./iterations/neb0_image06_iter49_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:45:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.222 0.482- 6 1.64 5 1.64
2 0.538 0.468 0.405- 6 1.63 8 1.63
3 0.333 0.359 0.669- 5 1.64 7 1.64
4 0.366 0.594 0.556- 7 1.66 8 1.71
5 0.332 0.228 0.571- 9 1.47 10 1.49 3 1.64 1 1.64
6 0.594 0.320 0.442- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.294 0.518 0.684- 14 1.50 13 1.51 3 1.64 4 1.66
8 0.499 0.620 0.452- 17 1.48 16 1.53 2 1.63 4 1.71
9 0.330 0.112 0.662- 5 1.47
10 0.214 0.234 0.480- 5 1.49
11 0.659 0.258 0.325- 6 1.48
12 0.691 0.334 0.554- 6 1.49
13 0.145 0.536 0.684- 7 1.51
14 0.347 0.570 0.814- 7 1.50
15 0.365 0.787 0.424-
16 0.506 0.683 0.313- 8 1.53
17 0.598 0.688 0.538- 8 1.48
18 0.329 0.742 0.477-
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)
0.470070870 0.221768640 0.482374610
0.537732410 0.468449340 0.404888890
0.333389410 0.359268760 0.668647080
0.365901670 0.593503200 0.555661060
0.331702040 0.228012030 0.570908670
0.594136220 0.320488680 0.442176530
0.294270570 0.517738510 0.684344390
0.498695950 0.619607530 0.451517810
0.329615180 0.112047000 0.661592370
0.214179300 0.233995490 0.479948130
0.659348120 0.258051850 0.325125740
0.691298520 0.334120650 0.553764190
0.144648710 0.535612030 0.684155510
0.347039460 0.570354440 0.814024820
0.364567380 0.786906920 0.424214960
0.506351570 0.683185230 0.313004630
0.597878110 0.687642810 0.537516360
0.329260640 0.741764860 0.477192210
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)
0.47007087 0.22176864 0.48237461
0.53773241 0.46844934 0.40488889
0.33338941 0.35926876 0.66864708
0.36590167 0.59350320 0.55566106
0.33170204 0.22801203 0.57090867
0.59413622 0.32048868 0.44217653
0.29427057 0.51773851 0.68434439
0.49869595 0.61960753 0.45151781
0.32961518 0.11204700 0.66159237
0.21417930 0.23399549 0.47994813
0.65934812 0.25805185 0.32512574
0.69129852 0.33412065 0.55376419
0.14464871 0.53561203 0.68415551
0.34703946 0.57035444 0.81402482
0.36456738 0.78690692 0.42421496
0.50635157 0.68318523 0.31300463
0.59787811 0.68764281 0.53751636
0.32926064 0.74176486 0.47719221
position of ions in cartesian coordinates (Angst):
4.70070870 2.21768640 4.82374610
5.37732410 4.68449340 4.04888890
3.33389410 3.59268760 6.68647080
3.65901670 5.93503200 5.55661060
3.31702040 2.28012030 5.70908670
5.94136220 3.20488680 4.42176530
2.94270570 5.17738510 6.84344390
4.98695950 6.19607530 4.51517810
3.29615180 1.12047000 6.61592370
2.14179300 2.33995490 4.79948130
6.59348120 2.58051850 3.25125740
6.91298520 3.34120650 5.53764190
1.44648710 5.35612030 6.84155510
3.47039460 5.70354440 8.14024820
3.64567380 7.86906920 4.24214960
5.06351570 6.83185230 3.13004630
5.97878110 6.87642810 5.37516360
3.29260640 7.41764860 4.77192210
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1336
Maximum index for augmentation-charges 4063 (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) : 0.3760203E+03 (-0.1431534E+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 = 1160.01719001
-Hartree energ DENC = -2949.23533556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65967558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00213685
eigenvalues EBANDS = -268.14393945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.02027171 eV
energy without entropy = 376.02240856 energy(sigma->0) = 376.02098399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3712526E+03 (-0.3580476E+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 = 1160.01719001
-Hartree energ DENC = -2949.23533556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65967558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00186082
eigenvalues EBANDS = -639.40056143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.76764741 eV
energy without entropy = 4.76578658 energy(sigma->0) = 4.76702713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1003369E+03 (-0.1000082E+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 = 1160.01719001
-Hartree energ DENC = -2949.23533556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65967558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01823799
eigenvalues EBANDS = -739.75379490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56920890 eV
energy without entropy = -95.58744689 energy(sigma->0) = -95.57528823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4477140E+01 (-0.4466175E+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 = 1160.01719001
-Hartree energ DENC = -2949.23533556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65967558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02043945
eigenvalues EBANDS = -744.23313592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04634846 eV
energy without entropy = -100.06678791 energy(sigma->0) = -100.05316161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9058260E-01 (-0.9055034E-01)
number of electron 49.9999987 magnetization
augmentation part 2.7040625 magnetization
Broyden mixing:
rms(total) = 0.22674E+01 rms(broyden)= 0.22666E+01
rms(prec ) = 0.27702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -2949.23533556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65967558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02001720
eigenvalues EBANDS = -744.32329628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13693107 eV
energy without entropy = -100.15694827 energy(sigma->0) = -100.14360347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8643981E+01 (-0.3065149E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1377610 magnetization
Broyden mixing:
rms(total) = 0.11798E+01 rms(broyden)= 0.11794E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
1.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3051.96255979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.37529617
PAW double counting = 3151.14861805 -3089.53443083
entropy T*S EENTRO = 0.02418859
eigenvalues EBANDS = -638.19640304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49294964 eV
energy without entropy = -91.51713824 energy(sigma->0) = -91.50101251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8525917E+00 (-0.1714292E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0483257 magnetization
Broyden mixing:
rms(total) = 0.48056E+00 rms(broyden)= 0.48049E+00
rms(prec ) = 0.58574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1151 1.4340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3079.22348533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51477126
PAW double counting = 4851.98586955 -4790.49865102
entropy T*S EENTRO = 0.02819486
eigenvalues EBANDS = -612.09939851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64035798 eV
energy without entropy = -90.66855284 energy(sigma->0) = -90.64975626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3824602E+00 (-0.5295409E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0673679 magnetization
Broyden mixing:
rms(total) = 0.16560E+00 rms(broyden)= 0.16558E+00
rms(prec ) = 0.22773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.1689 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3095.39245450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78009447
PAW double counting = 5605.57534345 -5544.09331165
entropy T*S EENTRO = 0.02848809
eigenvalues EBANDS = -596.80839881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25789775 eV
energy without entropy = -90.28638584 energy(sigma->0) = -90.26739378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9088920E-01 (-0.1262868E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0698381 magnetization
Broyden mixing:
rms(total) = 0.43733E-01 rms(broyden)= 0.43713E-01
rms(prec ) = 0.88759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
2.3552 1.0922 1.0922 1.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3111.73191610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76428307
PAW double counting = 5899.01403966 -5837.58291197
entropy T*S EENTRO = 0.02738947
eigenvalues EBANDS = -581.31023387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16700856 eV
energy without entropy = -90.19439802 energy(sigma->0) = -90.17613838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9831069E-02 (-0.3400841E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0617655 magnetization
Broyden mixing:
rms(total) = 0.30654E-01 rms(broyden)= 0.30642E-01
rms(prec ) = 0.59044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
2.2816 2.2816 0.9690 1.1732 1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3119.78570867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08737371
PAW double counting = 5919.76861615 -5858.34935177
entropy T*S EENTRO = 0.02790038
eigenvalues EBANDS = -573.55834849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15717749 eV
energy without entropy = -90.18507787 energy(sigma->0) = -90.16647761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4773122E-02 (-0.1808677E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0707804 magnetization
Broyden mixing:
rms(total) = 0.25539E-01 rms(broyden)= 0.25509E-01
rms(prec ) = 0.43046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.4898 2.2364 0.9873 0.9873 1.0485 1.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3122.71835779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06763032
PAW double counting = 5840.54324913 -5779.08185229
entropy T*S EENTRO = 0.02925557
eigenvalues EBANDS = -570.65421674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16195061 eV
energy without entropy = -90.19120618 energy(sigma->0) = -90.17170246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5237049E-03 (-0.5606624E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0655211 magnetization
Broyden mixing:
rms(total) = 0.14731E-01 rms(broyden)= 0.14723E-01
rms(prec ) = 0.28701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.6681 2.6681 1.1952 1.1952 0.9638 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3125.01619074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16597640
PAW double counting = 5866.17419627 -5804.72331962
entropy T*S EENTRO = 0.02886861
eigenvalues EBANDS = -568.44329902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16142690 eV
energy without entropy = -90.19029551 energy(sigma->0) = -90.17104977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3817906E-02 (-0.4162965E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0673086 magnetization
Broyden mixing:
rms(total) = 0.13065E-01 rms(broyden)= 0.13060E-01
rms(prec ) = 0.20863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
3.3711 2.4354 2.1087 1.1340 1.1340 0.9233 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3126.21106150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14232285
PAW double counting = 5835.90633056 -5774.43320821
entropy T*S EENTRO = 0.02887518
eigenvalues EBANDS = -567.25084490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16524481 eV
energy without entropy = -90.19411999 energy(sigma->0) = -90.17486987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3110958E-02 (-0.2438666E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0642428 magnetization
Broyden mixing:
rms(total) = 0.86272E-02 rms(broyden)= 0.86214E-02
rms(prec ) = 0.13141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
3.9316 2.3466 2.3466 0.9523 0.9523 1.1489 1.1489 0.9943 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.38698414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21404590
PAW double counting = 5857.02541593 -5795.55562563
entropy T*S EENTRO = 0.02874699
eigenvalues EBANDS = -565.14629602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16835577 eV
energy without entropy = -90.19710275 energy(sigma->0) = -90.17793810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3095793E-02 (-0.8836094E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0636001 magnetization
Broyden mixing:
rms(total) = 0.36671E-02 rms(broyden)= 0.36636E-02
rms(prec ) = 0.61060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7322
5.0463 2.7143 2.0470 1.5311 1.0024 1.0024 1.1065 1.1065 0.9607 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.86439756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21489632
PAW double counting = 5862.21504326 -5800.75083944
entropy T*S EENTRO = 0.02885252
eigenvalues EBANDS = -564.66734786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17145156 eV
energy without entropy = -90.20030408 energy(sigma->0) = -90.18106907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1779635E-02 (-0.5430545E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0645445 magnetization
Broyden mixing:
rms(total) = 0.37541E-02 rms(broyden)= 0.37512E-02
rms(prec ) = 0.53473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
5.8360 2.7623 2.3284 1.6579 1.0027 1.0027 1.0656 1.0656 0.9738 0.9738
0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.82855130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19784919
PAW double counting = 5854.73712300 -5793.27135287
entropy T*S EENTRO = 0.02883203
eigenvalues EBANDS = -564.68947244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17323119 eV
energy without entropy = -90.20206322 energy(sigma->0) = -90.18284187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1003857E-02 (-0.1288457E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0642241 magnetization
Broyden mixing:
rms(total) = 0.18566E-02 rms(broyden)= 0.18557E-02
rms(prec ) = 0.27733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
6.1989 2.8225 2.3458 1.0216 1.0216 1.4456 1.1781 1.1781 1.2646 0.9249
0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.98313440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20227215
PAW double counting = 5855.30108084 -5793.83541924
entropy T*S EENTRO = 0.02876114
eigenvalues EBANDS = -564.54013673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17423505 eV
energy without entropy = -90.20299619 energy(sigma->0) = -90.18382210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.6312976E-03 (-0.1398768E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0644275 magnetization
Broyden mixing:
rms(total) = 0.13986E-02 rms(broyden)= 0.13964E-02
rms(prec ) = 0.20124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
7.0200 3.3737 2.6200 1.9647 1.0339 1.0339 1.2914 1.1137 1.1137 0.9575
0.9575 0.9488 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.93020918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19851986
PAW double counting = 5854.88338115 -5793.41622811
entropy T*S EENTRO = 0.02874078
eigenvalues EBANDS = -564.59141206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17486635 eV
energy without entropy = -90.20360713 energy(sigma->0) = -90.18444661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.3169415E-03 (-0.2624386E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0644201 magnetization
Broyden mixing:
rms(total) = 0.85123E-03 rms(broyden)= 0.85107E-03
rms(prec ) = 0.11446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
7.4743 3.7654 2.6308 2.2428 1.4969 1.0545 1.0545 0.9735 0.9735 1.0681
1.0681 0.9312 0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.93117491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19818141
PAW double counting = 5855.53731474 -5794.07088680
entropy T*S EENTRO = 0.02875189
eigenvalues EBANDS = -564.58971082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17518329 eV
energy without entropy = -90.20393518 energy(sigma->0) = -90.18476725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1123620E-03 (-0.1662412E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0644251 magnetization
Broyden mixing:
rms(total) = 0.26054E-03 rms(broyden)= 0.25951E-03
rms(prec ) = 0.39601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.5772 4.2708 2.5276 2.5276 1.7954 1.0648 1.0648 1.0143 1.0143 1.0980
1.0980 1.1451 0.9172 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.90851571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19679505
PAW double counting = 5855.24173372 -5793.77522876
entropy T*S EENTRO = 0.02875553
eigenvalues EBANDS = -564.61117668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17529565 eV
energy without entropy = -90.20405118 energy(sigma->0) = -90.18488083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.6629684E-04 (-0.8306653E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0644058 magnetization
Broyden mixing:
rms(total) = 0.14300E-03 rms(broyden)= 0.14279E-03
rms(prec ) = 0.20903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
7.8479 4.7911 2.7399 2.6629 2.0889 1.5406 1.0602 1.0602 0.9866 0.9866
1.0812 1.0812 0.9549 0.9549 0.8882 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.90177290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19676052
PAW double counting = 5855.48852717 -5794.02210216
entropy T*S EENTRO = 0.02874974
eigenvalues EBANDS = -564.61786552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17536195 eV
energy without entropy = -90.20411169 energy(sigma->0) = -90.18494520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1786820E-04 (-0.2648242E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0643916 magnetization
Broyden mixing:
rms(total) = 0.17942E-03 rms(broyden)= 0.17939E-03
rms(prec ) = 0.22959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
7.8974 5.0042 2.8825 2.5914 2.0301 2.0301 1.0625 1.0625 1.3881 1.0173
1.0173 1.1092 1.1092 1.0381 0.9197 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.90401940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19698069
PAW double counting = 5855.57846353 -5794.11214469
entropy T*S EENTRO = 0.02874835
eigenvalues EBANDS = -564.61574950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17537982 eV
energy without entropy = -90.20412817 energy(sigma->0) = -90.18496260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.6259467E-05 (-0.1181022E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0643916 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1160.01719001
-Hartree energ DENC = -3128.90451989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19698584
PAW double counting = 5855.41103763 -5793.94470992
entropy T*S EENTRO = 0.02874911
eigenvalues EBANDS = -564.61527005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17538608 eV
energy without entropy = -90.20413518 energy(sigma->0) = -90.18496911
--------------------------------------------------------------------------------------------------------
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 -79.6041 2 -79.7311 3 -79.5386 4 -79.5599 5 -92.9707
6 -93.0254 7 -93.1708 8 -93.4506 9 -39.5052 10 -39.5848
11 -39.6616 12 -39.6701 13 -39.6454 14 -39.6459 15 -40.5001
16 -39.6310 17 -39.8499 18 -41.0173
E-fermi : -5.6976 XC(G=0): -2.5697 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3190 2.00000
2 -23.7706 2.00000
3 -23.6828 2.00000
4 -23.1052 2.00000
5 -14.3542 2.00000
6 -13.0793 2.00000
7 -13.0450 2.00000
8 -11.2344 2.00000
9 -10.6822 2.00000
10 -10.1161 2.00000
11 -9.5457 2.00000
12 -9.2429 2.00000
13 -9.1829 2.00000
14 -9.0021 2.00000
15 -8.4437 2.00000
16 -8.3434 2.00000
17 -7.9930 2.00000
18 -7.4740 2.00000
19 -7.3830 2.00000
20 -7.0380 2.00000
21 -6.8799 2.00000
22 -6.4626 2.00000
23 -6.1325 2.00874
24 -5.9387 2.07079
25 -5.8372 1.91825
26 0.0008 0.00000
27 0.2458 0.00000
28 0.4606 0.00000
29 0.6623 0.00000
30 0.7728 0.00000
31 1.2917 0.00000
32 1.3914 0.00000
33 1.5357 0.00000
34 1.6263 0.00000
35 1.6876 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3194 2.00000
2 -23.7711 2.00000
3 -23.6832 2.00000
4 -23.1058 2.00000
5 -14.3544 2.00000
6 -13.0797 2.00000
7 -13.0453 2.00000
8 -11.2349 2.00000
9 -10.6823 2.00000
10 -10.1158 2.00000
11 -9.5466 2.00000
12 -9.2441 2.00000
13 -9.1832 2.00000
14 -9.0021 2.00000
15 -8.4441 2.00000
16 -8.3441 2.00000
17 -7.9934 2.00000
18 -7.4748 2.00000
19 -7.3840 2.00000
20 -7.0396 2.00000
21 -6.8811 2.00000
22 -6.4629 2.00000
23 -6.1309 2.00901
24 -5.9406 2.07089
25 -5.8408 1.93063
26 0.1680 0.00000
27 0.2668 0.00000
28 0.4620 0.00000
29 0.6367 0.00000
30 0.7181 0.00000
31 1.0097 0.00000
32 1.3748 0.00000
33 1.4807 0.00000
34 1.5831 0.00000
35 1.7278 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3193 2.00000
2 -23.7711 2.00000
3 -23.6834 2.00000
4 -23.1057 2.00000
5 -14.3533 2.00000
6 -13.0829 2.00000
7 -13.0455 2.00000
8 -11.2278 2.00000
9 -10.6789 2.00000
10 -10.1234 2.00000
11 -9.5532 2.00000
12 -9.2492 2.00000
13 -9.1838 2.00000
14 -9.0032 2.00000
15 -8.4444 2.00000
16 -8.3240 2.00000
17 -8.0027 2.00000
18 -7.4641 2.00000
19 -7.3803 2.00000
20 -7.0407 2.00000
21 -6.8773 2.00000
22 -6.4698 2.00000
23 -6.1318 2.00887
24 -5.9566 2.06955
25 -5.8342 1.90730
26 0.0904 0.00000
27 0.3697 0.00000
28 0.4068 0.00000
29 0.6017 0.00000
30 0.9611 0.00000
31 1.1861 0.00000
32 1.2888 0.00000
33 1.3599 0.00000
34 1.5677 0.00000
35 1.7048 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3193 2.00000
2 -23.7712 2.00000
3 -23.6833 2.00000
4 -23.1056 2.00000
5 -14.3544 2.00000
6 -13.0796 2.00000
7 -13.0452 2.00000
8 -11.2348 2.00000
9 -10.6825 2.00000
10 -10.1165 2.00000
11 -9.5460 2.00000
12 -9.2435 2.00000
13 -9.1841 2.00000
14 -9.0024 2.00000
15 -8.4431 2.00000
16 -8.3439 2.00000
17 -7.9944 2.00000
18 -7.4748 2.00000
19 -7.3841 2.00000
20 -7.0389 2.00000
21 -6.8787 2.00000
22 -6.4636 2.00000
23 -6.1348 2.00839
24 -5.9391 2.07082
25 -5.8393 1.92538
26 0.1889 0.00000
27 0.2220 0.00000
28 0.4514 0.00000
29 0.6060 0.00000
30 0.8160 0.00000
31 0.8857 0.00000
32 1.4161 0.00000
33 1.5571 0.00000
34 1.6835 0.00000
35 1.7353 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3194 2.00000
2 -23.7711 2.00000
3 -23.6832 2.00000
4 -23.1057 2.00000
5 -14.3532 2.00000
6 -13.0831 2.00000
7 -13.0456 2.00000
8 -11.2278 2.00000
9 -10.6783 2.00000
10 -10.1227 2.00000
11 -9.5538 2.00000
12 -9.2496 2.00000
13 -9.1839 2.00000
14 -9.0028 2.00000
15 -8.4442 2.00000
16 -8.3242 2.00000
17 -8.0026 2.00000
18 -7.4642 2.00000
19 -7.3803 2.00000
20 -7.0416 2.00000
21 -6.8778 2.00000
22 -6.4691 2.00000
23 -6.1295 2.00925
24 -5.9573 2.06942
25 -5.8373 1.91842
26 0.2755 0.00000
27 0.3389 0.00000
28 0.4909 0.00000
29 0.6562 0.00000
30 0.8294 0.00000
31 0.9238 0.00000
32 1.2761 0.00000
33 1.4331 0.00000
34 1.4575 0.00000
35 1.5878 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3192 2.00000
2 -23.7711 2.00000
3 -23.6834 2.00000
4 -23.1056 2.00000
5 -14.3533 2.00000
6 -13.0830 2.00000
7 -13.0455 2.00000
8 -11.2278 2.00000
9 -10.6786 2.00000
10 -10.1234 2.00000
11 -9.5531 2.00000
12 -9.2491 2.00000
13 -9.1849 2.00000
14 -9.0033 2.00000
15 -8.4432 2.00000
16 -8.3239 2.00000
17 -8.0035 2.00000
18 -7.4639 2.00000
19 -7.3804 2.00000
20 -7.0408 2.00000
21 -6.8754 2.00000
22 -6.4697 2.00000
23 -6.1332 2.00864
24 -5.9560 2.06965
25 -5.8355 1.91200
26 0.2339 0.00000
27 0.2873 0.00000
28 0.5288 0.00000
29 0.6106 0.00000
30 0.9244 0.00000
31 0.9836 0.00000
32 1.2075 0.00000
33 1.3970 0.00000
34 1.5241 0.00000
35 1.6566 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3194 2.00000
2 -23.7710 2.00000
3 -23.6833 2.00000
4 -23.1057 2.00000
5 -14.3544 2.00000
6 -13.0796 2.00000
7 -13.0453 2.00000
8 -11.2349 2.00000
9 -10.6820 2.00000
10 -10.1157 2.00000
11 -9.5465 2.00000
12 -9.2441 2.00000
13 -9.1841 2.00000
14 -9.0020 2.00000
15 -8.4429 2.00000
16 -8.3441 2.00000
17 -7.9944 2.00000
18 -7.4749 2.00000
19 -7.3841 2.00000
20 -7.0394 2.00000
21 -6.8793 2.00000
22 -6.4630 2.00000
23 -6.1322 2.00879
24 -5.9401 2.07087
25 -5.8421 1.93479
26 0.1753 0.00000
27 0.3477 0.00000
28 0.5230 0.00000
29 0.6357 0.00000
30 0.7948 0.00000
31 0.9760 0.00000
32 1.2687 0.00000
33 1.3988 0.00000
34 1.5472 0.00000
35 1.5848 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3189 2.00000
2 -23.7707 2.00000
3 -23.6830 2.00000
4 -23.1053 2.00000
5 -14.3531 2.00000
6 -13.0828 2.00000
7 -13.0453 2.00000
8 -11.2274 2.00000
9 -10.6778 2.00000
10 -10.1224 2.00000
11 -9.5533 2.00000
12 -9.2494 2.00000
13 -9.1845 2.00000
14 -9.0024 2.00000
15 -8.4427 2.00000
16 -8.3238 2.00000
17 -8.0029 2.00000
18 -7.4635 2.00000
19 -7.3799 2.00000
20 -7.0407 2.00000
21 -6.8757 2.00000
22 -6.4687 2.00000
23 -6.1305 2.00907
24 -5.9559 2.06968
25 -5.8379 1.92080
26 0.2672 0.00000
27 0.3956 0.00000
28 0.5551 0.00000
29 0.6439 0.00000
30 0.9319 0.00000
31 1.0188 0.00000
32 1.2365 0.00000
33 1.2500 0.00000
34 1.4627 0.00000
35 1.5883 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
13.664 -16.741 -0.050 -0.023 0.006 0.063 0.028 -0.007
-16.741 20.541 0.063 0.029 -0.007 -0.080 -0.036 0.009
-0.050 0.063 -10.239 0.011 -0.040 12.645 -0.015 0.053
-0.023 0.029 0.011 -10.232 0.058 -0.015 12.637 -0.078
0.006 -0.007 -0.040 0.058 -10.324 0.053 -0.078 12.759
0.063 -0.080 12.645 -0.015 0.053 -15.537 0.020 -0.072
0.028 -0.036 -0.015 12.637 -0.078 0.020 -15.525 0.105
-0.007 0.009 0.053 -0.078 12.759 -0.072 0.105 -15.690
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.176 0.077 -0.018 0.071 0.031 -0.008
0.574 0.142 0.162 0.073 -0.019 0.033 0.015 -0.004
0.176 0.162 2.287 -0.025 0.079 0.291 -0.016 0.054
0.077 0.073 -0.025 2.293 -0.119 -0.016 0.286 -0.080
-0.018 -0.019 0.079 -0.119 2.450 0.054 -0.081 0.407
0.071 0.033 0.291 -0.016 0.054 0.042 -0.005 0.015
0.031 0.015 -0.016 0.286 -0.081 -0.005 0.042 -0.022
-0.008 -0.004 0.054 -0.080 0.407 0.015 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 20.21110 1308.36914 -168.56518 -67.40004 -44.42058 -738.04922
Hartree 753.16347 1734.51624 641.22377 -51.95316 -36.63578 -485.74555
E(xc) -204.79310 -204.05779 -205.02083 -0.15694 -0.20986 -0.63855
Local -1352.87470 -3599.75313 -1061.83573 118.50491 79.33499 1202.56111
n-local 13.51345 13.88243 15.85171 1.18314 1.77315 -0.33798
augment 7.76467 7.05547 7.79060 -0.12825 -0.20724 0.76133
Kinetic 752.10997 735.24967 758.47176 -1.98580 -0.26541 23.37940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3720942 2.7950794 -4.5508333 -1.9361448 -0.6307482 1.9305326
in kB -5.4026929 4.4782128 -7.2912419 -3.1020473 -1.0105704 3.0930556
external PRESSURE = -2.7385740 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
-----------------------------------------------------------------------------------------------
-.404E+02 0.207E+03 0.718E+02 0.427E+02 -.227E+03 -.810E+02 -.246E+01 0.202E+02 0.927E+01 0.892E-04 -.449E-03 -.156E-03
-.101E+03 -.363E+02 0.172E+03 0.971E+02 0.363E+02 -.190E+03 0.421E+01 -.330E+00 0.175E+02 0.340E-04 0.348E-03 0.349E-04
0.625E+02 0.698E+02 -.188E+03 -.542E+02 -.753E+02 0.205E+03 -.847E+01 0.561E+01 -.157E+02 -.643E-04 0.167E-03 0.129E-03
0.868E+02 -.147E+03 -.162E+02 -.945E+02 0.155E+03 0.107E+02 0.800E+01 -.838E+01 0.541E+01 0.999E-04 0.404E-03 0.635E-04
0.124E+03 0.144E+03 -.855E+01 -.126E+03 -.146E+03 0.945E+01 0.237E+01 0.199E+01 -.747E+00 0.206E-03 0.664E-04 0.187E-04
-.179E+03 0.696E+02 0.420E+02 0.182E+03 -.704E+02 -.418E+02 -.276E+01 0.449E+00 -.167E+00 -.686E-04 -.384E-03 0.110E-03
0.115E+03 -.826E+02 -.146E+03 -.116E+03 0.828E+02 0.149E+03 0.148E+01 -.188E+00 -.283E+01 -.645E-05 -.116E-03 0.139E-03
-.722E+02 -.161E+03 0.596E+02 0.796E+02 0.161E+03 -.608E+02 -.785E+01 -.233E+00 0.146E+01 0.112E-04 0.415E-03 0.389E-04
0.111E+02 0.426E+02 -.300E+02 -.111E+02 -.454E+02 0.320E+02 0.296E-01 0.255E+01 -.206E+01 -.195E-05 -.158E-04 -.163E-04
0.468E+02 0.149E+02 0.268E+02 -.493E+02 -.148E+02 -.288E+02 0.251E+01 -.125E+00 0.193E+01 0.989E-05 -.431E-05 0.213E-04
-.334E+02 0.233E+02 0.391E+02 0.348E+02 -.247E+02 -.418E+02 -.142E+01 0.140E+01 0.255E+01 0.226E-05 -.176E-04 -.146E-05
-.473E+02 0.548E+01 -.284E+02 0.494E+02 -.522E+01 0.309E+02 -.208E+01 -.286E+00 -.236E+01 0.133E-04 0.801E-05 0.129E-04
0.506E+02 -.124E+02 -.134E+02 -.533E+02 0.127E+02 0.132E+02 0.305E+01 -.348E+00 -.518E-01 0.715E-05 0.834E-05 0.291E-04
-.446E+01 -.213E+02 -.492E+02 0.562E+01 0.223E+02 0.518E+02 -.108E+01 -.111E+01 -.274E+01 -.767E-05 0.139E-04 -.738E-05
0.504E+01 -.396E+02 0.280E+02 -.369E+01 0.430E+02 -.310E+02 -.187E+01 -.287E+01 0.318E+01 0.258E-04 -.174E-04 0.380E-04
-.899E+01 -.295E+02 0.448E+02 0.879E+01 0.306E+02 -.469E+02 -.285E+00 -.116E+01 0.272E+01 -.238E-05 0.265E-04 0.304E-04
-.405E+02 -.329E+02 -.195E+02 0.429E+02 0.344E+02 0.215E+02 -.215E+01 -.150E+01 -.187E+01 -.512E-04 0.270E-05 -.170E-04
0.323E+02 -.323E+02 0.337E+01 -.347E+02 0.309E+02 -.705E+00 0.243E+01 0.261E+01 -.326E+01 0.442E-04 0.403E-04 -.356E-05
-----------------------------------------------------------------------------------------------
0.637E+01 -.183E+02 -.123E+02 0.213E-13 0.355E-13 0.400E-13 -.637E+01 0.183E+02 0.122E+02 0.341E-03 0.496E-03 0.464E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70071 2.21769 4.82375 -0.118200 -0.151380 0.051142
5.37732 4.68449 4.04889 0.417763 -0.321072 -0.168463
3.33389 3.59269 6.68647 -0.190313 0.136411 0.429595
3.65902 5.93503 5.55661 0.299630 -0.298979 -0.039657
3.31702 2.28012 5.70909 -0.025489 -0.061471 0.150229
5.94136 3.20489 4.42177 0.191958 -0.330234 0.001651
2.94271 5.17739 6.84344 0.226332 -0.046933 -0.332231
4.98696 6.19608 4.51518 -0.409611 -0.188426 0.192720
3.29615 1.12047 6.61592 -0.045856 -0.299086 -0.012490
2.14179 2.33995 4.79948 0.005057 -0.029595 -0.058127
6.59348 2.58052 3.25126 0.059007 0.051368 -0.173099
6.91299 3.34121 5.53764 0.033041 -0.024134 0.155941
1.44649 5.35612 6.84156 0.316325 0.019628 -0.234741
3.47039 5.70354 8.14025 0.082171 -0.074647 -0.183712
3.64567 7.86907 4.24215 -0.523785 0.458212 0.105048
5.06352 6.83185 3.13005 -0.491378 -0.074489 0.616172
5.97878 6.87643 5.37516 0.170961 0.054147 0.095205
3.29261 7.41765 4.77192 0.002389 1.180678 -0.595183
-----------------------------------------------------------------------------------
total drift: -0.004155 -0.000934 -0.011440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1753860771 eV
energy without entropy= -90.2041351826 energy(sigma->0) = -90.18496911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.974 0.006 4.218
2 1.238 2.987 0.005 4.230
3 1.235 2.983 0.005 4.223
4 1.235 2.964 0.004 4.204
5 0.675 0.966 0.311 1.951
6 0.674 0.974 0.318 1.967
7 0.669 0.943 0.300 1.912
8 0.666 0.918 0.292 1.876
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.147 0.001 0.000 0.148
17 0.153 0.001 0.000 0.153
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 158.907
User time (sec): 157.967
System time (sec): 0.940
Elapsed time (sec): 159.132
Maximum memory used (kb): 891620.
Average memory used (kb): N/A
Minor page faults: 169715
Major page faults: 0
Voluntary context switches: 4817