iterations/neb0_image08_iter14_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 21:06:50
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 0.220 0.491- 5 1.63 6 1.65
2 0.560 0.455 0.394- 6 1.65 8 1.68
3 0.329 0.358 0.675- 7 1.65 5 1.66
4 0.364 0.597 0.543- 8 1.66 7 1.70
5 0.335 0.221 0.582- 9 1.48 10 1.49 1 1.63 3 1.66
6 0.604 0.304 0.442- 11 1.49 12 1.49 2 1.65 1 1.65
7 0.293 0.519 0.675- 14 1.53 13 1.54 3 1.65 4 1.70
8 0.499 0.603 0.446- 17 1.50 16 1.56 4 1.66 2 1.68
9 0.339 0.108 0.677- 5 1.48
10 0.217 0.217 0.491- 5 1.49
11 0.662 0.230 0.326- 6 1.49
12 0.701 0.314 0.555- 6 1.49
13 0.139 0.525 0.678- 7 1.54
14 0.345 0.565 0.811- 7 1.53
15 0.329 0.850 0.415- 18 0.73
16 0.508 0.680 0.311- 8 1.56
17 0.602 0.670 0.531- 8 1.50
18 0.315 0.836 0.486- 15 0.73
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)
0.470473550 0.219861120 0.491164850
0.559919640 0.455209720 0.394091840
0.328594130 0.358123600 0.674659810
0.364351510 0.596922980 0.542695980
0.334600730 0.221118420 0.581937680
0.603816810 0.303646010 0.442052210
0.292551760 0.519016160 0.675291800
0.499285740 0.602782930 0.446404490
0.338545680 0.107961070 0.677274310
0.216807390 0.216560620 0.490654530
0.661684350 0.230301240 0.326307040
0.700687340 0.313898130 0.555417670
0.139017860 0.525011740 0.678291250
0.344855540 0.565435390 0.811226680
0.328793430 0.850036140 0.415308730
0.508474360 0.680168240 0.311301040
0.602469460 0.670451110 0.530935400
0.315156870 0.836013350 0.486042690
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)
0.47047355 0.21986112 0.49116485
0.55991964 0.45520972 0.39409184
0.32859413 0.35812360 0.67465981
0.36435151 0.59692298 0.54269598
0.33460073 0.22111842 0.58193768
0.60381681 0.30364601 0.44205221
0.29255176 0.51901616 0.67529180
0.49928574 0.60278293 0.44640449
0.33854568 0.10796107 0.67727431
0.21680739 0.21656062 0.49065453
0.66168435 0.23030124 0.32630704
0.70068734 0.31389813 0.55541767
0.13901786 0.52501174 0.67829125
0.34485554 0.56543539 0.81122668
0.32879343 0.85003614 0.41530873
0.50847436 0.68016824 0.31130104
0.60246946 0.67045111 0.53093540
0.31515687 0.83601335 0.48604269
position of ions in cartesian coordinates (Angst):
4.70473550 2.19861120 4.91164850
5.59919640 4.55209720 3.94091840
3.28594130 3.58123600 6.74659810
3.64351510 5.96922980 5.42695980
3.34600730 2.21118420 5.81937680
6.03816810 3.03646010 4.42052210
2.92551760 5.19016160 6.75291800
4.99285740 6.02782930 4.46404490
3.38545680 1.07961070 6.77274310
2.16807390 2.16560620 4.90654530
6.61684350 2.30301240 3.26307040
7.00687340 3.13898130 5.55417670
1.39017860 5.25011740 6.78291250
3.44855540 5.65435390 8.11226680
3.28793430 8.50036140 4.15308730
5.08474360 6.80168240 3.11301040
6.02469460 6.70451110 5.30935400
3.15156870 8.36013350 4.86042690
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3697761E+03 (-0.1425397E+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 = 1036.39953128
-Hartree energ DENC = -2834.68742686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76309549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184669
eigenvalues EBANDS = -264.43574075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.77612385 eV
energy without entropy = 369.76427716 energy(sigma->0) = 369.77217495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3674702E+03 (-0.3551896E+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 = 1036.39953128
-Hartree energ DENC = -2834.68742686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76309549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00489707
eigenvalues EBANDS = -631.89902189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.30589309 eV
energy without entropy = 2.30099601 energy(sigma->0) = 2.30426073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9849195E+02 (-0.9815624E+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 = 1036.39953128
-Hartree energ DENC = -2834.68742686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76309549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01308046
eigenvalues EBANDS = -730.39915586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.18605749 eV
energy without entropy = -96.19913795 energy(sigma->0) = -96.19041765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4342300E+01 (-0.4330083E+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 = 1036.39953128
-Hartree energ DENC = -2834.68742686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76309549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01374756
eigenvalues EBANDS = -734.74212284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52835738 eV
energy without entropy = -100.54210494 energy(sigma->0) = -100.53293990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8762816E-01 (-0.8757484E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6912321 magnetization
Broyden mixing:
rms(total) = 0.22158E+01 rms(broyden)= 0.22149E+01
rms(prec ) = 0.27244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -2834.68742686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76309549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01364791
eigenvalues EBANDS = -734.82965136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61598554 eV
energy without entropy = -100.62963345 energy(sigma->0) = -100.62053484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8545705E+01 (-0.3077136E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1133817 magnetization
Broyden mixing:
rms(total) = 0.11576E+01 rms(broyden)= 0.11572E+01
rms(prec ) = 0.12897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -2934.84549052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50874909
PAW double counting = 3073.11001696 -3011.43563752
entropy T*S EENTRO = 0.01352298
eigenvalues EBANDS = -631.45612350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.07028004 eV
energy without entropy = -92.08380302 energy(sigma->0) = -92.07478770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8197422E+00 (-0.1720285E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0303658 magnetization
Broyden mixing:
rms(total) = 0.47449E+00 rms(broyden)= 0.47443E+00
rms(prec ) = 0.57926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1141 1.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -2958.83171060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.53002011
PAW double counting = 4635.22932770 -4573.63399904
entropy T*S EENTRO = 0.01330955
eigenvalues EBANDS = -608.59216807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25053787 eV
energy without entropy = -91.26384741 energy(sigma->0) = -91.25497438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3656734E+00 (-0.5800750E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0508584 magnetization
Broyden mixing:
rms(total) = 0.16577E+00 rms(broyden)= 0.16575E+00
rms(prec ) = 0.22459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.1644 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -2973.75712271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79156884
PAW double counting = 5328.04406526 -5266.44440698
entropy T*S EENTRO = 0.01267885
eigenvalues EBANDS = -594.56633023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88486448 eV
energy without entropy = -90.89754334 energy(sigma->0) = -90.88909077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8148090E-01 (-0.1270682E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0503987 magnetization
Broyden mixing:
rms(total) = 0.44299E-01 rms(broyden)= 0.44275E-01
rms(prec ) = 0.85845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
2.3949 1.0775 1.0775 1.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -2989.35733982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78410989
PAW double counting = 5594.33747308 -5532.79262748
entropy T*S EENTRO = 0.01251695
eigenvalues EBANDS = -579.82219867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80338358 eV
energy without entropy = -90.81590053 energy(sigma->0) = -90.80755589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8831295E-02 (-0.3126604E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0431167 magnetization
Broyden mixing:
rms(total) = 0.27404E-01 rms(broyden)= 0.27395E-01
rms(prec ) = 0.53190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
2.4742 2.4742 0.9733 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -2997.52750895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11838946
PAW double counting = 5612.88605161 -5551.35203058
entropy T*S EENTRO = 0.01262102
eigenvalues EBANDS = -571.96675732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79455228 eV
energy without entropy = -90.80717330 energy(sigma->0) = -90.79875929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4694491E-02 (-0.1246878E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0502458 magnetization
Broyden mixing:
rms(total) = 0.18292E-01 rms(broyden)= 0.18282E-01
rms(prec ) = 0.32677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
2.4552 2.4552 1.1426 1.1426 0.9696 0.9696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3000.20682424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08235089
PAW double counting = 5532.08454982 -5470.51047989
entropy T*S EENTRO = 0.01282232
eigenvalues EBANDS = -569.29634815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79924677 eV
energy without entropy = -90.81206910 energy(sigma->0) = -90.80352088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1013869E-02 (-0.2229348E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0474706 magnetization
Broyden mixing:
rms(total) = 0.11596E-01 rms(broyden)= 0.11594E-01
rms(prec ) = 0.23514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
2.7440 2.5427 0.9250 1.1228 1.1228 1.3757 1.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3001.96274693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15840111
PAW double counting = 5552.18892182 -5490.61995433
entropy T*S EENTRO = 0.01271649
eigenvalues EBANDS = -567.61228128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80026064 eV
energy without entropy = -90.81297713 energy(sigma->0) = -90.80449947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.4934683E-02 (-0.5195760E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0455120 magnetization
Broyden mixing:
rms(total) = 0.10172E-01 rms(broyden)= 0.10163E-01
rms(prec ) = 0.15716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
3.4029 2.2596 2.2596 1.1241 1.1241 0.9459 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3004.28209043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19996943
PAW double counting = 5555.74105116 -5494.16190971
entropy T*S EENTRO = 0.01250911
eigenvalues EBANDS = -565.34940736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80519533 eV
energy without entropy = -90.81770444 energy(sigma->0) = -90.80936503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1006448E-02 (-0.8159698E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0461038 magnetization
Broyden mixing:
rms(total) = 0.66028E-02 rms(broyden)= 0.66023E-02
rms(prec ) = 0.10477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
3.8064 2.5047 2.2162 0.9888 0.9888 1.1160 1.1160 0.9035 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3004.82212710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20857263
PAW double counting = 5556.02167383 -5494.44185457
entropy T*S EENTRO = 0.01260320
eigenvalues EBANDS = -564.81975225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80620177 eV
energy without entropy = -90.81880497 energy(sigma->0) = -90.81040284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2064711E-02 (-0.1270717E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0463360 magnetization
Broyden mixing:
rms(total) = 0.36599E-02 rms(broyden)= 0.36519E-02
rms(prec ) = 0.63564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
5.3797 2.7210 2.1501 1.5250 1.0950 1.0950 0.9333 0.9333 1.0245 1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.13105993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20612482
PAW double counting = 5554.62418525 -5493.04591356
entropy T*S EENTRO = 0.01270263
eigenvalues EBANDS = -564.50898816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80826648 eV
energy without entropy = -90.82096911 energy(sigma->0) = -90.81250069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1945761E-02 (-0.2991281E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0457693 magnetization
Broyden mixing:
rms(total) = 0.26073E-02 rms(broyden)= 0.26066E-02
rms(prec ) = 0.39177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7983
5.9309 2.6762 2.3781 1.7642 0.9849 0.9849 1.0850 1.0850 0.9216 0.9854
0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.39964091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20573033
PAW double counting = 5554.08462543 -5492.50782403
entropy T*S EENTRO = 0.01267391
eigenvalues EBANDS = -564.24045946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81021225 eV
energy without entropy = -90.82288615 energy(sigma->0) = -90.81443688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1038838E-02 (-0.1135810E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0460987 magnetization
Broyden mixing:
rms(total) = 0.94140E-03 rms(broyden)= 0.94067E-03
rms(prec ) = 0.18246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
7.0282 3.1858 2.5104 2.0821 1.0093 1.0093 1.2679 1.1054 1.1054 0.9163
1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.42441339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20308346
PAW double counting = 5554.44551653 -5492.86883038
entropy T*S EENTRO = 0.01266790
eigenvalues EBANDS = -564.21395769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81125108 eV
energy without entropy = -90.82391898 energy(sigma->0) = -90.81547372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.6161865E-03 (-0.7916899E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0464087 magnetization
Broyden mixing:
rms(total) = 0.11022E-02 rms(broyden)= 0.11016E-02
rms(prec ) = 0.14654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
7.0651 3.2783 2.6131 2.1615 1.0100 1.0100 1.3107 0.9368 0.9368 1.0728
1.0728 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.34719091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19760205
PAW double counting = 5553.82504714 -5492.24798019
entropy T*S EENTRO = 0.01265956
eigenvalues EBANDS = -564.28668740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81186727 eV
energy without entropy = -90.82452683 energy(sigma->0) = -90.81608712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1410015E-03 (-0.1229305E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0463078 magnetization
Broyden mixing:
rms(total) = 0.55167E-03 rms(broyden)= 0.55156E-03
rms(prec ) = 0.71837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9505
7.4336 3.8660 2.6594 2.2780 1.7066 1.0010 1.0010 1.2205 1.2205 1.0864
1.0864 0.9174 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.35979593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19839324
PAW double counting = 5554.24160978 -5492.66478106
entropy T*S EENTRO = 0.01266600
eigenvalues EBANDS = -564.27478279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81200827 eV
energy without entropy = -90.82467427 energy(sigma->0) = -90.81623027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.8347289E-04 (-0.2066201E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0461041 magnetization
Broyden mixing:
rms(total) = 0.55608E-03 rms(broyden)= 0.55563E-03
rms(prec ) = 0.71369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
7.5204 4.1957 2.6072 2.3562 1.8037 1.1130 1.1130 1.0152 1.0152 0.9321
0.9321 1.0884 1.0884 0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.35735414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19873259
PAW double counting = 5554.75886595 -5493.18202546
entropy T*S EENTRO = 0.01266385
eigenvalues EBANDS = -564.27765700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81209174 eV
energy without entropy = -90.82475559 energy(sigma->0) = -90.81631303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1450054E-04 (-0.2749801E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0461460 magnetization
Broyden mixing:
rms(total) = 0.36029E-03 rms(broyden)= 0.36023E-03
rms(prec ) = 0.46406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
7.7247 4.5657 2.6061 2.6061 1.8647 1.5505 1.3010 1.3010 0.9956 0.9956
1.1125 1.1125 0.9807 0.9807 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.34428360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19811828
PAW double counting = 5554.61525441 -5493.03827775
entropy T*S EENTRO = 0.01266140
eigenvalues EBANDS = -564.29026147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81210624 eV
energy without entropy = -90.82476765 energy(sigma->0) = -90.81632671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2787165E-04 (-0.7180092E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0461635 magnetization
Broyden mixing:
rms(total) = 0.29526E-03 rms(broyden)= 0.29503E-03
rms(prec ) = 0.37397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
7.8688 4.8234 2.8082 2.7305 1.9076 1.9076 1.1191 1.1191 1.0037 1.0037
1.1109 1.1109 0.9618 0.9618 0.8933 0.9006 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.34397914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19813825
PAW double counting = 5554.47782575 -5492.90088349
entropy T*S EENTRO = 0.01266444
eigenvalues EBANDS = -564.29058241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81213412 eV
energy without entropy = -90.82479856 energy(sigma->0) = -90.81635560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3206761E-05 (-0.1547989E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0461635 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.39953128
-Hartree energ DENC = -3005.34584300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19826215
PAW double counting = 5554.47912464 -5492.90216591
entropy T*S EENTRO = 0.01266655
eigenvalues EBANDS = -564.28886422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81213732 eV
energy without entropy = -90.82480387 energy(sigma->0) = -90.81635951
--------------------------------------------------------------------------------------------------------
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 -79.6544 2 -79.6188 3 -79.6744 4 -79.9747 5 -93.1195
6 -93.1283 7 -93.5086 8 -93.3747 9 -39.6939 10 -39.6870
11 -39.7044 12 -39.6211 13 -39.7067 14 -39.6639 15 -40.5343
16 -39.4980 17 -39.3624 18 -40.5605
E-fermi : -5.6152 XC(G=0): -2.6151 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2381 2.00000
2 -23.8063 2.00000
3 -23.6547 2.00000
4 -23.1943 2.00000
5 -14.2067 2.00000
6 -13.0501 2.00000
7 -12.9501 2.00000
8 -11.0369 2.00000
9 -10.2601 2.00000
10 -9.6774 2.00000
11 -9.5199 2.00000
12 -9.1931 2.00000
13 -9.1230 2.00000
14 -8.8897 2.00000
15 -8.7128 2.00000
16 -8.3600 2.00000
17 -8.0235 2.00000
18 -7.7648 2.00000
19 -7.5651 2.00000
20 -7.1626 2.00000
21 -6.8912 2.00000
22 -6.7656 2.00000
23 -6.1944 2.00033
24 -6.1104 2.00258
25 -5.7798 1.99139
26 -0.0503 0.00000
27 0.1622 0.00000
28 0.3951 0.00000
29 0.5917 0.00000
30 0.6372 0.00000
31 1.2236 0.00000
32 1.3957 0.00000
33 1.4524 0.00000
34 1.5074 0.00000
35 1.7333 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2386 2.00000
2 -23.8067 2.00000
3 -23.6553 2.00000
4 -23.1948 2.00000
5 -14.2069 2.00000
6 -13.0506 2.00000
7 -12.9502 2.00000
8 -11.0374 2.00000
9 -10.2582 2.00000
10 -9.6789 2.00000
11 -9.5210 2.00000
12 -9.1937 2.00000
13 -9.1241 2.00000
14 -8.8900 2.00000
15 -8.7126 2.00000
16 -8.3607 2.00000
17 -8.0239 2.00000
18 -7.7657 2.00000
19 -7.5660 2.00000
20 -7.1640 2.00000
21 -6.8922 2.00000
22 -6.7671 2.00000
23 -6.1895 2.00038
24 -6.1123 2.00247
25 -5.7860 2.00528
26 -0.0458 0.00000
27 0.2950 0.00000
28 0.4503 0.00000
29 0.5784 0.00000
30 0.6675 0.00000
31 0.9087 0.00000
32 1.3164 0.00000
33 1.4845 0.00000
34 1.5793 0.00000
35 1.7247 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.8069 2.00000
3 -23.6551 2.00000
4 -23.1948 2.00000
5 -14.2062 2.00000
6 -13.0521 2.00000
7 -12.9507 2.00000
8 -11.0354 2.00000
9 -10.2354 2.00000
10 -9.6778 2.00000
11 -9.5644 2.00000
12 -9.2456 2.00000
13 -9.1154 2.00000
14 -8.8744 2.00000
15 -8.6372 2.00000
16 -8.3609 2.00000
17 -8.0485 2.00000
18 -7.7608 2.00000
19 -7.5649 2.00000
20 -7.1630 2.00000
21 -6.9033 2.00000
22 -6.7695 2.00000
23 -6.1939 2.00033
24 -6.1146 2.00235
25 -5.7770 1.98473
26 0.0182 0.00000
27 0.2234 0.00000
28 0.4375 0.00000
29 0.5315 0.00000
30 0.8911 0.00000
31 1.1158 0.00000
32 1.2361 0.00000
33 1.3343 0.00000
34 1.5176 0.00000
35 1.5794 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2386 2.00000
2 -23.8068 2.00000
3 -23.6552 2.00000
4 -23.1947 2.00000
5 -14.2069 2.00000
6 -13.0504 2.00000
7 -12.9502 2.00000
8 -11.0374 2.00000
9 -10.2601 2.00000
10 -9.6779 2.00000
11 -9.5202 2.00000
12 -9.1936 2.00000
13 -9.1241 2.00000
14 -8.8905 2.00000
15 -8.7132 2.00000
16 -8.3592 2.00000
17 -8.0249 2.00000
18 -7.7654 2.00000
19 -7.5660 2.00000
20 -7.1639 2.00000
21 -6.8913 2.00000
22 -6.7655 2.00000
23 -6.1957 2.00032
24 -6.1108 2.00255
25 -5.7826 1.99783
26 -0.0593 0.00000
27 0.3335 0.00000
28 0.4462 0.00000
29 0.5173 0.00000
30 0.7090 0.00000
31 0.7963 0.00000
32 1.2939 0.00000
33 1.5180 0.00000
34 1.6541 0.00000
35 1.6820 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.8068 2.00000
3 -23.6551 2.00000
4 -23.1948 2.00000
5 -14.2061 2.00000
6 -13.0524 2.00000
7 -12.9507 2.00000
8 -11.0354 2.00000
9 -10.2332 2.00000
10 -9.6781 2.00000
11 -9.5660 2.00000
12 -9.2456 2.00000
13 -9.1159 2.00000
14 -8.8742 2.00000
15 -8.6367 2.00000
16 -8.3610 2.00000
17 -8.0485 2.00000
18 -7.7610 2.00000
19 -7.5648 2.00000
20 -7.1631 2.00000
21 -6.9036 2.00000
22 -6.7701 2.00000
23 -6.1883 2.00039
24 -6.1160 2.00228
25 -5.7828 1.99828
26 0.0220 0.00000
27 0.3288 0.00000
28 0.5467 0.00000
29 0.5768 0.00000
30 0.8656 0.00000
31 0.9591 0.00000
32 1.1831 0.00000
33 1.3623 0.00000
34 1.3720 0.00000
35 1.5069 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.8068 2.00000
3 -23.6552 2.00000
4 -23.1948 2.00000
5 -14.2062 2.00000
6 -13.0521 2.00000
7 -12.9506 2.00000
8 -11.0355 2.00000
9 -10.2352 2.00000
10 -9.6777 2.00000
11 -9.5645 2.00000
12 -9.2456 2.00000
13 -9.1162 2.00000
14 -8.8744 2.00000
15 -8.6372 2.00000
16 -8.3596 2.00000
17 -8.0494 2.00000
18 -7.7609 2.00000
19 -7.5650 2.00000
20 -7.1632 2.00000
21 -6.9026 2.00000
22 -6.7684 2.00000
23 -6.1943 2.00033
24 -6.1144 2.00235
25 -5.7790 1.98954
26 -0.0222 0.00000
27 0.3457 0.00000
28 0.5265 0.00000
29 0.5848 0.00000
30 0.8673 0.00000
31 0.9861 0.00000
32 1.1554 0.00000
33 1.3426 0.00000
34 1.4011 0.00000
35 1.5010 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.8067 2.00000
3 -23.6552 2.00000
4 -23.1948 2.00000
5 -14.2070 2.00000
6 -13.0506 2.00000
7 -12.9502 2.00000
8 -11.0374 2.00000
9 -10.2579 2.00000
10 -9.6787 2.00000
11 -9.5211 2.00000
12 -9.1938 2.00000
13 -9.1247 2.00000
14 -8.8901 2.00000
15 -8.7127 2.00000
16 -8.3593 2.00000
17 -8.0246 2.00000
18 -7.7657 2.00000
19 -7.5661 2.00000
20 -7.1642 2.00000
21 -6.8915 2.00000
22 -6.7660 2.00000
23 -6.1903 2.00037
24 -6.1118 2.00250
25 -5.7882 2.00967
26 -0.0753 0.00000
27 0.3362 0.00000
28 0.5541 0.00000
29 0.5742 0.00000
30 0.7640 0.00000
31 0.9674 0.00000
32 1.1666 0.00000
33 1.3720 0.00000
34 1.5213 0.00000
35 1.6543 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2380 2.00000
2 -23.8064 2.00000
3 -23.6548 2.00000
4 -23.1944 2.00000
5 -14.2061 2.00000
6 -13.0521 2.00000
7 -12.9504 2.00000
8 -11.0350 2.00000
9 -10.2327 2.00000
10 -9.6777 2.00000
11 -9.5656 2.00000
12 -9.2452 2.00000
13 -9.1164 2.00000
14 -8.8737 2.00000
15 -8.6365 2.00000
16 -8.3593 2.00000
17 -8.0490 2.00000
18 -7.7604 2.00000
19 -7.5645 2.00000
20 -7.1629 2.00000
21 -6.9024 2.00000
22 -6.7685 2.00000
23 -6.1886 2.00039
24 -6.1150 2.00233
25 -5.7840 2.00104
26 -0.0265 0.00000
27 0.4145 0.00000
28 0.5543 0.00000
29 0.6162 0.00000
30 0.9465 0.00000
31 1.1065 0.00000
32 1.1656 0.00000
33 1.2750 0.00000
34 1.3803 0.00000
35 1.5603 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
13.675 -16.755 -0.039 -0.022 0.003 0.050 0.027 -0.004
-16.755 20.559 0.050 0.027 -0.004 -0.063 -0.035 0.005
-0.039 0.050 -10.239 0.013 -0.037 12.646 -0.017 0.049
-0.022 0.027 0.013 -10.247 0.065 -0.017 12.657 -0.087
0.003 -0.004 -0.037 0.065 -10.337 0.049 -0.087 12.778
0.050 -0.063 12.646 -0.017 0.049 -15.538 0.023 -0.066
0.027 -0.035 -0.017 12.657 -0.087 0.023 -15.553 0.117
-0.004 0.005 0.049 -0.087 12.778 -0.066 0.117 -15.715
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.138 0.075 -0.016 0.056 0.030 -0.006
0.576 0.140 0.128 0.069 -0.010 0.026 0.014 -0.002
0.138 0.128 2.263 -0.028 0.071 0.277 -0.018 0.050
0.075 0.069 -0.028 2.303 -0.128 -0.018 0.293 -0.089
-0.016 -0.010 0.071 -0.128 2.462 0.050 -0.089 0.412
0.056 0.026 0.277 -0.018 0.050 0.038 -0.005 0.014
0.030 0.014 -0.018 0.293 -0.089 -0.005 0.043 -0.025
-0.006 -0.002 0.050 -0.089 0.412 0.014 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 49.32839 1205.20260 -218.13355 -89.01562 -56.12223 -735.22769
Hartree 760.47971 1669.12352 575.74837 -59.76976 -41.24018 -472.67155
E(xc) -203.84201 -203.23260 -203.85062 -0.10284 -0.10100 -0.62644
Local -1389.45109 -3436.00423 -940.48856 145.98209 94.92365 1183.86124
n-local 14.19888 12.59804 14.49515 0.42421 0.67925 -0.99510
augment 7.64766 7.14697 7.71386 0.11567 -0.02225 0.94514
Kinetic 748.38591 733.41893 749.15923 1.75113 2.36366 27.15050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7194939 -4.2137145 -7.8230592 -0.6151323 0.4809010 2.4361121
in kB -9.1636435 -6.7511178 -12.5339281 -0.9855510 0.7704886 3.9030836
external PRESSURE = -9.4828965 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.185E+03 0.603E+02 0.354E+02 -.201E+03 -.691E+02 -.115E+01 0.161E+02 0.868E+01 -.101E-03 -.317E-03 -.151E-03
-.111E+03 -.440E+02 0.166E+03 0.114E+03 0.473E+02 -.186E+03 -.365E+01 -.289E+01 0.203E+02 0.341E-03 -.138E-03 -.360E-03
0.645E+02 0.541E+02 -.183E+03 -.588E+02 -.595E+02 0.201E+03 -.565E+01 0.535E+01 -.186E+02 -.426E-03 -.220E-04 -.601E-03
0.934E+02 -.153E+03 0.854E+01 -.106E+03 0.166E+03 -.125E+02 0.118E+02 -.135E+02 0.434E+01 -.369E-03 0.634E-03 0.264E-03
0.116E+03 0.139E+03 -.217E+02 -.118E+03 -.142E+03 0.219E+02 0.202E+01 0.247E+01 0.955E-01 0.535E-03 -.904E-03 -.963E-03
-.169E+03 0.759E+02 0.375E+02 0.172E+03 -.768E+02 -.371E+02 -.330E+01 0.864E+00 -.285E+00 -.513E-03 -.307E-03 0.431E-04
0.106E+03 -.941E+02 -.121E+03 -.109E+03 0.921E+02 0.126E+03 0.229E+01 0.182E+01 -.470E+01 -.341E-03 0.103E-02 0.147E-03
-.606E+02 -.138E+03 0.657E+02 0.671E+02 0.142E+03 -.652E+02 -.516E+01 -.350E+01 -.112E+01 0.166E-03 0.713E-04 -.126E-03
0.831E+01 0.406E+02 -.322E+02 -.824E+01 -.431E+02 0.343E+02 -.991E-01 0.246E+01 -.210E+01 -.588E-05 -.987E-04 -.391E-04
0.456E+02 0.163E+02 0.254E+02 -.481E+02 -.164E+02 -.273E+02 0.248E+01 0.104E+00 0.194E+01 0.878E-05 -.454E-04 -.213E-04
-.303E+02 0.264E+02 0.376E+02 0.315E+02 -.279E+02 -.401E+02 -.124E+01 0.160E+01 0.249E+01 0.101E-04 -.468E-04 -.345E-04
-.451E+02 0.626E+01 -.287E+02 0.471E+02 -.606E+01 0.310E+02 -.203E+01 -.214E+00 -.237E+01 0.175E-04 -.591E-05 0.115E-04
0.493E+02 -.106E+02 -.123E+02 -.514E+02 0.110E+02 0.120E+02 0.292E+01 -.216E-01 -.148E+00 -.477E-04 0.555E-04 0.496E-04
-.428E+01 -.208E+02 -.479E+02 0.521E+01 0.218E+02 0.498E+02 -.980E+00 -.806E+00 -.269E+01 -.215E-04 0.107E-03 0.466E-04
0.659E+01 -.157E+02 0.309E+02 -.555E+01 0.169E+02 -.366E+02 -.961E+00 -.101E+01 0.511E+01 0.396E-04 0.264E-04 0.152E-04
-.757E+01 -.300E+02 0.411E+02 0.702E+01 0.309E+02 -.426E+02 -.375E+00 -.134E+01 0.242E+01 0.362E-04 0.634E-04 -.388E-04
-.396E+02 -.321E+02 -.188E+02 0.417E+02 0.334E+02 0.206E+02 -.215E+01 -.144E+01 -.171E+01 0.370E-05 0.412E-04 -.442E-05
0.159E+02 -.128E+02 -.140E+02 -.171E+02 0.117E+02 0.197E+02 0.101E+01 0.104E+01 -.512E+01 0.363E-04 0.247E-04 0.142E-04
-----------------------------------------------------------------------------------------------
0.421E+01 -.702E+01 -.653E+01 -.533E-13 -.675E-13 0.888E-13 -.421E+01 0.702E+01 0.653E+01 -.631E-03 0.170E-03 -.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70474 2.19861 4.91165 0.272127 -0.032401 -0.140827
5.59920 4.55210 3.94092 -0.518605 0.363834 0.475400
3.28594 3.58124 6.74660 0.063219 0.002744 -0.313336
3.64352 5.96923 5.42696 -0.523567 -0.749537 0.371600
3.34601 2.21118 5.81938 -0.054815 0.258171 0.227516
6.03817 3.03646 4.42052 -0.235547 0.018732 0.104444
2.92552 5.19016 6.75292 -0.025503 -0.113207 0.129404
4.99286 6.02783 4.46404 1.402977 0.142571 -0.632824
3.38546 1.07961 6.77274 -0.024679 -0.119531 -0.009839
2.16807 2.16561 4.90655 0.007100 -0.022668 0.028284
6.61684 2.30301 3.26307 -0.028305 0.099897 0.017908
7.00687 3.13898 5.55418 -0.035957 -0.012619 -0.048149
1.39018 5.25012 6.78291 0.773577 0.350911 -0.400960
3.44856 5.65435 8.11227 -0.055738 0.156033 -0.791286
3.28793 8.50036 4.15309 0.084965 0.247382 -0.606811
5.08474 6.80168 3.11301 -0.925256 -0.414309 0.934646
6.02469 6.70451 5.30935 -0.035161 -0.148860 0.106044
3.15157 8.36013 4.86043 -0.140831 -0.027143 0.548787
-----------------------------------------------------------------------------------
total drift: -0.000025 -0.005826 0.005368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.8121373233 eV
energy without entropy= -90.8248038733 energy(sigma->0) = -90.81635951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.239 2.952 0.005 4.196
3 1.238 2.965 0.005 4.208
4 1.235 2.944 0.004 4.184
5 0.673 0.957 0.305 1.935
6 0.672 0.950 0.300 1.921
7 0.665 0.906 0.273 1.844
8 0.662 0.912 0.279 1.853
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.146 0.001 0.000 0.146
14 0.147 0.001 0.000 0.147
15 0.161 0.001 0.000 0.162
16 0.143 0.001 0.000 0.143
17 0.152 0.001 0.000 0.153
18 0.160 0.001 0.000 0.162
--------------------------------------------------
tot 9.13 15.57 1.18 25.88
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.879
User time (sec): 160.087
System time (sec): 0.792
Elapsed time (sec): 161.082
Maximum memory used (kb): 897880.
Average memory used (kb): N/A
Minor page faults: 119494
Major page faults: 0
Voluntary context switches: 4056