting = 5760.53159005 -5699.12289436
entropy T*S EENTRO = 0.02560859
eigenvalues EBANDS = -558.98674202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28420332 eV
energy without entropy = -90.30981191 energy(sigma->0) = -90.29273952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6758727E-03 (-0.6857683E-05)
number of electron 49.9999900 magnetization
augmentation part 2.0558343 magnetization
Broyden mixing:
rms(total) = 0.16926E-02 rms(broyden)= 0.16919E-02
rms(prec ) = 0.25427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
6.1338 2.8132 2.3681 2.0110 1.2022 1.2022 1.1500 1.1500 0.7771 0.7771
0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.54283621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50704307
PAW double counting = 5759.53870680 -5698.13017880
entropy T*S EENTRO = 0.02552992
eigenvalues EBANDS = -559.02834036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28487920 eV
energy without entropy = -90.31040912 energy(sigma->0) = -90.29338917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5498852E-03 (-0.1675498E-04)
number of electron 49.9999900 magnetization
augmentation part 2.0556409 magnetization
Broyden mixing:
rms(total) = 0.15844E-02 rms(broyden)= 0.15830E-02
rms(prec ) = 0.21663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
6.7863 3.4170 2.4625 2.1752 1.0633 1.0633 1.1393 1.1393 0.7768 0.7768
1.1093 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.56706553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50740078
PAW double counting = 5761.44507096 -5700.03672687
entropy T*S EENTRO = 0.02552869
eigenvalues EBANDS = -559.00483349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28542908 eV
energy without entropy = -90.31095778 energy(sigma->0) = -90.29393865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1401084E-03 (-0.2617768E-05)
number of electron 49.9999900 magnetization
augmentation part 2.0556805 magnetization
Broyden mixing:
rms(total) = 0.91827E-03 rms(broyden)= 0.91816E-03
rms(prec ) = 0.12436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
7.1902 3.9665 2.5828 2.3706 1.6049 1.1256 1.1256 0.9967 0.9967 0.9012
0.7767 0.7767 0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.53517198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50538853
PAW double counting = 5761.17167212 -5699.76298426
entropy T*S EENTRO = 0.02553384
eigenvalues EBANDS = -559.03520383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28556919 eV
energy without entropy = -90.31110304 energy(sigma->0) = -90.29408047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.1076162E-03 (-0.2850046E-05)
number of electron 49.9999900 magnetization
augmentation part 2.0557574 magnetization
Broyden mixing:
rms(total) = 0.31867E-03 rms(broyden)= 0.31750E-03
rms(prec ) = 0.46713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
7.2878 4.2117 2.4809 2.4809 1.7421 0.9899 0.9899 1.1573 1.1573 1.0867
1.0867 0.9550 0.9550 0.7772 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.52678008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50517752
PAW double counting = 5760.94986915 -5699.54091992
entropy T*S EENTRO = 0.02552803
eigenvalues EBANDS = -559.04374788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28567681 eV
energy without entropy = -90.31120483 energy(sigma->0) = -90.29418615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6092344E-04 (-0.5686364E-06)
number of electron 49.9999900 magnetization
augmentation part 2.0556917 magnetization
Broyden mixing:
rms(total) = 0.16393E-03 rms(broyden)= 0.16380E-03
rms(prec ) = 0.25059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
7.6883 4.6835 2.8698 2.4692 2.1302 1.4907 0.9982 0.9982 1.1388 1.1388
0.7771 0.7771 0.9963 0.9963 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.53869936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50616217
PAW double counting = 5761.04029731 -5699.63168689
entropy T*S EENTRO = 0.02553044
eigenvalues EBANDS = -559.03253779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28573773 eV
energy without entropy = -90.31126817 energy(sigma->0) = -90.29424788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2452902E-04 (-0.3907199E-06)
number of electron 49.9999900 magnetization
augmentation part 2.0556572 magnetization
Broyden mixing:
rms(total) = 0.19783E-03 rms(broyden)= 0.19776E-03
rms(prec ) = 0.25524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
7.6764 4.7263 2.8803 2.4481 2.0744 1.4145 0.9856 0.9856 1.1268 1.1268
0.7771 0.7771 1.0275 1.0275 0.9539 0.9539 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.53920975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50628041
PAW double counting = 5760.83805531 -5699.42942003
entropy T*S EENTRO = 0.02553339
eigenvalues EBANDS = -559.03219797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28576226 eV
energy without entropy = -90.31129565 energy(sigma->0) = -90.29427339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2690738E-05 (-0.6378845E-07)
number of electron 49.9999900 magnetization
augmentation part 2.0556572 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.71004519
-Hartree energ DENC = -2911.53292819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50589643
PAW double counting = 5760.68551420 -5699.27675334
entropy T*S EENTRO = 0.02553166
eigenvalues EBANDS = -559.03822208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28576495 eV
energy without entropy = -90.31129661 energy(sigma->0) = -90.29427550
--------------------------------------------------------------------------------------------------------
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 -79.6660 2 -79.5525 3 -79.5576 4 -79.5640 5 -93.0506
6 -93.0548 7 -92.8951 8 -92.6516 9 -39.5985 10 -39.5779
11 -39.6076 12 -39.5881 13 -39.5097 14 -39.3988 15 -39.5495
16 -39.5549 17 -39.5851 18 -44.0107
E-fermi : -5.6818 XC(G=0): -2.6563 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1849 2.00000
2 -23.9345 2.00000
3 -23.5534 2.00000
4 -23.2642 2.00000
5 -14.0914 2.00000
6 -13.3966 2.00000
7 -12.5626 2.00000
8 -11.5170 2.00000
9 -10.4092 2.00000
10 -9.8469 2.00000
11 -9.3199 2.00000
12 -9.2840 2.00000
13 -8.7900 2.00000
14 -8.7105 2.00000
15 -8.3561 2.00000
16 -8.0534 2.00000
17 -7.8051 2.00000
18 -7.2527 2.00000
19 -7.1833 2.00000
20 -7.0680 2.00000
21 -6.7023 2.00000
22 -6.3409 2.00003
23 -6.1680 2.00313
24 -5.8835 2.05192
25 -5.8285 1.94185
26 -0.0645 0.00000
27 0.1998 0.00000
28 0.5132 0.00000
29 0.6669 0.00000
30 0.9587 0.00000
31 1.1813 0.00000
32 1.4047 0.00000
33 1.5224 0.00000
34 1.5898 0.00000
35 1.7986 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1854 2.00000
2 -23.9350 2.00000
3 -23.5538 2.00000
4 -23.2648 2.00000
5 -14.0916 2.00000
6 -13.3969 2.00000
7 -12.5629 2.00000
8 -11.5179 2.00000
9 -10.4079 2.00000
10 -9.8479 2.00000
11 -9.3232 2.00000
12 -9.2838 2.00000
13 -8.7896 2.00000
14 -8.7097 2.00000
15 -8.3564 2.00000
16 -8.0547 2.00000
17 -7.8058 2.00000
18 -7.2526 2.00000
19 -7.1838 2.00000
20 -7.0700 2.00000
21 -6.7031 2.00000
22 -6.3431 2.00003
23 -6.1692 2.00306
24 -5.8792 2.04740
25 -5.8347 1.96064
26 0.1262 0.00000
27 0.2598 0.00000
28 0.4912 0.00000
29 0.5797 0.00000
30 0.8998 0.00000
31 1.0271 0.00000
32 1.3356 0.00000
33 1.4205 0.00000
34 1.6054 0.00000
35 1.7157 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1853 2.00000
2 -23.9349 2.00000
3 -23.5538 2.00000
4 -23.2649 2.00000
5 -14.0911 2.00000
6 -13.3969 2.00000
7 -12.5645 2.00000
8 -11.5178 2.00000
9 -10.4043 2.00000
10 -9.8496 2.00000
11 -9.3233 2.00000
12 -9.2876 2.00000
13 -8.7898 2.00000
14 -8.7047 2.00000
15 -8.3578 2.00000
16 -8.0555 2.00000
17 -7.8095 2.00000
18 -7.2502 2.00000
19 -7.1842 2.00000
20 -7.0699 2.00000
21 -6.7024 2.00000
22 -6.3368 2.00004
23 -6.1733 2.00280
24 -5.8846 2.05305
25 -5.8254 1.93190
26 0.0019 0.00000
27 0.2693 0.00000
28 0.4976 0.00000
29 0.6946 0.00000
30 0.9021 0.00000
31 1.0567 0.00000
32 1.1606 0.00000
33 1.5605 0.00000
34 1.7041 0.00000
35 1.7785 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1855 2.00000
2 -23.9349 2.00000
3 -23.5538 2.00000
4 -23.2648 2.00000
5 -14.0916 2.00000
6 -13.3969 2.00000
7 -12.5630 2.00000
8 -11.5177 2.00000
9 -10.4091 2.00000
10 -9.8475 2.00000
11 -9.3203 2.00000
12 -9.2847 2.00000
13 -8.7901 2.00000
14 -8.7109 2.00000
15 -8.3562 2.00000
16 -8.0551 2.00000
17 -7.8054 2.00000
18 -7.2530 2.00000
19 -7.1840 2.00000
20 -7.0691 2.00000
21 -6.7031 2.00000
22 -6.3412 2.00003
23 -6.1691 2.00306
24 -5.8835 2.05198
25 -5.8301 1.94693
26 -0.0070 0.00000
27 0.2238 0.00000
28 0.5724 0.00000
29 0.7108 0.00000
30 0.7364 0.00000
31 1.2534 0.00000
32 1.3377 0.00000
33 1.4558 0.00000
34 1.5975 0.00000
35 1.6857 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1852 2.00000
2 -23.9349 2.00000
3 -23.5538 2.00000
4 -23.2649 2.00000
5 -14.0911 2.00000
6 -13.3969 2.00000
7 -12.5644 2.00000
8 -11.5179 2.00000
9 -10.4026 2.00000
10 -9.8502 2.00000
11 -9.3259 2.00000
12 -9.2870 2.00000
13 -8.7889 2.00000
14 -8.7031 2.00000
15 -8.3578 2.00000
16 -8.0562 2.00000
17 -7.8097 2.00000
18 -7.2494 2.00000
19 -7.1840 2.00000
20 -7.0711 2.00000
21 -6.7025 2.00000
22 -6.3384 2.00004
23 -6.1736 2.00278
24 -5.8797 2.04794
25 -5.8305 1.94819
26 0.1869 0.00000
27 0.3227 0.00000
28 0.5191 0.00000
29 0.6007 0.00000
30 0.8317 0.00000
31 1.0382 0.00000
32 1.2048 0.00000
33 1.3930 0.00000
34 1.4481 0.00000
35 1.6919 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1853 2.00000
2 -23.9350 2.00000
3 -23.5537 2.00000
4 -23.2649 2.00000
5 -14.0911 2.00000
6 -13.3969 2.00000
7 -12.5644 2.00000
8 -11.5177 2.00000
9 -10.4039 2.00000
10 -9.8499 2.00000
11 -9.3231 2.00000
12 -9.2879 2.00000
13 -8.7894 2.00000
14 -8.7045 2.00000
15 -8.3575 2.00000
16 -8.0566 2.00000
17 -7.8094 2.00000
18 -7.2497 2.00000
19 -7.1839 2.00000
20 -7.0700 2.00000
21 -6.7022 2.00000
22 -6.3364 2.00004
23 -6.1738 2.00277
24 -5.8842 2.05258
25 -5.8264 1.93532
26 0.0235 0.00000
27 0.3076 0.00000
28 0.5492 0.00000
29 0.7018 0.00000
30 0.8887 0.00000
31 0.9915 0.00000
32 1.3042 0.00000
33 1.4575 0.00000
34 1.5318 0.00000
35 1.6300 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1855 2.00000
2 -23.9350 2.00000
3 -23.5535 2.00000
4 -23.2649 2.00000
5 -14.0916 2.00000
6 -13.3970 2.00000
7 -12.5630 2.00000
8 -11.5179 2.00000
9 -10.4075 2.00000
10 -9.8482 2.00000
11 -9.3232 2.00000
12 -9.2841 2.00000
13 -8.7891 2.00000
14 -8.7094 2.00000
15 -8.3562 2.00000
16 -8.0557 2.00000
17 -7.8056 2.00000
18 -7.2518 2.00000
19 -7.1838 2.00000
20 -7.0704 2.00000
21 -6.7030 2.00000
22 -6.3426 2.00003
23 -6.1694 2.00304
24 -5.8784 2.04652
25 -5.8357 1.96350
26 0.1206 0.00000
27 0.2968 0.00000
28 0.5620 0.00000
29 0.6983 0.00000
30 0.9113 0.00000
31 0.9843 0.00000
32 1.2404 0.00000
33 1.3678 0.00000
34 1.5143 0.00000
35 1.6353 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1849 2.00000
2 -23.9346 2.00000
3 -23.5533 2.00000
4 -23.2645 2.00000
5 -14.0910 2.00000
6 -13.3967 2.00000
7 -12.5642 2.00000
8 -11.5175 2.00000
9 -10.4022 2.00000
10 -9.8502 2.00000
11 -9.3256 2.00000
12 -9.2870 2.00000
13 -8.7882 2.00000
14 -8.7028 2.00000
15 -8.3570 2.00000
16 -8.0568 2.00000
17 -7.8092 2.00000
18 -7.2483 2.00000
19 -7.1830 2.00000
20 -7.0707 2.00000
21 -6.7016 2.00000
22 -6.3374 2.00004
23 -6.1737 2.00277
24 -5.8786 2.04676
25 -5.8310 1.94983
26 0.1733 0.00000
27 0.3533 0.00000
28 0.5777 0.00000
29 0.6289 0.00000
30 0.8983 0.00000
31 1.0985 0.00000
32 1.1875 0.00000
33 1.3391 0.00000
34 1.4865 0.00000
35 1.6187 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 -16.759 -0.034 -0.018 0.006 0.042 0.022 -0.008
-16.759 20.564 0.043 0.022 -0.008 -0.054 -0.028 0.010
-0.034 0.043 -10.248 0.020 -0.051 12.658 -0.027 0.069
-0.018 0.022 0.020 -10.243 0.060 -0.027 12.651 -0.080
0.006 -0.008 -0.051 0.060 -10.336 0.069 -0.080 12.776
0.042 -0.054 12.658 -0.027 0.069 -15.554 0.037 -0.092
0.022 -0.028 -0.027 12.651 -0.080 0.037 -15.545 0.108
-0.008 0.010 0.069 -0.080 12.776 -0.092 0.108 -15.712
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.118 0.061 -0.021 0.048 0.025 -0.008
0.581 0.140 0.109 0.057 -0.019 0.021 0.011 -0.004
0.118 0.109 2.287 -0.044 0.106 0.289 -0.028 0.071
0.061 0.057 -0.044 2.287 -0.119 -0.028 0.284 -0.082
-0.021 -0.019 0.106 -0.119 2.468 0.071 -0.082 0.410
0.048 0.021 0.289 -0.028 0.071 0.041 -0.008 0.020
0.025 0.011 -0.028 0.284 -0.082 -0.008 0.041 -0.023
-0.008 -0.004 0.071 -0.082 0.410 0.020 -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 160.86609 1057.58008 -280.73824 -36.23634 -153.26776 -621.19175
Hartree 911.10504 1458.03999 542.38209 -16.64129 -91.49137 -452.43349
E(xc) -204.39918 -203.46127 -204.54964 -0.09982 -0.20799 -0.34531
Local -1659.25830 -3060.18749 -854.92534 43.60986 234.91320 1063.26567
n-local 15.57665 15.44505 16.74534 -0.60926 -0.15177 0.39818
augment 7.88970 6.24226 8.03951 0.69090 0.52309 0.26965
Kinetic 758.32546 715.85213 762.42747 9.48195 9.42648 9.57652
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3614924 -2.9561913 -3.0857479 0.1959995 -0.2561269 -0.4605276
in kB -3.7835296 -4.7363427 -4.9439153 0.3140259 -0.4103607 -0.7378469
external PRESSURE = -4.4879292 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
-----------------------------------------------------------------------------------------------
-.482E+02 0.170E+03 0.626E+02 0.507E+02 -.183E+03 -.698E+02 -.248E+01 0.137E+02 0.714E+01 0.166E-03 -.391E-03 -.847E-04
-.523E+02 -.566E+02 0.908E+02 0.382E+02 0.554E+02 -.931E+02 0.142E+02 0.141E+01 0.218E+01 -.206E-03 -.151E-03 0.186E-04
0.700E+02 0.825E+02 -.163E+03 -.685E+02 -.896E+02 0.179E+03 -.145E+01 0.711E+01 -.154E+02 -.190E-03 -.390E-03 0.340E-03
0.553E+02 -.127E+03 0.523E+02 -.272E+02 0.111E+03 -.685E+02 -.282E+02 0.164E+02 0.161E+02 0.248E-03 0.694E-04 0.978E-04
0.912E+02 0.152E+03 0.381E+01 -.936E+02 -.155E+03 -.401E+01 0.230E+01 0.274E+01 0.264E+00 -.155E-03 0.232E-04 0.320E-03
-.162E+03 0.670E+02 0.410E+02 0.166E+03 -.676E+02 -.413E+02 -.348E+01 0.708E+00 0.274E+00 0.723E-04 0.246E-03 -.141E-03
0.817E+02 -.700E+02 -.153E+03 -.832E+02 0.723E+02 0.155E+03 0.152E+01 -.238E+01 -.233E+01 0.483E-04 -.331E-03 -.553E-05
-.531E+02 -.145E+03 0.478E+02 0.536E+02 0.148E+03 -.483E+02 -.524E+00 -.379E+01 0.537E+00 -.112E-03 -.201E-03 0.433E-04
0.376E+01 0.446E+02 -.251E+02 -.345E+01 -.473E+02 0.268E+02 -.296E+00 0.265E+01 -.174E+01 -.257E-04 -.719E-04 0.206E-04
0.411E+02 0.197E+02 0.302E+02 -.435E+02 -.199E+02 -.323E+02 0.234E+01 0.214E+00 0.209E+01 -.459E-04 -.438E-04 -.815E-06
-.287E+02 0.221E+02 0.409E+02 0.299E+02 -.233E+02 -.436E+02 -.117E+01 0.116E+01 0.271E+01 0.398E-04 -.736E-04 -.674E-05
-.436E+02 0.795E+01 -.280E+02 0.457E+02 -.797E+01 0.303E+02 -.208E+01 0.389E-01 -.233E+01 0.464E-04 -.227E-04 -.171E-04
0.457E+02 -.891E+01 -.242E+02 -.489E+02 0.911E+01 0.250E+02 0.305E+01 -.200E+00 -.845E+00 -.251E-04 -.345E-04 0.253E-04
-.155E+02 -.209E+02 -.456E+02 0.174E+02 0.219E+02 0.480E+02 -.186E+01 -.105E+01 -.237E+01 -.815E-07 0.150E-04 0.143E-04
0.176E+02 -.359E+02 0.100E+02 -.202E+02 0.373E+02 -.965E+01 0.270E+01 -.143E+01 -.489E+00 0.144E-04 0.761E-04 0.195E-04
-.167E+02 -.193E+02 0.388E+02 0.177E+02 0.199E+02 -.416E+02 -.938E+00 -.594E+00 0.286E+01 -.266E-05 0.633E-04 -.607E-06
-.316E+02 -.256E+02 -.194E+02 0.336E+02 0.266E+02 0.213E+02 -.201E+01 -.101E+01 -.206E+01 -.567E-04 0.341E-04 -.199E-04
0.595E+02 -.856E+02 0.306E+02 -.639E+02 0.923E+02 -.332E+02 0.431E+01 -.670E+01 0.264E+01 0.313E-04 0.593E-04 0.242E-04
-----------------------------------------------------------------------------------------------
0.141E+02 -.290E+02 -.919E+01 0.284E-13 0.284E-13 -.568E-13 -.141E+02 0.290E+02 0.920E+01 -.152E-03 -.112E-02 0.646E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66009 2.53205 4.88587 -0.019832 -0.059533 -0.028532
5.43238 4.99472 4.15723 0.059220 0.169711 -0.055408
2.93667 3.50181 6.76517 0.036334 0.016292 0.046635
2.85178 5.88962 5.65234 -0.030079 0.039293 -0.069040
3.26242 2.29592 5.70549 -0.102167 0.035400 0.058699
5.92522 3.46367 4.43178 0.040542 0.096729 0.007893
2.54130 5.07002 7.04722 0.016539 -0.097189 0.083026
5.62748 6.62442 3.98772 -0.054325 -0.045600 0.018801
3.39928 1.05291 6.50796 0.018169 -0.044041 -0.024723
2.15476 2.19000 4.71399 0.011718 -0.011883 -0.015802
6.47889 2.91201 3.16373 -0.005064 -0.055733 0.054931
6.92620 3.44845 5.53997 0.027110 0.015429 -0.057417
1.11218 5.17111 7.43337 -0.148009 -0.000016 -0.012991
3.40649 5.55873 8.15034 0.063758 -0.011760 0.024474
4.32931 7.32706 4.20538 0.133561 -0.017395 -0.091364
6.09691 6.91358 2.59589 0.058211 -0.009832 0.080663
6.62218 7.11971 4.99377 -0.021447 -0.020772 -0.098025
2.33731 6.65941 5.37333 -0.084239 0.000902 0.078179
-----------------------------------------------------------------------------------
total drift: 0.006480 0.002022 0.015970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2857649502 eV
energy without entropy= -90.3112966068 energy(sigma->0) = -90.29427550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.231 2.981 0.004 4.216
3 1.234 2.981 0.005 4.219
4 1.242 2.959 0.010 4.211
5 0.670 0.957 0.312 1.939
6 0.669 0.959 0.315 1.943
7 0.673 0.966 0.305 1.944
8 0.685 0.971 0.201 1.857
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
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): 163.281
User time (sec): 162.337
System time (sec): 0.944
Elapsed time (sec): 163.413
Maximum memory used (kb): 889028.
Average memory used (kb): N/A
Minor page faults: 179710
Major page faults: 0
Voluntary context switches: 2757