iterations/neb0_image04_iter8_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 2024.09.29 20:49:37
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 0.469 0.232 0.482- 5 1.62 6 1.63
2 0.560 0.465 0.379- 6 1.67 8 1.70
3 0.332 0.369 0.666- 7 1.66 5 1.69
4 0.317 0.646 0.584- 18 1.00 7 1.82
5 0.331 0.233 0.567- 9 1.47 10 1.47 1 1.62 3 1.69
6 0.603 0.314 0.438- 11 1.49 12 1.49 1 1.63 2 1.67
7 0.275 0.519 0.707- 14 1.49 13 1.50 3 1.66 4 1.82
8 0.513 0.627 0.402- 16 1.49 17 1.49 2 1.70
9 0.328 0.117 0.658- 5 1.47
10 0.215 0.240 0.476- 5 1.47
11 0.668 0.239 0.328- 6 1.49
12 0.693 0.332 0.555- 6 1.49
13 0.126 0.505 0.714- 7 1.50
14 0.344 0.548 0.836- 7 1.49
15 0.364 0.767 0.369-
16 0.568 0.695 0.281- 8 1.49
17 0.581 0.680 0.523- 8 1.49
18 0.321 0.744 0.564- 4 1.00
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)
0.469131510 0.231699930 0.481686260
0.559930980 0.464919360 0.379484800
0.331806610 0.369335140 0.666233230
0.317377020 0.646282390 0.583978260
0.331021010 0.232759940 0.567216830
0.602908220 0.314005520 0.438083340
0.275142400 0.519490800 0.707319250
0.513137110 0.627150570 0.401554000
0.327991420 0.117354380 0.658462390
0.215269280 0.239796420 0.476414160
0.668444760 0.239129410 0.327808340
0.693286020 0.331652750 0.555178480
0.126168710 0.504809040 0.713914330
0.344306720 0.548152030 0.836382850
0.363602600 0.767221870 0.369170560
0.568115190 0.695143360 0.281330310
0.581292450 0.679785440 0.522771930
0.321154120 0.743829610 0.564068680
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)
0.46913151 0.23169993 0.48168626
0.55993098 0.46491936 0.37948480
0.33180661 0.36933514 0.66623323
0.31737702 0.64628239 0.58397826
0.33102101 0.23275994 0.56721683
0.60290822 0.31400552 0.43808334
0.27514240 0.51949080 0.70731925
0.51313711 0.62715057 0.40155400
0.32799142 0.11735438 0.65846239
0.21526928 0.23979642 0.47641416
0.66844476 0.23912941 0.32780834
0.69328602 0.33165275 0.55517848
0.12616871 0.50480904 0.71391433
0.34430672 0.54815203 0.83638285
0.36360260 0.76722187 0.36917056
0.56811519 0.69514336 0.28133031
0.58129245 0.67978544 0.52277193
0.32115412 0.74382961 0.56406868
position of ions in cartesian coordinates (Angst):
4.69131510 2.31699930 4.81686260
5.59930980 4.64919360 3.79484800
3.31806610 3.69335140 6.66233230
3.17377020 6.46282390 5.83978260
3.31021010 2.32759940 5.67216830
6.02908220 3.14005520 4.38083340
2.75142400 5.19490800 7.07319250
5.13137110 6.27150570 4.01554000
3.27991420 1.17354380 6.58462390
2.15269280 2.39796420 4.76414160
6.68444760 2.39129410 3.27808340
6.93286020 3.31652750 5.55178480
1.26168710 5.04809040 7.13914330
3.44306720 5.48152030 8.36382850
3.63602600 7.67221870 3.69170560
5.68115190 6.95143360 2.81330310
5.81292450 6.79785440 5.22771930
3.21154120 7.43829610 5.64068680
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3580387E+03 (-0.1424702E+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 = 874.69921743
-Hartree energ DENC = -2684.08432346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14386820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01610096
eigenvalues EBANDS = -264.42881196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.03866724 eV
energy without entropy = 358.05476821 energy(sigma->0) = 358.04403423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3525837E+03 (-0.3403236E+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 = 874.69921743
-Hartree energ DENC = -2684.08432346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14386820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00352304
eigenvalues EBANDS = -617.03212905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.45497416 eV
energy without entropy = 5.45145112 energy(sigma->0) = 5.45379981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9768997E+02 (-0.9719262E+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 = 874.69921743
-Hartree energ DENC = -2684.08432346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14386820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01239729
eigenvalues EBANDS = -714.73097398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.23499652 eV
energy without entropy = -92.24739381 energy(sigma->0) = -92.23912895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4725997E+01 (-0.4710080E+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 = 874.69921743
-Hartree energ DENC = -2684.08432346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14386820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -719.45617022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.96099343 eV
energy without entropy = -96.97259005 energy(sigma->0) = -96.96485897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1032907E+00 (-0.1032420E+00)
number of electron 50.0000073 magnetization
augmentation part 2.6671568 magnetization
Broyden mixing:
rms(total) = 0.21306E+01 rms(broyden)= 0.21294E+01
rms(prec ) = 0.26528E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2684.08432346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14386820
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -719.55946047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.06428411 eV
energy without entropy = -97.07588031 energy(sigma->0) = -97.06814951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8402173E+01 (-0.3139797E+01)
number of electron 50.0000060 magnetization
augmentation part 2.0670438 magnetization
Broyden mixing:
rms(total) = 0.11010E+01 rms(broyden)= 0.11006E+01
rms(prec ) = 0.12332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2783.42735664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.68464361
PAW double counting = 2944.67300009 -2882.97381394
entropy T*S EENTRO = 0.01159936
eigenvalues EBANDS = -616.96455189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.66211079 eV
energy without entropy = -88.67371015 energy(sigma->0) = -88.66597724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7346337E+00 (-0.1620370E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0003028 magnetization
Broyden mixing:
rms(total) = 0.47703E+00 rms(broyden)= 0.47697E+00
rms(prec ) = 0.58469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
1.0849 1.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2802.15738274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30614322
PAW double counting = 4247.54907666 -4185.87286299
entropy T*S EENTRO = 0.01159984
eigenvalues EBANDS = -599.09841976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92747713 eV
energy without entropy = -87.93907697 energy(sigma->0) = -87.93134375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3641995E+00 (-0.6652293E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0218632 magnetization
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16729E+00
rms(prec ) = 0.22745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
2.1425 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2816.88027807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52893431
PAW double counting = 4884.32180408 -4822.64634468
entropy T*S EENTRO = 0.01159957
eigenvalues EBANDS = -585.23336152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.56327767 eV
energy without entropy = -87.57487724 energy(sigma->0) = -87.56714419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7887733E-01 (-0.1403481E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0169907 magnetization
Broyden mixing:
rms(total) = 0.47560E-01 rms(broyden)= 0.47533E-01
rms(prec ) = 0.87417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.3057 1.0324 1.0324 1.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2832.32187610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.49273649
PAW double counting = 5098.56554130 -5036.95706921
entropy T*S EENTRO = 0.01160021
eigenvalues EBANDS = -570.60970165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48440034 eV
energy without entropy = -87.49600055 energy(sigma->0) = -87.48826708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7112522E-02 (-0.2596237E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0121935 magnetization
Broyden mixing:
rms(total) = 0.28701E-01 rms(broyden)= 0.28694E-01
rms(prec ) = 0.56736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.1111 2.1111 1.0749 1.0749 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2838.21192630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.74914207
PAW double counting = 5113.50426328 -5051.89994908
entropy T*S EENTRO = 0.01160073
eigenvalues EBANDS = -564.96478715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47728782 eV
energy without entropy = -87.48888855 energy(sigma->0) = -87.48115473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2145020E-02 (-0.1086646E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0153612 magnetization
Broyden mixing:
rms(total) = 0.14821E-01 rms(broyden)= 0.14811E-01
rms(prec ) = 0.36191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
2.4134 2.2149 0.9663 0.9663 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2840.69081970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78608957
PAW double counting = 5080.02544741 -5018.40084087
entropy T*S EENTRO = 0.01160086
eigenvalues EBANDS = -562.54527873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47943284 eV
energy without entropy = -87.49103370 energy(sigma->0) = -87.48329979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1819709E-02 (-0.2028030E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0142041 magnetization
Broyden mixing:
rms(total) = 0.10707E-01 rms(broyden)= 0.10706E-01
rms(prec ) = 0.25870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
2.7154 2.5587 1.2175 1.2175 0.9577 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2842.83629879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85299409
PAW double counting = 5075.40086560 -5013.77189338
entropy T*S EENTRO = 0.01160095
eigenvalues EBANDS = -560.47288964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48125255 eV
energy without entropy = -87.49285350 energy(sigma->0) = -87.48511953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.4877693E-02 (-0.4396688E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0151649 magnetization
Broyden mixing:
rms(total) = 0.98196E-02 rms(broyden)= 0.98135E-02
rms(prec ) = 0.16409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
3.1902 2.5387 1.7212 0.9048 1.0629 1.0629 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2844.93415390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87836561
PAW double counting = 5060.95666656 -4999.31335213
entropy T*S EENTRO = 0.01160097
eigenvalues EBANDS = -558.41962597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48613024 eV
energy without entropy = -87.49773121 energy(sigma->0) = -87.48999723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2171234E-02 (-0.1184961E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0140824 magnetization
Broyden mixing:
rms(total) = 0.44387E-02 rms(broyden)= 0.44370E-02
rms(prec ) = 0.88802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6141
3.7408 2.6718 1.9057 1.1001 1.1001 1.0406 1.0406 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2845.73538101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89262405
PAW double counting = 5063.37072401 -5001.72791513
entropy T*S EENTRO = 0.01160101
eigenvalues EBANDS = -557.63432305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48830148 eV
energy without entropy = -87.49990249 energy(sigma->0) = -87.49216848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2342285E-02 (-0.1073295E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0142789 magnetization
Broyden mixing:
rms(total) = 0.59373E-02 rms(broyden)= 0.59337E-02
rms(prec ) = 0.85862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6937
4.8032 2.6209 2.2955 0.9887 0.9887 1.1522 1.0272 1.0272 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.18649006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89395860
PAW double counting = 5063.40294447 -5001.76041303
entropy T*S EENTRO = 0.01160107
eigenvalues EBANDS = -557.18661343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49064376 eV
energy without entropy = -87.50224483 energy(sigma->0) = -87.49451078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.1205664E-02 (-0.4093844E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0137234 magnetization
Broyden mixing:
rms(total) = 0.27454E-02 rms(broyden)= 0.27437E-02
rms(prec ) = 0.42102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
5.2170 2.6993 2.2743 1.0412 1.0412 1.0478 1.0478 1.2070 1.0479 1.0479
0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.44139945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89840658
PAW double counting = 5067.36134998 -5005.71988601
entropy T*S EENTRO = 0.01160108
eigenvalues EBANDS = -556.93629022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49184943 eV
energy without entropy = -87.50345050 energy(sigma->0) = -87.49571645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6853783E-03 (-0.2489509E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0140286 magnetization
Broyden mixing:
rms(total) = 0.17530E-02 rms(broyden)= 0.17504E-02
rms(prec ) = 0.27450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8233
6.3860 2.7218 2.6770 2.0100 0.9740 0.9740 1.1072 0.8685 1.0626 1.0626
1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.43200556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89358841
PAW double counting = 5066.02166620 -5004.37943390
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -556.94231962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49253480 eV
energy without entropy = -87.50413586 energy(sigma->0) = -87.49640182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.6958329E-03 (-0.7514119E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0142511 magnetization
Broyden mixing:
rms(total) = 0.15685E-02 rms(broyden)= 0.15682E-02
rms(prec ) = 0.21166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
6.8931 3.1790 2.4486 2.1814 0.9971 0.9971 1.3366 1.0093 1.0093 1.0496
1.0496 0.8822 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.41226292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88921718
PAW double counting = 5065.32126227 -5003.67877204
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -556.95864480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49323064 eV
energy without entropy = -87.50483169 energy(sigma->0) = -87.49709765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1706452E-03 (-0.2885049E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0142669 magnetization
Broyden mixing:
rms(total) = 0.51180E-03 rms(broyden)= 0.51113E-03
rms(prec ) = 0.80104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8549
7.0110 3.5146 2.6072 2.0809 1.7127 1.0302 1.0302 1.0015 1.0015 1.0791
1.0791 0.9704 0.9704 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.41088867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88876420
PAW double counting = 5065.63911537 -5003.99659682
entropy T*S EENTRO = 0.01160106
eigenvalues EBANDS = -556.95976505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49340128 eV
energy without entropy = -87.50500234 energy(sigma->0) = -87.49726830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1454350E-03 (-0.2277601E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0141011 magnetization
Broyden mixing:
rms(total) = 0.43579E-03 rms(broyden)= 0.43528E-03
rms(prec ) = 0.57703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.4071 4.0432 2.6032 2.6032 1.7705 1.5613 1.0163 1.0163 1.0144 1.0144
1.0589 1.0589 0.8804 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.42802497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89017798
PAW double counting = 5066.36078188 -5004.71860695
entropy T*S EENTRO = 0.01160106
eigenvalues EBANDS = -556.94384435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49354672 eV
energy without entropy = -87.50514778 energy(sigma->0) = -87.49741374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4490718E-04 (-0.5799479E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0141141 magnetization
Broyden mixing:
rms(total) = 0.39714E-03 rms(broyden)= 0.39710E-03
rms(prec ) = 0.50795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.7497 4.6074 2.8597 2.4865 2.0229 1.5838 1.0329 1.0329 1.0356 1.0356
1.0573 1.0573 1.0819 0.8949 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.41139781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88931982
PAW double counting = 5065.87461177 -5004.23230627
entropy T*S EENTRO = 0.01160106
eigenvalues EBANDS = -556.95978883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49359162 eV
energy without entropy = -87.50519269 energy(sigma->0) = -87.49745864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1416173E-04 (-0.3069393E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0141391 magnetization
Broyden mixing:
rms(total) = 0.19932E-03 rms(broyden)= 0.19926E-03
rms(prec ) = 0.25650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
7.7908 4.6435 2.9180 2.3719 2.2824 1.0184 1.0184 1.2760 1.2760 1.1409
1.1409 1.0592 1.0592 0.9691 0.9080 0.9080 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.40810269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88925741
PAW double counting = 5065.70036565 -5004.05801711
entropy T*S EENTRO = 0.01160106
eigenvalues EBANDS = -556.96307873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49360579 eV
energy without entropy = -87.50520685 energy(sigma->0) = -87.49747281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3034651E-05 (-0.2215545E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0141391 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69921743
-Hartree energ DENC = -2846.41079876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88947076
PAW double counting = 5065.74824954 -5004.10595201
entropy T*S EENTRO = 0.01160106
eigenvalues EBANDS = -556.96054804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49360882 eV
energy without entropy = -87.50520988 energy(sigma->0) = -87.49747584
--------------------------------------------------------------------------------------------------------
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 -79.9237 2 -79.7116 3 -79.7768 4 -79.4000 5 -93.3621
6 -93.2871 7 -93.6078 8 -93.2868 9 -40.0042 10 -40.0014
11 -39.8185 12 -39.7767 13 -39.9127 14 -39.9124 15 -38.3278
16 -39.1088 17 -39.6989 18 -43.4419
E-fermi : -4.5392 XC(G=0): -2.6851 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2855 2.00000
2 -23.6420 2.00000
3 -23.3622 2.00000
4 -23.0930 2.00000
5 -14.2207 2.00000
6 -13.3788 2.00000
7 -12.6027 2.00000
8 -11.5103 2.00000
9 -10.4409 2.00000
10 -9.9453 2.00000
11 -9.4923 2.00000
12 -9.3031 2.00000
13 -8.9229 2.00000
14 -8.7346 2.00000
15 -8.4527 2.00000
16 -8.0297 2.00000
17 -7.7520 2.00000
18 -7.4200 2.00000
19 -7.0370 2.00000
20 -6.9297 2.00000
21 -6.8026 2.00000
22 -6.3886 2.00000
23 -6.1731 2.00000
24 -5.8448 2.00000
25 -4.7048 1.99369
26 -1.5918 -0.00000
27 0.0145 -0.00000
28 0.3122 -0.00000
29 0.3452 -0.00000
30 0.4669 -0.00000
31 0.7357 -0.00000
32 1.2208 0.00000
33 1.3916 0.00000
34 1.4714 0.00000
35 1.5070 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.6426 2.00000
3 -23.3627 2.00000
4 -23.0937 2.00000
5 -14.2209 2.00000
6 -13.3792 2.00000
7 -12.6030 2.00000
8 -11.5107 2.00000
9 -10.4392 2.00000
10 -9.9473 2.00000
11 -9.4938 2.00000
12 -9.3037 2.00000
13 -8.9224 2.00000
14 -8.7343 2.00000
15 -8.4531 2.00000
16 -8.0306 2.00000
17 -7.7535 2.00000
18 -7.4211 2.00000
19 -7.0382 2.00000
20 -6.9314 2.00000
21 -6.8032 2.00000
22 -6.3904 2.00000
23 -6.1690 2.00000
24 -5.8498 2.00000
25 -4.7058 1.99586
26 -1.5881 -0.00000
27 0.1021 -0.00000
28 0.3606 -0.00000
29 0.4152 -0.00000
30 0.5010 -0.00000
31 0.6812 -0.00000
32 0.9236 0.00000
33 1.3200 0.00000
34 1.4674 0.00000
35 1.5108 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.6425 2.00000
3 -23.3628 2.00000
4 -23.0936 2.00000
5 -14.2198 2.00000
6 -13.3791 2.00000
7 -12.6064 2.00000
8 -11.5115 2.00000
9 -10.4331 2.00000
10 -9.9442 2.00000
11 -9.4924 2.00000
12 -9.3124 2.00000
13 -8.9219 2.00000
14 -8.7379 2.00000
15 -8.4543 2.00000
16 -8.0328 2.00000
17 -7.7537 2.00000
18 -7.4190 2.00000
19 -7.0306 2.00000
20 -6.9292 2.00000
21 -6.8000 2.00000
22 -6.3898 2.00000
23 -6.1733 2.00000
24 -5.8453 2.00000
25 -4.7096 2.00429
26 -1.5697 -0.00000
27 -0.0896 -0.00000
28 0.2144 -0.00000
29 0.4341 -0.00000
30 0.4957 -0.00000
31 0.9058 0.00000
32 1.1057 0.00000
33 1.2156 0.00000
34 1.3965 0.00000
35 1.6019 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2860 2.00000
2 -23.6425 2.00000
3 -23.3627 2.00000
4 -23.0936 2.00000
5 -14.2210 2.00000
6 -13.3790 2.00000
7 -12.6030 2.00000
8 -11.5109 2.00000
9 -10.4407 2.00000
10 -9.9457 2.00000
11 -9.4933 2.00000
12 -9.3036 2.00000
13 -8.9226 2.00000
14 -8.7355 2.00000
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17 -7.7524 2.00000
18 -7.4217 2.00000
19 -7.0368 2.00000
20 -6.9301 2.00000
21 -6.8032 2.00000
22 -6.3885 2.00000
23 -6.1737 2.00000
24 -5.8476 2.00000
25 -4.7055 1.99512
26 -1.5923 -0.00000
27 0.0610 -0.00000
28 0.2873 -0.00000
29 0.4307 -0.00000
30 0.5665 -0.00000
31 0.7348 -0.00000
32 0.9778 0.00000
33 1.3185 0.00000
34 1.4386 0.00000
35 1.4849 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.6424 2.00000
3 -23.3627 2.00000
4 -23.0936 2.00000
5 -14.2198 2.00000
6 -13.3791 2.00000
7 -12.6064 2.00000
8 -11.5114 2.00000
9 -10.4311 2.00000
10 -9.9456 2.00000
11 -9.4935 2.00000
12 -9.3125 2.00000
13 -8.9209 2.00000
14 -8.7374 2.00000
15 -8.4542 2.00000
16 -8.0329 2.00000
17 -7.7545 2.00000
18 -7.4192 2.00000
19 -7.0310 2.00000
20 -6.9301 2.00000
21 -6.7998 2.00000
22 -6.3909 2.00000
23 -6.1685 2.00000
24 -5.8494 2.00000
25 -4.7101 2.00526
26 -1.5676 -0.00000
27 -0.0616 -0.00000
28 0.3251 -0.00000
29 0.4503 -0.00000
30 0.6486 -0.00000
31 0.8288 0.00000
32 0.9761 0.00000
33 1.2248 0.00000
34 1.3687 0.00000
35 1.4178 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.6425 2.00000
3 -23.3627 2.00000
4 -23.0937 2.00000
5 -14.2198 2.00000
6 -13.3789 2.00000
7 -12.6065 2.00000
8 -11.5115 2.00000
9 -10.4326 2.00000
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12 -9.3124 2.00000
13 -8.9209 2.00000
14 -8.7385 2.00000
15 -8.4530 2.00000
16 -8.0343 2.00000
17 -7.7535 2.00000
18 -7.4199 2.00000
19 -7.0294 2.00000
20 -6.9289 2.00000
21 -6.8001 2.00000
22 -6.3890 2.00000
23 -6.1730 2.00000
24 -5.8474 2.00000
25 -4.7097 2.00446
26 -1.5707 -0.00000
27 -0.0970 -0.00000
28 0.2825 -0.00000
29 0.4952 -0.00000
30 0.6507 -0.00000
31 0.8615 0.00000
32 0.9015 0.00000
33 1.1700 0.00000
34 1.4180 0.00000
35 1.4784 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.6425 2.00000
3 -23.3627 2.00000
4 -23.0936 2.00000
5 -14.2209 2.00000
6 -13.3791 2.00000
7 -12.6030 2.00000
8 -11.5107 2.00000
9 -10.4388 2.00000
10 -9.9472 2.00000
11 -9.4944 2.00000
12 -9.3038 2.00000
13 -8.9215 2.00000
14 -8.7347 2.00000
15 -8.4520 2.00000
16 -8.0322 2.00000
17 -7.7533 2.00000
18 -7.4219 2.00000
19 -7.0372 2.00000
20 -6.9311 2.00000
21 -6.8028 2.00000
22 -6.3894 2.00000
23 -6.1687 2.00000
24 -5.8519 2.00000
25 -4.7060 1.99636
26 -1.5883 -0.00000
27 0.1083 -0.00000
28 0.3428 -0.00000
29 0.5001 -0.00000
30 0.5813 -0.00000
31 0.7472 -0.00000
32 1.0031 0.00000
33 1.2140 0.00000
34 1.3749 0.00000
35 1.5009 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2855 2.00000
2 -23.6421 2.00000
3 -23.3623 2.00000
4 -23.0931 2.00000
5 -14.2197 2.00000
6 -13.3788 2.00000
7 -12.6062 2.00000
8 -11.5109 2.00000
9 -10.4306 2.00000
10 -9.9454 2.00000
11 -9.4937 2.00000
12 -9.3123 2.00000
13 -8.9195 2.00000
14 -8.7374 2.00000
15 -8.4527 2.00000
16 -8.0341 2.00000
17 -7.7539 2.00000
18 -7.4195 2.00000
19 -7.0296 2.00000
20 -6.9294 2.00000
21 -6.7988 2.00000
22 -6.3893 2.00000
23 -6.1676 2.00000
24 -5.8510 2.00000
25 -4.7099 2.00496
26 -1.5681 -0.00000
27 -0.0646 -0.00000
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31 0.8951 0.00000
32 1.1396 0.00000
33 1.2095 0.00000
34 1.3055 0.00000
35 1.4902 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
13.717 -16.809 -0.040 -0.021 0.003 0.050 0.027 -0.004
-16.809 20.629 0.050 0.027 -0.004 -0.064 -0.035 0.005
-0.040 0.050 -10.291 0.012 -0.039 12.718 -0.016 0.052
-0.021 0.027 0.012 -10.295 0.063 -0.016 12.724 -0.084
0.003 -0.004 -0.039 0.063 -10.398 0.052 -0.084 12.862
0.050 -0.064 12.718 -0.016 0.052 -15.639 0.022 -0.069
0.027 -0.035 -0.016 12.724 -0.084 0.022 -15.647 0.113
-0.004 0.005 0.052 -0.084 12.862 -0.069 0.113 -15.832
total augmentation occupancy for first ion, spin component: 1
3.039 0.588 0.143 0.074 -0.012 0.058 0.030 -0.005
0.588 0.144 0.128 0.068 -0.011 0.026 0.014 -0.002
0.143 0.128 2.276 -0.026 0.076 0.280 -0.017 0.052
0.074 0.068 -0.026 2.305 -0.129 -0.017 0.290 -0.085
-0.012 -0.011 0.076 -0.129 2.494 0.052 -0.086 0.425
0.058 0.026 0.280 -0.017 0.052 0.039 -0.005 0.015
0.030 0.014 -0.017 0.290 -0.086 -0.005 0.042 -0.024
-0.005 -0.002 0.052 -0.085 0.425 0.015 -0.024 0.081
------------------------ 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 -67.65632 1144.34655 -201.99311 -92.40313 -56.16512 -622.66993
Hartree 692.20695 1535.11903 619.08253 -58.81402 -35.97285 -441.69677
E(xc) -202.47521 -201.22858 -202.60296 -0.18604 -0.21060 -0.52290
Local -1211.19460 -3219.41096 -1012.04411 149.96452 88.27943 1049.40528
n-local 14.39141 14.05956 16.43546 -0.29811 0.62069 1.63781
augment 7.95113 5.62731 8.00534 0.32702 0.23995 0.50415
Kinetic 754.14536 697.88603 760.33551 5.33700 5.73506 12.43916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0982122 -16.0680008 -5.2482803 3.9272449 2.5265687 -0.9032017
in kB -8.1682400 -25.7437866 -8.4086758 6.2921427 4.0480111 -1.4470894
external PRESSURE = -14.1069008 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.177E+03 0.617E+02 0.312E+02 -.193E+03 -.705E+02 -.135E+01 0.159E+02 0.868E+01 0.365E-03 -.676E-03 -.175E-03
-.789E+02 -.465E+02 0.139E+03 0.821E+02 0.465E+02 -.155E+03 -.415E+01 0.618E+00 0.167E+02 0.281E-03 0.138E-03 -.231E-03
0.349E+02 0.472E+02 -.142E+03 -.239E+02 -.524E+02 0.153E+03 -.111E+02 0.540E+01 -.121E+02 0.469E-04 -.664E-04 0.773E-04
0.657E+02 -.112E+03 -.627E+01 -.618E+02 0.925E+02 -.615E+01 -.416E+01 0.172E+02 0.138E+02 0.350E-03 0.263E-03 -.255E-03
0.120E+03 0.129E+03 -.117E+02 -.123E+03 -.131E+03 0.113E+02 0.231E+01 0.360E+01 0.130E+01 -.137E-03 -.389E-03 0.216E-04
-.164E+03 0.633E+02 0.267E+02 0.168E+03 -.650E+02 -.259E+02 -.331E+01 0.260E+01 -.107E+01 0.243E-03 0.773E-04 -.170E-03
0.869E+02 -.662E+02 -.120E+03 -.901E+02 0.639E+02 0.127E+03 0.374E+01 0.363E+01 -.818E+01 0.129E-03 0.537E-03 -.173E-03
0.254E+01 -.120E+03 0.468E+02 0.820E+01 0.128E+03 -.486E+02 -.108E+02 -.606E+01 0.827E+00 0.220E-03 0.127E-03 0.304E-05
0.105E+02 0.408E+02 -.289E+02 -.106E+02 -.436E+02 0.311E+02 0.551E-01 0.256E+01 -.207E+01 0.233E-04 -.591E-04 -.154E-04
0.450E+02 0.131E+02 0.271E+02 -.477E+02 -.130E+02 -.293E+02 0.257E+01 -.170E+00 0.202E+01 0.697E-05 -.495E-04 0.193E-05
-.318E+02 0.267E+02 0.348E+02 0.332E+02 -.282E+02 -.372E+02 -.142E+01 0.163E+01 0.240E+01 -.131E-04 -.795E-04 -.976E-05
-.429E+02 0.359E+01 -.303E+02 0.448E+02 -.321E+01 0.328E+02 -.192E+01 -.383E+00 -.249E+01 0.477E-05 -.356E-04 0.166E-04
0.485E+02 -.272E+01 -.151E+02 -.514E+02 0.266E+01 0.152E+02 0.310E+01 0.357E+00 -.122E+00 -.407E-04 -.559E-05 0.194E-04
-.967E+01 -.139E+02 -.469E+02 0.110E+02 0.147E+02 0.495E+02 -.151E+01 -.558E+00 -.274E+01 0.499E-04 0.429E-04 0.423E-04
0.140E+02 -.244E+02 0.228E+02 -.135E+02 0.231E+02 -.226E+02 0.612E+00 -.698E+00 0.318E+00 0.738E-04 0.440E-04 0.288E-04
-.168E+02 -.273E+02 0.351E+02 0.182E+02 0.284E+02 -.378E+02 -.103E+01 -.154E+01 0.249E+01 0.294E-04 0.655E-04 0.156E-04
-.312E+02 -.279E+02 -.230E+02 0.326E+02 0.289E+02 0.256E+02 -.144E+01 -.116E+01 -.253E+01 -.176E-04 0.627E-04 -.370E-04
0.743E+01 -.950E+02 0.114E+02 -.731E+01 0.101E+03 -.127E+02 -.365E+00 -.725E+01 0.177E+01 0.292E-04 -.414E-03 0.113E-03
-----------------------------------------------------------------------------------------------
0.302E+02 -.357E+02 -.191E+02 -.542E-13 -.171E-12 0.115E-12 -.302E+02 0.357E+02 0.191E+02 0.164E-02 -.418E-03 -.726E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69132 2.31700 4.81686 0.024362 -0.372786 -0.123979
5.59931 4.64919 3.79485 -0.966698 0.648460 0.469527
3.31807 3.69335 6.66233 -0.091550 0.176456 -0.659665
3.17377 6.46282 5.83978 -0.313763 -2.311940 1.389285
3.31021 2.32760 5.67217 -0.007536 1.150419 0.827513
6.02908 3.14006 4.38083 -0.099448 0.948021 -0.313951
2.75142 5.19491 7.07319 0.514609 1.396241 -1.432164
5.13137 6.27151 4.01554 -0.101744 1.663730 -0.879224
3.27991 1.17354 6.58462 -0.022673 -0.241974 0.067906
2.15269 2.39796 4.76414 -0.190017 -0.056463 -0.171952
6.68445 2.39129 3.27808 -0.023822 0.066491 0.003383
6.93286 3.31653 5.55178 -0.019418 -0.001885 0.003345
1.26169 5.04809 7.13914 0.184193 0.294261 0.007180
3.44307 5.48152 8.36383 -0.165771 0.194050 -0.130755
3.63603 7.67222 3.69171 1.181812 -1.921908 0.517279
5.68115 6.95143 2.81330 0.423313 -0.398563 -0.167037
5.81292 6.79785 5.22772 -0.076146 -0.158470 0.083536
3.21154 7.43830 5.64069 -0.249704 -1.074139 0.509773
-----------------------------------------------------------------------------------
total drift: -0.009648 0.012958 0.002943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.4936088202 eV
energy without entropy= -87.5052098806 energy(sigma->0) = -87.49747584
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.989 0.005 4.229
2 1.236 2.931 0.004 4.171
3 1.235 2.951 0.004 4.191
4 1.235 2.902 0.006 4.143
5 0.674 0.953 0.297 1.925
6 0.672 0.945 0.297 1.914
7 0.668 0.876 0.241 1.785
8 0.678 0.847 0.167 1.692
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.117 0.000 0.000 0.117
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.140 0.005 0.000 0.145
--------------------------------------------------
tot 9.10 15.40 1.02 25.53
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): 165.699
User time (sec): 164.887
System time (sec): 0.812
Elapsed time (sec): 165.884
Maximum memory used (kb): 893176.
Average memory used (kb): N/A
Minor page faults: 154297
Major page faults: 0
Voluntary context switches: 3292