iterations/neb0_image02_iter90_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 00:40:27
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 0.468 0.237 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.665- 7 1.64 5 1.64
4 0.279 0.634 0.599- 18 0.98 7 1.65
5 0.330 0.243 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.532 0.640 0.378- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.665 0.261 0.322- 6 1.48
12 0.683 0.354 0.549- 6 1.49
13 0.120 0.496 0.737- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.391 0.682 0.355- 8 1.49
16 0.619 0.697 0.272- 8 1.49
17 0.578 0.691 0.512- 8 1.50
18 0.340 0.709 0.615- 4 0.98
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)
0.467963050 0.237422530 0.478108810
0.540220190 0.475620660 0.374770980
0.330872980 0.374872080 0.664658980
0.279313730 0.633725200 0.599487580
0.329515600 0.243246370 0.566240430
0.594258180 0.331953830 0.431675900
0.265014160 0.516752710 0.714964950
0.531705550 0.640016880 0.378310990
0.324651510 0.120884020 0.651038690
0.213487500 0.249266870 0.472666010
0.664789780 0.260840340 0.322235810
0.683209770 0.354274200 0.548960990
0.119592130 0.495927420 0.737335630
0.338115440 0.558798470 0.837583020
0.390862200 0.682305660 0.355280080
0.618862620 0.696939220 0.271630660
0.577641270 0.691065360 0.511550800
0.340010430 0.708606150 0.614557700
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)
0.46796305 0.23742253 0.47810881
0.54022019 0.47562066 0.37477098
0.33087298 0.37487208 0.66465898
0.27931373 0.63372520 0.59948758
0.32951560 0.24324637 0.56624043
0.59425818 0.33195383 0.43167590
0.26501416 0.51675271 0.71496495
0.53170555 0.64001688 0.37831099
0.32465151 0.12088402 0.65103869
0.21348750 0.24926687 0.47266601
0.66478978 0.26084034 0.32223581
0.68320977 0.35427420 0.54896099
0.11959213 0.49592742 0.73733563
0.33811544 0.55879847 0.83758302
0.39086220 0.68230566 0.35528008
0.61886262 0.69693922 0.27163066
0.57764127 0.69106536 0.51155080
0.34001043 0.70860615 0.61455770
position of ions in cartesian coordinates (Angst):
4.67963050 2.37422530 4.78108810
5.40220190 4.75620660 3.74770980
3.30872980 3.74872080 6.64658980
2.79313730 6.33725200 5.99487580
3.29515600 2.43246370 5.66240430
5.94258180 3.31953830 4.31675900
2.65014160 5.16752710 7.14964950
5.31705550 6.40016880 3.78310990
3.24651510 1.20884020 6.51038690
2.13487500 2.49266870 4.72666010
6.64789780 2.60840340 3.22235810
6.83209770 3.54274200 5.48960990
1.19592130 4.95927420 7.37335630
3.38115440 5.58798470 8.37583020
3.90862200 6.82305660 3.55280080
6.18862620 6.96939220 2.71630660
5.77641270 6.91065360 5.11550800
3.40010430 7.08606150 6.14557700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4065 (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) : 0.3679090E+03 (-0.1429458E+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 = 906.37053874
-Hartree energ DENC = -2700.82657278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90336273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00306109
eigenvalues EBANDS = -270.26004614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.90903944 eV
energy without entropy = 367.91210053 energy(sigma->0) = 367.91005981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632282E+03 (-0.3484958E+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 = 906.37053874
-Hartree energ DENC = -2700.82657278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90336273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00481284
eigenvalues EBANDS = -633.49616151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.68079800 eV
energy without entropy = 4.67598516 energy(sigma->0) = 4.67919372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001658E+03 (-0.9983182E+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 = 906.37053874
-Hartree energ DENC = -2700.82657278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90336273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830221
eigenvalues EBANDS = -733.67548629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48503741 eV
energy without entropy = -95.50333962 energy(sigma->0) = -95.49113814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4680539E+01 (-0.4669674E+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 = 906.37053874
-Hartree energ DENC = -2700.82657278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90336273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02527835
eigenvalues EBANDS = -738.36300124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16557622 eV
energy without entropy = -100.19085457 energy(sigma->0) = -100.17400234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9244786E-01 (-0.9240645E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6706276 magnetization
Broyden mixing:
rms(total) = 0.22220E+01 rms(broyden)= 0.22209E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2700.82657278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90336273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02479635
eigenvalues EBANDS = -738.45496711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25802408 eV
energy without entropy = -100.28282043 energy(sigma->0) = -100.26628953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8596658E+01 (-0.3087153E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1101281 magnetization
Broyden mixing:
rms(total) = 0.11694E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2803.77174380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63917021
PAW double counting = 3105.94271119 -3044.35510038
entropy T*S EENTRO = 0.02039535
eigenvalues EBANDS = -632.14248892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66136641 eV
energy without entropy = -91.68176177 energy(sigma->0) = -91.66816486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8237445E+00 (-0.1823108E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0223925 magnetization
Broyden mixing:
rms(total) = 0.48336E+00 rms(broyden)= 0.48329E+00
rms(prec ) = 0.59088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
1.1394 1.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2830.15129222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72958679
PAW double counting = 4736.25648439 -4674.78541166
entropy T*S EENTRO = 0.01911632
eigenvalues EBANDS = -606.91179550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83762195 eV
energy without entropy = -90.85673827 energy(sigma->0) = -90.84399405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3868716E+00 (-0.5603963E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0455119 magnetization
Broyden mixing:
rms(total) = 0.16858E+00 rms(broyden)= 0.16857E+00
rms(prec ) = 0.23087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2036 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2845.26023344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96419366
PAW double counting = 5446.73648039 -5385.26770429
entropy T*S EENTRO = 0.01824092
eigenvalues EBANDS = -592.64741753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45075036 eV
energy without entropy = -90.46899128 energy(sigma->0) = -90.45683067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8965865E-01 (-0.1391143E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0489956 magnetization
Broyden mixing:
rms(total) = 0.43399E-01 rms(broyden)= 0.43375E-01
rms(prec ) = 0.87287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
2.3653 1.1090 1.1090 1.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2861.52872346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00105614
PAW double counting = 5755.38281004 -5693.97025010
entropy T*S EENTRO = 0.01805492
eigenvalues EBANDS = -577.26972919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36109171 eV
energy without entropy = -90.37914663 energy(sigma->0) = -90.36711001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6427141E-02 (-0.4710717E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0379900 magnetization
Broyden mixing:
rms(total) = 0.32270E-01 rms(broyden)= 0.32257E-01
rms(prec ) = 0.55295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.2786 2.2786 0.9081 1.1162 1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2870.42787055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37022340
PAW double counting = 5789.69408741 -5728.29549486
entropy T*S EENTRO = 0.01757548
eigenvalues EBANDS = -568.71887538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35466457 eV
energy without entropy = -90.37224005 energy(sigma->0) = -90.36052306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3631380E-02 (-0.7191139E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0401255 magnetization
Broyden mixing:
rms(total) = 0.14909E-01 rms(broyden)= 0.14907E-01
rms(prec ) = 0.33715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.6977 1.9569 1.0682 1.1156 1.2233 1.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2871.65592320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32927973
PAW double counting = 5737.82141757 -5676.39025012
entropy T*S EENTRO = 0.01749624
eigenvalues EBANDS = -567.48600609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35829595 eV
energy without entropy = -90.37579219 energy(sigma->0) = -90.36412803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3328268E-02 (-0.7070477E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0443562 magnetization
Broyden mixing:
rms(total) = 0.12843E-01 rms(broyden)= 0.12833E-01
rms(prec ) = 0.23430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.6483 2.6483 0.9561 1.1427 1.1427 1.0972 1.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2874.12819417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39975374
PAW double counting = 5735.57491014 -5674.13029728
entropy T*S EENTRO = 0.01754915
eigenvalues EBANDS = -565.10103574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36162421 eV
energy without entropy = -90.37917337 energy(sigma->0) = -90.36747393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2881136E-02 (-0.1387554E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0436328 magnetization
Broyden mixing:
rms(total) = 0.80587E-02 rms(broyden)= 0.80577E-02
rms(prec ) = 0.15218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
3.4535 2.4986 2.1569 0.9335 1.0911 1.0911 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2874.95965081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37912400
PAW double counting = 5714.23096058 -5652.78191956
entropy T*S EENTRO = 0.01739198
eigenvalues EBANDS = -564.25610146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36450535 eV
energy without entropy = -90.38189733 energy(sigma->0) = -90.37030268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3040767E-02 (-0.1346005E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0421693 magnetization
Broyden mixing:
rms(total) = 0.54990E-02 rms(broyden)= 0.54960E-02
rms(prec ) = 0.90304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
4.4124 2.4328 2.4328 1.1420 1.1420 1.0598 0.8903 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.49584647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41963439
PAW double counting = 5727.52154598 -5666.07362846
entropy T*S EENTRO = 0.01726929
eigenvalues EBANDS = -562.76221078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36754612 eV
energy without entropy = -90.38481540 energy(sigma->0) = -90.37330255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2409833E-02 (-0.4195930E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0411621 magnetization
Broyden mixing:
rms(total) = 0.41673E-02 rms(broyden)= 0.41659E-02
rms(prec ) = 0.62238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
5.2287 2.6844 2.2705 1.4838 1.0661 1.0661 1.0860 1.0860 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2877.01288880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43188481
PAW double counting = 5732.00949909 -5670.56469525
entropy T*S EENTRO = 0.01727998
eigenvalues EBANDS = -562.25672572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36995595 eV
energy without entropy = -90.38723594 energy(sigma->0) = -90.37571595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1328256E-02 (-0.5557987E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0428494 magnetization
Broyden mixing:
rms(total) = 0.30378E-02 rms(broyden)= 0.30344E-02
rms(prec ) = 0.43609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8779
5.8642 2.9470 2.6598 1.8105 1.0339 1.0339 1.1520 1.1520 1.1901 0.9308
0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.91811046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41634536
PAW double counting = 5725.90658003 -5664.45760655
entropy T*S EENTRO = 0.01729190
eigenvalues EBANDS = -562.34147441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37128421 eV
energy without entropy = -90.38857611 energy(sigma->0) = -90.37704817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.8845004E-03 (-0.1621248E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0428979 magnetization
Broyden mixing:
rms(total) = 0.18197E-02 rms(broyden)= 0.18191E-02
rms(prec ) = 0.23652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
6.4252 3.0584 2.4967 2.0766 1.0226 1.0226 1.1277 1.1277 1.0903 0.9603
0.9603 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2877.00113892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41702291
PAW double counting = 5728.32612734 -5666.87747707
entropy T*S EENTRO = 0.01725043
eigenvalues EBANDS = -562.25964333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37216871 eV
energy without entropy = -90.38941914 energy(sigma->0) = -90.37791885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1480918E-03 (-0.3331917E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0427504 magnetization
Broyden mixing:
rms(total) = 0.10471E-02 rms(broyden)= 0.10467E-02
rms(prec ) = 0.14320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
6.7653 3.4979 2.4765 2.4765 1.6344 1.0249 1.0249 1.1551 1.1551 1.0761
1.0761 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.97137898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41518553
PAW double counting = 5728.12072711 -5666.67203633
entropy T*S EENTRO = 0.01725021
eigenvalues EBANDS = -562.28775427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37231680 eV
energy without entropy = -90.38956701 energy(sigma->0) = -90.37806687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.2249264E-03 (-0.4247714E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0424041 magnetization
Broyden mixing:
rms(total) = 0.43990E-03 rms(broyden)= 0.43907E-03
rms(prec ) = 0.62050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9285
7.3269 4.0314 2.6296 2.3066 1.6689 1.0085 1.0085 1.1005 1.1005 1.0693
1.0693 0.9559 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.97422755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41565643
PAW double counting = 5729.58768434 -5668.13926204
entropy T*S EENTRO = 0.01723702
eigenvalues EBANDS = -562.28531986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37254172 eV
energy without entropy = -90.38977875 energy(sigma->0) = -90.37828740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2896015E-04 (-0.2722932E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0423741 magnetization
Broyden mixing:
rms(total) = 0.46035E-03 rms(broyden)= 0.46029E-03
rms(prec ) = 0.60167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.4922 4.1097 2.6609 2.1275 2.1275 1.2043 1.2043 1.0633 1.0633 1.1863
1.1863 0.9672 0.9672 0.9715 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.97039045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41554412
PAW double counting = 5729.54271347 -5668.09440254
entropy T*S EENTRO = 0.01723891
eigenvalues EBANDS = -562.28896413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37257068 eV
energy without entropy = -90.38980960 energy(sigma->0) = -90.37831699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4793232E-04 (-0.6887146E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0423685 magnetization
Broyden mixing:
rms(total) = 0.33767E-03 rms(broyden)= 0.33752E-03
rms(prec ) = 0.43407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.7340 4.5613 2.6488 2.6488 2.1252 1.6062 1.0373 1.0373 1.1273 1.1273
1.1107 1.1107 0.9436 0.9436 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.96761620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41572270
PAW double counting = 5728.99818627 -5667.55004848
entropy T*S EENTRO = 0.01724570
eigenvalues EBANDS = -562.29179856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37261862 eV
energy without entropy = -90.38986432 energy(sigma->0) = -90.37836719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1423586E-04 (-0.3512057E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0424410 magnetization
Broyden mixing:
rms(total) = 0.25994E-03 rms(broyden)= 0.25985E-03
rms(prec ) = 0.32684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9445
7.7937 4.6941 2.7658 2.7658 2.2198 1.7784 1.0592 1.0592 1.0530 1.0530
1.0940 1.0940 0.9900 0.9900 0.8911 0.8911 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.95082216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41480223
PAW double counting = 5728.52658922 -5667.07827382
entropy T*S EENTRO = 0.01724416
eigenvalues EBANDS = -562.30786242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37263285 eV
energy without entropy = -90.38987701 energy(sigma->0) = -90.37838091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2761259E-05 (-0.1743669E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0424410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.37053874
-Hartree energ DENC = -2876.94941726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41470801
PAW double counting = 5728.48088383 -5667.03253489
entropy T*S EENTRO = 0.01724177
eigenvalues EBANDS = -562.30920701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37263561 eV
energy without entropy = -90.38987739 energy(sigma->0) = -90.37838287
--------------------------------------------------------------------------------------------------------
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 -79.6394 2 -79.6474 3 -79.6791 4 -79.6605 5 -93.1267
6 -93.0619 7 -93.0036 8 -92.7165 9 -39.6717 10 -39.6428
11 -39.6227 12 -39.5977 13 -39.5881 14 -39.6666 15 -39.5931
16 -39.6411 17 -39.7359 18 -43.9546
E-fermi : -5.7493 XC(G=0): -2.6477 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2221 2.00000
2 -23.9968 2.00000
3 -23.6466 2.00000
4 -23.3225 2.00000
5 -14.0468 2.00000
6 -13.4177 2.00000
7 -12.5715 2.00000
8 -11.5408 2.00000
9 -10.5019 2.00000
10 -9.8465 2.00000
11 -9.4374 2.00000
12 -9.3453 2.00000
13 -8.9435 2.00000
14 -8.5914 2.00000
15 -8.4974 2.00000
16 -8.1937 2.00000
17 -7.8379 2.00000
18 -7.5906 2.00000
19 -7.0941 2.00000
20 -6.8954 2.00000
21 -6.8057 2.00000
22 -6.4411 2.00001
23 -6.3068 2.00058
24 -6.1399 2.01856
25 -5.9099 1.98155
26 -0.0184 0.00000
27 0.0785 0.00000
28 0.5837 0.00000
29 0.6392 0.00000
30 0.7066 0.00000
31 1.1741 0.00000
32 1.3716 0.00000
33 1.5392 0.00000
34 1.5863 0.00000
35 1.7814 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2227 2.00000
2 -23.9973 2.00000
3 -23.6470 2.00000
4 -23.3230 2.00000
5 -14.0470 2.00000
6 -13.4180 2.00000
7 -12.5720 2.00000
8 -11.5413 2.00000
9 -10.5014 2.00000
10 -9.8467 2.00000
11 -9.4391 2.00000
12 -9.3462 2.00000
13 -8.9435 2.00000
14 -8.5919 2.00000
15 -8.4969 2.00000
16 -8.1938 2.00000
17 -7.8389 2.00000
18 -7.5910 2.00000
19 -7.0966 2.00000
20 -6.8967 2.00000
21 -6.8070 2.00000
22 -6.4425 2.00001
23 -6.3084 2.00056
24 -6.1352 2.01996
25 -5.9144 1.99257
26 0.0464 0.00000
27 0.1586 0.00000
28 0.5295 0.00000
29 0.6948 0.00000
30 0.7443 0.00000
31 0.9521 0.00000
32 1.3084 0.00000
33 1.4611 0.00000
34 1.6524 0.00000
35 1.7548 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2227 2.00000
2 -23.9973 2.00000
3 -23.6469 2.00000
4 -23.3230 2.00000
5 -14.0464 2.00000
6 -13.4177 2.00000
7 -12.5740 2.00000
8 -11.5416 2.00000
9 -10.4985 2.00000
10 -9.8461 2.00000
11 -9.4371 2.00000
12 -9.3502 2.00000
13 -8.9430 2.00000
14 -8.5914 2.00000
15 -8.5014 2.00000
16 -8.1953 2.00000
17 -7.8403 2.00000
18 -7.5899 2.00000
19 -7.0947 2.00000
20 -6.8945 2.00000
21 -6.8025 2.00000
22 -6.4471 2.00001
23 -6.3056 2.00060
24 -6.1402 2.01849
25 -5.9044 1.96683
26 -0.0271 0.00000
27 0.1174 0.00000
28 0.5076 0.00000
29 0.6432 0.00000
30 0.9850 0.00000
31 1.0006 0.00000
32 1.1038 0.00000
33 1.5386 0.00000
34 1.6035 0.00000
35 1.6639 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2228 2.00000
2 -23.9973 2.00000
3 -23.6469 2.00000
4 -23.3229 2.00000
5 -14.0471 2.00000
6 -13.4178 2.00000
7 -12.5721 2.00000
8 -11.5415 2.00000
9 -10.5018 2.00000
10 -9.8472 2.00000
11 -9.4388 2.00000
12 -9.3452 2.00000
13 -8.9436 2.00000
14 -8.5914 2.00000
15 -8.4977 2.00000
16 -8.1941 2.00000
17 -7.8390 2.00000
18 -7.5915 2.00000
19 -7.0965 2.00000
20 -6.8934 2.00000
21 -6.8068 2.00000
22 -6.4426 2.00001
23 -6.3077 2.00057
24 -6.1406 2.01838
25 -5.9112 1.98485
26 0.0555 0.00000
27 0.1476 0.00000
28 0.5014 0.00000
29 0.6873 0.00000
30 0.7167 0.00000
31 1.0560 0.00000
32 1.2479 0.00000
33 1.4784 0.00000
34 1.6396 0.00000
35 1.6917 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2226 2.00000
2 -23.9974 2.00000
3 -23.6470 2.00000
4 -23.3229 2.00000
5 -14.0463 2.00000
6 -13.4177 2.00000
7 -12.5741 2.00000
8 -11.5414 2.00000
9 -10.4977 2.00000
10 -9.8459 2.00000
11 -9.4384 2.00000
12 -9.3507 2.00000
13 -8.9424 2.00000
14 -8.5913 2.00000
15 -8.5006 2.00000
16 -8.1948 2.00000
17 -7.8408 2.00000
18 -7.5895 2.00000
19 -7.0960 2.00000
20 -6.8954 2.00000
21 -6.8028 2.00000
22 -6.4476 2.00001
23 -6.3066 2.00059
24 -6.1344 2.02019
25 -5.9084 1.97764
26 0.0113 0.00000
27 0.1845 0.00000
28 0.5768 0.00000
29 0.6672 0.00000
30 0.8321 0.00000
31 1.0735 0.00000
32 1.1858 0.00000
33 1.3284 0.00000
34 1.5159 0.00000
35 1.6241 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -23.9973 2.00000
3 -23.6469 2.00000
4 -23.3231 2.00000
5 -14.0464 2.00000
6 -13.4175 2.00000
7 -12.5742 2.00000
8 -11.5418 2.00000
9 -10.4981 2.00000
10 -9.8465 2.00000
11 -9.4380 2.00000
12 -9.3498 2.00000
13 -8.9425 2.00000
14 -8.5907 2.00000
15 -8.5014 2.00000
16 -8.1951 2.00000
17 -7.8408 2.00000
18 -7.5900 2.00000
19 -7.0959 2.00000
20 -6.8921 2.00000
21 -6.8025 2.00000
22 -6.4480 2.00001
23 -6.3061 2.00059
24 -6.1400 2.01854
25 -5.9046 1.96736
26 0.0362 0.00000
27 0.1675 0.00000
28 0.4877 0.00000
29 0.6918 0.00000
30 0.8297 0.00000
31 1.0328 0.00000
32 1.1911 0.00000
33 1.4255 0.00000
34 1.5263 0.00000
35 1.6838 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2227 2.00000
2 -23.9973 2.00000
3 -23.6468 2.00000
4 -23.3230 2.00000
5 -14.0470 2.00000
6 -13.4179 2.00000
7 -12.5722 2.00000
8 -11.5414 2.00000
9 -10.5009 2.00000
10 -9.8470 2.00000
11 -9.4400 2.00000
12 -9.3456 2.00000
13 -8.9430 2.00000
14 -8.5912 2.00000
15 -8.4968 2.00000
16 -8.1938 2.00000
17 -7.8396 2.00000
18 -7.5913 2.00000
19 -7.0983 2.00000
20 -6.8942 2.00000
21 -6.8069 2.00000
22 -6.4433 2.00001
23 -6.3086 2.00056
24 -6.1349 2.02004
25 -5.9148 1.99345
26 0.0716 0.00000
27 0.2350 0.00000
28 0.5880 0.00000
29 0.6470 0.00000
30 0.8356 0.00000
31 0.9709 0.00000
32 1.2252 0.00000
33 1.3369 0.00000
34 1.4803 0.00000
35 1.6688 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2223 2.00000
2 -23.9968 2.00000
3 -23.6465 2.00000
4 -23.3227 2.00000
5 -14.0462 2.00000
6 -13.4174 2.00000
7 -12.5739 2.00000
8 -11.5412 2.00000
9 -10.4970 2.00000
10 -9.8461 2.00000
11 -9.4390 2.00000
12 -9.3499 2.00000
13 -8.9416 2.00000
14 -8.5902 2.00000
15 -8.5001 2.00000
16 -8.1944 2.00000
17 -7.8409 2.00000
18 -7.5891 2.00000
19 -7.0972 2.00000
20 -6.8925 2.00000
21 -6.8020 2.00000
22 -6.4482 2.00001
23 -6.3064 2.00059
24 -6.1338 2.02037
25 -5.9080 1.97648
26 0.0618 0.00000
27 0.2267 0.00000
28 0.5733 0.00000
29 0.6132 0.00000
30 0.9324 0.00000
31 1.1262 0.00000
32 1.1835 0.00000
33 1.3318 0.00000
34 1.4933 0.00000
35 1.6328 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.652 -0.018 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.652 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.050 -0.083 12.770
0.059 -0.076 12.652 -0.018 0.050 -15.546 0.024 -0.067
0.025 -0.032 -0.018 12.652 -0.083 0.024 -15.546 0.111
-0.008 0.010 0.050 -0.083 12.770 -0.067 0.111 -15.704
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.022 0.066 0.028 -0.009
0.572 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.164 0.153 2.276 -0.026 0.074 0.285 -0.018 0.052
0.069 0.065 -0.026 2.289 -0.122 -0.018 0.288 -0.085
-0.022 -0.020 0.074 -0.122 2.450 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.35179 1065.31807 -127.59786 -49.45257 -53.80373 -589.92356
Hartree 729.73443 1458.37372 688.86127 -58.27342 -36.00247 -434.65247
E(xc) -204.31573 -203.38032 -204.44505 0.11367 0.00425 -0.25837
Local -1283.61782 -3068.63572 -1157.03390 117.06909 90.45096 1016.27873
n-local 17.16709 16.61297 15.84061 0.41052 -0.49806 -0.28490
augment 7.52285 6.02299 8.23170 -0.68610 -0.00469 0.24199
Kinetic 754.35940 714.93818 765.98443 -9.20632 -0.36414 8.19873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9685160 -3.2170562 -2.6257483 -0.0251317 -0.2178768 -0.3998393
in kB -4.7560890 -5.1542945 -4.2069144 -0.0402655 -0.3490773 -0.6406135
external PRESSURE = -4.7057660 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.189E+03 0.601E+02 0.405E+02 -.208E+03 -.683E+02 -.257E+01 0.192E+02 0.822E+01 -.906E-04 -.538E-04 0.376E-03
-.476E+02 -.422E+02 0.135E+03 0.384E+02 0.380E+02 -.147E+03 0.916E+01 0.418E+01 0.123E+02 0.522E-03 0.348E-03 0.247E-03
0.181E+02 0.536E+02 -.141E+03 -.501E+01 -.555E+02 0.151E+03 -.131E+02 0.190E+01 -.973E+01 -.618E-03 -.271E-03 -.139E-03
0.103E+03 -.142E+03 0.432E+02 -.126E+03 0.135E+03 -.721E+02 0.227E+02 0.742E+01 0.288E+02 -.397E-03 0.287E-03 0.134E-03
0.115E+03 0.135E+03 -.670E+01 -.118E+03 -.138E+03 0.632E+01 0.255E+01 0.222E+01 0.401E+00 -.605E-03 -.678E-03 0.128E-04
-.165E+03 0.617E+02 0.264E+02 0.168E+03 -.625E+02 -.259E+02 -.370E+01 0.782E+00 -.424E+00 0.854E-03 -.635E-03 0.266E-03
0.855E+02 -.375E+02 -.148E+03 -.871E+02 0.394E+02 0.151E+03 0.155E+01 -.188E+01 -.277E+01 -.398E-03 0.942E-03 -.236E-04
-.326E+02 -.144E+03 0.475E+02 0.322E+02 0.148E+03 -.477E+02 0.424E+00 -.361E+01 0.178E+00 -.535E-04 0.117E-02 0.815E-04
0.106E+02 0.424E+02 -.264E+02 -.107E+02 -.450E+02 0.282E+02 0.100E+00 0.259E+01 -.181E+01 -.601E-04 -.474E-04 -.135E-04
0.445E+02 0.142E+02 0.277E+02 -.470E+02 -.140E+02 -.296E+02 0.244E+01 -.120E+00 0.199E+01 -.113E-04 -.497E-04 0.791E-04
-.332E+02 0.257E+02 0.348E+02 0.348E+02 -.273E+02 -.372E+02 -.153E+01 0.154E+01 0.237E+01 0.569E-04 -.629E-04 0.989E-05
-.433E+02 0.168E+01 -.303E+02 0.453E+02 -.118E+01 0.329E+02 -.188E+01 -.457E+00 -.249E+01 0.603E-04 -.345E-04 0.146E-04
0.485E+02 0.925E+00 -.203E+02 -.517E+02 -.138E+01 0.208E+02 0.312E+01 0.425E+00 -.475E+00 0.119E-05 0.318E-04 0.123E-04
-.117E+02 -.159E+02 -.468E+02 0.133E+02 0.168E+02 0.494E+02 -.155E+01 -.877E+00 -.261E+01 -.394E-04 0.606E-04 0.181E-04
0.279E+02 -.261E+02 0.238E+02 -.308E+02 0.270E+02 -.243E+02 0.301E+01 -.863E+00 0.460E+00 0.647E-04 0.774E-04 0.388E-04
-.248E+02 -.249E+02 0.307E+02 0.267E+02 0.261E+02 -.329E+02 -.181E+01 -.120E+01 0.223E+01 -.317E-04 0.696E-04 0.287E-04
-.246E+02 -.286E+02 -.245E+02 0.256E+02 0.297E+02 0.271E+02 -.964E+00 -.103E+01 -.267E+01 -.428E-04 0.604E-04 -.442E-04
-.456E+02 -.862E+02 -.174E+02 0.505E+02 0.923E+02 0.184E+02 -.499E+01 -.636E+01 -.105E+01 -.266E-03 -.245E-03 -.403E-04
-----------------------------------------------------------------------------------------------
-.129E+02 -.239E+02 -.329E+02 -.782E-13 0.711E-13 -.178E-13 0.129E+02 0.239E+02 0.329E+02 -.105E-02 0.972E-03 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67963 2.37423 4.78109 0.008214 0.009033 -0.012269
5.40220 4.75621 3.74771 0.033314 0.006940 -0.035653
3.30873 3.74872 6.64659 -0.011729 -0.059217 -0.027369
2.79314 6.33725 5.99488 0.108608 0.323466 -0.009979
3.29516 2.43246 5.66240 -0.018953 0.016456 0.017117
5.94258 3.31954 4.31676 -0.018037 0.001254 0.010563
2.65014 5.16753 7.14965 -0.024417 -0.037491 0.087658
5.31706 6.40017 3.78311 -0.056573 0.012432 -0.019411
3.24652 1.20884 6.51039 0.003476 0.027212 -0.019823
2.13487 2.49267 4.72666 0.014026 0.015425 0.040528
6.64790 2.60840 3.22236 -0.005460 -0.026784 -0.025313
6.83210 3.54274 5.48961 0.032140 0.044380 0.025145
1.19592 4.95927 7.37336 -0.005167 -0.024479 0.023265
3.38115 5.58798 8.37583 -0.015936 -0.026207 0.053754
3.90862 6.82306 3.55280 0.048613 0.011179 -0.056463
6.18863 6.96939 2.71631 0.055269 -0.011950 -0.000148
5.77641 6.91065 5.11551 0.000047 0.009127 -0.023444
3.40010 7.08606 6.14558 -0.147435 -0.290775 -0.028157
-----------------------------------------------------------------------------------
total drift: 0.004315 -0.009282 -0.005633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3726356142 eV
energy without entropy= -90.3898773885 energy(sigma->0) = -90.37838287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.235 2.977 0.005 4.216
4 1.244 2.947 0.010 4.202
5 0.671 0.955 0.306 1.932
6 0.671 0.959 0.309 1.939
7 0.674 0.964 0.303 1.940
8 0.687 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 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 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.216
User time (sec): 160.300
System time (sec): 0.916
Elapsed time (sec): 161.365
Maximum memory used (kb): 900060.
Average memory used (kb): N/A
Minor page faults: 152474
Major page faults: 0
Voluntary context switches: 4010