./iterations/neb0_image06_iter290_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:02:23
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 0.466 0.267 0.489- 6 1.64 5 1.64
2 0.590 0.496 0.548- 6 1.65 8 1.66
3 0.236 0.352 0.629- 7 1.66 5 1.67
4 0.334 0.574 0.526- 7 1.64 8 1.74
5 0.321 0.229 0.554- 9 1.48 10 1.49 1 1.64 3 1.67
6 0.608 0.348 0.477- 11 1.48 12 1.48 1 1.64 2 1.65
7 0.269 0.511 0.663- 14 1.47 13 1.49 4 1.64 3 1.66
8 0.496 0.611 0.473- 16 1.48 17 1.52 2 1.66 4 1.74
9 0.344 0.133 0.665- 5 1.48
10 0.240 0.171 0.444- 5 1.49
11 0.634 0.375 0.334- 6 1.48
12 0.716 0.274 0.545- 6 1.48
13 0.145 0.576 0.716- 7 1.49
14 0.377 0.534 0.761- 7 1.47
15 0.413 0.771 0.470-
16 0.474 0.595 0.328- 8 1.48
17 0.600 0.722 0.469- 8 1.52
18 0.348 0.733 0.441-
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)
0.465935760 0.267481920 0.488682070
0.590087000 0.496140080 0.548332640
0.236381740 0.352239420 0.629136940
0.333884790 0.573685330 0.525985450
0.321073980 0.229235260 0.554376370
0.607575230 0.348304070 0.476819020
0.268617870 0.511273190 0.663275060
0.495858510 0.610757500 0.473057850
0.344197650 0.133126870 0.664619710
0.240181430 0.171287440 0.444054420
0.633763080 0.375214430 0.333688320
0.716412080 0.274331990 0.544866770
0.144801290 0.575623230 0.715687520
0.377031880 0.533627830 0.760520250
0.413078330 0.770790540 0.469946440
0.473704270 0.594733460 0.328111270
0.599738030 0.722008350 0.468603430
0.347763220 0.732657350 0.441294910
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)
0.46593576 0.26748192 0.48868207
0.59008700 0.49614008 0.54833264
0.23638174 0.35223942 0.62913694
0.33388479 0.57368533 0.52598545
0.32107398 0.22923526 0.55437637
0.60757523 0.34830407 0.47681902
0.26861787 0.51127319 0.66327506
0.49585851 0.61075750 0.47305785
0.34419765 0.13312687 0.66461971
0.24018143 0.17128744 0.44405442
0.63376308 0.37521443 0.33368832
0.71641208 0.27433199 0.54486677
0.14480129 0.57562323 0.71568752
0.37703188 0.53362783 0.76052025
0.41307833 0.77079054 0.46994644
0.47370427 0.59473346 0.32811127
0.59973803 0.72200835 0.46860343
0.34776322 0.73265735 0.44129491
position of ions in cartesian coordinates (Angst):
4.65935760 2.67481920 4.88682070
5.90087000 4.96140080 5.48332640
2.36381740 3.52239420 6.29136940
3.33884790 5.73685330 5.25985450
3.21073980 2.29235260 5.54376370
6.07575230 3.48304070 4.76819020
2.68617870 5.11273190 6.63275060
4.95858510 6.10757500 4.73057850
3.44197650 1.33126870 6.64619710
2.40181430 1.71287440 4.44054420
6.33763080 3.75214430 3.33688320
7.16412080 2.74331990 5.44866770
1.44801290 5.75623230 7.15687520
3.77031880 5.33627830 7.60520250
4.13078330 7.70790540 4.69946440
4.73704270 5.94733460 3.28111270
5.99738030 7.22008350 4.68603430
3.47763220 7.32657350 4.41294910
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 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) : 0.3756193E+03 (-0.1433186E+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 = 1200.62209142
-Hartree energ DENC = -2991.74599744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86286236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00056953
eigenvalues EBANDS = -266.84503127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.61931260 eV
energy without entropy = 375.61874306 energy(sigma->0) = 375.61912275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3701959E+03 (-0.3577041E+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 = 1200.62209142
-Hartree energ DENC = -2991.74599744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86286236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144949
eigenvalues EBANDS = -637.04184085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.42338296 eV
energy without entropy = 5.42193348 energy(sigma->0) = 5.42289980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9965386E+02 (-0.9924615E+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 = 1200.62209142
-Hartree energ DENC = -2991.74599744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86286236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02734237
eigenvalues EBANDS = -736.72159272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.23047602 eV
energy without entropy = -94.25781839 energy(sigma->0) = -94.23959014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4787269E+01 (-0.4767495E+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 = 1200.62209142
-Hartree energ DENC = -2991.74599744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86286236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02374907
eigenvalues EBANDS = -741.50526852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.01774512 eV
energy without entropy = -99.04149419 energy(sigma->0) = -99.02566148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9718751E-01 (-0.9713455E-01)
number of electron 49.9999946 magnetization
augmentation part 2.6628477 magnetization
Broyden mixing:
rms(total) = 0.22251E+01 rms(broyden)= 0.22242E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -2991.74599744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86286236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02375381
eigenvalues EBANDS = -741.60246077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.11493263 eV
energy without entropy = -99.13868645 energy(sigma->0) = -99.12285057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8397680E+01 (-0.2973729E+01)
number of electron 49.9999954 magnetization
augmentation part 2.0875892 magnetization
Broyden mixing:
rms(total) = 0.11618E+01 rms(broyden)= 0.11614E+01
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3092.84824849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.45023717
PAW double counting = 3112.43629633 -3050.75246497
entropy T*S EENTRO = 0.01554027
eigenvalues EBANDS = -637.27585534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71725240 eV
energy without entropy = -90.73279267 energy(sigma->0) = -90.72243249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8401362E+00 (-0.1670221E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0073708 magnetization
Broyden mixing:
rms(total) = 0.48216E+00 rms(broyden)= 0.48209E+00
rms(prec ) = 0.59016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.1107 1.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3118.86492843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43881030
PAW double counting = 4734.68812262 -4673.08030907
entropy T*S EENTRO = 0.01702378
eigenvalues EBANDS = -612.33307804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87711622 eV
energy without entropy = -89.89414000 energy(sigma->0) = -89.88279082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3958531E+00 (-0.5937641E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0308917 magnetization
Broyden mixing:
rms(total) = 0.15828E+00 rms(broyden)= 0.15826E+00
rms(prec ) = 0.22253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.1807 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3135.74098818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70378327
PAW double counting = 5504.93363637 -5443.31611665
entropy T*S EENTRO = 0.01881589
eigenvalues EBANDS = -596.33763648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48126316 eV
energy without entropy = -89.50007906 energy(sigma->0) = -89.48753513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8912200E-01 (-0.1258316E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0310215 magnetization
Broyden mixing:
rms(total) = 0.44045E-01 rms(broyden)= 0.44025E-01
rms(prec ) = 0.90347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
2.3597 1.0824 1.0824 1.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3152.30897913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67480824
PAW double counting = 5787.00943419 -5725.44378994
entropy T*S EENTRO = 0.01878047
eigenvalues EBANDS = -580.59963760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39214116 eV
energy without entropy = -89.41092163 energy(sigma->0) = -89.39840132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1071303E-01 (-0.3927091E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0216870 magnetization
Broyden mixing:
rms(total) = 0.30238E-01 rms(broyden)= 0.30227E-01
rms(prec ) = 0.57005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.5038 2.5038 0.9524 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3161.31497865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02108811
PAW double counting = 5803.50812937 -5741.95297553
entropy T*S EENTRO = 0.01863971
eigenvalues EBANDS = -571.91857375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38142813 eV
energy without entropy = -89.40006784 energy(sigma->0) = -89.38764137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3512169E-02 (-0.1072298E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0280359 magnetization
Broyden mixing:
rms(total) = 0.16178E-01 rms(broyden)= 0.16169E-01
rms(prec ) = 0.32720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
2.6722 2.1794 1.0222 1.1705 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3164.19133007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99664141
PAW double counting = 5721.98670341 -5660.38955967
entropy T*S EENTRO = 0.01922301
eigenvalues EBANDS = -569.06386100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38494030 eV
energy without entropy = -89.40416331 energy(sigma->0) = -89.39134797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1686292E-02 (-0.2884293E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0252343 magnetization
Broyden mixing:
rms(total) = 0.92931E-02 rms(broyden)= 0.92905E-02
rms(prec ) = 0.22202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
3.1019 2.4502 1.8212 1.1129 1.1129 0.9310 1.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3166.63352791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09080982
PAW double counting = 5744.66281850 -5683.07067770
entropy T*S EENTRO = 0.01911787
eigenvalues EBANDS = -566.71240979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38662659 eV
energy without entropy = -89.40574446 energy(sigma->0) = -89.39299922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4599437E-02 (-0.2670803E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0263770 magnetization
Broyden mixing:
rms(total) = 0.83653E-02 rms(broyden)= 0.83612E-02
rms(prec ) = 0.14189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
3.3452 2.3249 2.3249 0.9387 1.1347 1.1347 0.9975 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3168.41431964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09011142
PAW double counting = 5730.52217803 -5668.91683140
entropy T*S EENTRO = 0.01911728
eigenvalues EBANDS = -564.94872434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39122603 eV
energy without entropy = -89.41034331 energy(sigma->0) = -89.39759846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2303858E-02 (-0.6801784E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0257419 magnetization
Broyden mixing:
rms(total) = 0.33789E-02 rms(broyden)= 0.33766E-02
rms(prec ) = 0.79737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
4.6317 2.6155 2.2061 0.9038 1.0265 1.1421 1.1421 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.15365601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10581522
PAW double counting = 5735.10944263 -5673.50627046
entropy T*S EENTRO = 0.01927096
eigenvalues EBANDS = -564.22537484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39352989 eV
energy without entropy = -89.41280085 energy(sigma->0) = -89.39995354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3151696E-02 (-0.5664346E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0252327 magnetization
Broyden mixing:
rms(total) = 0.34798E-02 rms(broyden)= 0.34773E-02
rms(prec ) = 0.57147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
5.6885 2.7276 2.2600 1.6722 1.1067 1.1067 0.9166 0.9166 1.0060 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.65502731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10535863
PAW double counting = 5736.50153419 -5674.89924632
entropy T*S EENTRO = 0.01929743
eigenvalues EBANDS = -563.72584081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39668158 eV
energy without entropy = -89.41597901 energy(sigma->0) = -89.40311406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1874085E-02 (-0.1935966E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0251138 magnetization
Broyden mixing:
rms(total) = 0.18073E-02 rms(broyden)= 0.18067E-02
rms(prec ) = 0.30142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
6.5611 3.0584 2.4710 2.0205 1.0651 1.0651 1.1445 1.1445 1.1255 0.9461
0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.77246897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10313443
PAW double counting = 5739.39431248 -5677.79247047
entropy T*S EENTRO = 0.01923410
eigenvalues EBANDS = -563.60753985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39855567 eV
energy without entropy = -89.41778976 energy(sigma->0) = -89.40496703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1191300E-02 (-0.2679322E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0257429 magnetization
Broyden mixing:
rms(total) = 0.21435E-02 rms(broyden)= 0.21419E-02
rms(prec ) = 0.28129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.0467 3.6052 2.5892 2.0781 1.5411 1.0562 1.0562 1.1148 1.1148 0.9408
0.9408 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.69912690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09568335
PAW double counting = 5737.93458574 -5676.33150248
entropy T*S EENTRO = 0.01921138
eigenvalues EBANDS = -563.67584067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39974697 eV
energy without entropy = -89.41895835 energy(sigma->0) = -89.40615076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2441377E-03 (-0.3945663E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0255477 magnetization
Broyden mixing:
rms(total) = 0.85053E-03 rms(broyden)= 0.85015E-03
rms(prec ) = 0.11197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
7.2564 3.8672 2.6050 2.1406 1.5769 1.1096 1.1096 1.0785 1.0785 1.1129
1.1129 0.9395 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.70903878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09643636
PAW double counting = 5738.09510987 -5676.49246755
entropy T*S EENTRO = 0.01924867
eigenvalues EBANDS = -563.66652228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39999111 eV
energy without entropy = -89.41923977 energy(sigma->0) = -89.40640733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1103539E-03 (-0.2778508E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0255224 magnetization
Broyden mixing:
rms(total) = 0.34864E-03 rms(broyden)= 0.34738E-03
rms(prec ) = 0.51922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.5611 4.3112 2.6469 2.3721 1.8385 1.0943 1.0943 1.1329 1.1329 1.0683
1.0683 0.9736 0.8950 0.9502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.69671052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09593539
PAW double counting = 5738.03228725 -5676.42946208
entropy T*S EENTRO = 0.01925327
eigenvalues EBANDS = -563.67864739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40010146 eV
energy without entropy = -89.41935473 energy(sigma->0) = -89.40651922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6892779E-04 (-0.5895882E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0254520 magnetization
Broyden mixing:
rms(total) = 0.35579E-03 rms(broyden)= 0.35572E-03
rms(prec ) = 0.46882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
7.8657 4.4690 2.7009 2.6062 1.8266 1.1063 1.1063 1.4102 1.1334 1.1334
1.0642 1.0642 0.9409 0.9409 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.68865597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09589985
PAW double counting = 5737.85934726 -5676.25663259
entropy T*S EENTRO = 0.01924741
eigenvalues EBANDS = -563.68661896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40017039 eV
energy without entropy = -89.41941779 energy(sigma->0) = -89.40658619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2564545E-04 (-0.2703956E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0254248 magnetization
Broyden mixing:
rms(total) = 0.24940E-03 rms(broyden)= 0.24938E-03
rms(prec ) = 0.32117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
7.9096 4.7836 2.7304 2.7304 1.9751 1.8239 1.1288 1.1288 1.0899 1.0899
1.1134 1.1134 0.9973 0.9973 0.9384 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.68495350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09578219
PAW double counting = 5737.74894308 -5676.14618928
entropy T*S EENTRO = 0.01924471
eigenvalues EBANDS = -563.69026584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40019603 eV
energy without entropy = -89.41944074 energy(sigma->0) = -89.40661094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.1330437E-04 (-0.2730789E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0254609 magnetization
Broyden mixing:
rms(total) = 0.80510E-04 rms(broyden)= 0.80203E-04
rms(prec ) = 0.11055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0524
7.9608 4.9149 2.9678 2.7711 2.1272 1.7279 1.7279 1.1521 1.1521 1.1782
1.1782 1.1230 1.1230 0.9936 0.9936 0.9222 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.68176765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09557089
PAW double counting = 5737.64283547 -5676.04000101
entropy T*S EENTRO = 0.01924066
eigenvalues EBANDS = -563.69333030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40020934 eV
energy without entropy = -89.41945000 energy(sigma->0) = -89.40662289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2405628E-05 (-0.7424294E-07)
number of electron 49.9999955 magnetization
augmentation part 2.0254609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1200.62209142
-Hartree energ DENC = -3169.68561818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09573269
PAW double counting = 5737.64849028 -5676.04570948
entropy T*S EENTRO = 0.01924009
eigenvalues EBANDS = -563.68958976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40021174 eV
energy without entropy = -89.41945183 energy(sigma->0) = -89.40662511
--------------------------------------------------------------------------------------------------------
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 -79.7769 2 -79.5087 3 -79.5862 4 -79.4184 5 -93.1289
6 -93.0602 7 -93.0203 8 -93.3449 9 -39.5181 10 -39.6993
11 -39.6395 12 -39.7960 13 -39.8766 14 -39.5450 15 -41.7086
16 -39.4730 17 -39.6515 18 -41.8066
E-fermi : -5.6010 XC(G=0): -2.5432 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2594 2.00000
2 -23.6901 2.00000
3 -23.6372 2.00000
4 -23.0511 2.00000
5 -14.2333 2.00000
6 -13.5368 2.00000
7 -12.6505 2.00000
8 -11.4243 2.00000
9 -10.5995 2.00000
10 -10.1136 2.00000
11 -9.7755 2.00000
12 -9.4012 2.00000
13 -9.0609 2.00000
14 -8.6450 2.00000
15 -8.4764 2.00000
16 -8.1895 2.00000
17 -7.9085 2.00000
18 -7.7275 2.00000
19 -7.3153 2.00000
20 -7.0268 2.00000
21 -6.6738 2.00000
22 -6.4328 2.00000
23 -6.2876 2.00001
24 -5.9563 2.03073
25 -5.7565 1.96809
26 -0.3030 -0.00000
27 0.0679 0.00000
28 0.4370 0.00000
29 0.5156 0.00000
30 0.7789 0.00000
31 1.0282 0.00000
32 1.3507 0.00000
33 1.5809 0.00000
34 1.6880 0.00000
35 1.8445 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2599 2.00000
2 -23.6905 2.00000
3 -23.6377 2.00000
4 -23.0516 2.00000
5 -14.2334 2.00000
6 -13.5370 2.00000
7 -12.6508 2.00000
8 -11.4244 2.00000
9 -10.5997 2.00000
10 -10.1139 2.00000
11 -9.7760 2.00000
12 -9.3997 2.00000
13 -9.0659 2.00000
14 -8.6466 2.00000
15 -8.4768 2.00000
16 -8.1866 2.00000
17 -7.9096 2.00000
18 -7.7283 2.00000
19 -7.3155 2.00000
20 -7.0277 2.00000
21 -6.6746 2.00000
22 -6.4353 2.00000
23 -6.2874 2.00001
24 -5.9570 2.03045
25 -5.7578 1.97167
26 -0.2903 -0.00000
27 0.1242 0.00000
28 0.3937 0.00000
29 0.6518 0.00000
30 0.7881 0.00000
31 0.9926 0.00000
32 1.2181 0.00000
33 1.6215 0.00000
34 1.6469 0.00000
35 1.7373 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2599 2.00000
2 -23.6906 2.00000
3 -23.6377 2.00000
4 -23.0515 2.00000
5 -14.2314 2.00000
6 -13.5407 2.00000
7 -12.6516 2.00000
8 -11.4188 2.00000
9 -10.5959 2.00000
10 -10.1202 2.00000
11 -9.7766 2.00000
12 -9.4096 2.00000
13 -9.0598 2.00000
14 -8.6497 2.00000
15 -8.4675 2.00000
16 -8.1820 2.00000
17 -7.9126 2.00000
18 -7.7283 2.00000
19 -7.3188 2.00000
20 -7.0292 2.00000
21 -6.6725 2.00000
22 -6.4321 2.00000
23 -6.2927 2.00001
24 -5.9595 2.02945
25 -5.7562 1.96726
26 -0.2766 0.00000
27 0.2148 0.00000
28 0.4423 0.00000
29 0.5885 0.00000
30 0.8062 0.00000
31 0.9693 0.00000
32 1.0832 0.00000
33 1.3661 0.00000
34 1.7315 0.00000
35 1.8081 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2598 2.00000
2 -23.6906 2.00000
3 -23.6378 2.00000
4 -23.0516 2.00000
5 -14.2335 2.00000
6 -13.5369 2.00000
7 -12.6507 2.00000
8 -11.4247 2.00000
9 -10.5999 2.00000
10 -10.1138 2.00000
11 -9.7762 2.00000
12 -9.4016 2.00000
13 -9.0611 2.00000
14 -8.6457 2.00000
15 -8.4768 2.00000
16 -8.1900 2.00000
17 -7.9092 2.00000
18 -7.7280 2.00000
19 -7.3159 2.00000
20 -7.0277 2.00000
21 -6.6746 2.00000
22 -6.4321 2.00000
23 -6.2896 2.00001
24 -5.9575 2.03023
25 -5.7581 1.97234
26 -0.3084 -0.00000
27 0.1234 0.00000
28 0.5215 0.00000
29 0.5717 0.00000
30 0.6747 0.00000
31 0.9032 0.00000
32 1.3335 0.00000
33 1.5566 0.00000
34 1.6408 0.00000
35 1.8069 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2598 2.00000
2 -23.6907 2.00000
3 -23.6377 2.00000
4 -23.0515 2.00000
5 -14.2312 2.00000
6 -13.5408 2.00000
7 -12.6516 2.00000
8 -11.4186 2.00000
9 -10.5957 2.00000
10 -10.1201 2.00000
11 -9.7767 2.00000
12 -9.4077 2.00000
13 -9.0645 2.00000
14 -8.6508 2.00000
15 -8.4673 2.00000
16 -8.1787 2.00000
17 -7.9131 2.00000
18 -7.7279 2.00000
19 -7.3182 2.00000
20 -7.0290 2.00000
21 -6.6724 2.00000
22 -6.4338 2.00000
23 -6.2921 2.00001
24 -5.9595 2.02946
25 -5.7565 1.96803
26 -0.2729 0.00000
27 0.3446 0.00000
28 0.3877 0.00000
29 0.6463 0.00000
30 0.8206 0.00000
31 1.0169 0.00000
32 1.2142 0.00000
33 1.3383 0.00000
34 1.4068 0.00000
35 1.6865 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2598 2.00000
2 -23.6908 2.00000
3 -23.6377 2.00000
4 -23.0515 2.00000
5 -14.2314 2.00000
6 -13.5407 2.00000
7 -12.6515 2.00000
8 -11.4189 2.00000
9 -10.5960 2.00000
10 -10.1201 2.00000
11 -9.7769 2.00000
12 -9.4095 2.00000
13 -9.0597 2.00000
14 -8.6499 2.00000
15 -8.4675 2.00000
16 -8.1819 2.00000
17 -7.9125 2.00000
18 -7.7279 2.00000
19 -7.3187 2.00000
20 -7.0290 2.00000
21 -6.6724 2.00000
22 -6.4307 2.00000
23 -6.2939 2.00001
24 -5.9600 2.02927
25 -5.7571 1.96971
26 -0.2934 -0.00000
27 0.2781 0.00000
28 0.5741 0.00000
29 0.5793 0.00000
30 0.8104 0.00000
31 0.8636 0.00000
32 1.1277 0.00000
33 1.2869 0.00000
34 1.6167 0.00000
35 1.6782 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2599 2.00000
2 -23.6905 2.00000
3 -23.6377 2.00000
4 -23.0516 2.00000
5 -14.2334 2.00000
6 -13.5369 2.00000
7 -12.6508 2.00000
8 -11.4245 2.00000
9 -10.5997 2.00000
10 -10.1137 2.00000
11 -9.7762 2.00000
12 -9.3996 2.00000
13 -9.0659 2.00000
14 -8.6467 2.00000
15 -8.4768 2.00000
16 -8.1865 2.00000
17 -7.9095 2.00000
18 -7.7279 2.00000
19 -7.3155 2.00000
20 -7.0276 2.00000
21 -6.6745 2.00000
22 -6.4336 2.00000
23 -6.2886 2.00001
24 -5.9576 2.03022
25 -5.7587 1.97402
26 -0.3072 -0.00000
27 0.1569 0.00000
28 0.4753 0.00000
29 0.6805 0.00000
30 0.8140 0.00000
31 0.9407 0.00000
32 1.3168 0.00000
33 1.4376 0.00000
34 1.5735 0.00000
35 1.6734 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2596 2.00000
2 -23.6902 2.00000
3 -23.6372 2.00000
4 -23.0512 2.00000
5 -14.2311 2.00000
6 -13.5405 2.00000
7 -12.6514 2.00000
8 -11.4183 2.00000
9 -10.5953 2.00000
10 -10.1198 2.00000
11 -9.7767 2.00000
12 -9.4072 2.00000
13 -9.0642 2.00000
14 -8.6503 2.00000
15 -8.4670 2.00000
16 -8.1780 2.00000
17 -7.9126 2.00000
18 -7.7273 2.00000
19 -7.3175 2.00000
20 -7.0284 2.00000
21 -6.6719 2.00000
22 -6.4317 2.00000
23 -6.2923 2.00001
24 -5.9594 2.02949
25 -5.7570 1.96948
26 -0.2951 -0.00000
27 0.3904 0.00000
28 0.4453 0.00000
29 0.6636 0.00000
30 0.8878 0.00000
31 0.9697 0.00000
32 1.2739 0.00000
33 1.3736 0.00000
34 1.4705 0.00000
35 1.5529 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
13.696 -16.782 -0.021 -0.027 0.001 0.026 0.034 -0.002
-16.782 20.594 0.027 0.034 -0.002 -0.034 -0.043 0.002
-0.021 0.027 -10.265 0.008 -0.055 12.682 -0.011 0.073
-0.027 0.034 0.008 -10.250 0.041 -0.011 12.662 -0.055
0.001 -0.002 -0.055 0.041 -10.379 0.073 -0.055 12.835
0.026 -0.034 12.682 -0.011 0.073 -15.588 0.015 -0.098
0.034 -0.043 -0.011 12.662 -0.055 0.015 -15.561 0.075
-0.002 0.002 0.073 -0.055 12.835 -0.098 0.075 -15.793
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.075 0.091 -0.005 0.030 0.037 -0.002
0.584 0.142 0.069 0.086 -0.005 0.014 0.017 -0.001
0.075 0.069 2.283 -0.032 0.126 0.283 -0.014 0.077
0.091 0.086 -0.032 2.261 -0.070 -0.015 0.265 -0.054
-0.005 -0.005 0.126 -0.070 2.507 0.077 -0.054 0.438
0.030 0.014 0.283 -0.015 0.077 0.040 -0.005 0.022
0.037 0.017 -0.014 0.265 -0.054 -0.005 0.036 -0.015
-0.002 -0.001 0.077 -0.054 0.438 0.022 -0.015 0.085
------------------------ 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 747.16119 1067.37523 -613.91653 68.61067 -31.19289 -479.35043
Hartree 1316.15170 1568.39485 285.14002 37.71097 -28.92455 -312.54735
E(xc) -204.16615 -203.98519 -205.13265 0.01803 -0.01594 -0.35958
Local -2631.32913 -3201.15349 -265.48718 -103.62090 63.92339 779.85666
n-local 16.91068 13.29564 16.72619 0.86842 -0.66461 0.00349
augment 6.64953 7.28740 7.69466 -0.19903 -0.18942 0.40474
Kinetic 735.33298 743.77212 765.68290 -4.74857 -4.90770 12.95905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7561411 2.5196179 -1.7595240 -1.3604030 -1.9717261 0.9665822
in kB -9.2223588 4.0368747 -2.8190694 -2.1796069 -3.1590549 1.5486360
external PRESSURE = -2.6681845 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
-----------------------------------------------------------------------------------------------
-.450E+02 0.176E+03 0.933E+02 0.455E+02 -.184E+03 -.104E+03 -.656E+00 0.856E+01 0.110E+02 0.802E-04 -.260E-03 -.747E-04
-.206E+03 -.728E+02 -.110E+03 0.221E+03 0.802E+02 0.136E+03 -.147E+02 -.755E+01 -.258E+02 0.249E-04 0.491E-05 0.355E-04
0.198E+03 0.870E+02 -.105E+03 -.220E+03 -.946E+02 0.112E+03 0.217E+02 0.764E+01 -.720E+01 -.136E-03 -.112E-03 0.238E-03
0.130E+03 -.134E+03 0.699E+02 -.142E+03 0.139E+03 -.890E+02 0.124E+02 -.468E+01 0.193E+02 0.126E-04 0.176E-03 -.654E-04
0.777E+02 0.163E+03 0.168E+01 -.786E+02 -.168E+03 -.806E+00 0.559E+00 0.458E+01 -.402E+00 -.390E-03 -.393E-04 0.262E-03
-.172E+03 0.831E+02 0.696E+02 0.174E+03 -.824E+02 -.712E+02 -.222E+01 -.681E+00 0.174E+01 0.345E-03 0.147E-03 -.463E-04
0.953E+02 -.844E+02 -.159E+03 -.925E+02 0.864E+02 0.162E+03 -.252E+01 -.242E+01 -.261E+01 0.338E-04 -.113E-03 -.499E-04
-.581E+02 -.149E+03 0.806E+02 0.640E+02 0.147E+03 -.884E+02 -.620E+01 0.142E+01 0.736E+01 -.123E-03 0.409E-04 -.110E-04
0.412E+00 0.416E+02 -.352E+02 0.126E+00 -.439E+02 0.376E+02 -.484E+00 0.203E+01 -.242E+01 -.194E-04 -.107E-04 0.226E-04
0.316E+02 0.304E+02 0.336E+02 -.335E+02 -.316E+02 -.360E+02 0.172E+01 0.126E+01 0.238E+01 0.359E-05 -.101E-04 0.528E-05
-.258E+02 0.366E+01 0.522E+02 0.265E+02 -.326E+01 -.555E+02 -.549E+00 -.631E+00 0.311E+01 0.146E-04 -.345E-05 -.295E-04
-.430E+02 0.279E+02 -.142E+02 0.454E+02 -.295E+02 0.158E+02 -.238E+01 0.160E+01 -.149E+01 0.825E-05 0.176E-04 0.562E-05
0.402E+02 -.249E+02 -.274E+02 -.429E+02 0.262E+02 0.282E+02 0.261E+01 -.136E+01 -.120E+01 0.108E-04 -.188E-04 0.313E-04
-.169E+02 -.153E+02 -.540E+02 0.194E+02 0.156E+02 0.566E+02 -.241E+01 -.543E+00 -.206E+01 0.441E-05 -.513E-07 0.256E-04
-.853E+01 -.501E+02 0.294E+01 0.105E+02 0.538E+02 -.218E+01 -.302E+01 -.277E+01 -.155E+01 0.772E-05 0.682E-05 -.613E-05
-.171E+01 -.120E+02 0.582E+02 0.132E+01 0.114E+02 -.617E+02 0.495E+00 0.280E+00 0.317E+01 0.575E-05 0.209E-04 -.157E-04
-.346E+02 -.407E+02 0.869E+01 0.361E+02 0.428E+02 -.819E+01 -.212E+01 -.199E+01 0.266E+00 -.428E-04 0.326E-05 -.232E-04
0.310E+02 -.361E+02 0.292E+02 -.342E+02 0.355E+02 -.305E+02 0.396E+01 0.182E+01 0.150E+01 0.249E-04 -.690E-05 0.675E-05
-----------------------------------------------------------------------------------------------
-.623E+01 -.657E+01 -.513E+01 0.000E+00 0.426E-13 0.355E-14 0.622E+01 0.656E+01 0.515E+01 -.135E-03 -.156E-03 0.311E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65936 2.67482 4.88682 -0.146102 -0.058500 -0.005356
5.90087 4.96140 5.48333 -0.078027 -0.195733 -0.094590
2.36382 3.52239 6.29137 0.345979 0.025757 -0.149138
3.33885 5.73685 5.25985 0.771620 -0.015424 0.269014
3.21074 2.29235 5.54376 -0.341178 -0.029348 0.469202
6.07575 3.48304 4.76819 0.057422 0.056381 0.134392
2.68618 5.11273 6.63275 0.331847 -0.443903 -0.089711
4.95859 6.10757 4.73058 -0.309974 -0.496482 -0.419670
3.44198 1.33127 6.64620 0.054400 -0.244117 0.012448
2.40181 1.71287 4.44054 -0.108163 0.091307 0.028826
6.33763 3.75214 3.33688 0.110707 -0.224439 -0.195140
7.16412 2.74332 5.44867 0.024130 -0.052215 0.033578
1.44801 5.75623 7.15688 -0.047565 -0.034569 -0.370412
3.77032 5.33628 7.60520 0.104485 -0.273799 0.543967
4.13078 7.70791 4.69946 -1.025799 0.905748 -0.793721
4.73704 5.94733 3.28111 0.104836 -0.343962 -0.284171
5.99738 7.22008 4.68603 -0.604795 0.096562 0.765828
3.47763 7.32657 4.41295 0.756177 1.236735 0.144655
-----------------------------------------------------------------------------------
total drift: -0.012089 -0.009553 0.021610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4002117427 eV
energy without entropy= -89.4194518306 energy(sigma->0) = -89.40662511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.223
2 1.249 2.943 0.007 4.200
3 1.241 2.947 0.006 4.194
4 1.247 2.939 0.006 4.192
5 0.672 0.949 0.301 1.921
6 0.678 0.968 0.309 1.955
7 0.674 0.965 0.301 1.940
8 0.663 0.921 0.289 1.872
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.155 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.155 0.001 0.000 0.155
17 0.147 0.001 0.000 0.148
18 0.143 0.002 0.000 0.145
--------------------------------------------------
tot 9.18 15.63 1.22 26.02
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.326
User time (sec): 159.498
System time (sec): 0.828
Elapsed time (sec): 160.575
Maximum memory used (kb): 892152.
Average memory used (kb): N/A
Minor page faults: 139522
Major page faults: 0
Voluntary context switches: 5785