iterations/neb0_image06_iter263_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 08:46:52
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 0.472 0.244 0.491- 6 1.63 5 1.64
2 0.580 0.486 0.509- 6 1.64 8 1.65
3 0.273 0.354 0.637- 5 1.64 7 1.64
4 0.327 0.578 0.506- 7 1.66 8 1.75
5 0.327 0.219 0.562- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.609 0.330 0.467- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.280 0.518 0.653- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.491 0.614 0.454- 16 1.49 17 1.52 2 1.65 4 1.75
9 0.339 0.113 0.667- 5 1.49
10 0.231 0.181 0.453- 5 1.50
11 0.645 0.327 0.324- 6 1.48
12 0.717 0.279 0.555- 6 1.49
13 0.145 0.554 0.709- 7 1.50
14 0.383 0.569 0.747- 7 1.49
15 0.393 0.800 0.516-
16 0.474 0.625 0.307- 8 1.49
17 0.594 0.722 0.484- 8 1.52
18 0.330 0.759 0.490-
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)
0.472376100 0.243528710 0.491388950
0.579755790 0.486439530 0.508765900
0.272957710 0.354153210 0.637374910
0.327372820 0.578292560 0.506119370
0.326634190 0.218880880 0.562066660
0.608643010 0.330271630 0.467046350
0.279628910 0.517520580 0.652763070
0.491059860 0.614418520 0.454343490
0.339191070 0.113059270 0.666731170
0.231456520 0.181289380 0.453056330
0.644636140 0.326654370 0.323620690
0.716929860 0.279418830 0.555032940
0.145489490 0.554458830 0.709241070
0.382974960 0.568635310 0.747322580
0.392798270 0.799714670 0.515824730
0.474164550 0.624820730 0.306852000
0.594194580 0.721947630 0.483903650
0.329822180 0.759013440 0.489604410
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)
0.47237610 0.24352871 0.49138895
0.57975579 0.48643953 0.50876590
0.27295771 0.35415321 0.63737491
0.32737282 0.57829256 0.50611937
0.32663419 0.21888088 0.56206666
0.60864301 0.33027163 0.46704635
0.27962891 0.51752058 0.65276307
0.49105986 0.61441852 0.45434349
0.33919107 0.11305927 0.66673117
0.23145652 0.18128938 0.45305633
0.64463614 0.32665437 0.32362069
0.71692986 0.27941883 0.55503294
0.14548949 0.55445883 0.70924107
0.38297496 0.56863531 0.74732258
0.39279827 0.79971467 0.51582473
0.47416455 0.62482073 0.30685200
0.59419458 0.72194763 0.48390365
0.32982218 0.75901344 0.48960441
position of ions in cartesian coordinates (Angst):
4.72376100 2.43528710 4.91388950
5.79755790 4.86439530 5.08765900
2.72957710 3.54153210 6.37374910
3.27372820 5.78292560 5.06119370
3.26634190 2.18880880 5.62066660
6.08643010 3.30271630 4.67046350
2.79628910 5.17520580 6.52763070
4.91059860 6.14418520 4.54343490
3.39191070 1.13059270 6.66731170
2.31456520 1.81289380 4.53056330
6.44636140 3.26654370 3.23620690
7.16929860 2.79418830 5.55032940
1.45489490 5.54458830 7.09241070
3.82974960 5.68635310 7.47322580
3.92798270 7.99714670 5.15824730
4.74164550 6.24820730 3.06852000
5.94194580 7.21947630 4.83903650
3.29822180 7.59013440 4.89604410
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3734475E+03 (-0.1431355E+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 = 1168.44468798
-Hartree energ DENC = -2961.58866024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50303239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00066624
eigenvalues EBANDS = -266.63702936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.44751501 eV
energy without entropy = 373.44684877 energy(sigma->0) = 373.44729293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3682257E+03 (-0.3559130E+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 = 1168.44468798
-Hartree energ DENC = -2961.58866024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50303239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00358455
eigenvalues EBANDS = -634.86561995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.22184274 eV
energy without entropy = 5.21825818 energy(sigma->0) = 5.22064788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002591E+03 (-0.9986761E+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 = 1168.44468798
-Hartree energ DENC = -2961.58866024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50303239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02213395
eigenvalues EBANDS = -735.14329237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.03728029 eV
energy without entropy = -95.05941424 energy(sigma->0) = -95.04465827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4651985E+01 (-0.4638155E+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 = 1168.44468798
-Hartree energ DENC = -2961.58866024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50303239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03190216
eigenvalues EBANDS = -739.80504568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68926540 eV
energy without entropy = -99.72116755 energy(sigma->0) = -99.69989945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9677830E-01 (-0.9673468E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6824495 magnetization
Broyden mixing:
rms(total) = 0.22360E+01 rms(broyden)= 0.22351E+01
rms(prec ) = 0.27386E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -2961.58866024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50303239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03164758
eigenvalues EBANDS = -739.90156940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.78604369 eV
energy without entropy = -99.81769127 energy(sigma->0) = -99.79659289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8502449E+01 (-0.3007837E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1136595 magnetization
Broyden mixing:
rms(total) = 0.11681E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
1.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3062.71651184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15400061
PAW double counting = 3112.58019664 -3050.91776682
entropy T*S EENTRO = 0.01577422
eigenvalues EBANDS = -635.47912620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28359421 eV
energy without entropy = -91.29936843 energy(sigma->0) = -91.28885228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8053630E+00 (-0.1738274E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0241806 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1217 1.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3088.92472494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20892716
PAW double counting = 4757.74405184 -4696.18642717
entropy T*S EENTRO = 0.01441354
eigenvalues EBANDS = -610.41431083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47823122 eV
energy without entropy = -90.49264476 energy(sigma->0) = -90.48303573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3718481E+00 (-0.5456658E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0472037 magnetization
Broyden mixing:
rms(total) = 0.16938E+00 rms(broyden)= 0.16937E+00
rms(prec ) = 0.23113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.1815 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3104.30191867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41451176
PAW double counting = 5465.66545751 -5404.09665759
entropy T*S EENTRO = 0.01320718
eigenvalues EBANDS = -595.88082247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10638312 eV
energy without entropy = -90.11959030 energy(sigma->0) = -90.11078551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9171762E-01 (-0.1301353E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0475202 magnetization
Broyden mixing:
rms(total) = 0.43362E-01 rms(broyden)= 0.43343E-01
rms(prec ) = 0.87604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.3668 1.0821 1.0821 1.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3120.92899841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42596796
PAW double counting = 5760.74505792 -5699.23032394
entropy T*S EENTRO = 0.01318814
eigenvalues EBANDS = -580.11939635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01466550 eV
energy without entropy = -90.02785364 energy(sigma->0) = -90.01906155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9748832E-02 (-0.3356951E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0393445 magnetization
Broyden mixing:
rms(total) = 0.28845E-01 rms(broyden)= 0.28836E-01
rms(prec ) = 0.55965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
2.5103 2.5103 0.9740 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3129.22710985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75036853
PAW double counting = 5776.35605831 -5714.85156689
entropy T*S EENTRO = 0.01332183
eigenvalues EBANDS = -572.12582778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00491667 eV
energy without entropy = -90.01823850 energy(sigma->0) = -90.00935728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4195884E-02 (-0.1312951E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0468858 magnetization
Broyden mixing:
rms(total) = 0.19372E-01 rms(broyden)= 0.19362E-01
rms(prec ) = 0.34648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.5981 2.1623 1.0826 1.0826 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3132.39941522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73187101
PAW double counting = 5693.83575884 -5632.28725074
entropy T*S EENTRO = 0.01329972
eigenvalues EBANDS = -568.98321535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00911255 eV
energy without entropy = -90.02241227 energy(sigma->0) = -90.01354579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.8946266E-03 (-0.3898126E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0424096 magnetization
Broyden mixing:
rms(total) = 0.98860E-02 rms(broyden)= 0.98813E-02
rms(prec ) = 0.23242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
2.9685 2.5042 1.3385 1.3385 0.9329 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3134.57374657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82855356
PAW double counting = 5721.54892300 -5660.01026288
entropy T*S EENTRO = 0.01336869
eigenvalues EBANDS = -566.89668216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01000718 eV
energy without entropy = -90.02337587 energy(sigma->0) = -90.01446341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4696756E-02 (-0.3769280E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0435065 magnetization
Broyden mixing:
rms(total) = 0.96533E-02 rms(broyden)= 0.96470E-02
rms(prec ) = 0.15470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
3.2968 2.2859 2.2859 1.1310 1.1310 0.9413 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3136.48004622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82996180
PAW double counting = 5706.66713328 -5645.11173527
entropy T*S EENTRO = 0.01341505
eigenvalues EBANDS = -565.01327175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01470393 eV
energy without entropy = -90.02811899 energy(sigma->0) = -90.01917562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1550624E-02 (-0.4943314E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0430222 magnetization
Broyden mixing:
rms(total) = 0.52922E-02 rms(broyden)= 0.52915E-02
rms(prec ) = 0.96024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7411
4.4631 2.6433 2.1497 0.9757 0.9757 1.1085 1.1085 1.1227 1.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.25737661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84981326
PAW double counting = 5712.78623330 -5651.23308704
entropy T*S EENTRO = 0.01338442
eigenvalues EBANDS = -564.25506107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01625456 eV
energy without entropy = -90.02963898 energy(sigma->0) = -90.02071603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3240984E-02 (-0.1218757E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0423755 magnetization
Broyden mixing:
rms(total) = 0.44278E-02 rms(broyden)= 0.44220E-02
rms(prec ) = 0.67182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
5.6818 2.7769 2.2333 1.6200 1.0952 1.0952 0.9376 0.9376 1.0514 1.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.83057381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85089393
PAW double counting = 5713.78958671 -5652.23807110
entropy T*S EENTRO = 0.01336058
eigenvalues EBANDS = -563.68453103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01949554 eV
energy without entropy = -90.03285612 energy(sigma->0) = -90.02394907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 925
total energy-change (2. order) :-0.1828100E-02 (-0.3153990E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0420782 magnetization
Broyden mixing:
rms(total) = 0.22020E-02 rms(broyden)= 0.22011E-02
rms(prec ) = 0.33147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
6.2006 2.7831 2.5001 1.8125 1.0539 1.0539 1.0881 1.0881 1.0169 1.0169
0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3138.01569025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85190668
PAW double counting = 5716.31473444 -5654.76383855
entropy T*S EENTRO = 0.01338863
eigenvalues EBANDS = -563.50166376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02132364 eV
energy without entropy = -90.03471227 energy(sigma->0) = -90.02578652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9159137E-03 (-0.1435495E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0423745 magnetization
Broyden mixing:
rms(total) = 0.13097E-02 rms(broyden)= 0.13085E-02
rms(prec ) = 0.19864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
7.0377 3.2996 2.5836 2.0921 1.0376 1.0376 1.3407 1.1076 1.1076 0.9714
0.9714 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3138.01632350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84891100
PAW double counting = 5715.63578245 -5654.08480533
entropy T*S EENTRO = 0.01339101
eigenvalues EBANDS = -563.49903437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02223955 eV
energy without entropy = -90.03563056 energy(sigma->0) = -90.02670322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.5015029E-03 (-0.6075226E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0426728 magnetization
Broyden mixing:
rms(total) = 0.12624E-02 rms(broyden)= 0.12620E-02
rms(prec ) = 0.16511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
7.3306 3.8643 2.6620 2.1678 1.6380 1.0518 1.0518 1.0820 1.0820 0.9101
0.9101 1.0024 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.92695039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84318969
PAW double counting = 5713.78616204 -5652.23457415
entropy T*S EENTRO = 0.01338897
eigenvalues EBANDS = -563.58379639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02274106 eV
energy without entropy = -90.03613003 energy(sigma->0) = -90.02720405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1297978E-03 (-0.1320378E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0426553 magnetization
Broyden mixing:
rms(total) = 0.54967E-03 rms(broyden)= 0.54946E-03
rms(prec ) = 0.72197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9966
7.6637 4.0301 2.6828 2.3158 1.6476 1.0629 1.0629 1.2197 1.2197 1.1006
1.1006 0.9200 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.92528661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84333017
PAW double counting = 5714.08531573 -5652.53402086
entropy T*S EENTRO = 0.01338374
eigenvalues EBANDS = -563.58543220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02287086 eV
energy without entropy = -90.03625459 energy(sigma->0) = -90.02733210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.8096474E-04 (-0.2903762E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0425260 magnetization
Broyden mixing:
rms(total) = 0.61531E-03 rms(broyden)= 0.61462E-03
rms(prec ) = 0.79193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
7.7849 4.4892 2.7074 2.5611 1.7926 1.0811 1.0811 1.3880 1.1151 1.1151
1.0271 1.0271 0.9288 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.92753138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84387810
PAW double counting = 5714.57546466 -5653.02435533
entropy T*S EENTRO = 0.01338236
eigenvalues EBANDS = -563.58362942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02295182 eV
energy without entropy = -90.03633418 energy(sigma->0) = -90.02741261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2045805E-04 (-0.3172099E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0425242 magnetization
Broyden mixing:
rms(total) = 0.32459E-03 rms(broyden)= 0.32456E-03
rms(prec ) = 0.41555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
7.9026 4.7621 2.7810 2.7200 1.9438 1.5045 1.2077 1.2077 1.0791 1.0791
1.1088 1.1088 0.9618 0.9618 0.9310 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.91688310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84337118
PAW double counting = 5714.46572454 -5652.91450675
entropy T*S EENTRO = 0.01338425
eigenvalues EBANDS = -563.59390157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02297228 eV
energy without entropy = -90.03635653 energy(sigma->0) = -90.02743369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1180486E-04 (-0.5134933E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0425364 magnetization
Broyden mixing:
rms(total) = 0.14215E-03 rms(broyden)= 0.14165E-03
rms(prec ) = 0.18216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
7.9905 4.9677 3.0803 2.6966 2.1342 1.8153 1.1458 1.1458 1.0629 1.0629
1.1051 1.1051 1.0281 1.0281 0.9266 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.91875317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84347007
PAW double counting = 5714.43819028 -5652.88695212
entropy T*S EENTRO = 0.01338496
eigenvalues EBANDS = -563.59216329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02298408 eV
energy without entropy = -90.03636904 energy(sigma->0) = -90.02744574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2980887E-05 (-0.9342836E-07)
number of electron 49.9999981 magnetization
augmentation part 2.0425364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.44468798
-Hartree energ DENC = -3137.92204257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84361060
PAW double counting = 5714.43765983 -5652.88644257
entropy T*S EENTRO = 0.01338465
eigenvalues EBANDS = -563.58899618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02298706 eV
energy without entropy = -90.03637172 energy(sigma->0) = -90.02744861
--------------------------------------------------------------------------------------------------------
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 -79.6739 2 -79.6353 3 -79.6351 4 -79.5024 5 -93.1004
6 -93.0765 7 -93.1273 8 -93.4614 9 -39.5986 10 -39.5728
11 -39.7326 12 -39.6934 13 -39.7435 14 -39.5698 15 -40.6314
16 -39.7015 17 -39.6935 18 -40.9981
E-fermi : -5.6516 XC(G=0): -2.5631 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.7372 2.00000
3 -23.6443 2.00000
4 -23.0875 2.00000
5 -14.1793 2.00000
6 -13.0406 2.00000
7 -12.9452 2.00000
8 -11.1868 2.00000
9 -10.6246 2.00000
10 -9.9805 2.00000
11 -9.6594 2.00000
12 -9.2907 2.00000
13 -9.1540 2.00000
14 -8.7864 2.00000
15 -8.6021 2.00000
16 -8.3572 2.00000
17 -8.0352 2.00000
18 -7.5390 2.00000
19 -7.3208 2.00000
20 -7.0391 2.00000
21 -6.8493 2.00000
22 -6.3127 2.00003
23 -6.1965 2.00080
24 -6.1291 2.00377
25 -5.8092 1.97398
26 -0.0928 0.00000
27 0.1779 0.00000
28 0.4231 0.00000
29 0.5279 0.00000
30 0.6913 0.00000
31 1.0608 0.00000
32 1.3944 0.00000
33 1.4827 0.00000
34 1.6230 0.00000
35 1.6489 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2719 2.00000
2 -23.7377 2.00000
3 -23.6447 2.00000
4 -23.0879 2.00000
5 -14.1795 2.00000
6 -13.0409 2.00000
7 -12.9456 2.00000
8 -11.1871 2.00000
9 -10.6248 2.00000
10 -9.9799 2.00000
11 -9.6598 2.00000
12 -9.2904 2.00000
13 -9.1585 2.00000
14 -8.7870 2.00000
15 -8.6027 2.00000
16 -8.3560 2.00000
17 -8.0352 2.00000
18 -7.5396 2.00000
19 -7.3215 2.00000
20 -7.0407 2.00000
21 -6.8494 2.00000
22 -6.3126 2.00003
23 -6.1977 2.00078
24 -6.1302 2.00369
25 -5.8126 1.98272
26 -0.0705 0.00000
27 0.2163 0.00000
28 0.4481 0.00000
29 0.6478 0.00000
30 0.6994 0.00000
31 1.0195 0.00000
32 1.2249 0.00000
33 1.4301 0.00000
34 1.5814 0.00000
35 1.7172 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2720 2.00000
2 -23.7376 2.00000
3 -23.6448 2.00000
4 -23.0879 2.00000
5 -14.1775 2.00000
6 -13.0428 2.00000
7 -12.9498 2.00000
8 -11.1760 2.00000
9 -10.6135 2.00000
10 -10.0076 2.00000
11 -9.6626 2.00000
12 -9.3049 2.00000
13 -9.1514 2.00000
14 -8.7857 2.00000
15 -8.6006 2.00000
16 -8.3192 2.00000
17 -8.0448 2.00000
18 -7.5411 2.00000
19 -7.3225 2.00000
20 -7.0417 2.00000
21 -6.8396 2.00000
22 -6.3273 2.00002
23 -6.2039 2.00067
24 -6.1213 2.00444
25 -5.8232 2.00686
26 0.0183 0.00000
27 0.2103 0.00000
28 0.4229 0.00000
29 0.5061 0.00000
30 0.9396 0.00000
31 1.0009 0.00000
32 1.1268 0.00000
33 1.3068 0.00000
34 1.6550 0.00000
35 1.7618 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2720 2.00000
2 -23.7376 2.00000
3 -23.6447 2.00000
4 -23.0879 2.00000
5 -14.1795 2.00000
6 -13.0409 2.00000
7 -12.9456 2.00000
8 -11.1872 2.00000
9 -10.6251 2.00000
10 -9.9808 2.00000
11 -9.6599 2.00000
12 -9.2910 2.00000
13 -9.1544 2.00000
14 -8.7867 2.00000
15 -8.6028 2.00000
16 -8.3578 2.00000
17 -8.0357 2.00000
18 -7.5400 2.00000
19 -7.3211 2.00000
20 -7.0401 2.00000
21 -6.8497 2.00000
22 -6.3140 2.00003
23 -6.1967 2.00080
24 -6.1303 2.00367
25 -5.8112 1.97928
26 -0.0373 0.00000
27 0.1739 0.00000
28 0.5010 0.00000
29 0.5942 0.00000
30 0.6801 0.00000
31 0.8066 0.00000
32 1.3204 0.00000
33 1.4193 0.00000
34 1.6071 0.00000
35 1.7524 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2719 2.00000
2 -23.7376 2.00000
3 -23.6447 2.00000
4 -23.0880 2.00000
5 -14.1775 2.00000
6 -13.0428 2.00000
7 -12.9499 2.00000
8 -11.1757 2.00000
9 -10.6131 2.00000
10 -10.0065 2.00000
11 -9.6627 2.00000
12 -9.3043 2.00000
13 -9.1554 2.00000
14 -8.7858 2.00000
15 -8.6007 2.00000
16 -8.3176 2.00000
17 -8.0439 2.00000
18 -7.5411 2.00000
19 -7.3222 2.00000
20 -7.0422 2.00000
21 -6.8393 2.00000
22 -6.3265 2.00002
23 -6.2044 2.00066
24 -6.1213 2.00443
25 -5.8257 2.01206
26 0.0209 0.00000
27 0.2801 0.00000
28 0.4384 0.00000
29 0.6392 0.00000
30 0.8753 0.00000
31 1.0807 0.00000
32 1.1557 0.00000
33 1.3461 0.00000
34 1.4832 0.00000
35 1.5841 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2719 2.00000
2 -23.7375 2.00000
3 -23.6448 2.00000
4 -23.0880 2.00000
5 -14.1774 2.00000
6 -13.0429 2.00000
7 -12.9499 2.00000
8 -11.1758 2.00000
9 -10.6135 2.00000
10 -10.0074 2.00000
11 -9.6628 2.00000
12 -9.3048 2.00000
13 -9.1513 2.00000
14 -8.7856 2.00000
15 -8.6008 2.00000
16 -8.3192 2.00000
17 -8.0447 2.00000
18 -7.5411 2.00000
19 -7.3221 2.00000
20 -7.0415 2.00000
21 -6.8394 2.00000
22 -6.3281 2.00002
23 -6.2031 2.00068
24 -6.1218 2.00439
25 -5.8239 2.00837
26 0.0374 0.00000
27 0.2059 0.00000
28 0.4992 0.00000
29 0.6220 0.00000
30 0.8350 0.00000
31 0.9775 0.00000
32 1.1419 0.00000
33 1.3208 0.00000
34 1.5623 0.00000
35 1.6000 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2719 2.00000
2 -23.7376 2.00000
3 -23.6447 2.00000
4 -23.0880 2.00000
5 -14.1795 2.00000
6 -13.0408 2.00000
7 -12.9457 2.00000
8 -11.1871 2.00000
9 -10.6247 2.00000
10 -9.9799 2.00000
11 -9.6600 2.00000
12 -9.2903 2.00000
13 -9.1583 2.00000
14 -8.7868 2.00000
15 -8.6028 2.00000
16 -8.3558 2.00000
17 -8.0350 2.00000
18 -7.5399 2.00000
19 -7.3207 2.00000
20 -7.0408 2.00000
21 -6.8494 2.00000
22 -6.3131 2.00003
23 -6.1971 2.00079
24 -6.1305 2.00366
25 -5.8138 1.98562
26 -0.0561 0.00000
27 0.2023 0.00000
28 0.5306 0.00000
29 0.6788 0.00000
30 0.8264 0.00000
31 0.9082 0.00000
32 1.2438 0.00000
33 1.3423 0.00000
34 1.4457 0.00000
35 1.7204 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2716 2.00000
2 -23.7372 2.00000
3 -23.6443 2.00000
4 -23.0876 2.00000
5 -14.1773 2.00000
6 -13.0427 2.00000
7 -12.9497 2.00000
8 -11.1753 2.00000
9 -10.6127 2.00000
10 -10.0062 2.00000
11 -9.6626 2.00000
12 -9.3038 2.00000
13 -9.1552 2.00000
14 -8.7853 2.00000
15 -8.6004 2.00000
16 -8.3172 2.00000
17 -8.0435 2.00000
18 -7.5403 2.00000
19 -7.3213 2.00000
20 -7.0416 2.00000
21 -6.8387 2.00000
22 -6.3266 2.00002
23 -6.2028 2.00068
24 -6.1214 2.00443
25 -5.8260 2.01260
26 0.0106 0.00000
27 0.2660 0.00000
28 0.5389 0.00000
29 0.6753 0.00000
30 0.9558 0.00000
31 1.0712 0.00000
32 1.2614 0.00000
33 1.3310 0.00000
34 1.3907 0.00000
35 1.5288 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
13.679 -16.761 -0.029 -0.022 0.003 0.037 0.028 -0.004
-16.761 20.566 0.037 0.028 -0.004 -0.047 -0.036 0.005
-0.029 0.037 -10.245 0.012 -0.052 12.654 -0.016 0.070
-0.022 0.028 0.012 -10.233 0.049 -0.016 12.638 -0.065
0.003 -0.004 -0.052 0.049 -10.352 0.070 -0.065 12.798
0.037 -0.047 12.654 -0.016 0.070 -15.548 0.021 -0.093
0.028 -0.036 -0.016 12.638 -0.065 0.021 -15.527 0.087
-0.004 0.005 0.070 -0.065 12.798 -0.093 0.087 -15.741
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.107 0.077 -0.013 0.043 0.031 -0.005
0.584 0.142 0.094 0.072 -0.011 0.019 0.014 -0.002
0.107 0.094 2.284 -0.030 0.109 0.285 -0.017 0.072
0.077 0.072 -0.030 2.270 -0.089 -0.017 0.271 -0.065
-0.013 -0.011 0.109 -0.089 2.502 0.072 -0.065 0.432
0.043 0.019 0.285 -0.017 0.072 0.040 -0.005 0.021
0.031 0.014 -0.017 0.271 -0.065 -0.005 0.037 -0.018
-0.005 -0.002 0.072 -0.065 0.432 0.021 -0.018 0.083
------------------------ 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 541.35230 1250.96362 -623.87340 -11.39505 -69.16599 -538.40911
Hartree 1161.07276 1697.62543 279.22530 -17.57397 -52.49099 -354.12414
E(xc) -204.08960 -203.65455 -204.92365 -0.01108 0.04017 -0.41021
Local -2274.23501 -3508.64539 -249.47173 29.55223 123.13931 878.68294
n-local 15.48558 13.54281 15.81072 1.63776 -1.11334 -0.04382
augment 7.07557 7.10184 7.90713 -0.21008 0.04047 0.45030
Kinetic 738.89025 737.19786 764.48566 -3.99409 -0.42372 14.76397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9150798 1.6646842 -3.3069310 -1.9942874 0.0259052 0.9099299
in kB -11.0791841 2.6671193 -5.2982898 -3.1952021 0.0415047 1.4578691
external PRESSURE = -4.5701182 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
-----------------------------------------------------------------------------------------------
-.504E+02 0.184E+03 0.782E+02 0.516E+02 -.196E+03 -.873E+02 -.124E+01 0.116E+02 0.902E+01 -.945E-05 -.123E-03 0.305E-04
-.194E+03 -.704E+02 -.414E+02 0.207E+03 0.769E+02 0.598E+02 -.123E+02 -.653E+01 -.185E+02 -.183E-03 0.424E-04 -.155E-03
0.157E+03 0.747E+02 -.142E+03 -.169E+03 -.799E+02 0.154E+03 0.123E+02 0.524E+01 -.111E+02 0.110E-03 -.209E-05 -.419E-04
0.145E+03 -.119E+03 0.987E+02 -.159E+03 0.123E+03 -.119E+03 0.160E+02 -.457E+01 0.202E+02 0.152E-04 0.318E-03 -.204E-03
0.923E+02 0.165E+03 -.802E+01 -.939E+02 -.167E+03 0.798E+01 0.151E+01 0.240E+01 0.730E-02 -.122E-03 -.371E-03 0.767E-06
-.172E+03 0.789E+02 0.643E+02 0.175E+03 -.791E+02 -.654E+02 -.235E+01 0.180E+00 0.126E+01 0.235E-03 -.422E-04 -.924E-04
0.932E+02 -.914E+02 -.150E+03 -.921E+02 0.931E+02 0.153E+03 -.963E+00 -.190E+01 -.277E+01 0.184E-03 0.549E-03 -.395E-03
-.532E+02 -.151E+03 0.878E+02 0.592E+02 0.151E+03 -.936E+02 -.657E+01 -.141E+00 0.562E+01 -.634E-03 0.892E-04 0.535E-04
0.459E+01 0.401E+02 -.336E+02 -.433E+01 -.423E+02 0.357E+02 -.262E+00 0.221E+01 -.222E+01 -.785E-05 -.439E-04 0.368E-05
0.368E+02 0.254E+02 0.324E+02 -.388E+02 -.262E+02 -.345E+02 0.199E+01 0.778E+00 0.230E+01 0.170E-04 -.277E-04 0.428E-05
-.263E+02 0.102E+02 0.495E+02 0.272E+02 -.104E+02 -.528E+02 -.784E+00 0.586E-01 0.313E+01 0.148E-04 -.134E-04 -.240E-04
-.443E+02 0.217E+02 -.207E+02 0.466E+02 -.228E+02 0.226E+02 -.233E+01 0.109E+01 -.191E+01 0.782E-05 -.176E-05 -.160E-05
0.433E+02 -.185E+02 -.278E+02 -.460E+02 0.194E+02 0.285E+02 0.276E+01 -.694E+00 -.127E+01 0.175E-04 0.224E-04 0.314E-04
-.168E+02 -.228E+02 -.504E+02 0.190E+02 0.236E+02 0.525E+02 -.215E+01 -.111E+01 -.197E+01 -.108E-04 0.372E-04 0.208E-05
-.106E+02 -.416E+02 -.784E+01 0.131E+02 0.445E+02 0.900E+01 -.339E+01 -.246E+01 -.162E+01 -.231E-04 -.282E-04 -.634E-05
-.246E+01 -.171E+02 0.542E+02 0.200E+01 0.172E+02 -.574E+02 0.335E+00 -.265E+00 0.314E+01 -.282E-04 0.267E-04 0.821E-05
-.348E+02 -.398E+02 -.482E-01 0.361E+02 0.418E+02 0.980E+00 -.217E+01 -.200E+01 -.446E+00 -.689E-04 0.266E-04 -.241E-04
0.297E+02 -.343E+02 0.128E+02 -.327E+02 0.333E+02 -.139E+02 0.382E+01 0.228E+01 0.139E+01 0.820E-05 -.106E-03 0.917E-05
-----------------------------------------------------------------------------------------------
-.419E+01 -.620E+01 -.422E+01 0.853E-13 0.497E-13 0.320E-13 0.418E+01 0.619E+01 0.424E+01 -.477E-03 0.351E-03 -.800E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72376 2.43529 4.91389 -0.003737 -0.296947 -0.069292
5.79756 4.86440 5.08766 0.052469 -0.065039 -0.142835
2.72958 3.54153 6.37375 -0.015796 0.014986 0.277359
3.27373 5.78293 5.06119 1.090289 -0.288584 -0.137836
3.26634 2.18881 5.62067 -0.050969 -0.085864 -0.031445
6.08643 3.30272 4.67046 -0.059998 0.035189 0.219952
2.79629 5.17521 6.52763 0.187892 -0.270247 0.134154
4.91060 6.14419 4.54343 -0.503330 -0.458299 -0.131954
3.39191 1.13059 6.66731 -0.004942 0.027804 -0.121590
2.31457 1.81289 4.53056 0.040564 0.005911 0.148009
6.44636 3.26654 3.23621 0.040451 -0.127135 -0.164323
7.16930 2.79419 5.55033 0.028594 -0.020441 -0.019814
1.45489 5.54459 7.09241 0.132014 0.184823 -0.520481
3.82975 5.68635 7.47323 0.044657 -0.259867 0.207540
3.92798 7.99715 5.15825 -0.813914 0.453126 -0.455832
4.74165 6.24821 3.06852 -0.121013 -0.169683 -0.010863
5.94195 7.21948 4.83904 -0.833152 0.026546 0.484017
3.29822 7.59013 4.89604 0.789919 1.293719 0.335233
-----------------------------------------------------------------------------------
total drift: -0.008661 -0.008867 0.022961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0229870639 eV
energy without entropy= -90.0363717153 energy(sigma->0) = -90.02744861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.241 2.967 0.006 4.214
3 1.235 2.978 0.005 4.218
4 1.249 2.923 0.006 4.178
5 0.671 0.953 0.310 1.933
6 0.675 0.966 0.312 1.953
7 0.671 0.954 0.299 1.924
8 0.669 0.905 0.265 1.839
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.147 0.001 0.000 0.148
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.64 1.21 26.00
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 156.719
User time (sec): 155.903
System time (sec): 0.816
Elapsed time (sec): 156.885
Maximum memory used (kb): 890124.
Average memory used (kb): N/A
Minor page faults: 182014
Major page faults: 0
Voluntary context switches: 3567