./iterations/neb0_image04_iter220_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 06:45:53
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 0.257 0.489- 6 1.63 5 1.64
2 0.549 0.502 0.421- 6 1.63 8 1.64
3 0.291 0.349 0.676- 7 1.64 5 1.64
4 0.266 0.585 0.560- 18 0.97 7 1.65
5 0.326 0.230 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.348 0.445- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.249 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.570 0.664 0.400- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.342 0.104 0.648- 5 1.49
10 0.216 0.216 0.469- 5 1.49
11 0.647 0.290 0.320- 6 1.48
12 0.696 0.344 0.552- 6 1.48
13 0.107 0.515 0.749- 7 1.50
14 0.344 0.558 0.806- 7 1.49
15 0.442 0.734 0.426- 8 1.49
16 0.612 0.691 0.259- 8 1.49
17 0.677 0.714 0.492- 8 1.49
18 0.216 0.666 0.544- 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)
0.465383440 0.257267280 0.488793660
0.549385910 0.502465150 0.421086810
0.290879880 0.349057710 0.676434120
0.266004640 0.584611350 0.559979130
0.325838980 0.229655660 0.569708530
0.594363390 0.347699220 0.445327160
0.248971490 0.505023600 0.703638870
0.570051330 0.663817080 0.400061370
0.341806560 0.104135870 0.648157220
0.216362220 0.216476890 0.468881790
0.647332560 0.290116580 0.320172950
0.696450450 0.344244630 0.552363750
0.106962540 0.515234530 0.749270100
0.343674810 0.557739860 0.805665900
0.441848150 0.734155460 0.426464370
0.612165770 0.691393820 0.259317700
0.676877030 0.713854340 0.491824200
0.215726850 0.665568830 0.543910520
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)
0.46538344 0.25726728 0.48879366
0.54938591 0.50246515 0.42108681
0.29087988 0.34905771 0.67643412
0.26600464 0.58461135 0.55997913
0.32583898 0.22965566 0.56970853
0.59436339 0.34769922 0.44532716
0.24897149 0.50502360 0.70363887
0.57005133 0.66381708 0.40006137
0.34180656 0.10413587 0.64815722
0.21636222 0.21647689 0.46888179
0.64733256 0.29011658 0.32017295
0.69645045 0.34424463 0.55236375
0.10696254 0.51523453 0.74927010
0.34367481 0.55773986 0.80566590
0.44184815 0.73415546 0.42646437
0.61216577 0.69139382 0.25931770
0.67687703 0.71385434 0.49182420
0.21572685 0.66556883 0.54391052
position of ions in cartesian coordinates (Angst):
4.65383440 2.57267280 4.88793660
5.49385910 5.02465150 4.21086810
2.90879880 3.49057710 6.76434120
2.66004640 5.84611350 5.59979130
3.25838980 2.29655660 5.69708530
5.94363390 3.47699220 4.45327160
2.48971490 5.05023600 7.03638870
5.70051330 6.63817080 4.00061370
3.41806560 1.04135870 6.48157220
2.16362220 2.16476890 4.68881790
6.47332560 2.90116580 3.20172950
6.96450450 3.44244630 5.52363750
1.06962540 5.15234530 7.49270100
3.43674810 5.57739860 8.05665900
4.41848150 7.34155460 4.26464370
6.12165770 6.91393820 2.59317700
6.76877030 7.13854340 4.91824200
2.15726850 6.65568830 5.43910520
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4063 (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) : 0.3692485E+03 (-0.1429463E+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 = 917.06273953
-Hartree energ DENC = -2709.57667434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90572997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00336564
eigenvalues EBANDS = -270.86470612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.24854140 eV
energy without entropy = 369.25190704 energy(sigma->0) = 369.24966328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674656E+03 (-0.3559334E+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 = 917.06273953
-Hartree energ DENC = -2709.57667434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90572997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00359616
eigenvalues EBANDS = -638.33728520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78292411 eV
energy without entropy = 1.77932796 energy(sigma->0) = 1.78172539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9784939E+02 (-0.9755710E+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 = 917.06273953
-Hartree energ DENC = -2709.57667434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90572997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02616519
eigenvalues EBANDS = -736.20924251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06646417 eV
energy without entropy = -96.09262936 energy(sigma->0) = -96.07518590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4271150E+01 (-0.4262405E+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 = 917.06273953
-Hartree energ DENC = -2709.57667434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90572997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03014320
eigenvalues EBANDS = -740.48437028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33761393 eV
energy without entropy = -100.36775713 energy(sigma->0) = -100.34766166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8280036E-01 (-0.8276877E-01)
number of electron 50.0000036 magnetization
augmentation part 2.6868631 magnetization
Broyden mixing:
rms(total) = 0.22419E+01 rms(broyden)= 0.22409E+01
rms(prec ) = 0.27552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2709.57667434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90572997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02999304
eigenvalues EBANDS = -740.56702048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42041429 eV
energy without entropy = -100.45040733 energy(sigma->0) = -100.43041197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8737910E+01 (-0.3114916E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1234673 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11728E+01
rms(prec ) = 0.13114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2814.01933914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67683361
PAW double counting = 3127.12153582 -3065.56473100
entropy T*S EENTRO = 0.02589580
eigenvalues EBANDS = -632.62058979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68250397 eV
energy without entropy = -91.70839978 energy(sigma->0) = -91.69113591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8708466E+00 (-0.1789962E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0397244 magnetization
Broyden mixing:
rms(total) = 0.48415E+00 rms(broyden)= 0.48406E+00
rms(prec ) = 0.59557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.1212 1.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2841.11894808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80548703
PAW double counting = 4775.45371076 -4714.02456642
entropy T*S EENTRO = 0.02693589
eigenvalues EBANDS = -606.65216724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81165734 eV
energy without entropy = -90.83859323 energy(sigma->0) = -90.82063597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4117186E+00 (-0.5512217E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0584801 magnetization
Broyden mixing:
rms(total) = 0.17543E+00 rms(broyden)= 0.17539E+00
rms(prec ) = 0.24350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.1220 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2857.35887884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09564765
PAW double counting = 5511.75861775 -5450.34682574
entropy T*S EENTRO = 0.02524329
eigenvalues EBANDS = -591.27163359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39993875 eV
energy without entropy = -90.42518204 energy(sigma->0) = -90.40835318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9075340E-01 (-0.1408075E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0667882 magnetization
Broyden mixing:
rms(total) = 0.56434E-01 rms(broyden)= 0.56355E-01
rms(prec ) = 0.10870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.2645 1.1251 1.1251 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2871.79325663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00967123
PAW double counting = 5821.21142600 -5759.84803781
entropy T*S EENTRO = 0.02682965
eigenvalues EBANDS = -577.61370852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30918535 eV
energy without entropy = -90.33601500 energy(sigma->0) = -90.31812857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1467558E-01 (-0.3822041E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0593142 magnetization
Broyden mixing:
rms(total) = 0.35818E-01 rms(broyden)= 0.35808E-01
rms(prec ) = 0.72706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
2.2164 1.5843 1.0311 1.0311 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2878.35266794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32171556
PAW double counting = 5871.05683997 -5809.71363528
entropy T*S EENTRO = 0.02557518
eigenvalues EBANDS = -571.33022799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29450977 eV
energy without entropy = -90.32008495 energy(sigma->0) = -90.30303483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1911547E-02 (-0.1290631E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0542188 magnetization
Broyden mixing:
rms(total) = 0.27945E-01 rms(broyden)= 0.27889E-01
rms(prec ) = 0.55875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
2.3399 2.3399 1.0474 1.0474 0.7832 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2882.82403291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44068233
PAW double counting = 5843.79558826 -5782.43384500
entropy T*S EENTRO = 0.02456617
eigenvalues EBANDS = -566.99727089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29642132 eV
energy without entropy = -90.32098749 energy(sigma->0) = -90.30461004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1936520E-02 (-0.3667909E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0553622 magnetization
Broyden mixing:
rms(total) = 0.13773E-01 rms(broyden)= 0.13712E-01
rms(prec ) = 0.31502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
2.5467 2.5467 1.1695 1.1695 0.9576 0.7312 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2885.87690042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51349505
PAW double counting = 5819.94038259 -5758.55943904
entropy T*S EENTRO = 0.02553338
eigenvalues EBANDS = -564.03932013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29835784 eV
energy without entropy = -90.32389122 energy(sigma->0) = -90.30686897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3505242E-02 (-0.2921801E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0573820 magnetization
Broyden mixing:
rms(total) = 0.98599E-02 rms(broyden)= 0.98550E-02
rms(prec ) = 0.20153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.8753 2.5380 1.6908 1.1318 1.1318 0.9060 0.7274 0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2887.46448899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52796592
PAW double counting = 5803.77785091 -5742.37927337
entropy T*S EENTRO = 0.02499072
eigenvalues EBANDS = -562.48679898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30186308 eV
energy without entropy = -90.32685380 energy(sigma->0) = -90.31019332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4039398E-02 (-0.1720892E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0568670 magnetization
Broyden mixing:
rms(total) = 0.50244E-02 rms(broyden)= 0.50225E-02
rms(prec ) = 0.10662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
4.4175 2.5431 2.1284 1.1480 1.1480 0.9775 0.9281 0.7062 0.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2889.21051479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56090168
PAW double counting = 5799.30630349 -5737.90724097
entropy T*S EENTRO = 0.02503990
eigenvalues EBANDS = -560.77828251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30590248 eV
energy without entropy = -90.33094237 energy(sigma->0) = -90.31424911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2382603E-02 (-0.5208508E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0560164 magnetization
Broyden mixing:
rms(total) = 0.48003E-02 rms(broyden)= 0.47985E-02
rms(prec ) = 0.81155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
4.5436 2.5868 2.2368 1.1267 1.1267 1.1253 1.1253 0.9172 0.7222 0.7222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2889.91996783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56536913
PAW double counting = 5797.75554329 -5736.35698472
entropy T*S EENTRO = 0.02494569
eigenvalues EBANDS = -560.07508136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30828508 eV
energy without entropy = -90.33323077 energy(sigma->0) = -90.31660031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2486541E-02 (-0.6233719E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0566365 magnetization
Broyden mixing:
rms(total) = 0.34970E-02 rms(broyden)= 0.34878E-02
rms(prec ) = 0.55687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.6220 2.7325 2.2739 1.6668 1.1124 1.1124 1.0034 1.0034 0.9134 0.7211
0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.05090989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55905326
PAW double counting = 5799.66390902 -5738.26537853
entropy T*S EENTRO = 0.02515139
eigenvalues EBANDS = -559.94048760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31077162 eV
energy without entropy = -90.33592301 energy(sigma->0) = -90.31915542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9595848E-03 (-0.1651271E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0565830 magnetization
Broyden mixing:
rms(total) = 0.32514E-02 rms(broyden)= 0.32511E-02
rms(prec ) = 0.44740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
6.0571 3.0062 2.4367 2.0489 1.1407 1.1407 1.0018 1.0018 0.9333 0.9333
0.7182 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.04815604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55364929
PAW double counting = 5799.53100504 -5738.13317738
entropy T*S EENTRO = 0.02508026
eigenvalues EBANDS = -559.93802309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31173121 eV
energy without entropy = -90.33681146 energy(sigma->0) = -90.32009129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.5689918E-03 (-0.1291511E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0564425 magnetization
Broyden mixing:
rms(total) = 0.18006E-02 rms(broyden)= 0.17998E-02
rms(prec ) = 0.26648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
6.4792 3.2222 2.4399 1.9732 1.0620 1.0620 1.1749 1.1749 1.0514 0.7190
0.7190 0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.09402735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55405811
PAW double counting = 5801.42731985 -5740.02955272
entropy T*S EENTRO = 0.02509381
eigenvalues EBANDS = -559.89308262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31230020 eV
energy without entropy = -90.33739401 energy(sigma->0) = -90.32066480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1984299E-03 (-0.3657893E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0563605 magnetization
Broyden mixing:
rms(total) = 0.83072E-03 rms(broyden)= 0.82882E-03
rms(prec ) = 0.12266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
6.8135 3.5130 2.5031 2.1675 1.3804 1.1427 1.1427 0.9650 0.9650 0.9075
0.7205 0.7205 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.06650857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55273377
PAW double counting = 5801.19227250 -5739.79404069
entropy T*S EENTRO = 0.02505377
eigenvalues EBANDS = -559.91990014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31249863 eV
energy without entropy = -90.33755240 energy(sigma->0) = -90.32084988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1756057E-03 (-0.2257061E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0563946 magnetization
Broyden mixing:
rms(total) = 0.61183E-03 rms(broyden)= 0.61032E-03
rms(prec ) = 0.83217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
7.2863 4.0236 2.5920 2.3866 1.6177 1.0377 1.0377 1.1807 1.1807 0.7212
0.7212 0.9364 0.9364 1.0007 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.05783816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55243832
PAW double counting = 5800.52643682 -5739.12788085
entropy T*S EENTRO = 0.02503211
eigenvalues EBANDS = -559.92875321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31267423 eV
energy without entropy = -90.33770635 energy(sigma->0) = -90.32101827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.8328644E-04 (-0.8398828E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0563410 magnetization
Broyden mixing:
rms(total) = 0.57367E-03 rms(broyden)= 0.57322E-03
rms(prec ) = 0.79061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
7.6451 4.4026 2.5424 2.5424 1.5847 1.5847 1.0275 1.0275 1.1865 1.1865
0.7202 0.7202 1.0259 1.0259 0.9103 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.05698540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55261638
PAW double counting = 5800.24445753 -5738.84595577
entropy T*S EENTRO = 0.02501821
eigenvalues EBANDS = -559.92979919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31275752 eV
energy without entropy = -90.33777573 energy(sigma->0) = -90.32109692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2989290E-04 (-0.6082872E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0563399 magnetization
Broyden mixing:
rms(total) = 0.18594E-03 rms(broyden)= 0.18530E-03
rms(prec ) = 0.25965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
7.6566 4.5737 2.6135 2.5163 1.6443 1.6443 1.0513 1.0513 1.2057 1.2057
0.7205 0.7205 0.9836 0.9836 0.9074 0.9074 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.05599308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55259685
PAW double counting = 5800.13617705 -5738.73773794
entropy T*S EENTRO = 0.02503062
eigenvalues EBANDS = -559.93075164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31278741 eV
energy without entropy = -90.33781803 energy(sigma->0) = -90.32113095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.7321181E-05 (-0.2091833E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0563399 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.06273953
-Hartree energ DENC = -2890.05609534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55261995
PAW double counting = 5800.08110380 -5738.68266865
entropy T*S EENTRO = 0.02503473
eigenvalues EBANDS = -559.93067994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31279473 eV
energy without entropy = -90.33782946 energy(sigma->0) = -90.32113964
--------------------------------------------------------------------------------------------------------
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 -79.6627 2 -79.5942 3 -79.6219 4 -79.5457 5 -93.0731
6 -93.0219 7 -92.9361 8 -92.6167 9 -39.5885 10 -39.5548
11 -39.6227 12 -39.6237 13 -39.5141 14 -39.4448 15 -39.5731
16 -39.5217 17 -39.5772 18 -44.0001
E-fermi : -5.6918 XC(G=0): -2.6606 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2034 2.00000
2 -23.9524 2.00000
3 -23.6055 2.00000
4 -23.3037 2.00000
5 -14.1220 2.00000
6 -13.4155 2.00000
7 -12.5210 2.00000
8 -11.5062 2.00000
9 -10.4262 2.00000
10 -9.8575 2.00000
11 -9.3619 2.00000
12 -9.3196 2.00000
13 -8.7854 2.00000
14 -8.6996 2.00000
15 -8.4168 2.00000
16 -8.0585 2.00000
17 -7.8330 2.00000
18 -7.2804 2.00000
19 -7.2031 2.00000
20 -7.1173 2.00000
21 -6.6960 2.00000
22 -6.3645 2.00002
23 -6.1776 2.00317
24 -5.8841 2.04131
25 -5.8421 1.95304
26 -0.0698 0.00000
27 0.1991 0.00000
28 0.4996 0.00000
29 0.6549 0.00000
30 0.9758 0.00000
31 1.1677 0.00000
32 1.4151 0.00000
33 1.5090 0.00000
34 1.6162 0.00000
35 1.7999 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2040 2.00000
2 -23.9528 2.00000
3 -23.6059 2.00000
4 -23.3042 2.00000
5 -14.1222 2.00000
6 -13.4158 2.00000
7 -12.5213 2.00000
8 -11.5072 2.00000
9 -10.4248 2.00000
10 -9.8586 2.00000
11 -9.3627 2.00000
12 -9.3221 2.00000
13 -8.7851 2.00000
14 -8.6983 2.00000
15 -8.4173 2.00000
16 -8.0599 2.00000
17 -7.8338 2.00000
18 -7.2801 2.00000
19 -7.2031 2.00000
20 -7.1194 2.00000
21 -6.6972 2.00000
22 -6.3667 2.00002
23 -6.1786 2.00310
24 -5.8799 2.03553
25 -5.8486 1.97156
26 0.1296 0.00000
27 0.2481 0.00000
28 0.4827 0.00000
29 0.5752 0.00000
30 0.9059 0.00000
31 1.0232 0.00000
32 1.3554 0.00000
33 1.4451 0.00000
34 1.6575 0.00000
35 1.7038 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2038 2.00000
2 -23.9528 2.00000
3 -23.6060 2.00000
4 -23.3043 2.00000
5 -14.1217 2.00000
6 -13.4158 2.00000
7 -12.5227 2.00000
8 -11.5070 2.00000
9 -10.4214 2.00000
10 -9.8603 2.00000
11 -9.3687 2.00000
12 -9.3195 2.00000
13 -8.7852 2.00000
14 -8.6936 2.00000
15 -8.4188 2.00000
16 -8.0602 2.00000
17 -7.8381 2.00000
18 -7.2754 2.00000
19 -7.2071 2.00000
20 -7.1187 2.00000
21 -6.6959 2.00000
22 -6.3616 2.00002
23 -6.1823 2.00286
24 -5.8850 2.04243
25 -5.8392 1.94402
26 0.0057 0.00000
27 0.2702 0.00000
28 0.4934 0.00000
29 0.6923 0.00000
30 0.8908 0.00000
31 1.0432 0.00000
32 1.1398 0.00000
33 1.5796 0.00000
34 1.7455 0.00000
35 1.7644 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2040 2.00000
2 -23.9528 2.00000
3 -23.6059 2.00000
4 -23.3042 2.00000
5 -14.1222 2.00000
6 -13.4157 2.00000
7 -12.5214 2.00000
8 -11.5069 2.00000
9 -10.4262 2.00000
10 -9.8581 2.00000
11 -9.3622 2.00000
12 -9.3204 2.00000
13 -8.7856 2.00000
14 -8.7000 2.00000
15 -8.4172 2.00000
16 -8.0599 2.00000
17 -7.8334 2.00000
18 -7.2808 2.00000
19 -7.2033 2.00000
20 -7.1186 2.00000
21 -6.6968 2.00000
22 -6.3648 2.00002
23 -6.1786 2.00310
24 -5.8840 2.04120
25 -5.8438 1.95822
26 -0.0135 0.00000
27 0.2242 0.00000
28 0.5590 0.00000
29 0.7050 0.00000
30 0.7207 0.00000
31 1.2584 0.00000
32 1.3559 0.00000
33 1.4556 0.00000
34 1.6081 0.00000
35 1.6640 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2038 2.00000
2 -23.9527 2.00000
3 -23.6060 2.00000
4 -23.3043 2.00000
5 -14.1217 2.00000
6 -13.4159 2.00000
7 -12.5225 2.00000
8 -11.5071 2.00000
9 -10.4195 2.00000
10 -9.8609 2.00000
11 -9.3688 2.00000
12 -9.3215 2.00000
13 -8.7843 2.00000
14 -8.6917 2.00000
15 -8.4188 2.00000
16 -8.0611 2.00000
17 -7.8384 2.00000
18 -7.2745 2.00000
19 -7.2065 2.00000
20 -7.1201 2.00000
21 -6.6963 2.00000
22 -6.3633 2.00002
23 -6.1826 2.00284
24 -5.8801 2.03589
25 -5.8444 1.95997
26 0.1955 0.00000
27 0.3261 0.00000
28 0.5208 0.00000
29 0.5833 0.00000
30 0.8339 0.00000
31 1.0297 0.00000
32 1.2054 0.00000
33 1.3961 0.00000
34 1.4512 0.00000
35 1.7203 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2038 2.00000
2 -23.9528 2.00000
3 -23.6058 2.00000
4 -23.3043 2.00000
5 -14.1217 2.00000
6 -13.4158 2.00000
7 -12.5227 2.00000
8 -11.5069 2.00000
9 -10.4210 2.00000
10 -9.8605 2.00000
11 -9.3684 2.00000
12 -9.3198 2.00000
13 -8.7848 2.00000
14 -8.6933 2.00000
15 -8.4187 2.00000
16 -8.0611 2.00000
17 -7.8380 2.00000
18 -7.2752 2.00000
19 -7.2064 2.00000
20 -7.1190 2.00000
21 -6.6956 2.00000
22 -6.3613 2.00002
23 -6.1828 2.00283
24 -5.8845 2.04180
25 -5.8402 1.94713
26 0.0281 0.00000
27 0.3217 0.00000
28 0.5212 0.00000
29 0.6964 0.00000
30 0.8650 0.00000
31 0.9807 0.00000
32 1.3094 0.00000
33 1.4420 0.00000
34 1.5432 0.00000
35 1.6375 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2040 2.00000
2 -23.9527 2.00000
3 -23.6057 2.00000
4 -23.3043 2.00000
5 -14.1222 2.00000
6 -13.4158 2.00000
7 -12.5214 2.00000
8 -11.5071 2.00000
9 -10.4244 2.00000
10 -9.8588 2.00000
11 -9.3625 2.00000
12 -9.3226 2.00000
13 -8.7847 2.00000
14 -8.6981 2.00000
15 -8.4173 2.00000
16 -8.0608 2.00000
17 -7.8336 2.00000
18 -7.2797 2.00000
19 -7.2029 2.00000
20 -7.1199 2.00000
21 -6.6971 2.00000
22 -6.3663 2.00002
23 -6.1788 2.00308
24 -5.8788 2.03403
25 -5.8496 1.97425
26 0.1247 0.00000
27 0.2811 0.00000
28 0.5605 0.00000
29 0.6793 0.00000
30 0.9428 0.00000
31 0.9648 0.00000
32 1.2451 0.00000
33 1.3664 0.00000
34 1.5158 0.00000
35 1.6477 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2034 2.00000
2 -23.9524 2.00000
3 -23.6055 2.00000
4 -23.3039 2.00000
5 -14.1216 2.00000
6 -13.4156 2.00000
7 -12.5224 2.00000
8 -11.5068 2.00000
9 -10.4191 2.00000
10 -9.8609 2.00000
11 -9.3685 2.00000
12 -9.3216 2.00000
13 -8.7836 2.00000
14 -8.6913 2.00000
15 -8.4182 2.00000
16 -8.0615 2.00000
17 -7.8379 2.00000
18 -7.2735 2.00000
19 -7.2054 2.00000
20 -7.1199 2.00000
21 -6.6955 2.00000
22 -6.3622 2.00002
23 -6.1825 2.00284
24 -5.8790 2.03426
25 -5.8449 1.96140
26 0.1804 0.00000
27 0.3658 0.00000
28 0.5822 0.00000
29 0.6037 0.00000
30 0.8907 0.00000
31 1.0757 0.00000
32 1.1616 0.00000
33 1.3417 0.00000
34 1.5097 0.00000
35 1.6293 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 -0.031 -0.019 0.005 0.039 0.023 -0.006
-16.759 20.563 0.039 0.024 -0.006 -0.050 -0.030 0.007
-0.031 0.039 -10.246 0.020 -0.053 12.655 -0.027 0.071
-0.019 0.024 0.020 -10.240 0.059 -0.027 12.648 -0.079
0.005 -0.006 -0.053 0.059 -10.337 0.071 -0.079 12.778
0.039 -0.050 12.655 -0.027 0.071 -15.550 0.036 -0.096
0.023 -0.030 -0.027 12.648 -0.079 0.036 -15.540 0.106
-0.006 0.007 0.071 -0.079 12.778 -0.096 0.106 -15.714
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.108 0.063 -0.016 0.043 0.026 -0.007
0.583 0.140 0.099 0.060 -0.015 0.019 0.012 -0.003
0.108 0.099 2.286 -0.045 0.109 0.289 -0.028 0.073
0.063 0.060 -0.045 2.288 -0.118 -0.028 0.283 -0.080
-0.016 -0.015 0.109 -0.118 2.475 0.073 -0.080 0.414
0.043 0.019 0.289 -0.028 0.073 0.041 -0.008 0.021
0.026 0.012 -0.028 0.283 -0.080 -0.008 0.041 -0.022
-0.007 -0.003 0.073 -0.080 0.414 0.021 -0.022 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 219.37301 1028.42392 -330.73626 -44.45247 -150.98037 -587.59584
Hartree 965.79212 1424.64679 499.61530 -20.57370 -95.34280 -426.98193
E(xc) -204.49185 -203.52876 -204.63530 -0.11515 -0.17491 -0.33787
Local -1773.55010 -2995.82263 -763.05850 54.91842 238.61280 1003.37949
n-local 16.07696 15.89163 16.26525 -0.59675 0.04204 0.59989
augment 7.91723 6.10645 8.11740 0.72179 0.37017 0.31478
Kinetic 758.64892 714.40779 764.59919 10.10255 7.26994 10.23781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7006546 -2.3417485 -2.2998617 0.0046840 -0.2031411 -0.3836778
in kB -4.3269276 -3.7518963 -3.6847863 0.0075046 -0.3254680 -0.6147199
external PRESSURE = -3.9212034 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.163E+03 0.636E+02 0.481E+02 -.176E+03 -.712E+02 -.186E+01 0.126E+02 0.768E+01 -.922E-04 -.104E-02 -.235E-03
-.519E+02 -.605E+02 0.780E+02 0.383E+02 0.594E+02 -.786E+02 0.136E+02 0.106E+01 0.601E+00 -.198E-03 0.243E-03 0.373E-04
0.664E+02 0.835E+02 -.164E+03 -.646E+02 -.909E+02 0.180E+03 -.178E+01 0.738E+01 -.157E+02 -.348E-03 0.796E-03 0.270E-03
0.639E+02 -.120E+03 0.731E+02 -.393E+02 0.101E+03 -.947E+02 -.245E+02 0.184E+02 0.215E+02 0.586E-03 -.300E-03 0.867E-03
0.885E+02 0.153E+03 0.484E+01 -.907E+02 -.156E+03 -.530E+01 0.207E+01 0.286E+01 0.431E+00 0.405E-03 -.316E-03 -.365E-03
-.158E+03 0.680E+02 0.399E+02 0.162E+03 -.690E+02 -.404E+02 -.404E+01 0.106E+01 0.476E+00 -.421E-03 -.110E-03 -.187E-04
0.749E+02 -.713E+02 -.155E+03 -.760E+02 0.737E+02 0.157E+03 0.978E+00 -.235E+01 -.191E+01 -.116E-03 0.301E-03 0.285E-03
-.504E+02 -.145E+03 0.465E+02 0.509E+02 0.148E+03 -.472E+02 -.484E+00 -.349E+01 0.572E+00 -.206E-03 -.477E-04 0.882E-04
0.289E+01 0.448E+02 -.244E+02 -.254E+01 -.474E+02 0.261E+02 -.345E+00 0.267E+01 -.168E+01 0.203E-04 -.111E-03 -.355E-05
0.401E+02 0.204E+02 0.306E+02 -.423E+02 -.207E+02 -.327E+02 0.228E+01 0.273E+00 0.212E+01 -.591E-06 -.466E-04 -.393E-04
-.283E+02 0.229E+02 0.412E+02 0.295E+02 -.242E+02 -.441E+02 -.116E+01 0.127E+01 0.275E+01 0.297E-04 -.141E-03 -.717E-04
-.435E+02 0.885E+01 -.276E+02 0.458E+02 -.896E+01 0.300E+02 -.221E+01 0.709E-01 -.231E+01 0.654E-04 -.506E-04 0.467E-04
0.442E+02 -.848E+01 -.262E+02 -.471E+02 0.862E+01 0.272E+02 0.296E+01 -.210E+00 -.939E+00 0.894E-04 -.157E-04 -.576E-05
-.179E+02 -.223E+02 -.441E+02 0.199E+02 0.234E+02 0.463E+02 -.203E+01 -.111E+01 -.216E+01 -.763E-04 0.145E-04 -.733E-04
0.176E+02 -.352E+02 0.697E+01 -.203E+02 0.367E+02 -.639E+01 0.273E+01 -.145E+01 -.574E+00 -.116E-04 0.107E-03 0.371E-04
-.154E+02 -.189E+02 0.392E+02 0.162E+02 0.195E+02 -.421E+02 -.860E+00 -.578E+00 0.290E+01 0.405E-05 0.103E-03 -.359E-04
-.320E+02 -.253E+02 -.174E+02 0.341E+02 0.263E+02 0.193E+02 -.220E+01 -.103E+01 -.188E+01 -.592E-04 0.656E-04 -.804E-05
0.579E+02 -.891E+02 0.209E+02 -.622E+02 0.962E+02 -.225E+02 0.426E+01 -.705E+01 0.164E+01 0.607E-05 0.119E-03 0.670E-04
-----------------------------------------------------------------------------------------------
0.126E+02 -.304E+02 -.134E+02 0.568E-13 -.426E-13 -.284E-13 -.126E+02 0.304E+02 0.135E+02 -.323E-03 -.433E-03 0.841E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65383 2.57267 4.88794 -0.003597 -0.036177 0.047780
5.49386 5.02465 4.21087 -0.009665 -0.047159 -0.053735
2.90880 3.49058 6.76434 -0.020025 -0.078264 0.003808
2.66005 5.84611 5.59979 0.047762 -0.030091 -0.063476
3.25839 2.29656 5.69709 -0.109036 -0.053322 -0.024906
5.94363 3.47699 4.45327 -0.094943 0.072726 0.001997
2.48971 5.05024 7.03639 -0.061089 0.060124 0.041104
5.70051 6.63817 4.00061 0.070790 0.126427 -0.101933
3.41807 1.04136 6.48157 0.006482 0.023806 -0.010167
2.16362 2.16477 4.68882 0.042757 0.030694 0.058049
6.47333 2.90117 3.20173 0.064164 -0.065778 -0.201973
6.96450 3.44245 5.52364 0.117823 -0.032383 0.184000
1.06963 5.15235 7.49270 0.066105 -0.072824 0.053351
3.43675 5.57740 8.05666 -0.036227 0.004082 0.032961
4.41848 7.34155 4.26464 0.028972 0.039932 0.008050
6.12166 6.91394 2.59318 0.008180 -0.031569 0.002817
6.76877 7.13854 4.91824 -0.027900 0.005999 0.029143
2.15727 6.65569 5.43911 -0.090554 0.083776 -0.006868
-----------------------------------------------------------------------------------
total drift: 0.020413 0.012924 0.009258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3127947338 eV
energy without entropy= -90.3378294594 energy(sigma->0) = -90.32113964
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.222
2 1.231 2.986 0.004 4.222
3 1.234 2.981 0.005 4.219
4 1.244 2.955 0.010 4.209
5 0.669 0.955 0.311 1.935
6 0.670 0.968 0.319 1.957
7 0.674 0.963 0.304 1.940
8 0.686 0.980 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.510
User time (sec): 159.618
System time (sec): 0.892
Elapsed time (sec): 160.696
Maximum memory used (kb): 895072.
Average memory used (kb): N/A
Minor page faults: 173600
Major page faults: 0
Voluntary context switches: 3213