./iterations/neb0_image07_iter89_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 00:37:41
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 0.471 0.221 0.490- 5 1.65 6 1.65
2 0.555 0.464 0.403- 6 1.63 8 1.64
3 0.327 0.353 0.680- 7 1.65 5 1.65
4 0.370 0.587 0.547- 7 1.65 8 1.66
5 0.331 0.224 0.577- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.299 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.48 17 1.50 2 1.64 4 1.66
9 0.327 0.101 0.661- 5 1.49
10 0.216 0.231 0.482- 5 1.50
11 0.660 0.256 0.322- 6 1.48
12 0.694 0.321 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.569 0.805- 7 1.49
15 0.352 0.820 0.426- 18 0.75
16 0.483 0.683 0.325- 8 1.48
17 0.606 0.683 0.536- 8 1.50
18 0.309 0.779 0.472- 15 0.75
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)
0.470549990 0.221033730 0.489532900
0.555411260 0.464143870 0.402896300
0.327237420 0.353418160 0.679746110
0.369529610 0.586503370 0.547407200
0.331375280 0.223557640 0.577434550
0.599961680 0.312686640 0.444864740
0.298605140 0.515736500 0.677938430
0.503857810 0.611078550 0.453310790
0.326748470 0.100519810 0.661426690
0.216045770 0.231252400 0.482253100
0.660122130 0.256161440 0.321963510
0.693537160 0.321400450 0.560370190
0.152200660 0.540908140 0.668338880
0.354950520 0.569310360 0.804593900
0.351929050 0.820418020 0.426223190
0.482874340 0.682849940 0.325085550
0.605829630 0.682862470 0.536153130
0.309320230 0.778676480 0.471518800
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)
0.47054999 0.22103373 0.48953290
0.55541126 0.46414387 0.40289630
0.32723742 0.35341816 0.67974611
0.36952961 0.58650337 0.54740720
0.33137528 0.22355764 0.57743455
0.59996168 0.31268664 0.44486474
0.29860514 0.51573650 0.67793843
0.50385781 0.61107855 0.45331079
0.32674847 0.10051981 0.66142669
0.21604577 0.23125240 0.48225310
0.66012213 0.25616144 0.32196351
0.69353716 0.32140045 0.56037019
0.15220066 0.54090814 0.66833888
0.35495052 0.56931036 0.80459390
0.35192905 0.82041802 0.42622319
0.48287434 0.68284994 0.32508555
0.60582963 0.68286247 0.53615313
0.30932023 0.77867648 0.47151880
position of ions in cartesian coordinates (Angst):
4.70549990 2.21033730 4.89532900
5.55411260 4.64143870 4.02896300
3.27237420 3.53418160 6.79746110
3.69529610 5.86503370 5.47407200
3.31375280 2.23557640 5.77434550
5.99961680 3.12686640 4.44864740
2.98605140 5.15736500 6.77938430
5.03857810 6.11078550 4.53310790
3.26748470 1.00519810 6.61426690
2.16045770 2.31252400 4.82253100
6.60122130 2.56161440 3.21963510
6.93537160 3.21400450 5.60370190
1.52200660 5.40908140 6.68338880
3.54950520 5.69310360 8.04593900
3.51929050 8.20418020 4.26223190
4.82874340 6.82849940 3.25085550
6.05829630 6.82862470 5.36153130
3.09320230 7.78676480 4.71518800
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
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) : 0.3766091E+03 (-0.1427555E+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 = 1107.50083054
-Hartree energ DENC = -2898.63592535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30817839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00265074
eigenvalues EBANDS = -265.28613429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.60911654 eV
energy without entropy = 376.61176728 energy(sigma->0) = 376.61000012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3731712E+03 (-0.3611430E+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 = 1107.50083054
-Hartree energ DENC = -2898.63592535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30817839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00644033
eigenvalues EBANDS = -638.46643916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43790274 eV
energy without entropy = 3.43146241 energy(sigma->0) = 3.43575596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9977117E+02 (-0.9944159E+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 = 1107.50083054
-Hartree energ DENC = -2898.63592535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30817839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524276
eigenvalues EBANDS = -738.24641124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.33326691 eV
energy without entropy = -96.34850967 energy(sigma->0) = -96.33834783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4537998E+01 (-0.4527249E+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 = 1107.50083054
-Hartree energ DENC = -2898.63592535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30817839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02057131
eigenvalues EBANDS = -742.78973761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.87126473 eV
energy without entropy = -100.89183604 energy(sigma->0) = -100.87812183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9113874E-01 (-0.9110020E-01)
number of electron 50.0000080 magnetization
augmentation part 2.6961644 magnetization
Broyden mixing:
rms(total) = 0.22625E+01 rms(broyden)= 0.22616E+01
rms(prec ) = 0.27649E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -2898.63592535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30817839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02018233
eigenvalues EBANDS = -742.88048738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96240347 eV
energy without entropy = -100.98258580 energy(sigma->0) = -100.96913091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8598334E+01 (-0.3070067E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1284511 magnetization
Broyden mixing:
rms(total) = 0.11853E+01 rms(broyden)= 0.11849E+01
rms(prec ) = 0.13177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3000.36446030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07482001
PAW double counting = 3146.80547626 -3085.18553647
entropy T*S EENTRO = 0.01968835
eigenvalues EBANDS = -637.85003934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36406977 eV
energy without entropy = -92.38375811 energy(sigma->0) = -92.37063255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8621634E+00 (-0.1665620E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0417864 magnetization
Broyden mixing:
rms(total) = 0.48105E+00 rms(broyden)= 0.48099E+00
rms(prec ) = 0.58598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1133 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3026.88426436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22300066
PAW double counting = 4848.37107330 -4786.87222178
entropy T*S EENTRO = 0.01700327
eigenvalues EBANDS = -612.49247921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50190637 eV
energy without entropy = -91.51890964 energy(sigma->0) = -91.50757412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3813869E+00 (-0.5664210E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0615350 magnetization
Broyden mixing:
rms(total) = 0.16256E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1829 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3042.71681137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51535868
PAW double counting = 5609.65740338 -5548.16689521
entropy T*S EENTRO = 0.01523228
eigenvalues EBANDS = -597.56078895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12051946 eV
energy without entropy = -91.13575174 energy(sigma->0) = -91.12559688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8408686E-01 (-0.1317757E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0630416 magnetization
Broyden mixing:
rms(total) = 0.42736E-01 rms(broyden)= 0.42715E-01
rms(prec ) = 0.86611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
2.4638 1.0929 1.0929 1.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3058.68057872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51173980
PAW double counting = 5905.21157865 -5843.77554232
entropy T*S EENTRO = 0.01513143
eigenvalues EBANDS = -582.45474317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03643260 eV
energy without entropy = -91.05156402 energy(sigma->0) = -91.04147641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9537191E-02 (-0.4665655E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0526865 magnetization
Broyden mixing:
rms(total) = 0.30540E-01 rms(broyden)= 0.30528E-01
rms(prec ) = 0.53366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
2.4608 2.4608 0.9343 1.1393 1.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3068.95622941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91619044
PAW double counting = 5920.10078764 -5858.67862786
entropy T*S EENTRO = 0.01534642
eigenvalues EBANDS = -572.56034437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02689541 eV
energy without entropy = -91.04224182 energy(sigma->0) = -91.03201088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4554521E-02 (-0.1164616E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0592796 magnetization
Broyden mixing:
rms(total) = 0.13671E-01 rms(broyden)= 0.13663E-01
rms(prec ) = 0.29594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.7996 2.1264 1.7831 0.9345 1.1426 1.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3070.12210291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82018234
PAW double counting = 5834.61864314 -5773.15095783
entropy T*S EENTRO = 0.01522477
eigenvalues EBANDS = -571.34842118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03144993 eV
energy without entropy = -91.04667470 energy(sigma->0) = -91.03652485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3287552E-02 (-0.3688980E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0615175 magnetization
Broyden mixing:
rms(total) = 0.14548E-01 rms(broyden)= 0.14546E-01
rms(prec ) = 0.22449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7420
3.4252 2.6502 1.8242 1.0159 1.0159 1.1313 1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3072.92044161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90136473
PAW double counting = 5847.42949588 -5785.95374985
entropy T*S EENTRO = 0.01520035
eigenvalues EBANDS = -568.64258872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03473748 eV
energy without entropy = -91.04993783 energy(sigma->0) = -91.03980426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3604140E-02 (-0.2461312E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0573654 magnetization
Broyden mixing:
rms(total) = 0.53508E-02 rms(broyden)= 0.53442E-02
rms(prec ) = 0.98772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7972
4.2449 2.5489 2.2115 1.1301 1.1301 1.0029 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3074.57835545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92588541
PAW double counting = 5852.39935819 -5790.92854308
entropy T*S EENTRO = 0.01525838
eigenvalues EBANDS = -567.00792682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03834162 eV
energy without entropy = -91.05360000 energy(sigma->0) = -91.04342775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2601901E-02 (-0.6505292E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0565307 magnetization
Broyden mixing:
rms(total) = 0.57261E-02 rms(broyden)= 0.57251E-02
rms(prec ) = 0.80897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8771
5.2207 2.6196 2.4115 1.5067 1.0875 1.0875 0.9147 1.0227 1.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.41250623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94920990
PAW double counting = 5863.67103489 -5802.20193350
entropy T*S EENTRO = 0.01525051
eigenvalues EBANDS = -566.19798083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04094352 eV
energy without entropy = -91.05619403 energy(sigma->0) = -91.04602702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2538841E-02 (-0.2827351E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0568990 magnetization
Broyden mixing:
rms(total) = 0.34545E-02 rms(broyden)= 0.34542E-02
rms(prec ) = 0.48037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
6.3408 2.8035 2.4379 2.0563 1.1082 1.1082 0.9489 0.9489 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.59753615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94604061
PAW double counting = 5860.87948991 -5799.41137235
entropy T*S EENTRO = 0.01524481
eigenvalues EBANDS = -566.01133093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04348236 eV
energy without entropy = -91.05872717 energy(sigma->0) = -91.04856397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1106767E-02 (-0.3801891E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0586127 magnetization
Broyden mixing:
rms(total) = 0.27068E-02 rms(broyden)= 0.27046E-02
rms(prec ) = 0.35527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0381
6.7353 3.2685 2.5860 2.0205 1.4210 1.1310 1.1310 1.1434 1.1434 0.9196
0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.38764682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92812626
PAW double counting = 5852.99359752 -5791.52222040
entropy T*S EENTRO = 0.01522748
eigenvalues EBANDS = -566.20765491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04458913 eV
energy without entropy = -91.05981661 energy(sigma->0) = -91.04966496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5538936E-03 (-0.1205383E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0579930 magnetization
Broyden mixing:
rms(total) = 0.10253E-02 rms(broyden)= 0.10241E-02
rms(prec ) = 0.13399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.1625 3.5921 2.6243 2.1335 1.8123 1.1103 1.1103 1.1099 1.1099 0.9206
0.9206 0.7393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.44737863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93152007
PAW double counting = 5856.27683996 -5794.80659775
entropy T*S EENTRO = 0.01522577
eigenvalues EBANDS = -566.15073418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04514302 eV
energy without entropy = -91.06036879 energy(sigma->0) = -91.05021828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1426678E-03 (-0.2413138E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0578801 magnetization
Broyden mixing:
rms(total) = 0.79605E-03 rms(broyden)= 0.79590E-03
rms(prec ) = 0.10400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0522
7.4277 4.0084 2.5618 2.3372 1.9505 1.1054 1.1054 1.1508 1.1508 1.0154
1.0154 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.42596902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93077212
PAW double counting = 5856.66301176 -5795.19263589
entropy T*S EENTRO = 0.01522887
eigenvalues EBANDS = -566.17167527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04528569 eV
energy without entropy = -91.06051456 energy(sigma->0) = -91.05036198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8979421E-04 (-0.1925648E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0577785 magnetization
Broyden mixing:
rms(total) = 0.32166E-03 rms(broyden)= 0.32085E-03
rms(prec ) = 0.45100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0150
7.5673 4.2251 2.5787 2.5787 1.8065 1.1381 1.1381 1.3798 1.1649 1.1649
0.9251 0.9251 0.9117 0.7057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.40952934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93027588
PAW double counting = 5856.68134553 -5795.21112442
entropy T*S EENTRO = 0.01523600
eigenvalues EBANDS = -566.18756087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04537548 eV
energy without entropy = -91.06061149 energy(sigma->0) = -91.05045415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3040602E-04 (-0.6755431E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0578651 magnetization
Broyden mixing:
rms(total) = 0.44920E-03 rms(broyden)= 0.44910E-03
rms(prec ) = 0.56834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
7.7507 4.5670 2.6373 2.6373 1.7268 1.7268 0.9923 0.9923 1.1141 1.1141
1.0114 1.0114 0.9380 0.9380 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.38997727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92910988
PAW double counting = 5856.41632706 -5794.94590433
entropy T*S EENTRO = 0.01523323
eigenvalues EBANDS = -566.20617620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04540589 eV
energy without entropy = -91.06063912 energy(sigma->0) = -91.05048363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1202022E-04 (-0.1519443E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0579028 magnetization
Broyden mixing:
rms(total) = 0.31364E-03 rms(broyden)= 0.31360E-03
rms(prec ) = 0.39525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0295
7.8932 4.8374 2.8477 2.6582 1.9491 1.9491 1.1202 1.1202 1.1231 1.1231
1.1158 1.1158 0.9242 0.9242 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.38889748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92906116
PAW double counting = 5856.55692071 -5795.08646852
entropy T*S EENTRO = 0.01523026
eigenvalues EBANDS = -566.20724577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04541791 eV
energy without entropy = -91.06064817 energy(sigma->0) = -91.05049466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1049386E-04 (-0.3475731E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0578704 magnetization
Broyden mixing:
rms(total) = 0.15649E-03 rms(broyden)= 0.15616E-03
rms(prec ) = 0.18697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
7.9503 4.9652 2.9526 2.4979 2.2390 2.0088 1.1269 1.1269 1.1617 1.1617
1.1454 1.1454 0.9465 0.9465 0.9540 0.9540 0.7266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.40177724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92980377
PAW double counting = 5857.02301556 -5795.55271184
entropy T*S EENTRO = 0.01522862
eigenvalues EBANDS = -566.19496901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04542840 eV
energy without entropy = -91.06065703 energy(sigma->0) = -91.05050461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1406255E-05 (-0.8624578E-07)
number of electron 50.0000067 magnetization
augmentation part 2.0578704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.50083054
-Hartree energ DENC = -3075.40242601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92986005
PAW double counting = 5856.91922281 -5795.44893811
entropy T*S EENTRO = 0.01522942
eigenvalues EBANDS = -566.19435970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04542981 eV
energy without entropy = -91.06065923 energy(sigma->0) = -91.05050628
--------------------------------------------------------------------------------------------------------
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 -79.6819 2 -79.6475 3 -79.7065 4 -79.7480 5 -93.1639
6 -93.0806 7 -93.1809 8 -93.1954 9 -39.6760 10 -39.6386
11 -39.6816 12 -39.6481 13 -39.7030 14 -39.7038 15 -40.4098
16 -39.6997 17 -39.6877 18 -40.4981
E-fermi : -5.7313 XC(G=0): -2.5806 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.7878 2.00000
3 -23.7675 2.00000
4 -23.2228 2.00000
5 -14.2723 2.00000
6 -13.0664 2.00000
7 -12.9940 2.00000
8 -11.0398 2.00000
9 -10.4530 2.00000
10 -9.9067 2.00000
11 -9.5674 2.00000
12 -9.2638 2.00000
13 -9.1344 2.00000
14 -8.9291 2.00000
15 -8.5550 2.00000
16 -8.4757 2.00000
17 -8.0213 2.00000
18 -7.6333 2.00000
19 -7.5907 2.00000
20 -7.1389 2.00000
21 -6.9463 2.00000
22 -6.7253 2.00000
23 -6.2031 2.00425
24 -6.1802 2.00672
25 -5.8944 1.98769
26 0.1567 0.00000
27 0.3311 0.00000
28 0.4453 0.00000
29 0.6074 0.00000
30 0.8058 0.00000
31 1.3143 0.00000
32 1.4380 0.00000
33 1.4830 0.00000
34 1.5716 0.00000
35 1.7163 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.7884 2.00000
3 -23.7679 2.00000
4 -23.2234 2.00000
5 -14.2725 2.00000
6 -13.0668 2.00000
7 -12.9943 2.00000
8 -11.0404 2.00000
9 -10.4522 2.00000
10 -9.9069 2.00000
11 -9.5686 2.00000
12 -9.2643 2.00000
13 -9.1356 2.00000
14 -8.9292 2.00000
15 -8.5551 2.00000
16 -8.4767 2.00000
17 -8.0217 2.00000
18 -7.6342 2.00000
19 -7.5917 2.00000
20 -7.1399 2.00000
21 -6.9472 2.00000
22 -6.7266 2.00000
23 -6.2030 2.00426
24 -6.1777 2.00705
25 -5.9006 2.00206
26 0.2622 0.00000
27 0.3814 0.00000
28 0.4732 0.00000
29 0.6525 0.00000
30 0.7876 0.00000
31 0.9591 0.00000
32 1.3703 0.00000
33 1.5322 0.00000
34 1.5817 0.00000
35 1.7269 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.7883 2.00000
3 -23.7680 2.00000
4 -23.2233 2.00000
5 -14.2716 2.00000
6 -13.0693 2.00000
7 -12.9944 2.00000
8 -11.0377 2.00000
9 -10.4321 2.00000
10 -9.9258 2.00000
11 -9.5820 2.00000
12 -9.2878 2.00000
13 -9.1338 2.00000
14 -8.9255 2.00000
15 -8.5106 2.00000
16 -8.4683 2.00000
17 -8.0452 2.00000
18 -7.6216 2.00000
19 -7.5912 2.00000
20 -7.1436 2.00000
21 -6.9411 2.00000
22 -6.7414 2.00000
23 -6.2151 2.00330
24 -6.1788 2.00690
25 -5.8890 1.97394
26 0.2267 0.00000
27 0.4258 0.00000
28 0.4878 0.00000
29 0.6193 0.00000
30 0.8893 0.00000
31 1.1762 0.00000
32 1.2643 0.00000
33 1.5021 0.00000
34 1.5629 0.00000
35 1.7000 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.7884 2.00000
3 -23.7680 2.00000
4 -23.2233 2.00000
5 -14.2725 2.00000
6 -13.0667 2.00000
7 -12.9943 2.00000
8 -11.0404 2.00000
9 -10.4530 2.00000
10 -9.9072 2.00000
11 -9.5678 2.00000
12 -9.2642 2.00000
13 -9.1354 2.00000
14 -8.9296 2.00000
15 -8.5556 2.00000
16 -8.4751 2.00000
17 -8.0225 2.00000
18 -7.6340 2.00000
19 -7.5917 2.00000
20 -7.1402 2.00000
21 -6.9452 2.00000
22 -6.7264 2.00000
23 -6.2040 2.00417
24 -6.1819 2.00650
25 -5.8963 1.99223
26 0.2420 0.00000
27 0.4024 0.00000
28 0.5340 0.00000
29 0.5885 0.00000
30 0.7704 0.00000
31 0.8757 0.00000
32 1.3406 0.00000
33 1.5336 0.00000
34 1.6594 0.00000
35 1.7830 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.7884 2.00000
3 -23.7679 2.00000
4 -23.2233 2.00000
5 -14.2716 2.00000
6 -13.0695 2.00000
7 -12.9943 2.00000
8 -11.0376 2.00000
9 -10.4309 2.00000
10 -9.9255 2.00000
11 -9.5828 2.00000
12 -9.2878 2.00000
13 -9.1344 2.00000
14 -8.9253 2.00000
15 -8.5098 2.00000
16 -8.4692 2.00000
17 -8.0451 2.00000
18 -7.6217 2.00000
19 -7.5914 2.00000
20 -7.1436 2.00000
21 -6.9415 2.00000
22 -6.7416 2.00000
23 -6.2145 2.00335
24 -6.1752 2.00739
25 -5.8946 1.98828
26 0.3017 0.00000
27 0.5194 0.00000
28 0.5669 0.00000
29 0.6569 0.00000
30 0.8945 0.00000
31 0.9469 0.00000
32 1.2742 0.00000
33 1.4281 0.00000
34 1.4490 0.00000
35 1.6025 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3131 2.00000
2 -23.7885 2.00000
3 -23.7680 2.00000
4 -23.2233 2.00000
5 -14.2716 2.00000
6 -13.0694 2.00000
7 -12.9942 2.00000
8 -11.0378 2.00000
9 -10.4317 2.00000
10 -9.9259 2.00000
11 -9.5819 2.00000
12 -9.2878 2.00000
13 -9.1343 2.00000
14 -8.9257 2.00000
15 -8.5105 2.00000
16 -8.4674 2.00000
17 -8.0458 2.00000
18 -7.6216 2.00000
19 -7.5912 2.00000
20 -7.1437 2.00000
21 -6.9395 2.00000
22 -6.7414 2.00000
23 -6.2153 2.00329
24 -6.1796 2.00680
25 -5.8900 1.97669
26 0.3127 0.00000
27 0.4189 0.00000
28 0.5552 0.00000
29 0.6625 0.00000
30 0.9367 0.00000
31 0.9755 0.00000
32 1.2255 0.00000
33 1.3743 0.00000
34 1.5729 0.00000
35 1.6652 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.7882 2.00000
3 -23.7680 2.00000
4 -23.2234 2.00000
5 -14.2725 2.00000
6 -13.0668 2.00000
7 -12.9943 2.00000
8 -11.0404 2.00000
9 -10.4519 2.00000
10 -9.9069 2.00000
11 -9.5685 2.00000
12 -9.2643 2.00000
13 -9.1362 2.00000
14 -8.9293 2.00000
15 -8.5551 2.00000
16 -8.4754 2.00000
17 -8.0223 2.00000
18 -7.6341 2.00000
19 -7.5920 2.00000
20 -7.1403 2.00000
21 -6.9456 2.00000
22 -6.7265 2.00000
23 -6.2028 2.00428
24 -6.1786 2.00692
25 -5.9017 2.00422
26 0.2464 0.00000
27 0.4199 0.00000
28 0.5654 0.00000
29 0.6923 0.00000
30 0.8521 0.00000
31 1.0153 0.00000
32 1.2295 0.00000
33 1.3658 0.00000
34 1.5350 0.00000
35 1.6157 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3127 2.00000
2 -23.7880 2.00000
3 -23.7676 2.00000
4 -23.2229 2.00000
5 -14.2714 2.00000
6 -13.0693 2.00000
7 -12.9941 2.00000
8 -11.0372 2.00000
9 -10.4304 2.00000
10 -9.9252 2.00000
11 -9.5824 2.00000
12 -9.2874 2.00000
13 -9.1348 2.00000
14 -8.9250 2.00000
15 -8.5094 2.00000
16 -8.4678 2.00000
17 -8.0452 2.00000
18 -7.6210 2.00000
19 -7.5909 2.00000
20 -7.1432 2.00000
21 -6.9396 2.00000
22 -6.7409 2.00000
23 -6.2141 2.00337
24 -6.1757 2.00732
25 -5.8949 1.98904
26 0.3242 0.00000
27 0.5054 0.00000
28 0.5710 0.00000
29 0.6894 0.00000
30 0.9932 0.00000
31 1.1489 0.00000
32 1.2247 0.00000
33 1.2968 0.00000
34 1.5121 0.00000
35 1.5600 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
13.678 -16.760 -0.044 -0.021 0.005 0.055 0.026 -0.006
-16.760 20.565 0.056 0.026 -0.006 -0.071 -0.033 0.008
-0.044 0.056 -10.251 0.012 -0.038 12.663 -0.016 0.051
-0.021 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.005 -0.006 -0.038 0.062 -10.342 0.051 -0.083 12.785
0.055 -0.071 12.663 -0.016 0.051 -15.562 0.021 -0.068
0.026 -0.033 -0.016 12.663 -0.083 0.021 -15.562 0.111
-0.006 0.008 0.051 -0.083 12.785 -0.068 0.111 -15.726
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.154 0.071 -0.017 0.062 0.029 -0.007
0.570 0.139 0.144 0.067 -0.016 0.029 0.013 -0.003
0.154 0.144 2.267 -0.029 0.076 0.282 -0.017 0.053
0.071 0.067 -0.029 2.287 -0.116 -0.017 0.286 -0.084
-0.017 -0.016 0.076 -0.116 2.451 0.053 -0.084 0.408
0.062 0.029 0.282 -0.017 0.053 0.039 -0.005 0.015
0.029 0.013 -0.017 0.286 -0.084 -0.005 0.042 -0.023
-0.007 -0.003 0.053 -0.084 0.408 0.015 -0.023 0.076
------------------------ 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 63.12365 1248.84472 -204.46968 -57.97601 -66.21575 -730.03450
Hartree 780.30534 1693.44270 601.65206 -50.67772 -45.26695 -474.75833
E(xc) -204.60056 -203.98855 -204.87015 -0.04543 -0.11893 -0.66027
Local -1422.19890 -3501.18363 -985.42587 110.40773 108.15178 1180.27003
n-local 13.82815 14.33670 16.18994 0.35994 0.15570 0.46130
augment 7.70965 6.92723 7.76557 -0.09898 0.07071 0.77847
Kinetic 751.45525 733.31044 757.47559 -3.69424 3.27428 24.43266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8443557 -0.7773337 -4.1494868 -1.7247104 0.0508513 0.4893591
in kB -4.5571623 -1.2454265 -6.6482137 -2.7632919 0.0814727 0.7840401
external PRESSURE = -4.1502675 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
-----------------------------------------------------------------------------------------------
-.375E+02 0.194E+03 0.651E+02 0.394E+02 -.212E+03 -.735E+02 -.192E+01 0.181E+02 0.841E+01 -.532E-04 -.243E-03 -.553E-04
-.117E+03 -.407E+02 0.168E+03 0.119E+03 0.418E+02 -.187E+03 -.107E+01 -.108E+01 0.194E+02 -.586E-04 0.114E-03 0.544E-04
0.700E+02 0.675E+02 -.195E+03 -.652E+02 -.741E+02 0.215E+03 -.478E+01 0.654E+01 -.203E+02 -.213E-03 0.195E-03 -.484E-03
0.911E+02 -.146E+03 0.320E+01 -.103E+03 0.154E+03 -.104E+02 0.117E+02 -.859E+01 0.709E+01 -.538E-05 0.254E-03 0.854E-04
0.118E+03 0.140E+03 -.111E+02 -.121E+03 -.142E+03 0.108E+02 0.259E+01 0.214E+01 0.331E+00 0.214E-03 -.466E-03 -.509E-03
-.170E+03 0.787E+02 0.381E+02 0.173E+03 -.786E+02 -.383E+02 -.333E+01 -.216E+00 0.206E+00 -.250E-03 -.138E-03 0.210E-04
0.107E+03 -.857E+02 -.136E+03 -.109E+03 0.870E+02 0.138E+03 0.191E+01 -.134E+01 -.271E+01 0.711E-04 0.771E-03 -.321E-03
-.767E+02 -.157E+03 0.552E+02 0.799E+02 0.159E+03 -.569E+02 -.321E+01 -.192E+01 0.183E+01 -.377E-03 -.588E-04 0.212E-03
0.114E+02 0.420E+02 -.276E+02 -.115E+02 -.445E+02 0.294E+02 0.958E-01 0.263E+01 -.180E+01 -.375E-05 -.526E-04 -.299E-04
0.457E+02 0.141E+02 0.276E+02 -.480E+02 -.140E+02 -.295E+02 0.239E+01 -.149E+00 0.199E+01 0.154E-04 -.229E-04 -.449E-06
-.314E+02 0.233E+02 0.403E+02 0.328E+02 -.247E+02 -.430E+02 -.130E+01 0.118E+01 0.272E+01 -.550E-05 -.249E-04 -.138E-04
-.458E+02 0.694E+01 -.297E+02 0.478E+02 -.683E+01 0.322E+02 -.197E+01 -.195E+00 -.245E+01 0.405E-05 -.540E-05 0.105E-04
0.514E+02 -.149E+02 -.106E+02 -.545E+02 0.154E+02 0.103E+02 0.313E+01 -.534E+00 0.195E+00 0.134E-04 0.272E-04 0.140E-04
-.603E+01 -.229E+02 -.492E+02 0.727E+01 0.241E+02 0.519E+02 -.120E+01 -.113E+01 -.274E+01 -.418E-05 0.559E-04 -.556E-05
-.228E+00 -.309E+02 0.236E+02 0.292E+01 0.341E+02 -.268E+02 -.285E+01 -.286E+01 0.311E+01 0.705E-05 -.104E-04 0.424E-04
-.180E+01 -.309E+02 0.447E+02 0.120E+01 0.325E+02 -.474E+02 0.385E+00 -.152E+01 0.283E+01 -.838E-05 0.180E-04 0.910E-05
-.393E+02 -.330E+02 -.186E+02 0.414E+02 0.344E+02 0.203E+02 -.212E+01 -.151E+01 -.171E+01 -.480E-04 0.681E-05 0.218E-05
0.299E+02 -.169E+02 -.189E+01 -.330E+02 0.143E+02 0.501E+01 0.297E+01 0.288E+01 -.310E+01 0.395E-04 -.178E-04 0.350E-04
-----------------------------------------------------------------------------------------------
-.139E+01 -.124E+02 -.133E+02 -.355E-13 -.320E-13 0.178E-13 0.140E+01 0.124E+02 0.133E+02 -.662E-03 0.402E-03 -.933E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70550 2.21034 4.89533 0.017341 0.063439 -0.003096
5.55411 4.64144 4.02896 0.132682 0.038142 0.031909
3.27237 3.53418 6.79746 0.012602 -0.096515 -0.167024
3.69530 5.86503 5.47407 0.153116 -0.044922 -0.089326
3.31375 2.23558 5.77435 -0.056030 -0.023099 0.037042
5.99962 3.12687 4.44865 -0.010764 -0.123899 0.027564
2.98605 5.15737 6.77938 0.026615 -0.036591 -0.027021
5.03858 6.11079 4.53311 0.033564 -0.167104 0.133911
3.26748 1.00520 6.61427 0.006666 0.083571 -0.065972
2.16046 2.31252 4.82253 0.085403 -0.013076 0.082327
6.60122 2.56161 3.21964 0.050543 -0.223155 0.054982
6.93537 3.21400 5.60370 0.081025 -0.081460 -0.007735
1.52201 5.40908 6.68339 0.023950 0.007623 -0.040624
3.54951 5.69310 8.04594 0.038308 0.052512 -0.028664
3.51929 8.20418 4.26223 -0.160040 0.371909 -0.069776
4.82874 6.82850 3.25086 -0.223694 0.017210 0.143518
6.05830 6.82862 5.36153 -0.058502 -0.114022 -0.028171
3.09320 7.78676 4.71519 -0.152786 0.289435 0.016154
-----------------------------------------------------------------------------------
total drift: 0.009569 0.004299 0.013784
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0454298100 eV
energy without entropy= -91.0606592340 energy(sigma->0) = -91.05050628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.211
2 1.237 2.981 0.005 4.223
3 1.239 2.964 0.005 4.208
4 1.234 2.974 0.005 4.213
5 0.672 0.949 0.299 1.920
6 0.673 0.962 0.309 1.945
7 0.672 0.954 0.304 1.929
8 0.673 0.949 0.301 1.923
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.289
User time (sec): 158.377
System time (sec): 0.912
Elapsed time (sec): 159.383
Maximum memory used (kb): 887868.
Average memory used (kb): N/A
Minor page faults: 180031
Major page faults: 0
Voluntary context switches: 2061