iterations/neb0_image06_iter102_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 01:14:07
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 0.470 0.224 0.492- 5 1.63 6 1.66
2 0.551 0.473 0.409- 6 1.63 8 1.63
3 0.324 0.353 0.679- 7 1.64 5 1.65
4 0.360 0.583 0.539- 7 1.65 8 1.69
5 0.331 0.223 0.577- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.597 0.321 0.447- 11 1.48 12 1.49 2 1.63 1 1.66
7 0.295 0.515 0.674- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.496 0.622 0.446- 16 1.50 17 1.50 2 1.63 4 1.69
9 0.327 0.099 0.660- 5 1.49
10 0.215 0.229 0.484- 5 1.49
11 0.653 0.267 0.322- 6 1.48
12 0.694 0.325 0.560- 6 1.49
13 0.148 0.540 0.669- 7 1.49
14 0.358 0.574 0.795- 7 1.49
15 0.370 0.799 0.446-
16 0.500 0.679 0.307- 8 1.50
17 0.593 0.697 0.531- 8 1.50
18 0.330 0.751 0.494-
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)
0.469789590 0.224012710 0.491529720
0.551426160 0.472566080 0.409368820
0.324448020 0.352870830 0.678732960
0.359578460 0.582518300 0.538857280
0.330706250 0.222701770 0.577472050
0.596666510 0.320703230 0.447309700
0.294856970 0.514569340 0.674097820
0.495529030 0.621556390 0.445716390
0.327301070 0.098916160 0.659767300
0.214803060 0.229372470 0.484158310
0.653162770 0.267043860 0.321656910
0.693892790 0.325434980 0.560085850
0.147778010 0.540221600 0.668504990
0.357927670 0.574206750 0.795237790
0.369798280 0.798976650 0.446423900
0.500005760 0.678766880 0.307464120
0.592908160 0.696661360 0.531167970
0.329507560 0.751418600 0.493506110
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)
0.46978959 0.22401271 0.49152972
0.55142616 0.47256608 0.40936882
0.32444802 0.35287083 0.67873296
0.35957846 0.58251830 0.53885728
0.33070625 0.22270177 0.57747205
0.59666651 0.32070323 0.44730970
0.29485697 0.51456934 0.67409782
0.49552903 0.62155639 0.44571639
0.32730107 0.09891616 0.65976730
0.21480306 0.22937247 0.48415831
0.65316277 0.26704386 0.32165691
0.69389279 0.32543498 0.56008585
0.14777801 0.54022160 0.66850499
0.35792767 0.57420675 0.79523779
0.36979828 0.79897665 0.44642390
0.50000576 0.67876688 0.30746412
0.59290816 0.69666136 0.53116797
0.32950756 0.75141860 0.49350611
position of ions in cartesian coordinates (Angst):
4.69789590 2.24012710 4.91529720
5.51426160 4.72566080 4.09368820
3.24448020 3.52870830 6.78732960
3.59578460 5.82518300 5.38857280
3.30706250 2.22701770 5.77472050
5.96666510 3.20703230 4.47309700
2.94856970 5.14569340 6.74097820
4.95529030 6.21556390 4.45716390
3.27301070 0.98916160 6.59767300
2.14803060 2.29372470 4.84158310
6.53162770 2.67043860 3.21656910
6.93892790 3.25434980 5.60085850
1.47778010 5.40221600 6.68504990
3.57927670 5.74206750 7.95237790
3.69798280 7.98976650 4.46423900
5.00005760 6.78766880 3.07464120
5.92908160 6.96661360 5.31167970
3.29507560 7.51418600 4.93506110
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
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) : 0.3754435E+03 (-0.1430994E+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 = 1143.80463663
-Hartree energ DENC = -2934.03944566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58491599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00071290
eigenvalues EBANDS = -267.63216920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.44346864 eV
energy without entropy = 375.44275575 energy(sigma->0) = 375.44323101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3717346E+03 (-0.3597173E+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 = 1143.80463663
-Hartree energ DENC = -2934.03944566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58491599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00589059
eigenvalues EBANDS = -639.37195121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.70886433 eV
energy without entropy = 3.70297374 energy(sigma->0) = 3.70690080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9918394E+02 (-0.9885795E+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 = 1143.80463663
-Hartree energ DENC = -2934.03944566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58491599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01598157
eigenvalues EBANDS = -738.56598107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47507455 eV
energy without entropy = -95.49105612 energy(sigma->0) = -95.48040174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4750022E+01 (-0.4738572E+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 = 1143.80463663
-Hartree energ DENC = -2934.03944566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58491599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02082905
eigenvalues EBANDS = -743.32085073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22509674 eV
energy without entropy = -100.24592578 energy(sigma->0) = -100.23203975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9722558E-01 (-0.9718119E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6996284 magnetization
Broyden mixing:
rms(total) = 0.22586E+01 rms(broyden)= 0.22578E+01
rms(prec ) = 0.27612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -2934.03944566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58491599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02041962
eigenvalues EBANDS = -743.41766689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32232232 eV
energy without entropy = -100.34274194 energy(sigma->0) = -100.32912886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8601567E+01 (-0.3077534E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1337826 magnetization
Broyden mixing:
rms(total) = 0.11760E+01 rms(broyden)= 0.11756E+01
rms(prec ) = 0.13074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3036.48518756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.29829391
PAW double counting = 3143.38317138 -3081.76453705
entropy T*S EENTRO = 0.02599117
eigenvalues EBANDS = -637.61827530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72075561 eV
energy without entropy = -91.74674679 energy(sigma->0) = -91.72941934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8292964E+00 (-0.1714656E+00)
number of electron 50.0000107 magnetization
augmentation part 2.0441053 magnetization
Broyden mixing:
rms(total) = 0.48029E+00 rms(broyden)= 0.48022E+00
rms(prec ) = 0.58502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.1240 1.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3063.55861702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42160851
PAW double counting = 4831.76339968 -4770.26747464
entropy T*S EENTRO = 0.02642156
eigenvalues EBANDS = -611.71658510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89145918 eV
energy without entropy = -90.91788074 energy(sigma->0) = -90.90026637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3794570E+00 (-0.5262917E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0640349 magnetization
Broyden mixing:
rms(total) = 0.16485E+00 rms(broyden)= 0.16484E+00
rms(prec ) = 0.22642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.1893 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3079.45334560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67246137
PAW double counting = 5578.29428665 -5516.80086113
entropy T*S EENTRO = 0.02325241
eigenvalues EBANDS = -596.68758376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51200222 eV
energy without entropy = -90.53525463 energy(sigma->0) = -90.51975302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8983404E-01 (-0.1302547E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0660470 magnetization
Broyden mixing:
rms(total) = 0.42123E-01 rms(broyden)= 0.42103E-01
rms(prec ) = 0.86763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.3918 1.0938 1.0938 1.6035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3095.80802424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67385952
PAW double counting = 5879.03650012 -5817.59526194
entropy T*S EENTRO = 0.02091096
eigenvalues EBANDS = -581.18994043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42216817 eV
energy without entropy = -90.44307913 energy(sigma->0) = -90.42913849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9465137E-02 (-0.4135350E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0567347 magnetization
Broyden mixing:
rms(total) = 0.30017E-01 rms(broyden)= 0.30005E-01
rms(prec ) = 0.54946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
2.4289 2.4289 0.9532 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3105.06794248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03597831
PAW double counting = 5891.35741488 -5829.92796320
entropy T*S EENTRO = 0.02038047
eigenvalues EBANDS = -572.27035883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41270304 eV
energy without entropy = -90.43308351 energy(sigma->0) = -90.41949653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4542859E-02 (-0.1318007E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0641240 magnetization
Broyden mixing:
rms(total) = 0.17061E-01 rms(broyden)= 0.17050E-01
rms(prec ) = 0.32508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6151 2.2291 0.9944 1.1709 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3107.14587248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97755314
PAW double counting = 5809.41398723 -5747.93912897
entropy T*S EENTRO = 0.02109259
eigenvalues EBANDS = -570.18466524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41724589 eV
energy without entropy = -90.43833849 energy(sigma->0) = -90.42427676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1434817E-02 (-0.2407082E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0624160 magnetization
Broyden mixing:
rms(total) = 0.11377E-01 rms(broyden)= 0.11376E-01
rms(prec ) = 0.23134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
3.0293 2.6963 1.3287 1.3287 0.9608 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3109.38343195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06389979
PAW double counting = 5830.26121074 -5768.79031808
entropy T*S EENTRO = 0.02056006
eigenvalues EBANDS = -568.03038910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41868071 eV
energy without entropy = -90.43924078 energy(sigma->0) = -90.42553407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.4637100E-02 (-0.3504925E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0607332 magnetization
Broyden mixing:
rms(total) = 0.77492E-02 rms(broyden)= 0.77426E-02
rms(prec ) = 0.13150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
3.4277 2.5124 2.0024 0.9227 1.1116 1.1116 1.0434 1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3111.44040643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08183286
PAW double counting = 5823.48533576 -5762.00599479
entropy T*S EENTRO = 0.01937260
eigenvalues EBANDS = -566.00324564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42331781 eV
energy without entropy = -90.44269042 energy(sigma->0) = -90.42977535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1685314E-02 (-0.5289722E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0607994 magnetization
Broyden mixing:
rms(total) = 0.56366E-02 rms(broyden)= 0.56363E-02
rms(prec ) = 0.94797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
4.1208 2.4333 2.4333 1.1589 1.1589 0.9550 0.9207 1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.11707253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10024925
PAW double counting = 5830.77571032 -5769.29608250
entropy T*S EENTRO = 0.01952388
eigenvalues EBANDS = -565.34711938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42500313 eV
energy without entropy = -90.44452701 energy(sigma->0) = -90.43151109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2714480E-02 (-0.8241699E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0602004 magnetization
Broyden mixing:
rms(total) = 0.33264E-02 rms(broyden)= 0.33223E-02
rms(prec ) = 0.55839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
5.4629 2.7355 2.1041 1.6833 1.1151 1.1151 0.9432 0.9432 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.68518081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11035160
PAW double counting = 5833.97230366 -5772.49568298
entropy T*S EENTRO = 0.01984294
eigenvalues EBANDS = -564.78913985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42771761 eV
energy without entropy = -90.44756054 energy(sigma->0) = -90.43433192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1763223E-02 (-0.2338898E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0607802 magnetization
Broyden mixing:
rms(total) = 0.28184E-02 rms(broyden)= 0.28179E-02
rms(prec ) = 0.41137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
5.9731 2.7518 2.4012 1.6962 1.0535 1.0535 0.9028 1.0144 1.0144 1.0702
1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.65595544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09658927
PAW double counting = 5828.63126297 -5767.15390693
entropy T*S EENTRO = 0.01973006
eigenvalues EBANDS = -564.80698859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42948083 eV
energy without entropy = -90.44921089 energy(sigma->0) = -90.43605751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.6549425E-03 (-0.9562637E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0607002 magnetization
Broyden mixing:
rms(total) = 0.14854E-02 rms(broyden)= 0.14844E-02
rms(prec ) = 0.23917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8276
6.2918 2.7970 2.0722 1.9909 1.1170 1.1170 1.1966 1.1966 0.9417 0.9417
1.1344 1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.73591094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09903897
PAW double counting = 5830.80006087 -5769.32321563
entropy T*S EENTRO = 0.01947948
eigenvalues EBANDS = -564.72937636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43013577 eV
energy without entropy = -90.44961526 energy(sigma->0) = -90.43662893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6968304E-03 (-0.1505958E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0606821 magnetization
Broyden mixing:
rms(total) = 0.14160E-02 rms(broyden)= 0.14144E-02
rms(prec ) = 0.19720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9317
7.2779 3.6012 2.6403 2.0402 1.1084 1.1084 1.3024 1.1335 1.1335 0.9369
0.9178 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.65342419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09388568
PAW double counting = 5830.05384089 -5768.57665290
entropy T*S EENTRO = 0.01927196
eigenvalues EBANDS = -564.80754187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43083260 eV
energy without entropy = -90.45010456 energy(sigma->0) = -90.43725659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1848683E-03 (-0.2141876E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0607629 magnetization
Broyden mixing:
rms(total) = 0.11692E-02 rms(broyden)= 0.11692E-02
rms(prec ) = 0.15141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
7.4003 3.6871 2.6440 2.0952 1.4850 1.0681 1.0681 1.1162 1.1162 0.9436
0.9285 0.9285 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.66746371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09385603
PAW double counting = 5830.51744834 -5769.04039431
entropy T*S EENTRO = 0.01925565
eigenvalues EBANDS = -564.79350731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43101747 eV
energy without entropy = -90.45027312 energy(sigma->0) = -90.43743602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7524548E-04 (-0.2661273E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0608412 magnetization
Broyden mixing:
rms(total) = 0.66142E-03 rms(broyden)= 0.66063E-03
rms(prec ) = 0.87062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.5664 4.1487 2.4818 2.4818 1.6538 1.1372 1.1372 1.1161 1.1161 0.9239
0.9239 1.0642 1.0642 1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.64917019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09305082
PAW double counting = 5830.37257131 -5768.89541639
entropy T*S EENTRO = 0.01924093
eigenvalues EBANDS = -564.81115702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43109271 eV
energy without entropy = -90.45033364 energy(sigma->0) = -90.43750636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.7567642E-04 (-0.8363875E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0607994 magnetization
Broyden mixing:
rms(total) = 0.41484E-03 rms(broyden)= 0.41472E-03
rms(prec ) = 0.55466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.7616 4.4106 2.7216 2.2024 2.2024 1.1161 1.1161 1.3462 1.1280 1.1280
1.1129 1.0187 0.9195 0.9195 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.63120408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09235984
PAW double counting = 5830.14743817 -5768.67043300
entropy T*S EENTRO = 0.01923559
eigenvalues EBANDS = -564.82835275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43116839 eV
energy without entropy = -90.45040398 energy(sigma->0) = -90.43758025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2256665E-04 (-0.6622424E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0607787 magnetization
Broyden mixing:
rms(total) = 0.46121E-03 rms(broyden)= 0.46102E-03
rms(prec ) = 0.58974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
7.8274 4.6824 2.7084 2.3392 2.3392 0.9999 0.9999 1.1166 1.1166 1.3669
1.3669 1.1723 1.1723 1.0948 0.9322 0.9322 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.63905584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09297073
PAW double counting = 5830.38685998 -5768.90992339
entropy T*S EENTRO = 0.01924286
eigenvalues EBANDS = -564.82107312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43119096 eV
energy without entropy = -90.45043382 energy(sigma->0) = -90.43760524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.8226345E-05 (-0.2251409E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0607787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.80463663
-Hartree energ DENC = -3112.63939682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09308451
PAW double counting = 5830.41035512 -5768.93335826
entropy T*S EENTRO = 0.01918751
eigenvalues EBANDS = -564.82085907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43119918 eV
energy without entropy = -90.45038670 energy(sigma->0) = -90.43759502
--------------------------------------------------------------------------------------------------------
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 -79.6569 2 -79.5253 3 -79.6390 4 -79.6358 5 -93.0788
6 -93.0348 7 -93.1274 8 -93.3506 9 -39.6616 10 -39.5957
11 -39.5914 12 -39.6444 13 -39.6286 14 -39.6407 15 -40.6612
16 -39.8053 17 -39.6885 18 -41.1293
E-fermi : -5.6723 XC(G=0): -2.5626 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2692 2.00000
2 -23.7633 2.00000
3 -23.6724 2.00000
4 -23.1350 2.00000
5 -14.3165 2.00000
6 -13.1180 2.00000
7 -12.9808 2.00000
8 -11.2656 2.00000
9 -10.7457 2.00000
10 -9.9292 2.00000
11 -9.5713 2.00000
12 -9.2303 2.00000
13 -9.1348 2.00000
14 -8.8388 2.00000
15 -8.5044 2.00000
16 -8.4007 2.00000
17 -8.0691 2.00000
18 -7.5113 2.00000
19 -7.4483 2.00000
20 -7.0657 2.00000
21 -6.9611 2.00000
22 -6.4195 2.00000
23 -6.1751 2.00218
24 -6.0362 2.02736
25 -5.8305 1.97538
26 0.0259 0.00000
27 0.2530 0.00000
28 0.4642 0.00000
29 0.6383 0.00000
30 0.8491 0.00000
31 1.3258 0.00000
32 1.4130 0.00000
33 1.4633 0.00000
34 1.5942 0.00000
35 1.7001 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2695 2.00000
2 -23.7639 2.00000
3 -23.6729 2.00000
4 -23.1355 2.00000
5 -14.3167 2.00000
6 -13.1184 2.00000
7 -12.9810 2.00000
8 -11.2662 2.00000
9 -10.7459 2.00000
10 -9.9285 2.00000
11 -9.5725 2.00000
12 -9.2309 2.00000
13 -9.1362 2.00000
14 -8.8383 2.00000
15 -8.5055 2.00000
16 -8.4006 2.00000
17 -8.0696 2.00000
18 -7.5121 2.00000
19 -7.4493 2.00000
20 -7.0665 2.00000
21 -6.9622 2.00000
22 -6.4204 2.00000
23 -6.1758 2.00214
24 -6.0352 2.02774
25 -5.8346 1.98603
26 0.1922 0.00000
27 0.2638 0.00000
28 0.4370 0.00000
29 0.6806 0.00000
30 0.8237 0.00000
31 1.0008 0.00000
32 1.3681 0.00000
33 1.4083 0.00000
34 1.5818 0.00000
35 1.7447 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2696 2.00000
2 -23.7639 2.00000
3 -23.6728 2.00000
4 -23.1354 2.00000
5 -14.3151 2.00000
6 -13.1235 2.00000
7 -12.9809 2.00000
8 -11.2559 2.00000
9 -10.7413 2.00000
10 -9.9455 2.00000
11 -9.5770 2.00000
12 -9.2425 2.00000
13 -9.1340 2.00000
14 -8.8394 2.00000
15 -8.5007 2.00000
16 -8.3697 2.00000
17 -8.0823 2.00000
18 -7.5053 2.00000
19 -7.4413 2.00000
20 -7.0704 2.00000
21 -6.9595 2.00000
22 -6.4271 2.00000
23 -6.1907 2.00152
24 -6.0448 2.02430
25 -5.8234 1.95566
26 0.1284 0.00000
27 0.3283 0.00000
28 0.5046 0.00000
29 0.5876 0.00000
30 0.9547 0.00000
31 1.2259 0.00000
32 1.3001 0.00000
33 1.4164 0.00000
34 1.6431 0.00000
35 1.6867 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2697 2.00000
2 -23.7638 2.00000
3 -23.6728 2.00000
4 -23.1355 2.00000
5 -14.3167 2.00000
6 -13.1183 2.00000
7 -12.9810 2.00000
8 -11.2661 2.00000
9 -10.7461 2.00000
10 -9.9296 2.00000
11 -9.5717 2.00000
12 -9.2307 2.00000
13 -9.1362 2.00000
14 -8.8389 2.00000
15 -8.5036 2.00000
16 -8.4011 2.00000
17 -8.0702 2.00000
18 -7.5120 2.00000
19 -7.4493 2.00000
20 -7.0671 2.00000
21 -6.9600 2.00000
22 -6.4204 2.00000
23 -6.1774 2.00206
24 -6.0368 2.02714
25 -5.8322 1.97988
26 0.1735 0.00000
27 0.2424 0.00000
28 0.5209 0.00000
29 0.6221 0.00000
30 0.8234 0.00000
31 0.8640 0.00000
32 1.3619 0.00000
33 1.5362 0.00000
34 1.6902 0.00000
35 1.7309 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2695 2.00000
2 -23.7639 2.00000
3 -23.6728 2.00000
4 -23.1354 2.00000
5 -14.3151 2.00000
6 -13.1236 2.00000
7 -12.9808 2.00000
8 -11.2558 2.00000
9 -10.7408 2.00000
10 -9.9444 2.00000
11 -9.5779 2.00000
12 -9.2428 2.00000
13 -9.1349 2.00000
14 -8.8386 2.00000
15 -8.5012 2.00000
16 -8.3691 2.00000
17 -8.0824 2.00000
18 -7.5052 2.00000
19 -7.4418 2.00000
20 -7.0705 2.00000
21 -6.9599 2.00000
22 -6.4266 2.00000
23 -6.1909 2.00151
24 -6.0428 2.02498
25 -5.8269 1.96556
26 0.2868 0.00000
27 0.3561 0.00000
28 0.5859 0.00000
29 0.6077 0.00000
30 0.8809 0.00000
31 0.9397 0.00000
32 1.3410 0.00000
33 1.4163 0.00000
34 1.4780 0.00000
35 1.6344 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2696 2.00000
2 -23.7639 2.00000
3 -23.6728 2.00000
4 -23.1354 2.00000
5 -14.3151 2.00000
6 -13.1235 2.00000
7 -12.9807 2.00000
8 -11.2559 2.00000
9 -10.7411 2.00000
10 -9.9456 2.00000
11 -9.5770 2.00000
12 -9.2426 2.00000
13 -9.1351 2.00000
14 -8.8392 2.00000
15 -8.4994 2.00000
16 -8.3698 2.00000
17 -8.0829 2.00000
18 -7.5052 2.00000
19 -7.4412 2.00000
20 -7.0706 2.00000
21 -6.9577 2.00000
22 -6.4270 2.00000
23 -6.1919 2.00148
24 -6.0446 2.02437
25 -5.8244 1.95857
26 0.2366 0.00000
27 0.3887 0.00000
28 0.4518 0.00000
29 0.6269 0.00000
30 0.9507 0.00000
31 1.0155 0.00000
32 1.2619 0.00000
33 1.4333 0.00000
34 1.5871 0.00000
35 1.6484 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2695 2.00000
2 -23.7637 2.00000
3 -23.6729 2.00000
4 -23.1356 2.00000
5 -14.3167 2.00000
6 -13.1184 2.00000
7 -12.9810 2.00000
8 -11.2662 2.00000
9 -10.7458 2.00000
10 -9.9284 2.00000
11 -9.5725 2.00000
12 -9.2309 2.00000
13 -9.1372 2.00000
14 -8.8381 2.00000
15 -8.5040 2.00000
16 -8.4005 2.00000
17 -8.0701 2.00000
18 -7.5122 2.00000
19 -7.4496 2.00000
20 -7.0671 2.00000
21 -6.9605 2.00000
22 -6.4202 2.00000
23 -6.1771 2.00208
24 -6.0350 2.02784
25 -5.8357 1.98851
26 0.2160 0.00000
27 0.2881 0.00000
28 0.5578 0.00000
29 0.7092 0.00000
30 0.8266 0.00000
31 0.9580 0.00000
32 1.2280 0.00000
33 1.4033 0.00000
34 1.5067 0.00000
35 1.6392 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2691 2.00000
2 -23.7635 2.00000
3 -23.6725 2.00000
4 -23.1351 2.00000
5 -14.3150 2.00000
6 -13.1233 2.00000
7 -12.9806 2.00000
8 -11.2554 2.00000
9 -10.7404 2.00000
10 -9.9441 2.00000
11 -9.5776 2.00000
12 -9.2425 2.00000
13 -9.1356 2.00000
14 -8.8380 2.00000
15 -8.4995 2.00000
16 -8.3688 2.00000
17 -8.0825 2.00000
18 -7.5047 2.00000
19 -7.4410 2.00000
20 -7.0702 2.00000
21 -6.9579 2.00000
22 -6.4261 2.00000
23 -6.1916 2.00149
24 -6.0420 2.02526
25 -5.8274 1.96696
26 0.3074 0.00000
27 0.4123 0.00000
28 0.5677 0.00000
29 0.6239 0.00000
30 0.9679 0.00000
31 1.0454 0.00000
32 1.2393 0.00000
33 1.3080 0.00000
34 1.5553 0.00000
35 1.6062 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
13.674 -16.754 -0.044 -0.021 0.009 0.055 0.027 -0.011
-16.754 20.558 0.056 0.027 -0.011 -0.070 -0.034 0.014
-0.044 0.056 -10.248 0.014 -0.041 12.659 -0.018 0.055
-0.021 0.027 0.014 -10.245 0.060 -0.018 12.654 -0.081
0.009 -0.011 -0.041 0.060 -10.335 0.055 -0.081 12.775
0.055 -0.070 12.659 -0.018 0.055 -15.556 0.025 -0.074
0.027 -0.034 -0.018 12.654 -0.081 0.025 -15.549 0.108
-0.011 0.014 0.055 -0.081 12.775 -0.074 0.108 -15.712
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.152 0.075 -0.034 0.062 0.030 -0.013
0.571 0.140 0.143 0.068 -0.028 0.029 0.014 -0.006
0.152 0.143 2.271 -0.029 0.077 0.286 -0.020 0.056
0.075 0.068 -0.029 2.287 -0.119 -0.019 0.285 -0.083
-0.034 -0.028 0.077 -0.119 2.452 0.056 -0.083 0.406
0.062 0.029 0.286 -0.019 0.056 0.041 -0.006 0.016
0.030 0.014 -0.020 0.285 -0.083 -0.006 0.041 -0.023
-0.013 -0.006 0.056 -0.083 0.406 0.016 -0.023 0.075
------------------------ 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 72.75725 1299.67890 -228.63360 -66.35601 -107.82569 -733.99143
Hartree 800.18660 1721.35725 591.09034 -54.79500 -68.18369 -482.77895
E(xc) -204.67743 -203.90213 -205.00175 -0.10633 -0.19260 -0.65268
Local -1452.38362 -3577.90200 -951.88490 121.60910 171.17366 1194.35143
n-local 13.09543 14.37847 16.09629 1.19346 0.09178 0.18853
augment 7.85649 6.86025 7.80976 -0.20409 0.14893 0.71505
Kinetic 752.26312 732.79115 758.95273 -4.03301 5.10868 23.05881
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3691083 0.7949393 -4.0380590 -2.6918762 0.3210605 0.8907601
in kB -5.3979089 1.2736338 -6.4696865 -4.3128630 0.5143959 1.4271556
external PRESSURE = -3.5313206 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.195E+03 0.667E+02 0.496E+02 -.213E+03 -.754E+02 -.334E+01 0.181E+02 0.849E+01 -.104E-02 -.143E-03 0.949E-03
-.127E+03 -.375E+02 0.154E+03 0.129E+03 0.385E+02 -.171E+03 -.164E+01 -.149E+01 0.161E+02 -.935E-03 0.430E-03 0.129E-02
0.713E+02 0.683E+02 -.200E+03 -.665E+02 -.747E+02 0.220E+03 -.479E+01 0.636E+01 -.203E+02 -.782E-03 0.828E-03 0.117E-02
0.105E+03 -.127E+03 0.150E+02 -.116E+03 0.132E+03 -.239E+02 0.111E+02 -.499E+01 0.869E+01 -.179E-02 0.943E-03 0.126E-02
0.118E+03 0.145E+03 -.117E+02 -.120E+03 -.147E+03 0.112E+02 0.224E+01 0.197E+01 0.691E+00 -.693E-03 0.872E-03 0.121E-02
-.169E+03 0.765E+02 0.378E+02 0.173E+03 -.765E+02 -.386E+02 -.367E+01 -.227E+00 0.761E+00 -.872E-05 -.125E-02 0.707E-03
0.107E+03 -.855E+02 -.139E+03 -.108E+03 0.871E+02 0.141E+03 0.152E+01 -.148E+01 -.245E+01 -.165E-03 -.193E-03 -.279E-04
-.632E+02 -.166E+03 0.637E+02 0.701E+02 0.165E+03 -.652E+02 -.674E+01 -.240E+00 0.206E+01 -.194E-02 0.149E-02 0.134E-02
0.109E+02 0.423E+02 -.272E+02 -.110E+02 -.450E+02 0.290E+02 0.731E-01 0.266E+01 -.177E+01 -.117E-03 0.285E-04 0.763E-04
0.459E+02 0.153E+02 0.275E+02 -.484E+02 -.152E+02 -.296E+02 0.245E+01 -.139E+00 0.197E+01 -.716E-05 0.769E-04 0.179E-03
-.309E+02 0.226E+02 0.417E+02 0.323E+02 -.240E+02 -.445E+02 -.122E+01 0.112E+01 0.279E+01 0.143E-04 -.859E-04 -.501E-04
-.462E+02 0.731E+01 -.289E+02 0.483E+02 -.726E+01 0.312E+02 -.205E+01 -.108E+00 -.238E+01 0.415E-04 0.148E-04 0.185E-03
0.514E+02 -.147E+02 -.119E+02 -.544E+02 0.152E+02 0.118E+02 0.310E+01 -.541E+00 0.120E+00 0.197E-03 0.118E-04 0.819E-04
-.775E+01 -.243E+02 -.488E+02 0.906E+01 0.255E+02 0.514E+02 -.134E+01 -.126E+01 -.258E+01 -.188E-03 -.307E-04 -.115E-03
0.172E+01 -.403E+02 0.221E+02 -.305E-01 0.438E+02 -.247E+02 -.216E+01 -.302E+01 0.278E+01 -.198E-03 -.161E-03 0.228E-03
-.673E+01 -.288E+02 0.464E+02 0.633E+01 0.301E+02 -.491E+02 -.272E+00 -.110E+01 0.293E+01 -.170E-03 0.153E-03 -.950E-05
-.383E+02 -.340E+02 -.189E+02 0.401E+02 0.355E+02 0.207E+02 -.206E+01 -.155E+01 -.175E+01 -.192E-03 0.464E-04 0.149E-03
0.306E+02 -.316E+02 -.288E+01 -.330E+02 0.299E+02 0.522E+01 0.268E+01 0.277E+01 -.291E+01 -.761E-04 -.228E-03 0.195E-03
-----------------------------------------------------------------------------------------------
0.609E+01 -.168E+02 -.133E+02 -.426E-13 0.178E-13 -.373E-13 -.608E+01 0.168E+02 0.133E+02 -.804E-02 0.281E-02 0.882E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69790 2.24013 4.91530 0.367689 0.188952 -0.203051
5.51426 4.72566 4.09369 0.406306 -0.457125 -0.014450
3.24448 3.52871 6.78733 -0.022054 -0.086449 0.028645
3.59578 5.82518 5.38857 0.319322 -0.319493 -0.240963
3.30706 2.22702 5.77472 -0.218047 0.043815 0.159977
5.96667 3.20703 4.47310 -0.109961 -0.171323 -0.067308
2.94857 5.14569 6.74098 0.022830 0.049643 -0.065406
4.95529 6.21556 4.45716 0.068987 -0.571544 0.548533
3.27301 0.98916 6.59767 0.019203 0.040179 0.007660
2.14803 2.29372 4.84158 0.005920 -0.034786 -0.048588
6.53163 2.67044 3.21657 0.110644 -0.240611 0.010226
6.93893 3.25435 5.60086 0.036628 -0.052087 0.004200
1.47778 5.40222 6.68505 0.113231 -0.043241 0.015646
3.57928 5.74207 7.95238 -0.036856 -0.022782 -0.036469
3.69798 7.98977 4.46424 -0.475438 0.436040 0.189967
5.00006 6.78767 3.07464 -0.676603 0.182929 0.275529
5.92908 6.96661 5.31168 -0.207480 -0.018977 0.003975
3.29508 7.51419 4.93506 0.275680 1.076860 -0.568124
-----------------------------------------------------------------------------------
total drift: -0.004723 -0.007922 0.002131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4311991842 eV
energy without entropy= -90.4503866952 energy(sigma->0) = -90.43759502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.236 2.989 0.005 4.230
3 1.238 2.968 0.005 4.211
4 1.236 2.970 0.005 4.210
5 0.673 0.960 0.307 1.940
6 0.672 0.959 0.309 1.940
7 0.671 0.953 0.305 1.929
8 0.668 0.927 0.294 1.889
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.148 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.70 1.24 26.09
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 159.972
User time (sec): 159.149
System time (sec): 0.824
Elapsed time (sec): 160.199
Maximum memory used (kb): 889864.
Average memory used (kb): N/A
Minor page faults: 178091
Major page faults: 0
Voluntary context switches: 2898