iterations/neb0_image01_iter172_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:30:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.377 0.671- 5 1.64 7 1.65
4 0.268 0.642 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.514 0.732- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.537 0.640 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.125 0.644- 5 1.49
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.48
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.399 0.676 0.321- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.356 0.678 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464961710 0.253775720 0.476801160
0.556628390 0.476532970 0.353340970
0.325179900 0.377213770 0.671340340
0.267601740 0.641561410 0.628697430
0.327238010 0.251111190 0.566170350
0.597968500 0.335822950 0.427153900
0.256396130 0.513565940 0.732492200
0.537370130 0.639659230 0.363026600
0.326196090 0.124539760 0.644195800
0.210668110 0.259710490 0.473772360
0.667152230 0.250879170 0.327085880
0.684161040 0.366670760 0.544903430
0.110395980 0.493574200 0.750875580
0.327416030 0.540810960 0.860529800
0.399445570 0.676210520 0.320801830
0.637901980 0.707250150 0.276093550
0.557888480 0.685713740 0.504615170
0.355515930 0.677914950 0.609161580
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)
0.46496171 0.25377572 0.47680116
0.55662839 0.47653297 0.35334097
0.32517990 0.37721377 0.67134034
0.26760174 0.64156141 0.62869743
0.32723801 0.25111119 0.56617035
0.59796850 0.33582295 0.42715390
0.25639613 0.51356594 0.73249220
0.53737013 0.63965923 0.36302660
0.32619609 0.12453976 0.64419580
0.21066811 0.25971049 0.47377236
0.66715223 0.25087917 0.32708588
0.68416104 0.36667076 0.54490343
0.11039598 0.49357420 0.75087558
0.32741603 0.54081096 0.86052980
0.39944557 0.67621052 0.32080183
0.63790198 0.70725015 0.27609355
0.55788848 0.68571374 0.50461517
0.35551593 0.67791495 0.60916158
position of ions in cartesian coordinates (Angst):
4.64961710 2.53775720 4.76801160
5.56628390 4.76532970 3.53340970
3.25179900 3.77213770 6.71340340
2.67601740 6.41561410 6.28697430
3.27238010 2.51111190 5.66170350
5.97968500 3.35822950 4.27153900
2.56396130 5.13565940 7.32492200
5.37370130 6.39659230 3.63026600
3.26196090 1.24539760 6.44195800
2.10668110 2.59710490 4.73772360
6.67152230 2.50879170 3.27085880
6.84161040 3.66670760 5.44903430
1.10395980 4.93574200 7.50875580
3.27416030 5.40810960 8.60529800
3.99445570 6.76210520 3.20801830
6.37901980 7.07250150 2.76093550
5.57888480 6.85713740 5.04615170
3.55515930 6.77914950 6.09161580
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
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) : 0.3656400E+03 (-0.1429810E+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 = 840.08096562
-Hartree energ DENC = -2634.69239614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84703486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00095719
eigenvalues EBANDS = -272.32135682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.64002271 eV
energy without entropy = 365.63906552 energy(sigma->0) = 365.63970364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624552E+03 (-0.3495509E+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 = 840.08096562
-Hartree energ DENC = -2634.69239614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84703486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319863
eigenvalues EBANDS = -634.77875426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18486670 eV
energy without entropy = 3.18166807 energy(sigma->0) = 3.18380049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9877114E+02 (-0.9842401E+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 = 840.08096562
-Hartree energ DENC = -2634.69239614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84703486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02266563
eigenvalues EBANDS = -733.56936122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58627326 eV
energy without entropy = -95.60893889 energy(sigma->0) = -95.59382847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4632383E+01 (-0.4621343E+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 = 840.08096562
-Hartree energ DENC = -2634.69239614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84703486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03012634
eigenvalues EBANDS = -738.20920519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21865653 eV
energy without entropy = -100.24878286 energy(sigma->0) = -100.22869864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9347578E-01 (-0.9342370E-01)
number of electron 49.9999924 magnetization
augmentation part 2.6723636 magnetization
Broyden mixing:
rms(total) = 0.22213E+01 rms(broyden)= 0.22203E+01
rms(prec ) = 0.27312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2634.69239614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84703486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02971737
eigenvalues EBANDS = -738.30227201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31213230 eV
energy without entropy = -100.34184968 energy(sigma->0) = -100.32203809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8629310E+01 (-0.3101913E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1086994 magnetization
Broyden mixing:
rms(total) = 0.11655E+01 rms(broyden)= 0.11651E+01
rms(prec ) = 0.12976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2737.59625857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61782766
PAW double counting = 3104.60230918 -3043.01483140
entropy T*S EENTRO = 0.02584281
eigenvalues EBANDS = -632.03382900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68282251 eV
energy without entropy = -91.70866532 energy(sigma->0) = -91.69143678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8016732E+00 (-0.1824630E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0222653 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.58879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1399 1.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2763.64527910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70456719
PAW double counting = 4724.75511848 -4663.27692766
entropy T*S EENTRO = 0.02472833
eigenvalues EBANDS = -607.15947335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88114929 eV
energy without entropy = -90.90587762 energy(sigma->0) = -90.88939206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3744503E+00 (-0.5502897E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0449259 magnetization
Broyden mixing:
rms(total) = 0.16695E+00 rms(broyden)= 0.16693E+00
rms(prec ) = 0.22589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1991 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2778.52965286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94594853
PAW double counting = 5443.97139404 -5382.49458596
entropy T*S EENTRO = 0.02208345
eigenvalues EBANDS = -593.13800298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50669897 eV
energy without entropy = -90.52878241 energy(sigma->0) = -90.51406012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8181894E-01 (-0.1307501E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0484209 magnetization
Broyden mixing:
rms(total) = 0.42351E-01 rms(broyden)= 0.42329E-01
rms(prec ) = 0.83198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.3892 1.1107 1.1107 1.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2794.20012710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96271171
PAW double counting = 5746.85545570 -5685.43346485
entropy T*S EENTRO = 0.02080852
eigenvalues EBANDS = -578.34638082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42488003 eV
energy without entropy = -90.44568854 energy(sigma->0) = -90.43181620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4531834E-02 (-0.4744853E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0374311 magnetization
Broyden mixing:
rms(total) = 0.32516E-01 rms(broyden)= 0.32501E-01
rms(prec ) = 0.54216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.2493 2.2493 0.9308 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2802.73369138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33101697
PAW double counting = 5784.41039826 -5723.00408732
entropy T*S EENTRO = 0.01997469
eigenvalues EBANDS = -570.16007623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42034819 eV
energy without entropy = -90.44032288 energy(sigma->0) = -90.42700642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4258374E-02 (-0.8719161E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0416608 magnetization
Broyden mixing:
rms(total) = 0.11577E-01 rms(broyden)= 0.11574E-01
rms(prec ) = 0.30546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6551 1.9744 1.0047 1.2282 1.2060 1.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2803.26201281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25366274
PAW double counting = 5725.17713041 -5663.73445673
entropy T*S EENTRO = 0.01980621
eigenvalues EBANDS = -569.59485320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42460657 eV
energy without entropy = -90.44441278 energy(sigma->0) = -90.43120864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3115811E-02 (-0.6154847E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0444584 magnetization
Broyden mixing:
rms(total) = 0.12936E-01 rms(broyden)= 0.12928E-01
rms(prec ) = 0.22989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
2.6136 2.6136 0.9561 1.1372 1.1372 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2805.93620872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34430795
PAW double counting = 5731.56430763 -5670.11392824
entropy T*S EENTRO = 0.01943977
eigenvalues EBANDS = -567.02175759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42772238 eV
energy without entropy = -90.44716215 energy(sigma->0) = -90.43420230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2562751E-02 (-0.1515760E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0425694 magnetization
Broyden mixing:
rms(total) = 0.77826E-02 rms(broyden)= 0.77810E-02
rms(prec ) = 0.14676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
3.2523 2.5828 1.9259 0.9309 1.0915 1.0915 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2806.92319976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34183475
PAW double counting = 5716.18112988 -5654.72839431
entropy T*S EENTRO = 0.01927781
eigenvalues EBANDS = -566.03705031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43028513 eV
energy without entropy = -90.44956294 energy(sigma->0) = -90.43671107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3320405E-02 (-0.1658640E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0410818 magnetization
Broyden mixing:
rms(total) = 0.75456E-02 rms(broyden)= 0.75422E-02
rms(prec ) = 0.10704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
4.2777 2.4209 2.4209 1.1604 1.1604 1.0378 0.8789 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.40804156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37975506
PAW double counting = 5725.86252185 -5664.40966413
entropy T*S EENTRO = 0.01902691
eigenvalues EBANDS = -564.59332048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43360553 eV
energy without entropy = -90.45263244 energy(sigma->0) = -90.43994784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1393643E-02 (-0.2840441E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0404584 magnetization
Broyden mixing:
rms(total) = 0.55832E-02 rms(broyden)= 0.55825E-02
rms(prec ) = 0.78884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
4.7172 2.4973 2.4973 1.0627 1.0627 1.1260 1.1260 1.0573 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.85028124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39142847
PAW double counting = 5727.45554688 -5666.00427523
entropy T*S EENTRO = 0.01893342
eigenvalues EBANDS = -564.16246830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43499918 eV
energy without entropy = -90.45393260 energy(sigma->0) = -90.44131032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1358018E-02 (-0.1140300E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0427217 magnetization
Broyden mixing:
rms(total) = 0.39716E-02 rms(broyden)= 0.39654E-02
rms(prec ) = 0.55583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
5.6412 2.6931 2.6931 1.6745 1.0432 1.0432 1.0914 1.0914 1.0147 1.0147
0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.73857938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37570271
PAW double counting = 5721.44482776 -5659.98952306
entropy T*S EENTRO = 0.01899043
eigenvalues EBANDS = -564.26389247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43635720 eV
energy without entropy = -90.45534762 energy(sigma->0) = -90.44268734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8285644E-03 (-0.1688814E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0424910 magnetization
Broyden mixing:
rms(total) = 0.32691E-02 rms(broyden)= 0.32688E-02
rms(prec ) = 0.40695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8088
6.2096 2.8845 2.2359 2.2359 1.0026 1.0026 1.0731 1.0731 1.0756 1.0756
0.9659 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.83761237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37588056
PAW double counting = 5722.39288390 -5660.93914493
entropy T*S EENTRO = 0.01899432
eigenvalues EBANDS = -564.16430405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43718576 eV
energy without entropy = -90.45618008 energy(sigma->0) = -90.44351720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2437121E-03 (-0.3802841E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0425543 magnetization
Broyden mixing:
rms(total) = 0.25051E-02 rms(broyden)= 0.25050E-02
rms(prec ) = 0.31884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
6.9039 3.5701 2.5550 2.0989 1.7124 1.0749 1.0749 1.1265 1.1265 1.0497
1.0497 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.76477214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37024248
PAW double counting = 5721.85549181 -5660.40072909
entropy T*S EENTRO = 0.01895230
eigenvalues EBANDS = -564.23273165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43742947 eV
energy without entropy = -90.45638177 energy(sigma->0) = -90.44374690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2741668E-03 (-0.1163503E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0418149 magnetization
Broyden mixing:
rms(total) = 0.78083E-03 rms(broyden)= 0.77828E-03
rms(prec ) = 0.99466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
7.0666 3.8881 2.5833 2.1870 1.4912 1.0503 1.0503 1.1115 1.1115 1.1431
1.1431 0.9550 0.8516 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.83607537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37454206
PAW double counting = 5726.64995488 -5665.19611262
entropy T*S EENTRO = 0.01889387
eigenvalues EBANDS = -564.16502327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43770364 eV
energy without entropy = -90.45659751 energy(sigma->0) = -90.44400160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3116399E-04 (-0.2422423E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0418311 magnetization
Broyden mixing:
rms(total) = 0.88770E-03 rms(broyden)= 0.88730E-03
rms(prec ) = 0.10868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
7.3018 3.9167 2.6136 2.1231 1.6925 1.0866 1.0866 1.1630 1.1630 1.1695
1.1695 0.9802 0.8548 0.7779 0.7779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.82664466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37387978
PAW double counting = 5725.90539348 -5664.45149340
entropy T*S EENTRO = 0.01891371
eigenvalues EBANDS = -564.17390053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43773480 eV
energy without entropy = -90.45664851 energy(sigma->0) = -90.44403937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3582924E-04 (-0.6714200E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0417930 magnetization
Broyden mixing:
rms(total) = 0.86526E-03 rms(broyden)= 0.86518E-03
rms(prec ) = 0.10857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
7.4669 4.3129 2.6146 2.6146 2.0607 1.0963 1.0963 1.0822 1.0822 1.2586
1.1464 1.1464 0.9054 0.9054 0.9134 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.83564313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37474590
PAW double counting = 5725.49874619 -5664.04515313
entropy T*S EENTRO = 0.01892904
eigenvalues EBANDS = -564.16551232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43777063 eV
energy without entropy = -90.45669967 energy(sigma->0) = -90.44408031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.3027069E-04 (-0.6310705E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0417934 magnetization
Broyden mixing:
rms(total) = 0.48290E-03 rms(broyden)= 0.48281E-03
rms(prec ) = 0.61086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.6219 4.5658 2.7150 2.7150 2.1594 1.5248 1.1387 1.1387 1.0779 1.0779
1.1001 1.1001 0.9866 0.9866 0.8722 0.8722 0.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.81937733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37406216
PAW double counting = 5724.60404236 -5663.15031044
entropy T*S EENTRO = 0.01892947
eigenvalues EBANDS = -564.18126393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43780090 eV
energy without entropy = -90.45673037 energy(sigma->0) = -90.44411073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4025760E-05 (-0.9105453E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0417934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.08096562
-Hartree energ DENC = -2808.80876290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37342484
PAW double counting = 5724.32898742 -5662.87499229
entropy T*S EENTRO = 0.01892026
eigenvalues EBANDS = -564.19149908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43780493 eV
energy without entropy = -90.45672518 energy(sigma->0) = -90.44411168
--------------------------------------------------------------------------------------------------------
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 -79.7059 2 -79.7527 3 -79.6679 4 -79.5816 5 -93.1396
6 -93.1374 7 -92.9425 8 -92.9139 9 -39.6731 10 -39.6751
11 -39.6726 12 -39.6582 13 -39.5930 14 -39.5420 15 -39.8321
16 -39.8409 17 -39.9509 18 -43.8732
E-fermi : -5.8247 XC(G=0): -2.6578 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2037 2.00000
2 -24.0144 2.00000
3 -23.6853 2.00000
4 -23.3538 2.00000
5 -14.1271 2.00000
6 -13.4176 2.00000
7 -12.6459 2.00000
8 -11.6131 2.00000
9 -10.6179 2.00000
10 -9.7328 2.00000
11 -9.4732 2.00000
12 -9.2493 2.00000
13 -9.0473 2.00000
14 -8.6083 2.00000
15 -8.4644 2.00000
16 -8.2243 2.00000
17 -7.9451 2.00000
18 -7.7765 2.00000
19 -7.1356 2.00000
20 -6.9121 2.00000
21 -6.7561 2.00000
22 -6.5729 2.00000
23 -6.3240 2.00235
24 -6.2003 2.02325
25 -5.9822 1.97350
26 -0.0254 0.00000
27 0.0468 0.00000
28 0.5256 0.00000
29 0.6531 0.00000
30 0.7131 0.00000
31 1.0783 0.00000
32 1.3637 0.00000
33 1.4841 0.00000
34 1.6304 0.00000
35 1.6481 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0149 2.00000
3 -23.6857 2.00000
4 -23.3543 2.00000
5 -14.1273 2.00000
6 -13.4179 2.00000
7 -12.6465 2.00000
8 -11.6134 2.00000
9 -10.6175 2.00000
10 -9.7325 2.00000
11 -9.4757 2.00000
12 -9.2497 2.00000
13 -9.0471 2.00000
14 -8.6087 2.00000
15 -8.4645 2.00000
16 -8.2239 2.00000
17 -7.9462 2.00000
18 -7.7772 2.00000
19 -7.1379 2.00000
20 -6.9141 2.00000
21 -6.7567 2.00000
22 -6.5738 2.00000
23 -6.3259 2.00226
24 -6.1951 2.02503
25 -5.9876 1.98739
26 0.0020 0.00000
27 0.1517 0.00000
28 0.5799 0.00000
29 0.6622 0.00000
30 0.7603 0.00000
31 0.9139 0.00000
32 1.2288 0.00000
33 1.4204 0.00000
34 1.6173 0.00000
35 1.6902 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0149 2.00000
3 -23.6857 2.00000
4 -23.3543 2.00000
5 -14.1270 2.00000
6 -13.4177 2.00000
7 -12.6474 2.00000
8 -11.6137 2.00000
9 -10.6159 2.00000
10 -9.7337 2.00000
11 -9.4739 2.00000
12 -9.2500 2.00000
13 -9.0471 2.00000
14 -8.6070 2.00000
15 -8.4680 2.00000
16 -8.2263 2.00000
17 -7.9492 2.00000
18 -7.7766 2.00000
19 -7.1347 2.00000
20 -6.9143 2.00000
21 -6.7607 2.00000
22 -6.5723 2.00000
23 -6.3204 2.00255
24 -6.2001 2.02332
25 -5.9778 1.96125
26 -0.0069 0.00000
27 0.0764 0.00000
28 0.4906 0.00000
29 0.6538 0.00000
30 0.9488 0.00000
31 0.9669 0.00000
32 1.0698 0.00000
33 1.4059 0.00000
34 1.5574 0.00000
35 1.7000 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0150 2.00000
3 -23.6857 2.00000
4 -23.3542 2.00000
5 -14.1274 2.00000
6 -13.4176 2.00000
7 -12.6465 2.00000
8 -11.6139 2.00000
9 -10.6178 2.00000
10 -9.7333 2.00000
11 -9.4744 2.00000
12 -9.2513 2.00000
13 -9.0456 2.00000
14 -8.6070 2.00000
15 -8.4651 2.00000
16 -8.2259 2.00000
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18 -7.7770 2.00000
19 -7.1370 2.00000
20 -6.9109 2.00000
21 -6.7572 2.00000
22 -6.5730 2.00000
23 -6.3255 2.00227
24 -6.2027 2.02246
25 -5.9828 1.97522
26 -0.0028 0.00000
27 0.1696 0.00000
28 0.4603 0.00000
29 0.6694 0.00000
30 0.7774 0.00000
31 1.0040 0.00000
32 1.1611 0.00000
33 1.4051 0.00000
34 1.5716 0.00000
35 1.6595 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0149 2.00000
3 -23.6858 2.00000
4 -23.3542 2.00000
5 -14.1270 2.00000
6 -13.4177 2.00000
7 -12.6475 2.00000
8 -11.6135 2.00000
9 -10.6153 2.00000
10 -9.7330 2.00000
11 -9.4760 2.00000
12 -9.2500 2.00000
13 -9.0464 2.00000
14 -8.6070 2.00000
15 -8.4677 2.00000
16 -8.2255 2.00000
17 -7.9496 2.00000
18 -7.7766 2.00000
19 -7.1366 2.00000
20 -6.9151 2.00000
21 -6.7602 2.00000
22 -6.5724 2.00000
23 -6.3215 2.00249
24 -6.1943 2.02532
25 -5.9823 1.97376
26 0.0215 0.00000
27 0.1403 0.00000
28 0.5792 0.00000
29 0.7110 0.00000
30 0.8430 0.00000
31 1.0173 0.00000
32 1.1962 0.00000
33 1.2536 0.00000
34 1.4599 0.00000
35 1.5327 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0148 2.00000
3 -23.6857 2.00000
4 -23.3543 2.00000
5 -14.1271 2.00000
6 -13.4174 2.00000
7 -12.6477 2.00000
8 -11.6138 2.00000
9 -10.6155 2.00000
10 -9.7338 2.00000
11 -9.4746 2.00000
12 -9.2517 2.00000
13 -9.0449 2.00000
14 -8.6053 2.00000
15 -8.4683 2.00000
16 -8.2274 2.00000
17 -7.9499 2.00000
18 -7.7766 2.00000
19 -7.1353 2.00000
20 -6.9120 2.00000
21 -6.7608 2.00000
22 -6.5715 2.00000
23 -6.3214 2.00249
24 -6.2017 2.02279
25 -5.9774 1.96015
26 0.0284 0.00000
27 0.1477 0.00000
28 0.5172 0.00000
29 0.6759 0.00000
30 0.8223 0.00000
31 1.0052 0.00000
32 1.1083 0.00000
33 1.2754 0.00000
34 1.4499 0.00000
35 1.7479 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2040 2.00000
2 -24.0149 2.00000
3 -23.6857 2.00000
4 -23.3544 2.00000
5 -14.1274 2.00000
6 -13.4176 2.00000
7 -12.6466 2.00000
8 -11.6135 2.00000
9 -10.6171 2.00000
10 -9.7326 2.00000
11 -9.4763 2.00000
12 -9.2514 2.00000
13 -9.0449 2.00000
14 -8.6068 2.00000
15 -8.4648 2.00000
16 -8.2250 2.00000
17 -7.9469 2.00000
18 -7.7773 2.00000
19 -7.1387 2.00000
20 -6.9118 2.00000
21 -6.7568 2.00000
22 -6.5732 2.00000
23 -6.3268 2.00221
24 -6.1966 2.02449
25 -5.9872 1.98643
26 0.0138 0.00000
27 0.2505 0.00000
28 0.6085 0.00000
29 0.6602 0.00000
30 0.8061 0.00000
31 0.9800 0.00000
32 1.1831 0.00000
33 1.2601 0.00000
34 1.3876 0.00000
35 1.5578 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2038 2.00000
2 -24.0145 2.00000
3 -23.6852 2.00000
4 -23.3539 2.00000
5 -14.1269 2.00000
6 -13.4172 2.00000
7 -12.6474 2.00000
8 -11.6132 2.00000
9 -10.6146 2.00000
10 -9.7328 2.00000
11 -9.4763 2.00000
12 -9.2513 2.00000
13 -9.0439 2.00000
14 -8.6047 2.00000
15 -8.4676 2.00000
16 -8.2262 2.00000
17 -7.9499 2.00000
18 -7.7762 2.00000
19 -7.1366 2.00000
20 -6.9122 2.00000
21 -6.7601 2.00000
22 -6.5714 2.00000
23 -6.3219 2.00247
24 -6.1952 2.02499
25 -5.9815 1.97155
26 0.0530 0.00000
27 0.2079 0.00000
28 0.5719 0.00000
29 0.6601 0.00000
30 0.9455 0.00000
31 1.0765 0.00000
32 1.1387 0.00000
33 1.2793 0.00000
34 1.4197 0.00000
35 1.5315 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
13.683 -16.766 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.031 0.003
-0.038 0.049 -10.248 0.015 -0.038 12.659 -0.020 0.051
-0.019 0.024 0.015 -10.257 0.064 -0.020 12.672 -0.086
0.002 -0.003 -0.038 0.064 -10.349 0.051 -0.086 12.794
0.048 -0.062 12.659 -0.020 0.051 -15.557 0.027 -0.069
0.024 -0.031 -0.020 12.672 -0.086 0.027 -15.573 0.116
-0.003 0.003 0.051 -0.086 12.794 -0.069 0.116 -15.738
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.133 0.065 -0.006 0.054 0.026 -0.003
0.577 0.140 0.124 0.062 -0.007 0.024 0.012 -0.001
0.133 0.124 2.264 -0.028 0.077 0.276 -0.020 0.053
0.065 0.062 -0.028 2.296 -0.130 -0.020 0.291 -0.089
-0.006 -0.007 0.077 -0.130 2.466 0.053 -0.089 0.414
0.054 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.053 -0.089 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 0.18806 881.16569 -41.27481 -53.81918 -60.39918 -602.44090
Hartree 724.86811 1331.46593 752.48913 -52.60280 -29.88295 -425.49483
E(xc) -204.08893 -203.57557 -204.39190 0.04587 -0.05981 -0.38429
Local -1298.23837 -2771.09378 -1305.36062 112.21577 85.86291 1011.24269
n-local 17.03167 16.39368 16.00751 0.39771 -0.70485 -0.21302
augment 6.82271 6.77747 8.15079 -0.45523 0.32377 0.70468
Kinetic 742.76473 728.36761 763.68209 -5.79456 4.76924 16.51525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1189540 -2.9659120 -3.1647447 -0.0124164 -0.0908681 -0.0704319
in kB -4.9971174 -4.7519170 -5.0704821 -0.0198932 -0.1455868 -0.1128443
external PRESSURE = -4.9398388 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
-----------------------------------------------------------------------------------------------
-.280E+02 0.169E+03 0.562E+02 0.288E+02 -.185E+03 -.641E+02 -.894E+00 0.157E+02 0.787E+01 -.909E-04 0.178E-03 0.524E-03
-.553E+02 -.368E+02 0.141E+03 0.511E+02 0.316E+02 -.158E+03 0.413E+01 0.514E+01 0.168E+02 0.507E-03 0.244E-03 0.300E-03
0.129E+02 0.540E+02 -.128E+03 0.768E-02 -.558E+02 0.137E+03 -.129E+02 0.161E+01 -.923E+01 0.185E-04 -.184E-03 0.221E-03
0.105E+03 -.165E+03 0.202E+02 -.139E+03 0.175E+03 -.326E+02 0.345E+02 -.102E+02 0.124E+02 -.862E-03 0.781E-03 0.291E-03
0.110E+03 0.134E+03 0.353E+00 -.112E+03 -.136E+03 -.569E+00 0.285E+01 0.236E+01 0.248E+00 -.481E-03 -.222E-03 0.507E-03
-.157E+03 0.656E+02 0.153E+02 0.161E+03 -.666E+02 -.147E+02 -.364E+01 0.101E+01 -.641E+00 0.735E-03 -.745E-03 0.509E-03
0.824E+02 -.275E+02 -.144E+03 -.839E+02 0.288E+02 0.147E+03 0.150E+01 -.131E+01 -.257E+01 -.159E-03 0.799E-03 -.262E-03
-.191E+02 -.144E+03 0.400E+02 0.186E+02 0.147E+03 -.400E+02 0.576E+00 -.314E+01 0.193E-01 -.119E-03 0.136E-02 0.143E-04
0.918E+01 0.438E+02 -.237E+02 -.920E+01 -.465E+02 0.254E+02 0.228E-01 0.271E+01 -.168E+01 -.635E-04 -.789E-04 0.749E-04
0.440E+02 0.131E+02 0.278E+02 -.464E+02 -.130E+02 -.298E+02 0.246E+01 -.178E+00 0.197E+01 -.524E-04 -.290E-04 0.840E-04
-.324E+02 0.298E+02 0.312E+02 0.339E+02 -.317E+02 -.334E+02 -.150E+01 0.184E+01 0.218E+01 0.606E-04 -.749E-04 -.416E-04
-.416E+02 -.234E+00 -.310E+02 0.434E+02 0.866E+00 0.334E+02 -.182E+01 -.638E+00 -.248E+01 0.587E-04 -.197E-05 0.922E-04
0.481E+02 0.213E+01 -.190E+02 -.513E+02 -.255E+01 0.194E+02 0.315E+01 0.412E+00 -.396E+00 -.381E-04 0.592E-04 0.231E-04
-.109E+02 -.117E+02 -.462E+02 0.124E+02 0.123E+02 0.489E+02 -.150E+01 -.571E+00 -.272E+01 -.120E-04 0.765E-04 0.319E-04
0.294E+02 -.235E+02 0.230E+02 -.324E+02 0.243E+02 -.239E+02 0.293E+01 -.768E+00 0.893E+00 0.843E-05 0.738E-04 -.101E-04
-.270E+02 -.270E+02 0.253E+02 0.291E+02 0.284E+02 -.271E+02 -.211E+01 -.142E+01 0.183E+01 -.138E-04 0.698E-04 -.397E-04
-.182E+02 -.285E+02 -.249E+02 0.187E+02 0.294E+02 0.276E+02 -.494E+00 -.930E+00 -.278E+01 -.156E-04 0.744E-04 0.412E-04
-.707E+02 -.553E+02 0.126E+02 0.781E+02 0.586E+02 -.144E+02 -.736E+01 -.327E+01 0.182E+01 -.620E-03 -.139E-03 0.179E-03
-----------------------------------------------------------------------------------------------
-.200E+02 -.840E+01 -.235E+02 -.284E-13 0.853E-13 0.462E-13 0.200E+02 0.839E+01 0.235E+02 -.114E-02 0.224E-02 0.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64962 2.53776 4.76801 -0.037258 -0.010833 0.018966
5.56628 4.76533 3.53341 -0.007974 0.012000 -0.009458
3.25180 3.77214 6.71340 0.026001 -0.109717 -0.046071
2.67602 6.41561 6.28697 -0.012841 -0.021692 -0.018074
3.27238 2.51111 5.66170 0.033921 0.063586 0.031643
5.97969 3.35823 4.27154 0.008062 -0.000559 -0.007187
2.56396 5.13566 7.32492 -0.028648 0.040788 0.022754
5.37370 6.39659 3.63027 0.045402 0.014391 0.010416
3.26196 1.24540 6.44196 0.003709 -0.000174 -0.007628
2.10668 2.59710 4.73772 -0.003112 0.001407 0.000555
6.67152 2.50879 3.27086 0.004404 -0.004667 0.007254
6.84161 3.66671 5.44903 -0.008023 -0.006136 0.000179
1.10396 4.93574 7.50876 -0.006183 -0.002173 0.004050
3.27416 5.40811 8.60530 -0.001754 0.000046 -0.004609
3.99446 6.76211 3.20802 -0.015715 -0.001702 -0.029237
6.37902 7.07250 2.76094 -0.017415 -0.006574 0.014097
5.57888 6.85714 5.04615 -0.025995 -0.007072 -0.005783
3.55516 6.77915 6.09162 0.043420 0.039081 0.018133
-----------------------------------------------------------------------------------
total drift: 0.006751 -0.001819 0.002093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4378049282 eV
energy without entropy= -90.4567251840 energy(sigma->0) = -90.44411168
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.233 2.975 0.005 4.214
3 1.235 2.977 0.004 4.216
4 1.246 2.945 0.011 4.201
5 0.671 0.955 0.307 1.933
6 0.671 0.957 0.309 1.936
7 0.675 0.962 0.301 1.938
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 148.767
User time (sec): 147.563
System time (sec): 1.204
Elapsed time (sec): 148.900
Maximum memory used (kb): 894392.
Average memory used (kb): N/A
Minor page faults: 169274
Major page faults: 0
Voluntary context switches: 2431