iterations/neb0_image05_iter198_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 05:43:51
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 0.474 0.244 0.489- 6 1.63 5 1.66
2 0.559 0.498 0.498- 6 1.64 8 1.65
3 0.281 0.362 0.640- 5 1.63 7 1.66
4 0.189 0.596 0.524- 18 0.99 7 1.67
5 0.327 0.227 0.563- 9 1.48 10 1.49 3 1.63 1 1.66
6 0.602 0.343 0.468- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.244 0.522 0.663- 13 1.50 14 1.53 3 1.66 4 1.67
8 0.563 0.654 0.443- 17 1.50 15 1.51 16 1.51 2 1.65
9 0.338 0.116 0.661- 5 1.48
10 0.226 0.193 0.459- 5 1.49
11 0.645 0.337 0.325- 6 1.49
12 0.710 0.307 0.564- 6 1.49
13 0.133 0.522 0.764- 7 1.50
14 0.370 0.597 0.706- 7 1.53
15 0.476 0.732 0.538- 8 1.51
16 0.511 0.665 0.301- 8 1.51
17 0.704 0.706 0.442- 8 1.50
18 0.259 0.651 0.483- 4 0.99
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)
0.474251700 0.243982020 0.489047890
0.558622720 0.498406300 0.497609060
0.280824160 0.362332590 0.640428840
0.188808390 0.595894760 0.524405080
0.326772000 0.226626100 0.562687370
0.602018630 0.342793870 0.467564040
0.244297850 0.522199540 0.663120240
0.563034240 0.654286050 0.442837600
0.338355790 0.116130810 0.661020940
0.225596940 0.192562960 0.459428670
0.644540180 0.336765650 0.325223450
0.710371820 0.307293960 0.564253920
0.133111380 0.521902510 0.763690220
0.370073560 0.597269580 0.705621440
0.475943800 0.731774280 0.538299800
0.510593640 0.665002440 0.301390140
0.703543380 0.705831280 0.441690270
0.259325820 0.651463310 0.482739200
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)
0.47425170 0.24398202 0.48904789
0.55862272 0.49840630 0.49760906
0.28082416 0.36233259 0.64042884
0.18880839 0.59589476 0.52440508
0.32677200 0.22662610 0.56268737
0.60201863 0.34279387 0.46756404
0.24429785 0.52219954 0.66312024
0.56303424 0.65428605 0.44283760
0.33835579 0.11613081 0.66102094
0.22559694 0.19256296 0.45942867
0.64454018 0.33676565 0.32522345
0.71037182 0.30729396 0.56425392
0.13311138 0.52190251 0.76369022
0.37007356 0.59726958 0.70562144
0.47594380 0.73177428 0.53829980
0.51059364 0.66500244 0.30139014
0.70354338 0.70583128 0.44169027
0.25932582 0.65146331 0.48273920
position of ions in cartesian coordinates (Angst):
4.74251700 2.43982020 4.89047890
5.58622720 4.98406300 4.97609060
2.80824160 3.62332590 6.40428840
1.88808390 5.95894760 5.24405080
3.26772000 2.26626100 5.62687370
6.02018630 3.42793870 4.67564040
2.44297850 5.22199540 6.63120240
5.63034240 6.54286050 4.42837600
3.38355790 1.16130810 6.61020940
2.25596940 1.92562960 4.59428670
6.44540180 3.36765650 3.25223450
7.10371820 3.07293960 5.64253920
1.33111380 5.21902510 7.63690220
3.70073560 5.97269580 7.05621440
4.75943800 7.31774280 5.38299800
5.10593640 6.65002440 3.01390140
7.03543380 7.05831280 4.41690270
2.59325820 6.51463310 4.82739200
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4057 (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) : 0.3669522E+03 (-0.1428886E+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 = 934.48887205
-Hartree energ DENC = -2731.63319443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84667488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00529164
eigenvalues EBANDS = -268.46964128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.95223757 eV
energy without entropy = 366.95752921 energy(sigma->0) = 366.95400145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3627943E+03 (-0.3489058E+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 = 934.48887205
-Hartree energ DENC = -2731.63319443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84667488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00796681
eigenvalues EBANDS = -631.27715615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.15798115 eV
energy without entropy = 4.15001434 energy(sigma->0) = 4.15532554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9961649E+02 (-0.9928035E+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 = 934.48887205
-Hartree energ DENC = -2731.63319443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84667488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02469613
eigenvalues EBANDS = -730.91037068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45850407 eV
energy without entropy = -95.48320019 energy(sigma->0) = -95.46673611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4415209E+01 (-0.4404935E+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 = 934.48887205
-Hartree energ DENC = -2731.63319443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84667488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02987921
eigenvalues EBANDS = -735.33076281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87371312 eV
energy without entropy = -99.90359232 energy(sigma->0) = -99.88367285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8729414E-01 (-0.8724885E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6603113 magnetization
Broyden mixing:
rms(total) = 0.21998E+01 rms(broyden)= 0.21988E+01
rms(prec ) = 0.27072E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2731.63319443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84667488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02977163
eigenvalues EBANDS = -735.41794937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96100726 eV
energy without entropy = -99.99077889 energy(sigma->0) = -99.97093113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8453528E+01 (-0.3070581E+01)
number of electron 50.0000029 magnetization
augmentation part 2.0972279 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11582E+01
rms(prec ) = 0.12900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2833.31313688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52502600
PAW double counting = 3080.53805498 -3018.91616134
entropy T*S EENTRO = 0.02731164
eigenvalues EBANDS = -630.49259681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50747917 eV
energy without entropy = -91.53479081 energy(sigma->0) = -91.51658305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7767802E+00 (-0.1774070E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0127871 magnetization
Broyden mixing:
rms(total) = 0.47987E+00 rms(broyden)= 0.47981E+00
rms(prec ) = 0.58493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
1.1339 1.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2858.40242606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52952129
PAW double counting = 4654.29125777 -4592.75735437
entropy T*S EENTRO = 0.02426777
eigenvalues EBANDS = -606.53998866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73069901 eV
energy without entropy = -90.75496678 energy(sigma->0) = -90.73878826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3660590E+00 (-0.5206274E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0357440 magnetization
Broyden mixing:
rms(total) = 0.17001E+00 rms(broyden)= 0.16999E+00
rms(prec ) = 0.23069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2152 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2873.23481831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73441855
PAW double counting = 5342.99325566 -5281.45986240
entropy T*S EENTRO = 0.02048013
eigenvalues EBANDS = -592.54213691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36464005 eV
energy without entropy = -90.38512017 energy(sigma->0) = -90.37146675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8669208E-01 (-0.1394714E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0379294 magnetization
Broyden mixing:
rms(total) = 0.43889E-01 rms(broyden)= 0.43866E-01
rms(prec ) = 0.85877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
2.3317 1.0993 1.0993 1.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2889.38177965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76628491
PAW double counting = 5659.95648936 -5598.48288777
entropy T*S EENTRO = 0.01908565
eigenvalues EBANDS = -577.27916371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27794796 eV
energy without entropy = -90.29703361 energy(sigma->0) = -90.28430985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6341258E-02 (-0.4010354E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0277111 magnetization
Broyden mixing:
rms(total) = 0.30632E-01 rms(broyden)= 0.30618E-01
rms(prec ) = 0.54539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.2123 2.2123 0.9137 1.1080 1.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2897.38440087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09079450
PAW double counting = 5683.19719771 -5621.73335899
entropy T*S EENTRO = 0.01925331
eigenvalues EBANDS = -569.58511560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27160671 eV
energy without entropy = -90.29086001 energy(sigma->0) = -90.27802448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2860882E-02 (-0.6266020E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0296994 magnetization
Broyden mixing:
rms(total) = 0.15064E-01 rms(broyden)= 0.15062E-01
rms(prec ) = 0.35136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.6309 2.0157 1.0583 1.0583 1.1802 1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2898.88979048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07546103
PAW double counting = 5640.38689766 -5578.89423686
entropy T*S EENTRO = 0.01949473
eigenvalues EBANDS = -568.09631691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27446759 eV
energy without entropy = -90.29396232 energy(sigma->0) = -90.28096583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2556650E-02 (-0.5845688E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0331237 magnetization
Broyden mixing:
rms(total) = 0.10997E-01 rms(broyden)= 0.10988E-01
rms(prec ) = 0.23389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
2.6706 2.6706 0.9703 1.1491 1.1491 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2901.45749535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14841363
PAW double counting = 5635.80702489 -5574.30243304
entropy T*S EENTRO = 0.01937264
eigenvalues EBANDS = -565.61593025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27702424 eV
energy without entropy = -90.29639687 energy(sigma->0) = -90.28348178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3138429E-02 (-0.1158441E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0330238 magnetization
Broyden mixing:
rms(total) = 0.79775E-02 rms(broyden)= 0.79769E-02
rms(prec ) = 0.15045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
3.7526 2.5814 2.0214 0.9119 1.0778 1.0778 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2902.73631308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13826086
PAW double counting = 5612.47505512 -5550.96373912
entropy T*S EENTRO = 0.01966210
eigenvalues EBANDS = -564.33711178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28016267 eV
energy without entropy = -90.29982476 energy(sigma->0) = -90.28671670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.3177769E-02 (-0.1550021E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0314886 magnetization
Broyden mixing:
rms(total) = 0.56590E-02 rms(broyden)= 0.56556E-02
rms(prec ) = 0.91001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
4.6498 2.6666 2.2846 1.1612 1.1612 1.0834 0.9257 1.0622 1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.25258890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17366484
PAW double counting = 5626.03265791 -5564.52274854
entropy T*S EENTRO = 0.01996882
eigenvalues EBANDS = -562.85831782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28334044 eV
energy without entropy = -90.30330926 energy(sigma->0) = -90.28999671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2928649E-02 (-0.7863730E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0305486 magnetization
Broyden mixing:
rms(total) = 0.39952E-02 rms(broyden)= 0.39927E-02
rms(prec ) = 0.57656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
5.3657 2.7093 2.3225 1.5463 1.0894 1.0894 1.0722 1.0722 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.75950197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18273957
PAW double counting = 5628.93575884 -5567.42881874
entropy T*S EENTRO = 0.02008954
eigenvalues EBANDS = -562.36055958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28626908 eV
energy without entropy = -90.30635862 energy(sigma->0) = -90.29296560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1209483E-02 (-0.4331757E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0318542 magnetization
Broyden mixing:
rms(total) = 0.34962E-02 rms(broyden)= 0.34942E-02
rms(prec ) = 0.47441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
6.3905 3.1047 2.4788 1.8364 0.9093 1.0008 1.0008 1.0743 1.0743 0.9909
0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.66334337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16913334
PAW double counting = 5625.10550052 -5563.59418481
entropy T*S EENTRO = 0.02025300
eigenvalues EBANDS = -562.44886049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28747857 eV
energy without entropy = -90.30773157 energy(sigma->0) = -90.29422957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6079525E-03 (-0.1483867E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0321628 magnetization
Broyden mixing:
rms(total) = 0.20048E-02 rms(broyden)= 0.20040E-02
rms(prec ) = 0.26736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7926
6.4567 3.0248 2.4380 1.8959 1.0806 1.0806 0.9295 1.0448 1.0448 0.9568
0.9568 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.69486853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16763749
PAW double counting = 5625.84144340 -5564.32993146
entropy T*S EENTRO = 0.02040942
eigenvalues EBANDS = -562.41680009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28808652 eV
energy without entropy = -90.30849594 energy(sigma->0) = -90.29488966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1093214E-03 (-0.4423181E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0318474 magnetization
Broyden mixing:
rms(total) = 0.95401E-03 rms(broyden)= 0.95325E-03
rms(prec ) = 0.14946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
6.8307 3.2674 2.4678 2.1257 1.1041 1.1041 0.9486 1.0013 1.0013 1.0611
1.0611 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.69660807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16798795
PAW double counting = 5626.25601024 -5564.74487157
entropy T*S EENTRO = 0.02041413
eigenvalues EBANDS = -562.41515176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28819584 eV
energy without entropy = -90.30860997 energy(sigma->0) = -90.29500055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.3211668E-03 (-0.4026267E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0317061 magnetization
Broyden mixing:
rms(total) = 0.57853E-03 rms(broyden)= 0.57794E-03
rms(prec ) = 0.87154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
7.5219 3.9118 2.6720 2.3388 1.7113 0.9240 0.9240 1.0356 1.0356 1.0229
1.0229 0.9258 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.69074496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16744862
PAW double counting = 5626.80109729 -5565.28995884
entropy T*S EENTRO = 0.02048140
eigenvalues EBANDS = -562.42086377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28851701 eV
energy without entropy = -90.30899841 energy(sigma->0) = -90.29534414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8830664E-04 (-0.8402770E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0316324 magnetization
Broyden mixing:
rms(total) = 0.65408E-03 rms(broyden)= 0.65396E-03
rms(prec ) = 0.87794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
7.5999 4.1936 2.7412 2.3504 1.7800 0.9557 0.9557 1.0571 1.0571 0.9874
0.9874 1.0237 1.0237 0.9274 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.68876341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16759938
PAW double counting = 5627.05401150 -5565.54307583
entropy T*S EENTRO = 0.02053441
eigenvalues EBANDS = -562.42293460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28860531 eV
energy without entropy = -90.30913972 energy(sigma->0) = -90.29545012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2715874E-04 (-0.4516235E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0316049 magnetization
Broyden mixing:
rms(total) = 0.40462E-03 rms(broyden)= 0.40449E-03
rms(prec ) = 0.56423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.8369 4.4239 2.5786 2.5786 1.7263 1.7263 0.9437 0.9437 1.0998 1.0998
1.1475 1.1475 0.9345 0.9345 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.68003857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16731421
PAW double counting = 5626.82426631 -5565.31342237
entropy T*S EENTRO = 0.02059301
eigenvalues EBANDS = -562.43136830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28863247 eV
energy without entropy = -90.30922548 energy(sigma->0) = -90.29549681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1805402E-04 (-0.9912260E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0317209 magnetization
Broyden mixing:
rms(total) = 0.30191E-03 rms(broyden)= 0.30125E-03
rms(prec ) = 0.44003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
7.9200 4.7533 2.8130 2.5666 1.9819 1.1797 1.1797 0.9593 0.9593 1.2097
1.1111 1.1111 0.9748 0.9748 0.8446 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.66377103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16639946
PAW double counting = 5626.17702407 -5564.66619755
entropy T*S EENTRO = 0.02067782
eigenvalues EBANDS = -562.44680655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28865053 eV
energy without entropy = -90.30932835 energy(sigma->0) = -90.29554314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8868137E-06 (-0.2291555E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0317209 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.48887205
-Hartree energ DENC = -2904.67508786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16711776
PAW double counting = 5626.40217114 -5564.89152700
entropy T*S EENTRO = 0.02069227
eigenvalues EBANDS = -562.43604096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28865141 eV
energy without entropy = -90.30934368 energy(sigma->0) = -90.29554884
--------------------------------------------------------------------------------------------------------
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 -79.7381 2 -79.7303 3 -79.5898 4 -79.5587 5 -93.1213
6 -93.1452 7 -92.9894 8 -92.9698 9 -39.6655 10 -39.6485
11 -39.7051 12 -39.6852 13 -39.4972 14 -39.4052 15 -39.9717
16 -39.8130 17 -39.8465 18 -43.6761
E-fermi : -5.7577 XC(G=0): -2.6365 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1791 2.00000
2 -23.9484 2.00000
3 -23.6338 2.00000
4 -23.3218 2.00000
5 -14.0606 2.00000
6 -13.4110 2.00000
7 -12.4453 2.00000
8 -11.4330 2.00000
9 -10.5791 2.00000
10 -9.7454 2.00000
11 -9.6602 2.00000
12 -9.2661 2.00000
13 -8.8542 2.00000
14 -8.7824 2.00000
15 -8.4247 2.00000
16 -8.0210 2.00000
17 -7.8969 2.00000
18 -7.7910 2.00000
19 -7.1941 2.00000
20 -6.9430 2.00000
21 -6.6800 2.00000
22 -6.5880 2.00000
23 -6.3337 2.00036
24 -6.0999 2.03617
25 -5.9113 1.96262
26 -0.1512 0.00000
27 0.0742 0.00000
28 0.3393 0.00000
29 0.6181 0.00000
30 0.6922 0.00000
31 1.3305 0.00000
32 1.3622 0.00000
33 1.5078 0.00000
34 1.5483 0.00000
35 1.8199 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1796 2.00000
2 -23.9489 2.00000
3 -23.6342 2.00000
4 -23.3224 2.00000
5 -14.0607 2.00000
6 -13.4114 2.00000
7 -12.4459 2.00000
8 -11.4328 2.00000
9 -10.5800 2.00000
10 -9.7448 2.00000
11 -9.6594 2.00000
12 -9.2671 2.00000
13 -8.8571 2.00000
14 -8.7834 2.00000
15 -8.4251 2.00000
16 -8.0240 2.00000
17 -7.8945 2.00000
18 -7.7888 2.00000
19 -7.1965 2.00000
20 -6.9455 2.00000
21 -6.6825 2.00000
22 -6.5874 2.00000
23 -6.3349 2.00035
24 -6.0998 2.03620
25 -5.9144 1.97126
26 -0.0641 0.00000
27 0.2642 0.00000
28 0.3322 0.00000
29 0.5549 0.00000
30 0.7916 0.00000
31 0.9525 0.00000
32 1.2237 0.00000
33 1.3763 0.00000
34 1.5612 0.00000
35 1.6803 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1796 2.00000
2 -23.9489 2.00000
3 -23.6344 2.00000
4 -23.3222 2.00000
5 -14.0602 2.00000
6 -13.4116 2.00000
7 -12.4470 2.00000
8 -11.4337 2.00000
9 -10.5748 2.00000
10 -9.7437 2.00000
11 -9.6684 2.00000
12 -9.2659 2.00000
13 -8.8510 2.00000
14 -8.7834 2.00000
15 -8.4282 2.00000
16 -8.0289 2.00000
17 -7.8914 2.00000
18 -7.7926 2.00000
19 -7.1948 2.00000
20 -6.9398 2.00000
21 -6.6820 2.00000
22 -6.5894 2.00000
23 -6.3352 2.00035
24 -6.0990 2.03653
25 -5.9089 1.95587
26 -0.1118 0.00000
27 0.1136 0.00000
28 0.5482 0.00000
29 0.5690 0.00000
30 0.6047 0.00000
31 1.0291 0.00000
32 1.3376 0.00000
33 1.3970 0.00000
34 1.5004 0.00000
35 1.7406 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1797 2.00000
2 -23.9489 2.00000
3 -23.6344 2.00000
4 -23.3222 2.00000
5 -14.0608 2.00000
6 -13.4113 2.00000
7 -12.4457 2.00000
8 -11.4336 2.00000
9 -10.5793 2.00000
10 -9.7460 2.00000
11 -9.6605 2.00000
12 -9.2667 2.00000
13 -8.8547 2.00000
14 -8.7829 2.00000
15 -8.4254 2.00000
16 -8.0216 2.00000
17 -7.8976 2.00000
18 -7.7916 2.00000
19 -7.1944 2.00000
20 -6.9442 2.00000
21 -6.6804 2.00000
22 -6.5886 2.00000
23 -6.3350 2.00035
24 -6.1000 2.03610
25 -5.9124 1.96587
26 -0.1563 0.00000
27 0.0973 0.00000
28 0.5404 0.00000
29 0.6040 0.00000
30 0.7299 0.00000
31 0.9448 0.00000
32 1.3374 0.00000
33 1.4960 0.00000
34 1.5925 0.00000
35 1.6737 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1795 2.00000
2 -23.9489 2.00000
3 -23.6343 2.00000
4 -23.3223 2.00000
5 -14.0602 2.00000
6 -13.4116 2.00000
7 -12.4473 2.00000
8 -11.4327 2.00000
9 -10.5752 2.00000
10 -9.7427 2.00000
11 -9.6672 2.00000
12 -9.2664 2.00000
13 -8.8535 2.00000
14 -8.7838 2.00000
15 -8.4279 2.00000
16 -8.0314 2.00000
17 -7.8882 2.00000
18 -7.7900 2.00000
19 -7.1965 2.00000
20 -6.9413 2.00000
21 -6.6839 2.00000
22 -6.5878 2.00000
23 -6.3358 2.00034
24 -6.0981 2.03692
25 -5.9109 1.96154
26 -0.0059 0.00000
27 0.2384 0.00000
28 0.4544 0.00000
29 0.6241 0.00000
30 0.7168 0.00000
31 0.9742 0.00000
32 1.2013 0.00000
33 1.2761 0.00000
34 1.4302 0.00000
35 1.4577 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1796 2.00000
2 -23.9488 2.00000
3 -23.6344 2.00000
4 -23.3222 2.00000
5 -14.0602 2.00000
6 -13.4116 2.00000
7 -12.4471 2.00000
8 -11.4336 2.00000
9 -10.5747 2.00000
10 -9.7438 2.00000
11 -9.6683 2.00000
12 -9.2660 2.00000
13 -8.8510 2.00000
14 -8.7833 2.00000
15 -8.4283 2.00000
16 -8.0288 2.00000
17 -7.8913 2.00000
18 -7.7926 2.00000
19 -7.1943 2.00000
20 -6.9401 2.00000
21 -6.6816 2.00000
22 -6.5894 2.00000
23 -6.3357 2.00034
24 -6.0985 2.03676
25 -5.9090 1.95609
26 -0.1188 0.00000
27 0.1196 0.00000
28 0.5596 0.00000
29 0.7087 0.00000
30 0.8134 0.00000
31 1.0057 0.00000
32 1.0829 0.00000
33 1.3127 0.00000
34 1.4300 0.00000
35 1.5448 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1795 2.00000
2 -23.9489 2.00000
3 -23.6343 2.00000
4 -23.3224 2.00000
5 -14.0608 2.00000
6 -13.4114 2.00000
7 -12.4459 2.00000
8 -11.4327 2.00000
9 -10.5798 2.00000
10 -9.7449 2.00000
11 -9.6595 2.00000
12 -9.2671 2.00000
13 -8.8570 2.00000
14 -8.7834 2.00000
15 -8.4253 2.00000
16 -8.0239 2.00000
17 -7.8944 2.00000
18 -7.7887 2.00000
19 -7.1959 2.00000
20 -6.9460 2.00000
21 -6.6825 2.00000
22 -6.5872 2.00000
23 -6.3356 2.00034
24 -6.0990 2.03655
25 -5.9142 1.97079
26 -0.0663 0.00000
27 0.2304 0.00000
28 0.4891 0.00000
29 0.5842 0.00000
30 0.8815 0.00000
31 0.9954 0.00000
32 1.0877 0.00000
33 1.2725 0.00000
34 1.4939 0.00000
35 1.5876 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1791 2.00000
2 -23.9484 2.00000
3 -23.6339 2.00000
4 -23.3220 2.00000
5 -14.0600 2.00000
6 -13.4114 2.00000
7 -12.4471 2.00000
8 -11.4322 2.00000
9 -10.5749 2.00000
10 -9.7425 2.00000
11 -9.6668 2.00000
12 -9.2661 2.00000
13 -8.8532 2.00000
14 -8.7835 2.00000
15 -8.4277 2.00000
16 -8.0311 2.00000
17 -7.8877 2.00000
18 -7.7894 2.00000
19 -7.1955 2.00000
20 -6.9410 2.00000
21 -6.6830 2.00000
22 -6.5871 2.00000
23 -6.3359 2.00034
24 -6.0969 2.03747
25 -5.9105 1.96048
26 -0.0051 0.00000
27 0.2113 0.00000
28 0.4830 0.00000
29 0.7386 0.00000
30 0.9017 0.00000
31 1.0239 0.00000
32 1.1069 0.00000
33 1.2241 0.00000
34 1.2781 0.00000
35 1.5629 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
13.688 -16.772 -0.040 -0.023 0.005 0.050 0.029 -0.006
-16.772 20.581 0.051 0.029 -0.006 -0.064 -0.037 0.007
-0.040 0.051 -10.268 0.010 -0.052 12.686 -0.013 0.070
-0.023 0.029 0.010 -10.249 0.046 -0.013 12.660 -0.061
0.005 -0.006 -0.052 0.046 -10.360 0.070 -0.061 12.809
0.050 -0.064 12.686 -0.013 0.070 -15.594 0.018 -0.094
0.029 -0.037 -0.013 12.660 -0.061 0.018 -15.559 0.082
-0.006 0.007 0.070 -0.061 12.809 -0.094 0.082 -15.760
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.144 0.079 -0.013 0.058 0.032 -0.006
0.573 0.140 0.130 0.076 -0.017 0.026 0.015 -0.003
0.144 0.130 2.290 -0.026 0.108 0.292 -0.014 0.072
0.079 0.076 -0.026 2.258 -0.087 -0.014 0.267 -0.063
-0.013 -0.017 0.108 -0.087 2.468 0.072 -0.063 0.418
0.058 0.026 0.292 -0.014 0.072 0.042 -0.005 0.020
0.032 0.015 -0.014 0.267 -0.063 -0.005 0.036 -0.017
-0.006 -0.003 0.072 -0.063 0.418 0.020 -0.017 0.079
------------------------ 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 564.84157 1044.61882 -674.97357 -37.38928 -98.67955 -425.87693
Hartree 1245.93305 1457.26820 201.48303 -40.96819 -55.40366 -293.43277
E(xc) -203.80679 -203.15454 -204.18722 0.08109 -0.11059 -0.33942
Local -2390.80855 -3053.79465 -120.51422 84.56979 146.82262 704.85545
n-local 16.60032 16.11395 16.89002 0.89382 -1.60963 -0.37521
augment 7.24969 6.45615 7.89403 -0.52834 0.60459 0.68248
Kinetic 747.75709 721.17060 762.02517 -7.10576 8.62855 14.59191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7005631 -3.7884155 -3.8497049 -0.4468701 0.2523288 0.1055136
in kB -7.5311356 -6.0697134 -6.1679100 -0.7159652 0.4042755 0.1690516
external PRESSURE = -6.5895863 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
-----------------------------------------------------------------------------------------------
-.506E+02 0.179E+03 0.786E+02 0.525E+02 -.195E+03 -.881E+02 -.227E+01 0.162E+02 0.960E+01 0.273E-04 -.226E-02 -.689E-03
-.831E+02 -.722E+02 -.217E+02 0.741E+02 0.721E+02 0.385E+02 0.890E+01 0.354E+00 -.169E+02 0.156E-02 -.225E-02 -.136E-02
0.886E+02 0.645E+02 -.135E+03 -.915E+02 -.674E+02 0.147E+03 0.288E+01 0.320E+01 -.116E+02 0.604E-03 -.414E-02 -.825E-03
0.166E+03 -.104E+03 0.897E+02 -.203E+03 0.975E+02 -.995E+02 0.382E+02 0.718E+01 0.967E+01 -.681E-03 -.611E-03 -.177E-02
0.832E+02 0.156E+03 -.369E+01 -.859E+02 -.159E+03 0.394E+01 0.285E+01 0.296E+01 -.362E+00 -.365E-03 -.128E-02 -.143E-03
-.161E+03 0.642E+02 0.542E+02 0.164E+03 -.644E+02 -.555E+02 -.265E+01 0.446E+00 0.129E+01 0.766E-03 -.203E-02 -.422E-03
0.420E+02 -.752E+02 -.144E+03 -.420E+02 0.782E+02 0.146E+03 0.315E+00 -.311E+01 -.186E+01 -.638E-04 -.179E-02 -.116E-02
-.445E+02 -.145E+03 0.602E+02 0.450E+02 0.147E+03 -.613E+02 -.480E+00 -.263E+01 0.104E+01 0.499E-03 0.806E-03 -.739E-03
0.420E+01 0.413E+02 -.314E+02 -.392E+01 -.437E+02 0.336E+02 -.241E+00 0.239E+01 -.212E+01 0.318E-04 0.340E-05 -.145E-03
0.364E+02 0.251E+02 0.311E+02 -.386E+02 -.258E+02 -.335E+02 0.219E+01 0.727E+00 0.220E+01 0.130E-03 -.173E-03 0.115E-04
-.255E+02 0.103E+02 0.479E+02 0.265E+02 -.105E+02 -.510E+02 -.890E+00 0.105E+00 0.304E+01 0.341E-04 -.310E-03 0.454E-05
-.424E+02 0.172E+02 -.238E+02 0.446E+02 -.180E+02 0.258E+02 -.228E+01 0.723E+00 -.205E+01 0.825E-05 -.281E-03 -.108E-03
0.343E+02 -.727E+01 -.408E+02 -.364E+02 0.734E+01 0.427E+02 0.232E+01 0.281E-01 -.210E+01 -.243E-03 -.253E-03 0.112E-03
-.215E+02 -.294E+02 -.363E+02 0.234E+02 0.305E+02 0.371E+02 -.245E+01 -.145E+01 -.803E+00 0.281E-03 0.881E-04 0.435E-04
0.480E+01 -.370E+02 -.164E+02 -.633E+01 0.385E+02 0.181E+02 0.169E+01 -.154E+01 -.198E+01 0.750E-04 0.453E-03 -.112E-03
0.474E+01 -.170E+02 0.435E+02 -.574E+01 0.172E+02 -.460E+02 0.994E+00 -.223E+00 0.281E+01 0.376E-04 0.920E-04 -.132E-03
-.359E+02 -.246E+02 0.617E+01 0.387E+02 0.256E+02 -.611E+01 -.292E+01 -.106E+01 0.434E-01 0.637E-04 0.129E-03 -.928E-04
-.398E+02 -.654E+02 0.488E+02 0.445E+02 0.694E+02 -.520E+02 -.533E+01 -.442E+01 0.341E+01 -.199E-03 0.872E-05 -.167E-03
-----------------------------------------------------------------------------------------------
-.408E+02 -.199E+02 0.669E+01 0.426E-13 -.426E-13 0.142E-13 0.408E+02 0.199E+02 -.666E+01 0.257E-02 -.138E-01 -.769E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74252 2.43982 4.89048 -0.441167 -0.156257 0.148055
5.58623 4.98406 4.97609 -0.034805 0.268982 -0.037403
2.80824 3.62333 6.40429 -0.041464 0.309082 0.064776
1.88808 5.95895 5.24405 0.682318 0.322905 -0.125511
3.26772 2.26626 5.62687 0.186119 0.057351 -0.110893
6.02019 3.42794 4.67564 0.230458 0.244967 -0.015659
2.44298 5.22200 6.63120 0.240156 -0.084510 0.179364
5.63034 6.54286 4.42838 0.029641 -0.049097 -0.083255
3.38356 1.16131 6.61021 0.040447 -0.015131 0.094840
2.25597 1.92563 4.59429 0.022252 0.011658 -0.115961
6.44540 3.36766 3.25223 0.083359 -0.185673 -0.031745
7.10372 3.07294 5.64254 -0.074423 -0.057791 -0.129255
1.33111 5.21903 7.63690 0.213341 0.101491 -0.190515
3.70074 5.97270 7.05621 -0.530824 -0.370261 0.024842
4.75944 7.31774 5.38300 0.155750 0.017018 -0.270454
5.10594 6.65002 3.01390 -0.005978 -0.056861 0.298755
7.03543 7.05831 4.41690 -0.112181 0.025995 0.099327
2.59326 6.51463 4.82739 -0.642999 -0.383867 0.200693
-----------------------------------------------------------------------------------
total drift: -0.013857 0.010048 0.018134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2886514142 eV
energy without entropy= -90.3093436801 energy(sigma->0) = -90.29554884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.214
2 1.235 2.972 0.005 4.212
3 1.232 2.980 0.004 4.217
4 1.250 2.922 0.011 4.182
5 0.670 0.954 0.307 1.931
6 0.672 0.962 0.312 1.946
7 0.671 0.939 0.286 1.896
8 0.686 0.968 0.199 1.852
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.148 0.001 0.000 0.149
15 0.149 0.001 0.000 0.150
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.15 15.68 1.13 25.97
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.409
User time (sec): 159.565
System time (sec): 0.844
Elapsed time (sec): 160.599
Maximum memory used (kb): 892704.
Average memory used (kb): N/A
Minor page faults: 151198
Major page faults: 0
Voluntary context switches: 4077