iterations/neb0_image05_iter13_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 21:04:00
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 0.469 0.228 0.483- 5 1.64 6 1.65
2 0.557 0.463 0.384- 6 1.67 8 1.70
3 0.332 0.367 0.669- 7 1.66 5 1.67
4 0.329 0.635 0.573- 7 1.74
5 0.331 0.231 0.572- 9 1.48 10 1.49 1 1.64 3 1.67
6 0.603 0.312 0.439- 11 1.49 12 1.49 1 1.65 2 1.67
7 0.280 0.522 0.696- 14 1.54 13 1.54 3 1.66 4 1.74
8 0.511 0.625 0.413- 17 1.49 16 1.50 2 1.70
9 0.331 0.114 0.663- 5 1.48
10 0.215 0.234 0.479- 5 1.49
11 0.667 0.237 0.327- 6 1.49
12 0.695 0.328 0.555- 6 1.49
13 0.127 0.510 0.708- 7 1.54
14 0.344 0.552 0.833- 7 1.54
15 0.354 0.788 0.391-
16 0.551 0.691 0.285- 8 1.50
17 0.588 0.679 0.529- 8 1.49
18 0.325 0.756 0.533-
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)
0.469049500 0.227804120 0.483153600
0.556829210 0.463416600 0.384199740
0.331795710 0.366997020 0.668721250
0.329355300 0.635431410 0.572579200
0.331499310 0.230608870 0.571757270
0.603096910 0.312364110 0.438820220
0.280228710 0.522104830 0.695712440
0.510994560 0.624996600 0.413491080
0.330552240 0.113534780 0.662948090
0.214954620 0.234098100 0.478783090
0.667101030 0.237447500 0.326973260
0.695297420 0.327984670 0.555436270
0.126788480 0.509854790 0.707600190
0.343699920 0.552489500 0.832768790
0.354499990 0.788129090 0.391114000
0.551498290 0.690831010 0.285012210
0.587929290 0.678827210 0.529166480
0.324915650 0.755597770 0.532820810
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)
0.46904950 0.22780412 0.48315360
0.55682921 0.46341660 0.38419974
0.33179571 0.36699702 0.66872125
0.32935530 0.63543141 0.57257920
0.33149931 0.23060887 0.57175727
0.60309691 0.31236411 0.43882022
0.28022871 0.52210483 0.69571244
0.51099456 0.62499660 0.41349108
0.33055224 0.11353478 0.66294809
0.21495462 0.23409810 0.47878309
0.66710103 0.23744750 0.32697326
0.69529742 0.32798467 0.55543627
0.12678848 0.50985479 0.70760019
0.34369992 0.55248950 0.83276879
0.35449999 0.78812909 0.39111400
0.55149829 0.69083101 0.28501221
0.58792929 0.67882721 0.52916648
0.32491565 0.75559777 0.53282081
position of ions in cartesian coordinates (Angst):
4.69049500 2.27804120 4.83153600
5.56829210 4.63416600 3.84199740
3.31795710 3.66997020 6.68721250
3.29355300 6.35431410 5.72579200
3.31499310 2.30608870 5.71757270
6.03096910 3.12364110 4.38820220
2.80228710 5.22104830 6.95712440
5.10994560 6.24996600 4.13491080
3.30552240 1.13534780 6.62948090
2.14954620 2.34098100 4.78783090
6.67101030 2.37447500 3.26973260
6.95297420 3.27984670 5.55436270
1.26788480 5.09854790 7.07600190
3.43699920 5.52489500 8.32768790
3.54499990 7.88129090 3.91114000
5.51498290 6.90831010 2.85012210
5.87929290 6.78827210 5.29166480
3.24915650 7.55597770 5.32820810
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1349
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) : 0.3560981E+03 (-0.1420190E+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 = 900.62993275
-Hartree energ DENC = -2716.89431753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93316317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01397790
eigenvalues EBANDS = -259.28148793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.09813055 eV
energy without entropy = 356.11210845 energy(sigma->0) = 356.10278985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3506968E+03 (-0.3390552E+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 = 900.62993275
-Hartree energ DENC = -2716.89431753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93316317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00564860
eigenvalues EBANDS = -609.99793404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.40131094 eV
energy without entropy = 5.39566234 energy(sigma->0) = 5.39942807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9637584E+02 (-0.9580503E+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 = 900.62993275
-Hartree energ DENC = -2716.89431753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93316317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01268818
eigenvalues EBANDS = -706.38081111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97452655 eV
energy without entropy = -90.98721473 energy(sigma->0) = -90.97875595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4826328E+01 (-0.4806940E+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 = 900.62993275
-Hartree energ DENC = -2716.89431753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93316317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160237
eigenvalues EBANDS = -711.20605322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.80085447 eV
energy without entropy = -95.81245684 energy(sigma->0) = -95.80472193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1116210E+00 (-0.1115621E+00)
number of electron 49.9999984 magnetization
augmentation part 2.6265261 magnetization
Broyden mixing:
rms(total) = 0.20972E+01 rms(broyden)= 0.20962E+01
rms(prec ) = 0.26135E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2716.89431753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93316317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160121
eigenvalues EBANDS = -711.31767309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.91247550 eV
energy without entropy = -95.92407671 energy(sigma->0) = -95.91634257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8041770E+01 (-0.3103898E+01)
number of electron 49.9999988 magnetization
augmentation part 2.0070973 magnetization
Broyden mixing:
rms(total) = 0.10903E+01 rms(broyden)= 0.10898E+01
rms(prec ) = 0.12192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2813.85108682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.30780388
PAW double counting = 2919.65714872 -2857.86053758
entropy T*S EENTRO = 0.01164187
eigenvalues EBANDS = -611.40076001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.87070600 eV
energy without entropy = -87.88234787 energy(sigma->0) = -87.87458662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6956478E+00 (-0.1658149E+00)
number of electron 49.9999988 magnetization
augmentation part 1.9586746 magnetization
Broyden mixing:
rms(total) = 0.47431E+00 rms(broyden)= 0.47426E+00
rms(prec ) = 0.57838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
1.0384 1.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2828.90623657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69611027
PAW double counting = 4149.75645452 -4087.91862471
entropy T*S EENTRO = 0.01164699
eigenvalues EBANDS = -597.07949261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.17505817 eV
energy without entropy = -87.18670515 energy(sigma->0) = -87.17894050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3383472E+00 (-0.6686038E-01)
number of electron 49.9999987 magnetization
augmentation part 1.9759545 magnetization
Broyden mixing:
rms(total) = 0.16986E+00 rms(broyden)= 0.16983E+00
rms(prec ) = 0.22755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
2.1226 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2843.77273587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.91154213
PAW double counting = 4792.34645285 -4730.49320388
entropy T*S EENTRO = 0.01164700
eigenvalues EBANDS = -583.10549719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83671101 eV
energy without entropy = -86.84835801 energy(sigma->0) = -86.84059335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7307599E-01 (-0.1504262E-01)
number of electron 49.9999987 magnetization
augmentation part 1.9693416 magnetization
Broyden mixing:
rms(total) = 0.53088E-01 rms(broyden)= 0.53060E-01
rms(prec ) = 0.89940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
2.2495 0.9995 0.9995 1.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2858.84409624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83995537
PAW double counting = 5012.47217252 -4950.67015603
entropy T*S EENTRO = 0.01165329
eigenvalues EBANDS = -568.83824788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76363503 eV
energy without entropy = -86.77528832 energy(sigma->0) = -86.76751946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7539084E-02 (-0.2314442E-02)
number of electron 49.9999988 magnetization
augmentation part 1.9689966 magnetization
Broyden mixing:
rms(total) = 0.26071E-01 rms(broyden)= 0.26062E-01
rms(prec ) = 0.55863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
2.3110 1.7553 1.0183 1.0183 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2863.69344942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04624037
PAW double counting = 5023.28661684 -4961.48657330
entropy T*S EENTRO = 0.01165688
eigenvalues EBANDS = -564.18567125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.75609594 eV
energy without entropy = -86.76775282 energy(sigma->0) = -86.75998157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4741386E-03 (-0.8236440E-03)
number of electron 49.9999987 magnetization
augmentation part 1.9676904 magnetization
Broyden mixing:
rms(total) = 0.16956E-01 rms(broyden)= 0.16952E-01
rms(prec ) = 0.39381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
2.4469 2.1800 0.9662 0.9662 1.0328 1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2866.72054541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13853535
PAW double counting = 5010.08460094 -4948.27793542
entropy T*S EENTRO = 0.01165818
eigenvalues EBANDS = -561.25796767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.75657008 eV
energy without entropy = -86.76822826 energy(sigma->0) = -86.76045614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3097433E-02 (-0.3767837E-03)
number of electron 49.9999987 magnetization
augmentation part 1.9685861 magnetization
Broyden mixing:
rms(total) = 0.96095E-02 rms(broyden)= 0.96054E-02
rms(prec ) = 0.24425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.5963 2.5963 1.2189 1.0408 1.0408 1.0112 1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2869.25468803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19366001
PAW double counting = 4988.28696930 -4926.46594337
entropy T*S EENTRO = 0.01165794
eigenvalues EBANDS = -558.79640731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.75966751 eV
energy without entropy = -86.77132545 energy(sigma->0) = -86.76355349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4186100E-02 (-0.1531364E-03)
number of electron 49.9999987 magnetization
augmentation part 1.9698744 magnetization
Broyden mixing:
rms(total) = 0.74630E-02 rms(broyden)= 0.74616E-02
rms(prec ) = 0.14476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
3.4486 2.5876 1.9567 0.9420 1.0196 1.0196 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2871.21251729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21923733
PAW double counting = 4974.17955212 -4912.34745244
entropy T*S EENTRO = 0.01165804
eigenvalues EBANDS = -556.87941532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76385362 eV
energy without entropy = -86.77551166 energy(sigma->0) = -86.76773963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2762589E-02 (-0.8670984E-04)
number of electron 49.9999987 magnetization
augmentation part 1.9684564 magnetization
Broyden mixing:
rms(total) = 0.35403E-02 rms(broyden)= 0.35387E-02
rms(prec ) = 0.73964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7610
4.5844 2.5743 2.1571 1.5124 0.9478 0.9983 0.9983 1.0383 1.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2872.58817840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24968678
PAW double counting = 4980.41726737 -4918.58594902
entropy T*S EENTRO = 0.01165849
eigenvalues EBANDS = -555.53618537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76661620 eV
energy without entropy = -86.77827469 energy(sigma->0) = -86.77050237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2465870E-02 (-0.5563068E-04)
number of electron 49.9999987 magnetization
augmentation part 1.9680591 magnetization
Broyden mixing:
rms(total) = 0.37380E-02 rms(broyden)= 0.37359E-02
rms(prec ) = 0.56587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
5.4785 2.7005 2.3034 1.5961 0.9931 0.9931 1.0261 1.0261 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2872.97536212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24682257
PAW double counting = 4980.93471384 -4919.10425752
entropy T*S EENTRO = 0.01165854
eigenvalues EBANDS = -555.14774132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76908207 eV
energy without entropy = -86.78074061 energy(sigma->0) = -86.77296825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.8393766E-03 (-0.1694673E-04)
number of electron 49.9999987 magnetization
augmentation part 1.9685679 magnetization
Broyden mixing:
rms(total) = 0.21696E-02 rms(broyden)= 0.21686E-02
rms(prec ) = 0.33549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
5.7950 2.6048 2.5463 1.5504 1.1066 1.1066 0.9017 1.0234 1.0234 0.9811
0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2873.03334651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24426279
PAW double counting = 4981.20836932 -4919.37734274
entropy T*S EENTRO = 0.01165860
eigenvalues EBANDS = -555.08860685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76992145 eV
energy without entropy = -86.78158005 energy(sigma->0) = -86.77380765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.6813521E-03 (-0.2031117E-04)
number of electron 49.9999987 magnetization
augmentation part 1.9682987 magnetization
Broyden mixing:
rms(total) = 0.22152E-02 rms(broyden)= 0.22137E-02
rms(prec ) = 0.30931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
6.4232 2.7536 2.5506 1.9503 1.0589 1.0246 1.0690 1.0690 1.0091 1.0091
0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2873.09645760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24507117
PAW double counting = 4981.73400134 -4919.90335386
entropy T*S EENTRO = 0.01165853
eigenvalues EBANDS = -555.02660633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77060280 eV
energy without entropy = -86.78226134 energy(sigma->0) = -86.77448898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3898167E-03 (-0.9826019E-05)
number of electron 49.9999987 magnetization
augmentation part 1.9687732 magnetization
Broyden mixing:
rms(total) = 0.14606E-02 rms(broyden)= 0.14599E-02
rms(prec ) = 0.19435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
6.9310 3.2942 2.4956 2.0802 1.4770 0.9278 0.9278 1.0233 1.0233 1.0037
1.0037 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2872.98357454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23773658
PAW double counting = 4979.85736021 -4918.02540046
entropy T*S EENTRO = 0.01165836
eigenvalues EBANDS = -555.13385670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77099262 eV
energy without entropy = -86.78265098 energy(sigma->0) = -86.77487874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1221167E-03 (-0.2168819E-05)
number of electron 49.9999987 magnetization
augmentation part 1.9687390 magnetization
Broyden mixing:
rms(total) = 0.77783E-03 rms(broyden)= 0.77754E-03
rms(prec ) = 0.10458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
7.1911 3.5369 2.4974 2.4974 1.6703 1.0019 1.0019 0.9606 1.0479 1.0479
1.0521 1.0521 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2873.01382460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23896456
PAW double counting = 4980.31792693 -4918.48632443
entropy T*S EENTRO = 0.01165844
eigenvalues EBANDS = -555.10459958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77111474 eV
energy without entropy = -86.78277317 energy(sigma->0) = -86.77500088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1431652E-03 (-0.5265615E-05)
number of electron 49.9999987 magnetization
augmentation part 1.9684284 magnetization
Broyden mixing:
rms(total) = 0.89037E-03 rms(broyden)= 0.88956E-03
rms(prec ) = 0.11455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.4394 4.2526 2.5796 2.5796 1.7222 0.9919 0.9919 1.3183 1.0273 1.0273
1.0309 1.0309 0.9490 0.9490 0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2873.02182179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23979257
PAW double counting = 4980.90305587 -4919.07188376
entropy T*S EENTRO = 0.01165853
eigenvalues EBANDS = -555.09714327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77125790 eV
energy without entropy = -86.78291644 energy(sigma->0) = -86.77514408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1812675E-04 (-0.5821712E-06)
number of electron 49.9999987 magnetization
augmentation part 1.9685120 magnetization
Broyden mixing:
rms(total) = 0.43431E-03 rms(broyden)= 0.43427E-03
rms(prec ) = 0.55786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
7.6049 4.3367 2.6117 2.4241 1.9373 1.0577 1.0577 1.3767 0.9947 0.9947
1.0011 1.0011 0.9098 0.9098 0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2873.00364348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23885882
PAW double counting = 4980.72578580 -4918.89440823
entropy T*S EENTRO = 0.01165847
eigenvalues EBANDS = -555.11461135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77127603 eV
energy without entropy = -86.78293450 energy(sigma->0) = -86.77516218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1136216E-04 (-0.8545547E-06)
number of electron 49.9999987 magnetization
augmentation part 1.9685828 magnetization
Broyden mixing:
rms(total) = 0.18258E-03 rms(broyden)= 0.18187E-03
rms(prec ) = 0.23669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
7.7578 4.5415 2.6132 2.6132 1.9164 1.5682 1.0583 1.0583 0.9780 0.9780
0.9943 0.9943 1.0186 1.0186 0.9565 0.7803 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2873.00547119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23904799
PAW double counting = 4980.82159379 -4918.99021752
entropy T*S EENTRO = 0.01165846
eigenvalues EBANDS = -555.11298287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77128739 eV
energy without entropy = -86.78294585 energy(sigma->0) = -86.77517354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8022093E-05 (-0.1674705E-06)
number of electron 49.9999987 magnetization
augmentation part 1.9685828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.62993275
-Hartree energ DENC = -2873.00983516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23928453
PAW double counting = 4980.75586768 -4918.92459034
entropy T*S EENTRO = 0.01165847
eigenvalues EBANDS = -555.10876453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77129541 eV
energy without entropy = -86.78295388 energy(sigma->0) = -86.77518157
--------------------------------------------------------------------------------------------------------
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 -79.7693 2 -79.9884 3 -79.6638 4 -79.5208 5 -93.2336
6 -93.3850 7 -93.2941 8 -94.0443 9 -39.7893 10 -39.7668
11 -39.8888 12 -39.8305 13 -39.4475 14 -39.3706 15 -38.3068
16 -39.9476 17 -40.0719 18 -41.4096
E-fermi : -4.7101 XC(G=0): -2.6819 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1698 2.00000
2 -23.6940 2.00000
3 -23.4090 2.00000
4 -22.5930 2.00000
5 -14.1300 2.00000
6 -13.2379 2.00000
7 -12.5444 2.00000
8 -11.0458 2.00000
9 -10.5516 2.00000
10 -9.7994 2.00000
11 -9.4327 2.00000
12 -9.1563 2.00000
13 -9.0410 2.00000
14 -8.6942 2.00000
15 -8.3735 2.00000
16 -8.1336 2.00000
17 -7.8876 2.00000
18 -7.4297 2.00000
19 -7.1500 2.00000
20 -6.9716 2.00000
21 -6.9096 2.00000
22 -6.3716 2.00000
23 -6.1724 2.00000
24 -5.7711 2.00000
25 -4.8710 1.98238
26 -2.1031 -0.00000
27 -0.1665 -0.00000
28 0.2174 -0.00000
29 0.4723 -0.00000
30 0.5016 -0.00000
31 0.6052 -0.00000
32 1.1942 0.00000
33 1.3327 0.00000
34 1.4320 0.00000
35 1.6182 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.6945 2.00000
3 -23.4096 2.00000
4 -22.5934 2.00000
5 -14.1302 2.00000
6 -13.2382 2.00000
7 -12.5448 2.00000
8 -11.0463 2.00000
9 -10.5504 2.00000
10 -9.8004 2.00000
11 -9.4352 2.00000
12 -9.1566 2.00000
13 -9.0408 2.00000
14 -8.6935 2.00000
15 -8.3741 2.00000
16 -8.1344 2.00000
17 -7.8893 2.00000
18 -7.4310 2.00000
19 -7.1503 2.00000
20 -6.9729 2.00000
21 -6.9112 2.00000
22 -6.3700 2.00000
23 -6.1724 2.00000
24 -5.7757 2.00000
25 -4.8717 1.98427
26 -2.1003 -0.00000
27 -0.1379 -0.00000
28 0.3671 -0.00000
29 0.4396 -0.00000
30 0.5675 -0.00000
31 0.6207 0.00000
32 0.8749 0.00000
33 1.2854 0.00000
34 1.4197 0.00000
35 1.5432 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1703 2.00000
2 -23.6944 2.00000
3 -23.4096 2.00000
4 -22.5935 2.00000
5 -14.1293 2.00000
6 -13.2376 2.00000
7 -12.5481 2.00000
8 -11.0478 2.00000
9 -10.5476 2.00000
10 -9.7914 2.00000
11 -9.4339 2.00000
12 -9.1611 2.00000
13 -9.0432 2.00000
14 -8.7049 2.00000
15 -8.3736 2.00000
16 -8.1392 2.00000
17 -7.8870 2.00000
18 -7.4299 2.00000
19 -7.1345 2.00000
20 -6.9709 2.00000
21 -6.9106 2.00000
22 -6.3710 2.00000
23 -6.1686 2.00000
24 -5.7725 2.00000
25 -4.8867 2.01679
26 -2.0955 -0.00000
27 -0.2370 -0.00000
28 0.2274 -0.00000
29 0.4423 -0.00000
30 0.5024 -0.00000
31 0.9946 0.00000
32 1.0687 0.00000
33 1.1429 0.00000
34 1.4480 0.00000
35 1.4761 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1703 2.00000
2 -23.6944 2.00000
3 -23.4095 2.00000
4 -22.5935 2.00000
5 -14.1303 2.00000
6 -13.2381 2.00000
7 -12.5447 2.00000
8 -11.0464 2.00000
9 -10.5515 2.00000
10 -9.7996 2.00000
11 -9.4333 2.00000
12 -9.1578 2.00000
13 -9.0406 2.00000
14 -8.6950 2.00000
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16 -8.1363 2.00000
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18 -7.4315 2.00000
19 -7.1504 2.00000
20 -6.9705 2.00000
21 -6.9105 2.00000
22 -6.3721 2.00000
23 -6.1733 2.00000
24 -5.7734 2.00000
25 -4.8713 1.98308
26 -2.1035 -0.00000
27 -0.1548 -0.00000
28 0.3726 -0.00000
29 0.4507 -0.00000
30 0.5196 -0.00000
31 0.7307 0.00000
32 0.8188 0.00000
33 1.2618 0.00000
34 1.4613 0.00000
35 1.5279 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.6945 2.00000
3 -23.4095 2.00000
4 -22.5934 2.00000
5 -14.1293 2.00000
6 -13.2376 2.00000
7 -12.5482 2.00000
8 -11.0477 2.00000
9 -10.5462 2.00000
10 -9.7917 2.00000
11 -9.4359 2.00000
12 -9.1608 2.00000
13 -9.0424 2.00000
14 -8.7039 2.00000
15 -8.3736 2.00000
16 -8.1391 2.00000
17 -7.8881 2.00000
18 -7.4301 2.00000
19 -7.1341 2.00000
20 -6.9717 2.00000
21 -6.9112 2.00000
22 -6.3685 2.00000
23 -6.1682 2.00000
24 -5.7763 2.00000
25 -4.8870 2.01723
26 -2.0931 -0.00000
27 -0.2156 -0.00000
28 0.3776 -0.00000
29 0.4388 -0.00000
30 0.6437 0.00000
31 0.8432 0.00000
32 0.9519 0.00000
33 1.1548 0.00000
34 1.3055 0.00000
35 1.4509 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.6944 2.00000
3 -23.4096 2.00000
4 -22.5935 2.00000
5 -14.1293 2.00000
6 -13.2375 2.00000
7 -12.5483 2.00000
8 -11.0479 2.00000
9 -10.5474 2.00000
10 -9.7912 2.00000
11 -9.4341 2.00000
12 -9.1619 2.00000
13 -9.0423 2.00000
14 -8.7054 2.00000
15 -8.3718 2.00000
16 -8.1412 2.00000
17 -7.8869 2.00000
18 -7.4308 2.00000
19 -7.1343 2.00000
20 -6.9693 2.00000
21 -6.9105 2.00000
22 -6.3709 2.00000
23 -6.1685 2.00000
24 -5.7742 2.00000
25 -4.8863 2.01601
26 -2.0959 -0.00000
27 -0.2400 -0.00000
28 0.3366 -0.00000
29 0.5383 -0.00000
30 0.5507 -0.00000
31 0.8965 0.00000
32 0.9287 0.00000
33 1.1957 0.00000
34 1.3372 0.00000
35 1.3717 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.6944 2.00000
3 -23.4095 2.00000
4 -22.5935 2.00000
5 -14.1303 2.00000
6 -13.2381 2.00000
7 -12.5450 2.00000
8 -11.0462 2.00000
9 -10.5501 2.00000
10 -9.8001 2.00000
11 -9.4353 2.00000
12 -9.1576 2.00000
13 -9.0398 2.00000
14 -8.6939 2.00000
15 -8.3723 2.00000
16 -8.1364 2.00000
17 -7.8892 2.00000
18 -7.4321 2.00000
19 -7.1499 2.00000
20 -6.9711 2.00000
21 -6.9113 2.00000
22 -6.3693 2.00000
23 -6.1725 2.00000
24 -5.7775 2.00000
25 -4.8717 1.98409
26 -2.1006 -0.00000
27 -0.1323 -0.00000
28 0.4315 -0.00000
29 0.4910 -0.00000
30 0.5384 -0.00000
31 0.7458 0.00000
32 1.0611 0.00000
33 1.1864 0.00000
34 1.2245 0.00000
35 1.3848 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1698 2.00000
2 -23.6941 2.00000
3 -23.4092 2.00000
4 -22.5931 2.00000
5 -14.1292 2.00000
6 -13.2373 2.00000
7 -12.5481 2.00000
8 -11.0473 2.00000
9 -10.5458 2.00000
10 -9.7913 2.00000
11 -9.4357 2.00000
12 -9.1614 2.00000
13 -9.0411 2.00000
14 -8.7039 2.00000
15 -8.3715 2.00000
16 -8.1409 2.00000
17 -7.8875 2.00000
18 -7.4307 2.00000
19 -7.1333 2.00000
20 -6.9695 2.00000
21 -6.9105 2.00000
22 -6.3674 2.00000
23 -6.1675 2.00000
24 -5.7775 2.00000
25 -4.8864 2.01614
26 -2.0934 -0.00000
27 -0.2144 -0.00000
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31 0.9299 0.00000
32 1.0973 0.00000
33 1.1925 0.00000
34 1.2357 0.00000
35 1.4249 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
13.693 -16.778 -0.041 -0.022 0.003 0.052 0.028 -0.003
-16.778 20.589 0.052 0.028 -0.003 -0.066 -0.036 0.004
-0.041 0.052 -10.263 0.012 -0.037 12.680 -0.016 0.050
-0.022 0.028 0.012 -10.268 0.062 -0.016 12.686 -0.083
0.003 -0.003 -0.037 0.062 -10.364 0.050 -0.083 12.815
0.052 -0.066 12.680 -0.016 0.050 -15.585 0.021 -0.067
0.028 -0.036 -0.016 12.686 -0.083 0.021 -15.594 0.112
-0.003 0.004 0.050 -0.083 12.815 -0.067 0.112 -15.768
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.144 0.076 -0.012 0.058 0.031 -0.005
0.576 0.140 0.134 0.071 -0.008 0.027 0.014 -0.002
0.144 0.134 2.265 -0.024 0.071 0.277 -0.016 0.051
0.076 0.071 -0.024 2.296 -0.124 -0.016 0.288 -0.085
-0.012 -0.008 0.071 -0.124 2.466 0.051 -0.086 0.416
0.058 0.027 0.277 -0.016 0.051 0.038 -0.005 0.014
0.031 0.014 -0.016 0.288 -0.086 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.085 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -63.95815 1174.52907 -209.94309 -96.44546 -69.97969 -640.95841
Hartree 693.45079 1579.53402 600.02731 -59.78609 -43.92308 -445.83401
E(xc) -201.58937 -200.56690 -201.73078 -0.20832 -0.24728 -0.60434
Local -1211.77708 -3301.96188 -983.13514 151.79288 111.72962 1070.14962
n-local 13.76573 17.21199 18.80204 -0.19611 0.13940 1.18796
augment 7.59773 5.51741 7.40103 0.47649 0.09379 0.62851
Kinetic 746.89105 703.08076 752.01526 7.19023 3.63178 16.65649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0862484 -15.1224740 -9.0303183 2.8236241 1.4445338 1.2258349
in kB -12.9556038 -24.2288851 -14.4681713 4.5239466 2.3143993 1.9640049
external PRESSURE = -17.2175534 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.179E+03 0.628E+02 0.318E+02 -.196E+03 -.719E+02 -.797E+00 0.168E+02 0.901E+01 -.758E-04 0.128E-03 0.428E-03
-.817E+02 -.456E+02 0.144E+03 0.834E+02 0.460E+02 -.161E+03 -.253E+01 0.705E+00 0.175E+02 0.927E-04 0.298E-03 -.621E-04
0.403E+02 0.506E+02 -.154E+03 -.307E+02 -.557E+02 0.169E+03 -.962E+01 0.507E+01 -.151E+02 -.744E-04 -.408E-04 -.215E-03
0.655E+02 -.128E+03 -.299E+01 -.602E+02 0.131E+03 -.112E+02 -.512E+01 -.193E+01 0.140E+02 0.286E-03 0.142E-03 0.472E-04
0.119E+03 0.131E+03 -.145E+02 -.121E+03 -.134E+03 0.143E+02 0.222E+01 0.300E+01 0.711E+00 -.613E-03 -.338E-03 0.301E-03
-.165E+03 0.648E+02 0.298E+02 0.169E+03 -.668E+02 -.288E+02 -.353E+01 0.229E+01 -.918E+00 0.430E-03 0.830E-03 -.287E-03
0.935E+02 -.690E+02 -.123E+03 -.960E+02 0.681E+02 0.128E+03 0.231E+01 0.149E+01 -.468E+01 0.493E-04 0.572E-03 -.177E-03
-.762E+01 -.124E+03 0.477E+02 0.205E+02 0.130E+03 -.497E+02 -.128E+02 -.496E+01 0.211E+01 0.125E-03 -.391E-03 0.248E-04
0.995E+01 0.405E+02 -.293E+02 -.998E+01 -.431E+02 0.313E+02 0.636E-02 0.253E+01 -.199E+01 -.466E-04 -.801E-04 0.506E-05
0.448E+02 0.139E+02 0.267E+02 -.472E+02 -.139E+02 -.286E+02 0.246E+01 -.698E-01 0.198E+01 -.229E-04 -.484E-04 0.499E-04
-.314E+02 0.262E+02 0.353E+02 0.327E+02 -.277E+02 -.377E+02 -.136E+01 0.164E+01 0.239E+01 0.305E-04 -.325E-04 -.378E-04
-.432E+02 0.425E+01 -.297E+02 0.451E+02 -.391E+01 0.321E+02 -.194E+01 -.314E+00 -.246E+01 0.279E-04 0.347E-04 0.436E-04
0.478E+02 -.428E+01 -.153E+02 -.498E+02 0.437E+01 0.154E+02 0.282E+01 0.293E+00 -.249E+00 -.322E-04 0.160E-04 0.322E-04
-.749E+01 -.149E+02 -.469E+02 0.835E+01 0.156E+02 0.487E+02 -.119E+01 -.496E+00 -.258E+01 0.124E-04 0.741E-04 0.347E-05
0.114E+02 -.245E+02 0.245E+02 -.111E+02 0.241E+02 -.240E+02 0.272E+00 -.494E+00 0.673E+00 0.471E-04 0.278E-04 0.255E-04
-.141E+02 -.270E+02 0.375E+02 0.147E+02 0.281E+02 -.401E+02 -.810E+00 -.144E+01 0.262E+01 0.362E-04 0.144E-04 -.146E-05
-.340E+02 -.280E+02 -.228E+02 0.355E+02 0.291E+02 0.251E+02 -.160E+01 -.118E+01 -.247E+01 -.308E-04 0.521E-05 0.443E-05
0.148E+02 -.656E+02 0.932E+01 -.147E+02 0.649E+02 -.102E+02 0.159E+00 -.213E+01 0.412E+00 0.332E-04 -.158E-03 0.148E-03
-----------------------------------------------------------------------------------------------
0.310E+02 -.208E+02 -.211E+02 -.178E-13 0.568E-13 -.266E-13 -.310E+02 0.208E+02 0.210E+02 0.276E-03 0.105E-02 0.333E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69049 2.27804 4.83154 0.299111 -0.020692 -0.128164
5.56829 4.63417 3.84200 -0.890696 1.122121 0.511600
3.31796 3.66997 6.68721 0.044179 -0.019908 -0.733377
3.29355 6.35431 5.72579 0.208708 0.328326 -0.114452
3.31499 2.30609 5.71757 -0.034309 0.684272 0.440366
6.03097 3.12364 4.38820 -0.452880 0.255015 0.036572
2.80229 5.22105 6.95712 -0.158416 0.557760 0.250855
5.10995 6.24997 4.13491 0.099227 0.555973 0.071293
3.30552 1.13535 6.62948 -0.030164 -0.027351 -0.033474
2.14955 2.34098 4.78783 0.021980 -0.027206 0.058647
6.67101 2.37448 3.26973 -0.055657 0.187271 0.040092
6.95297 3.27985 5.55436 -0.066145 0.033318 -0.082713
1.26788 5.09855 7.07600 0.751486 0.381821 -0.193242
3.43700 5.52490 8.32769 -0.334870 0.135405 -0.768454
3.54500 7.88129 3.91114 0.538815 -0.874956 1.191607
5.51498 6.90831 2.85012 -0.148719 -0.332934 0.046170
5.87929 6.78827 5.29166 -0.064178 -0.111898 -0.088958
3.24916 7.55598 5.32821 0.272527 -2.826338 -0.504368
-----------------------------------------------------------------------------------
total drift: 0.004884 0.009726 -0.015838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.7712954120 eV
energy without entropy= -86.7829538787 energy(sigma->0) = -86.77518157
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.217
2 1.238 2.929 0.004 4.171
3 1.237 2.954 0.005 4.195
4 1.262 2.815 0.004 4.081
5 0.672 0.946 0.295 1.913
6 0.671 0.938 0.290 1.899
7 0.667 0.888 0.252 1.807
8 0.684 0.809 0.168 1.661
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.145 0.001 0.000 0.146
14 0.146 0.001 0.000 0.146
15 0.119 0.000 0.000 0.119
16 0.147 0.001 0.000 0.148
17 0.149 0.001 0.000 0.150
18 0.093 0.002 0.000 0.095
--------------------------------------------------
tot 9.07 15.26 1.02 25.35
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.195
User time (sec): 161.307
System time (sec): 0.888
Elapsed time (sec): 162.373
Maximum memory used (kb): 893396.
Average memory used (kb): N/A
Minor page faults: 154262
Major page faults: 0
Voluntary context switches: 3852