iterations/neb0_image01_iter149_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 03:26:08
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 0.251 0.476- 6 1.64 5 1.65
2 0.555 0.477 0.356- 8 1.64 6 1.65
3 0.327 0.378 0.669- 5 1.64 7 1.65
4 0.267 0.643 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.565- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.257 0.514 0.731- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.537 0.639 0.365- 15 1.49 16 1.49 17 1.51 2 1.64
9 0.325 0.125 0.644- 5 1.49
10 0.211 0.260 0.472- 5 1.49
11 0.668 0.252 0.327- 6 1.48
12 0.684 0.365 0.545- 6 1.49
13 0.111 0.493 0.750- 7 1.49
14 0.330 0.540 0.858- 7 1.49
15 0.397 0.673 0.327- 8 1.49
16 0.635 0.707 0.275- 8 1.49
17 0.560 0.687 0.506- 8 1.51
18 0.355 0.682 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465688850 0.250916520 0.476330790
0.555401550 0.476637640 0.355564020
0.326526660 0.378340290 0.668721520
0.267390280 0.643276580 0.628279910
0.327253050 0.250920330 0.565300530
0.597606100 0.334707400 0.427789960
0.257357570 0.514151140 0.730871250
0.536706730 0.639423710 0.365271530
0.324775220 0.124523430 0.643827130
0.211271640 0.259973120 0.472007900
0.668054150 0.252397180 0.326719100
0.683808830 0.365126840 0.545435310
0.111393610 0.492675280 0.750400870
0.330366810 0.539872750 0.857818910
0.397347450 0.673129440 0.326550660
0.634779690 0.707094020 0.275155340
0.559684810 0.687232080 0.506138380
0.354672990 0.682120150 0.608874830
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)
0.46568885 0.25091652 0.47633079
0.55540155 0.47663764 0.35556402
0.32652666 0.37834029 0.66872152
0.26739028 0.64327658 0.62827991
0.32725305 0.25092033 0.56530053
0.59760610 0.33470740 0.42778996
0.25735757 0.51415114 0.73087125
0.53670673 0.63942371 0.36527153
0.32477522 0.12452343 0.64382713
0.21127164 0.25997312 0.47200790
0.66805415 0.25239718 0.32671910
0.68380883 0.36512684 0.54543531
0.11139361 0.49267528 0.75040087
0.33036681 0.53987275 0.85781891
0.39734745 0.67312944 0.32655066
0.63477969 0.70709402 0.27515534
0.55968481 0.68723208 0.50613838
0.35467299 0.68212015 0.60887483
position of ions in cartesian coordinates (Angst):
4.65688850 2.50916520 4.76330790
5.55401550 4.76637640 3.55564020
3.26526660 3.78340290 6.68721520
2.67390280 6.43276580 6.28279910
3.27253050 2.50920330 5.65300530
5.97606100 3.34707400 4.27789960
2.57357570 5.14151140 7.30871250
5.36706730 6.39423710 3.65271530
3.24775220 1.24523430 6.43827130
2.11271640 2.59973120 4.72007900
6.68054150 2.52397180 3.26719100
6.83808830 3.65126840 5.45435310
1.11393610 4.92675280 7.50400870
3.30366810 5.39872750 8.57818910
3.97347450 6.73129440 3.26550660
6.34779690 7.07094020 2.75155340
5.59684810 6.87232080 5.06138380
3.54672990 6.82120150 6.08874830
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1340
Maximum index for augmentation-charges 4066 (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) : 0.3655810E+03 (-0.1429705E+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 = 843.57380755
-Hartree energ DENC = -2638.47399108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83876851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00005989
eigenvalues EBANDS = -272.08242609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.58103678 eV
energy without entropy = 365.58097689 energy(sigma->0) = 365.58101682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3623727E+03 (-0.3495169E+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 = 843.57380755
-Hartree energ DENC = -2638.47399108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83876851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00315440
eigenvalues EBANDS = -634.45818128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20837609 eV
energy without entropy = 3.20522170 energy(sigma->0) = 3.20732463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9877071E+02 (-0.9842126E+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 = 843.57380755
-Hartree energ DENC = -2638.47399108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83876851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02187294
eigenvalues EBANDS = -733.24761435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56233843 eV
energy without entropy = -95.58421137 energy(sigma->0) = -95.56962941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4636204E+01 (-0.4624987E+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 = 843.57380755
-Hartree energ DENC = -2638.47399108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83876851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02938113
eigenvalues EBANDS = -737.89132606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19854196 eV
energy without entropy = -100.22792308 energy(sigma->0) = -100.20833567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9329024E-01 (-0.9324058E-01)
number of electron 49.9999913 magnetization
augmentation part 2.6710583 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2638.47399108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83876851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02894256
eigenvalues EBANDS = -737.98417773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29183219 eV
energy without entropy = -100.32077475 energy(sigma->0) = -100.30147971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8616882E+01 (-0.3100568E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1070773 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.12964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2741.28047607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60318559
PAW double counting = 3102.75092615 -3041.16141743
entropy T*S EENTRO = 0.02542038
eigenvalues EBANDS = -631.82154747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67495010 eV
energy without entropy = -91.70037048 energy(sigma->0) = -91.68342356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7993026E+00 (-0.1830454E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0209454 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.58885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
1.1415 1.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2767.23482373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68331475
PAW double counting = 4718.84091797 -4657.35909024
entropy T*S EENTRO = 0.02385853
eigenvalues EBANDS = -607.03878350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87564748 eV
energy without entropy = -90.89950601 energy(sigma->0) = -90.88360032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3750351E+00 (-0.5554244E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0440105 magnetization
Broyden mixing:
rms(total) = 0.16626E+00 rms(broyden)= 0.16625E+00
rms(prec ) = 0.22535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2005 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2782.09508124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92375759
PAW double counting = 5437.99560769 -5376.51474982
entropy T*S EENTRO = 0.02128621
eigenvalues EBANDS = -593.04039153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50061234 eV
energy without entropy = -90.52189855 energy(sigma->0) = -90.50770774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8164400E-01 (-0.1315057E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0472626 magnetization
Broyden mixing:
rms(total) = 0.42238E-01 rms(broyden)= 0.42216E-01
rms(prec ) = 0.83171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.3920 1.1090 1.1090 1.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2797.80342383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94244984
PAW double counting = 5740.72593195 -5679.30050019
entropy T*S EENTRO = 0.02020751
eigenvalues EBANDS = -578.21259237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41896834 eV
energy without entropy = -90.43917585 energy(sigma->0) = -90.42570418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4555674E-02 (-0.4765053E-02)
number of electron 49.9999927 magnetization
augmentation part 2.0362221 magnetization
Broyden mixing:
rms(total) = 0.32420E-01 rms(broyden)= 0.32405E-01
rms(prec ) = 0.53935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.2689 2.2689 0.9260 1.1299 1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2806.45500152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31403296
PAW double counting = 5778.12587839 -5716.71598115
entropy T*S EENTRO = 0.01950028
eigenvalues EBANDS = -569.91180036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41441266 eV
energy without entropy = -90.43391294 energy(sigma->0) = -90.42091276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4157666E-02 (-0.8214353E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0400662 magnetization
Broyden mixing:
rms(total) = 0.11757E-01 rms(broyden)= 0.11754E-01
rms(prec ) = 0.30432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
2.6595 1.9672 1.0064 1.2303 1.2143 1.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2807.01183132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23915394
PAW double counting = 5719.74684946 -5658.30142215
entropy T*S EENTRO = 0.01931200
eigenvalues EBANDS = -569.31959100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41857033 eV
energy without entropy = -90.43788233 energy(sigma->0) = -90.42500766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3305926E-02 (-0.6375249E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0434471 magnetization
Broyden mixing:
rms(total) = 0.13161E-01 rms(broyden)= 0.13153E-01
rms(prec ) = 0.23074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.6123 2.6123 0.9600 1.1334 1.1334 1.0586 1.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2809.56912346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32246962
PAW double counting = 5723.82139161 -5662.36672363
entropy T*S EENTRO = 0.01898068
eigenvalues EBANDS = -566.85782984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42187626 eV
energy without entropy = -90.44085694 energy(sigma->0) = -90.42820315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2490914E-02 (-0.1534165E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0415808 magnetization
Broyden mixing:
rms(total) = 0.77469E-02 rms(broyden)= 0.77453E-02
rms(prec ) = 0.14676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
3.2654 2.5901 1.9024 0.9218 1.0859 1.0859 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2810.52287556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31885589
PAW double counting = 5708.58268854 -5647.12623307
entropy T*S EENTRO = 0.01889582
eigenvalues EBANDS = -565.90465753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42436717 eV
energy without entropy = -90.44326299 energy(sigma->0) = -90.43066578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3203392E-02 (-0.1612681E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0399791 magnetization
Broyden mixing:
rms(total) = 0.73734E-02 rms(broyden)= 0.73700E-02
rms(prec ) = 0.10588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6960
4.2826 2.4225 2.4225 1.1529 1.1529 1.0529 0.8763 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2811.99100775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35621738
PAW double counting = 5718.08672818 -5656.63064673
entropy T*S EENTRO = 0.01869927
eigenvalues EBANDS = -564.47651966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42757056 eV
energy without entropy = -90.44626984 energy(sigma->0) = -90.43380365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1543387E-02 (-0.2900539E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0392732 magnetization
Broyden mixing:
rms(total) = 0.57080E-02 rms(broyden)= 0.57072E-02
rms(prec ) = 0.80147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
4.7830 2.5028 2.5028 1.0686 1.0686 1.1159 1.1159 1.0703 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.47524224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36972268
PAW double counting = 5720.98281524 -5659.52843622
entropy T*S EENTRO = 0.01860671
eigenvalues EBANDS = -564.00553888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42911395 eV
energy without entropy = -90.44772066 energy(sigma->0) = -90.43531619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1317862E-02 (-0.1137487E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0415533 magnetization
Broyden mixing:
rms(total) = 0.38769E-02 rms(broyden)= 0.38703E-02
rms(prec ) = 0.54475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
5.7995 2.7597 2.6421 1.7318 1.0324 1.0324 1.1108 1.1108 0.9892 0.9892
0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.37277255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35408579
PAW double counting = 5714.48522924 -5653.02652612
entropy T*S EENTRO = 0.01863903
eigenvalues EBANDS = -564.09804595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43043181 eV
energy without entropy = -90.44907084 energy(sigma->0) = -90.43664482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.8554427E-03 (-0.1530895E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0414102 magnetization
Broyden mixing:
rms(total) = 0.32116E-02 rms(broyden)= 0.32114E-02
rms(prec ) = 0.40045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
6.3114 2.9513 2.2888 2.2888 1.0203 1.0203 1.1185 1.1185 1.0399 1.0399
0.9822 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.44842927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35313413
PAW double counting = 5715.46267873 -5654.00523432
entropy T*S EENTRO = 0.01864708
eigenvalues EBANDS = -564.02104236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43128725 eV
energy without entropy = -90.44993433 energy(sigma->0) = -90.43750295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3006959E-03 (-0.5912846E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0414190 magnetization
Broyden mixing:
rms(total) = 0.20618E-02 rms(broyden)= 0.20615E-02
rms(prec ) = 0.26250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
6.9599 3.5785 2.5662 2.2261 1.7335 1.0626 1.0626 1.1285 1.1285 1.0286
1.0286 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.38672755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34800592
PAW double counting = 5715.49680112 -5654.03847843
entropy T*S EENTRO = 0.01860590
eigenvalues EBANDS = -564.07875367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43158795 eV
energy without entropy = -90.45019385 energy(sigma->0) = -90.43778992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2174442E-03 (-0.1058154E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0406126 magnetization
Broyden mixing:
rms(total) = 0.87359E-03 rms(broyden)= 0.87121E-03
rms(prec ) = 0.11001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.1925 3.9239 2.5940 2.1899 1.6297 1.0509 1.0509 1.0914 1.0914 1.1098
1.1098 0.9648 0.8488 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.46089605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35293539
PAW double counting = 5720.04137906 -5658.58424273
entropy T*S EENTRO = 0.01857657
eigenvalues EBANDS = -564.00851639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43180539 eV
energy without entropy = -90.45038197 energy(sigma->0) = -90.43799759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2281854E-04 (-0.1228966E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0406670 magnetization
Broyden mixing:
rms(total) = 0.84471E-03 rms(broyden)= 0.84458E-03
rms(prec ) = 0.10331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8845
7.3115 3.9723 2.6041 1.9975 1.9975 1.0914 1.0914 1.1766 1.1766 1.1808
1.1808 0.9802 0.8617 0.8224 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.44473687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35194829
PAW double counting = 5719.24120248 -5657.78385549
entropy T*S EENTRO = 0.01858968
eigenvalues EBANDS = -564.02393504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43182821 eV
energy without entropy = -90.45041789 energy(sigma->0) = -90.43802477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4332324E-04 (-0.7984449E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0407250 magnetization
Broyden mixing:
rms(total) = 0.66568E-03 rms(broyden)= 0.66557E-03
rms(prec ) = 0.84308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
7.5314 4.2305 2.5266 2.5266 2.1225 1.0911 1.0911 1.0343 1.0343 1.3036
1.1226 1.1226 0.9266 0.9266 0.9026 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.44249131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35219616
PAW double counting = 5718.29634452 -5656.83912140
entropy T*S EENTRO = 0.01860795
eigenvalues EBANDS = -564.02636620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43187154 eV
energy without entropy = -90.45047948 energy(sigma->0) = -90.43807419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1658536E-04 (-0.3567850E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0407233 magnetization
Broyden mixing:
rms(total) = 0.41551E-03 rms(broyden)= 0.41546E-03
rms(prec ) = 0.52628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9040
7.6660 4.5582 2.7916 2.7916 2.0974 1.5644 1.0862 1.0862 1.1050 1.1050
1.1078 1.1078 0.9223 0.9223 0.8905 0.8549 0.7114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.43363417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35179276
PAW double counting = 5717.85418099 -5656.39686508
entropy T*S EENTRO = 0.01860197
eigenvalues EBANDS = -564.03492334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43188812 eV
energy without entropy = -90.45049009 energy(sigma->0) = -90.43808878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5694161E-05 (-0.7842271E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0407233 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.57380755
-Hartree energ DENC = -2812.42403876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35122266
PAW double counting = 5717.57952958 -5656.12199933
entropy T*S EENTRO = 0.01859062
eigenvalues EBANDS = -564.04415733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43189382 eV
energy without entropy = -90.45048443 energy(sigma->0) = -90.43809069
--------------------------------------------------------------------------------------------------------
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 -79.7151 2 -79.7256 3 -79.6812 4 -79.5908 5 -93.1556
6 -93.1279 7 -92.9612 8 -92.8855 9 -39.6847 10 -39.6733
11 -39.6752 12 -39.6520 13 -39.6124 14 -39.5516 15 -39.7983
16 -39.8226 17 -39.9257 18 -43.8387
E-fermi : -5.8232 XC(G=0): -2.6575 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -23.9980 2.00000
3 -23.6741 2.00000
4 -23.3615 2.00000
5 -14.1184 2.00000
6 -13.4193 2.00000
7 -12.6448 2.00000
8 -11.6136 2.00000
9 -10.6042 2.00000
10 -9.7381 2.00000
11 -9.4691 2.00000
12 -9.2507 2.00000
13 -9.0341 2.00000
14 -8.6031 2.00000
15 -8.4695 2.00000
16 -8.2249 2.00000
17 -7.9442 2.00000
18 -7.7767 2.00000
19 -7.1288 2.00000
20 -6.9193 2.00000
21 -6.7496 2.00000
22 -6.5590 2.00000
23 -6.3233 2.00231
24 -6.2029 2.02187
25 -5.9812 1.97511
26 -0.0154 0.00000
27 0.0448 0.00000
28 0.5221 0.00000
29 0.6455 0.00000
30 0.7104 0.00000
31 1.0812 0.00000
32 1.3732 0.00000
33 1.4932 0.00000
34 1.6228 0.00000
35 1.6521 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9985 2.00000
3 -23.6745 2.00000
4 -23.3620 2.00000
5 -14.1186 2.00000
6 -13.4196 2.00000
7 -12.6454 2.00000
8 -11.6140 2.00000
9 -10.6038 2.00000
10 -9.7379 2.00000
11 -9.4716 2.00000
12 -9.2512 2.00000
13 -9.0339 2.00000
14 -8.6036 2.00000
15 -8.4694 2.00000
16 -8.2247 2.00000
17 -7.9453 2.00000
18 -7.7773 2.00000
19 -7.1312 2.00000
20 -6.9212 2.00000
21 -6.7501 2.00000
22 -6.5599 2.00000
23 -6.3251 2.00222
24 -6.1979 2.02354
25 -5.9865 1.98850
26 0.0131 0.00000
27 0.1482 0.00000
28 0.5733 0.00000
29 0.6589 0.00000
30 0.7526 0.00000
31 0.9154 0.00000
32 1.2351 0.00000
33 1.4314 0.00000
34 1.6301 0.00000
35 1.6909 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9985 2.00000
3 -23.6745 2.00000
4 -23.3620 2.00000
5 -14.1183 2.00000
6 -13.4195 2.00000
7 -12.6464 2.00000
8 -11.6143 2.00000
9 -10.6020 2.00000
10 -9.7389 2.00000
11 -9.4698 2.00000
12 -9.2516 2.00000
13 -9.0337 2.00000
14 -8.6021 2.00000
15 -8.4731 2.00000
16 -8.2268 2.00000
17 -7.9482 2.00000
18 -7.7767 2.00000
19 -7.1278 2.00000
20 -6.9217 2.00000
21 -6.7538 2.00000
22 -6.5580 2.00000
23 -6.3195 2.00251
24 -6.2031 2.02181
25 -5.9768 1.96285
26 0.0049 0.00000
27 0.0608 0.00000
28 0.4865 0.00000
29 0.6541 0.00000
30 0.9555 0.00000
31 0.9667 0.00000
32 1.0740 0.00000
33 1.4176 0.00000
34 1.5603 0.00000
35 1.6955 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2020 2.00000
2 -23.9985 2.00000
3 -23.6745 2.00000
4 -23.3620 2.00000
5 -14.1187 2.00000
6 -13.4193 2.00000
7 -12.6453 2.00000
8 -11.6144 2.00000
9 -10.6040 2.00000
10 -9.7386 2.00000
11 -9.4704 2.00000
12 -9.2524 2.00000
13 -9.0327 2.00000
14 -8.6019 2.00000
15 -8.4701 2.00000
16 -8.2265 2.00000
17 -7.9455 2.00000
18 -7.7772 2.00000
19 -7.1300 2.00000
20 -6.9183 2.00000
21 -6.7506 2.00000
22 -6.5589 2.00000
23 -6.3250 2.00222
24 -6.2051 2.02117
25 -5.9820 1.97708
26 0.0095 0.00000
27 0.1653 0.00000
28 0.4540 0.00000
29 0.6739 0.00000
30 0.7761 0.00000
31 0.9905 0.00000
32 1.1767 0.00000
33 1.4049 0.00000
34 1.5819 0.00000
35 1.6587 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9985 2.00000
3 -23.6746 2.00000
4 -23.3619 2.00000
5 -14.1183 2.00000
6 -13.4194 2.00000
7 -12.6465 2.00000
8 -11.6140 2.00000
9 -10.6014 2.00000
10 -9.7382 2.00000
11 -9.4719 2.00000
12 -9.2516 2.00000
13 -9.0331 2.00000
14 -8.6020 2.00000
15 -8.4728 2.00000
16 -8.2262 2.00000
17 -7.9486 2.00000
18 -7.7767 2.00000
19 -7.1298 2.00000
20 -6.9225 2.00000
21 -6.7533 2.00000
22 -6.5583 2.00000
23 -6.3206 2.00245
24 -6.1973 2.02372
25 -5.9812 1.97504
26 0.0298 0.00000
27 0.1286 0.00000
28 0.5760 0.00000
29 0.7043 0.00000
30 0.8410 0.00000
31 1.0307 0.00000
32 1.1982 0.00000
33 1.2556 0.00000
34 1.4625 0.00000
35 1.5443 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9984 2.00000
3 -23.6745 2.00000
4 -23.3620 2.00000
5 -14.1184 2.00000
6 -13.4191 2.00000
7 -12.6467 2.00000
8 -11.6143 2.00000
9 -10.6016 2.00000
10 -9.7390 2.00000
11 -9.4706 2.00000
12 -9.2529 2.00000
13 -9.0319 2.00000
14 -8.6004 2.00000
15 -8.4734 2.00000
16 -8.2280 2.00000
17 -7.9487 2.00000
18 -7.7767 2.00000
19 -7.1284 2.00000
20 -6.9197 2.00000
21 -6.7539 2.00000
22 -6.5572 2.00000
23 -6.3206 2.00245
24 -6.2045 2.02137
25 -5.9765 1.96193
26 0.0428 0.00000
27 0.1328 0.00000
28 0.5031 0.00000
29 0.6792 0.00000
30 0.8281 0.00000
31 1.0058 0.00000
32 1.1103 0.00000
33 1.3005 0.00000
34 1.4508 0.00000
35 1.7369 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2017 2.00000
2 -23.9985 2.00000
3 -23.6744 2.00000
4 -23.3621 2.00000
5 -14.1187 2.00000
6 -13.4194 2.00000
7 -12.6455 2.00000
8 -11.6141 2.00000
9 -10.6033 2.00000
10 -9.7379 2.00000
11 -9.4722 2.00000
12 -9.2525 2.00000
13 -9.0321 2.00000
14 -8.6017 2.00000
15 -8.4697 2.00000
16 -8.2258 2.00000
17 -7.9459 2.00000
18 -7.7774 2.00000
19 -7.1319 2.00000
20 -6.9192 2.00000
21 -6.7501 2.00000
22 -6.5592 2.00000
23 -6.3261 2.00217
24 -6.1992 2.02309
25 -5.9863 1.98779
26 0.0252 0.00000
27 0.2456 0.00000
28 0.6010 0.00000
29 0.6574 0.00000
30 0.8061 0.00000
31 0.9809 0.00000
32 1.1873 0.00000
33 1.2601 0.00000
34 1.3961 0.00000
35 1.5634 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2015 2.00000
2 -23.9981 2.00000
3 -23.6741 2.00000
4 -23.3616 2.00000
5 -14.1182 2.00000
6 -13.4190 2.00000
7 -12.6464 2.00000
8 -11.6137 2.00000
9 -10.6007 2.00000
10 -9.7381 2.00000
11 -9.4722 2.00000
12 -9.2526 2.00000
13 -9.0309 2.00000
14 -8.5997 2.00000
15 -8.4727 2.00000
16 -8.2268 2.00000
17 -7.9488 2.00000
18 -7.7763 2.00000
19 -7.1298 2.00000
20 -6.9199 2.00000
21 -6.7530 2.00000
22 -6.5572 2.00000
23 -6.3210 2.00243
24 -6.1981 2.02345
25 -5.9804 1.97289
26 0.0644 0.00000
27 0.1944 0.00000
28 0.5683 0.00000
29 0.6516 0.00000
30 0.9399 0.00000
31 1.0895 0.00000
32 1.1457 0.00000
33 1.2830 0.00000
34 1.4258 0.00000
35 1.5325 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.041 -0.019 0.002 0.051 0.024 -0.002
-16.767 20.575 0.052 0.024 -0.003 -0.065 -0.030 0.003
-0.041 0.052 -10.252 0.014 -0.038 12.664 -0.019 0.051
-0.019 0.024 0.014 -10.259 0.064 -0.019 12.674 -0.085
0.002 -0.003 -0.038 0.064 -10.351 0.051 -0.085 12.796
0.051 -0.065 12.664 -0.019 0.051 -15.564 0.026 -0.068
0.024 -0.030 -0.019 12.674 -0.085 0.026 -15.576 0.114
-0.002 0.003 0.051 -0.085 12.796 -0.068 0.114 -15.741
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.142 0.064 -0.005 0.057 0.026 -0.002
0.576 0.140 0.132 0.061 -0.007 0.026 0.012 -0.001
0.142 0.132 2.266 -0.027 0.077 0.277 -0.019 0.052
0.064 0.061 -0.027 2.294 -0.128 -0.019 0.290 -0.088
-0.005 -0.007 0.077 -0.128 2.465 0.052 -0.088 0.413
0.057 0.026 0.277 -0.019 0.052 0.038 -0.006 0.015
0.026 0.012 -0.019 0.290 -0.088 -0.006 0.042 -0.025
-0.002 -0.001 0.052 -0.088 0.413 0.015 -0.025 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 0.43444 902.64013 -59.50281 -54.72412 -53.87156 -600.67621
Hartree 725.93774 1346.34521 740.15938 -54.52627 -26.30728 -425.18711
E(xc) -204.07136 -203.52997 -204.37665 0.04489 -0.05861 -0.37985
Local -1300.16729 -2806.43845 -1275.29282 115.32291 76.03465 1009.49831
n-local 17.18629 16.48707 15.93080 0.59877 -0.62291 -0.23766
augment 6.85190 6.70784 8.17820 -0.49568 0.31040 0.69286
Kinetic 743.04138 727.17487 764.22140 -6.37583 4.64175 16.32153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2538331 -3.0802436 -3.1494353 -0.1553463 0.1264427 0.0318776
in kB -5.2132176 -4.9350965 -5.0459538 -0.2488922 0.2025837 0.0510736
external PRESSURE = -5.0647560 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
-----------------------------------------------------------------------------------------------
-.285E+02 0.173E+03 0.565E+02 0.293E+02 -.189E+03 -.642E+02 -.936E+00 0.166E+02 0.781E+01 -.359E-04 0.988E-04 0.480E-03
-.554E+02 -.367E+02 0.140E+03 0.510E+02 0.312E+02 -.156E+03 0.444E+01 0.520E+01 0.165E+02 0.660E-03 0.449E-03 0.112E-02
0.127E+02 0.518E+02 -.126E+03 0.593E+00 -.530E+02 0.135E+03 -.132E+02 0.108E+01 -.887E+01 0.778E-04 -.245E-03 0.196E-03
0.105E+03 -.164E+03 0.186E+02 -.140E+03 0.174E+03 -.309E+02 0.343E+02 -.954E+01 0.123E+02 -.856E-03 0.678E-03 0.233E-03
0.111E+03 0.133E+03 -.272E+00 -.114E+03 -.136E+03 0.254E-01 0.293E+01 0.227E+01 0.205E+00 -.282E-03 -.195E-03 0.407E-03
-.157E+03 0.640E+02 0.167E+02 0.161E+03 -.651E+02 -.160E+02 -.368E+01 0.130E+01 -.779E+00 0.705E-03 -.131E-02 0.856E-03
0.826E+02 -.267E+02 -.144E+03 -.838E+02 0.280E+02 0.147E+03 0.127E+01 -.121E+01 -.279E+01 -.148E-03 0.783E-03 -.282E-03
-.208E+02 -.145E+03 0.401E+02 0.199E+02 0.148E+03 -.402E+02 0.896E+00 -.282E+01 0.992E-01 -.160E-03 0.190E-02 0.116E-03
0.973E+01 0.435E+02 -.240E+02 -.979E+01 -.462E+02 0.256E+02 0.515E-01 0.270E+01 -.168E+01 -.556E-04 -.962E-04 0.738E-04
0.439E+02 0.130E+02 0.280E+02 -.464E+02 -.128E+02 -.299E+02 0.244E+01 -.188E+00 0.198E+01 -.604E-04 -.347E-04 0.650E-04
-.328E+02 0.292E+02 0.316E+02 0.343E+02 -.310E+02 -.338E+02 -.154E+01 0.179E+01 0.221E+01 0.738E-04 -.121E-03 -.313E-04
-.418E+02 -.103E+00 -.310E+02 0.436E+02 0.732E+00 0.335E+02 -.183E+01 -.634E+00 -.248E+01 0.643E-04 -.225E-04 0.112E-03
0.479E+02 0.251E+01 -.192E+02 -.510E+02 -.294E+01 0.197E+02 0.312E+01 0.444E+00 -.419E+00 -.528E-04 0.538E-04 0.234E-04
-.116E+02 -.114E+02 -.464E+02 0.131E+02 0.120E+02 0.491E+02 -.156E+01 -.535E+00 -.271E+01 -.123E-05 0.759E-04 0.519E-04
0.299E+02 -.233E+02 0.229E+02 -.330E+02 0.241E+02 -.238E+02 0.299E+01 -.697E+00 0.824E+00 -.127E-04 0.108E-03 -.424E-05
-.264E+02 -.269E+02 0.260E+02 0.284E+02 0.283E+02 -.278E+02 -.204E+01 -.141E+01 0.188E+01 -.236E-05 0.107E-03 -.400E-04
-.188E+02 -.285E+02 -.247E+02 0.193E+02 0.295E+02 0.274E+02 -.533E+00 -.959E+00 -.275E+01 -.146E-04 0.965E-04 0.529E-04
-.693E+02 -.570E+02 0.122E+02 0.763E+02 0.604E+02 -.139E+02 -.718E+01 -.343E+01 0.178E+01 -.611E-03 -.151E-03 0.174E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.100E+02 -.231E+02 0.000E+00 0.711E-14 0.533E-14 0.199E+02 0.999E+01 0.231E+02 -.711E-03 0.216E-02 0.360E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65689 2.50917 4.76331 -0.152405 -0.030077 0.071010
5.55402 4.76638 3.55564 0.071429 -0.229337 0.073889
3.26527 3.78340 6.68722 0.012323 -0.110682 -0.061174
2.67390 6.43277 6.28280 0.098905 0.028390 -0.046406
3.27253 2.50920 5.65301 0.058077 0.028694 -0.042200
5.97606 3.34707 4.27790 0.069070 0.200224 -0.092443
2.57358 5.14151 7.30871 -0.008466 0.041407 -0.000366
5.36707 6.39424 3.65272 0.038417 0.078013 0.004358
3.24775 1.24523 6.43827 -0.002288 0.032408 -0.003015
2.11272 2.59973 4.72008 0.011080 -0.001442 0.019036
6.68054 2.52397 3.26719 0.005203 -0.040947 -0.021069
6.83809 3.65127 5.45435 0.000187 -0.004310 0.031240
1.11394 4.92675 7.50401 0.049212 0.023770 -0.008949
3.30367 5.39873 8.57819 -0.017033 0.033723 0.045581
3.97347 6.73129 3.26551 -0.053838 0.070462 -0.053162
6.34780 7.07094 2.75155 -0.049618 -0.022553 0.047355
5.59685 6.87232 5.06138 -0.011550 -0.027749 -0.037335
3.54673 6.82120 6.08875 -0.118705 -0.069995 0.073649
-----------------------------------------------------------------------------------
total drift: 0.006654 -0.001235 0.014739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4318938152 eV
energy without entropy= -90.4504844346 energy(sigma->0) = -90.43809069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.216
2 1.233 2.975 0.005 4.213
3 1.235 2.977 0.004 4.216
4 1.245 2.943 0.010 4.199
5 0.671 0.954 0.305 1.930
6 0.671 0.958 0.308 1.936
7 0.674 0.960 0.301 1.935
8 0.687 0.979 0.207 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
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 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.624
User time (sec): 162.304
System time (sec): 1.320
Elapsed time (sec): 163.926
Maximum memory used (kb): 895224.
Average memory used (kb): N/A
Minor page faults: 171256
Major page faults: 0
Voluntary context switches: 6062