iterations/neb0_image02_iter112_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 01:42:12
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 0.468 0.239 0.479- 5 1.64 6 1.64
2 0.539 0.477 0.374- 6 1.64 8 1.65
3 0.330 0.374 0.667- 5 1.64 7 1.64
4 0.277 0.631 0.599- 18 0.98 7 1.65
5 0.330 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.264 0.516 0.716- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.534 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.120 0.652- 5 1.49
10 0.213 0.248 0.475- 5 1.49
11 0.662 0.261 0.322- 6 1.48
12 0.684 0.357 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.48
14 0.336 0.558 0.840- 7 1.49
15 0.395 0.687 0.351- 8 1.49
16 0.624 0.695 0.270- 8 1.49
17 0.579 0.692 0.509- 8 1.50
18 0.340 0.705 0.612- 4 0.98
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)
0.467766760 0.238571470 0.479453040
0.539022180 0.476598930 0.374237050
0.329540320 0.373680210 0.667281860
0.276593740 0.631491890 0.599416640
0.329518870 0.242767570 0.568209240
0.593493510 0.333307820 0.431974640
0.263596150 0.516033560 0.716244240
0.533652060 0.641189380 0.376186650
0.326104450 0.119768490 0.651917050
0.213109280 0.248026450 0.475373980
0.662064480 0.261173520 0.321851110
0.684253980 0.356802860 0.548231910
0.118250860 0.496049170 0.737759660
0.335661160 0.557775300 0.839821930
0.394579890 0.687474090 0.350872250
0.623870270 0.694617500 0.270438620
0.578994110 0.692190840 0.509483280
0.340014040 0.704998950 0.612304870
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)
0.46776676 0.23857147 0.47945304
0.53902218 0.47659893 0.37423705
0.32954032 0.37368021 0.66728186
0.27659374 0.63149189 0.59941664
0.32951887 0.24276757 0.56820924
0.59349351 0.33330782 0.43197464
0.26359615 0.51603356 0.71624424
0.53365206 0.64118938 0.37618665
0.32610445 0.11976849 0.65191705
0.21310928 0.24802645 0.47537398
0.66206448 0.26117352 0.32185111
0.68425398 0.35680286 0.54823191
0.11825086 0.49604917 0.73775966
0.33566116 0.55777530 0.83982193
0.39457989 0.68747409 0.35087225
0.62387027 0.69461750 0.27043862
0.57899411 0.69219084 0.50948328
0.34001404 0.70499895 0.61230487
position of ions in cartesian coordinates (Angst):
4.67766760 2.38571470 4.79453040
5.39022180 4.76598930 3.74237050
3.29540320 3.73680210 6.67281860
2.76593740 6.31491890 5.99416640
3.29518870 2.42767570 5.68209240
5.93493510 3.33307820 4.31974640
2.63596150 5.16033560 7.16244240
5.33652060 6.41189380 3.76186650
3.26104450 1.19768490 6.51917050
2.13109280 2.48026450 4.75373980
6.62064480 2.61173520 3.21851110
6.84253980 3.56802860 5.48231910
1.18250860 4.96049170 7.37759660
3.35661160 5.57775300 8.39821930
3.94579890 6.87474090 3.50872250
6.23870270 6.94617500 2.70438620
5.78994110 6.92190840 5.09483280
3.40014040 7.04998950 6.12304870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3677028E+03 (-0.1429427E+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 = 899.22403618
-Hartree energ DENC = -2693.81423092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88798924
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00049605
eigenvalues EBANDS = -270.31930626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.70281017 eV
energy without entropy = 367.70330622 energy(sigma->0) = 367.70297552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3631061E+03 (-0.3484423E+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 = 899.22403618
-Hartree energ DENC = -2693.81423092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88798924
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00397419
eigenvalues EBANDS = -633.42986332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.59672335 eV
energy without entropy = 4.59274916 energy(sigma->0) = 4.59539862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000821E+03 (-0.9974776E+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 = 899.22403618
-Hartree energ DENC = -2693.81423092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88798924
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01849052
eigenvalues EBANDS = -733.52643932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48533632 eV
energy without entropy = -95.50382684 energy(sigma->0) = -95.49149982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4683648E+01 (-0.4672417E+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 = 899.22403618
-Hartree energ DENC = -2693.81423092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88798924
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02488294
eigenvalues EBANDS = -738.21647930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16898387 eV
energy without entropy = -100.19386681 energy(sigma->0) = -100.17727819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9252443E-01 (-0.9248360E-01)
number of electron 50.0000067 magnetization
augmentation part 2.6690437 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2693.81423092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88798924
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02443503
eigenvalues EBANDS = -738.30855582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26150830 eV
energy without entropy = -100.28594334 energy(sigma->0) = -100.26965332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8592931E+01 (-0.3082696E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1081065 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2796.68645002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62615699
PAW double counting = 3106.43444490 -3044.84523563
entropy T*S EENTRO = 0.02071569
eigenvalues EBANDS = -632.07739701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66857770 eV
energy without entropy = -91.68929339 energy(sigma->0) = -91.67548293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8233307E+00 (-0.1820330E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0207534 magnetization
Broyden mixing:
rms(total) = 0.48337E+00 rms(broyden)= 0.48330E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1389 1.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2822.96633801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71401840
PAW double counting = 4736.75385243 -4675.27884116
entropy T*S EENTRO = 0.01934374
eigenvalues EBANDS = -606.94646974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84524697 eV
energy without entropy = -90.86459071 energy(sigma->0) = -90.85169488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3855359E+00 (-0.5624576E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0439847 magnetization
Broyden mixing:
rms(total) = 0.16827E+00 rms(broyden)= 0.16826E+00
rms(prec ) = 0.23020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2042 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2838.04994771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95002536
PAW double counting = 5448.76006668 -5387.28687547
entropy T*S EENTRO = 0.01851186
eigenvalues EBANDS = -592.71067912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45971103 eV
energy without entropy = -90.47822289 energy(sigma->0) = -90.46588165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8856945E-01 (-0.1382437E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0474282 magnetization
Broyden mixing:
rms(total) = 0.43440E-01 rms(broyden)= 0.43417E-01
rms(prec ) = 0.87011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
2.3657 1.1088 1.1088 1.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2854.25533901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98519221
PAW double counting = 5758.18052419 -5696.76328659
entropy T*S EENTRO = 0.01827341
eigenvalues EBANDS = -577.39569316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37114158 eV
energy without entropy = -90.38941498 energy(sigma->0) = -90.37723271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6218313E-02 (-0.4764615E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0363599 magnetization
Broyden mixing:
rms(total) = 0.32421E-01 rms(broyden)= 0.32408E-01
rms(prec ) = 0.55232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.2667 2.2667 0.9040 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2863.13046590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35439500
PAW double counting = 5793.22138219 -5731.81811980
entropy T*S EENTRO = 0.01773986
eigenvalues EBANDS = -568.86904198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36492326 eV
energy without entropy = -90.38266313 energy(sigma->0) = -90.37083655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3541791E-02 (-0.7146978E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0383365 magnetization
Broyden mixing:
rms(total) = 0.15268E-01 rms(broyden)= 0.15266E-01
rms(prec ) = 0.34063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.6906 1.9498 1.0869 1.0869 1.2233 1.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2864.27593551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31257647
PAW double counting = 5742.41851031 -5680.98342712
entropy T*S EENTRO = 0.01768746
eigenvalues EBANDS = -567.71706405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36846506 eV
energy without entropy = -90.38615252 energy(sigma->0) = -90.37436088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3340892E-02 (-0.7483513E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0428772 magnetization
Broyden mixing:
rms(total) = 0.13124E-01 rms(broyden)= 0.13113E-01
rms(prec ) = 0.23741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
2.6473 2.6473 0.9586 1.1417 1.1417 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2866.71028935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38072485
PAW double counting = 5739.16056790 -5677.71127926
entropy T*S EENTRO = 0.01772734
eigenvalues EBANDS = -565.36844481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37180595 eV
energy without entropy = -90.38953328 energy(sigma->0) = -90.37771506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2866351E-02 (-0.1536264E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0420142 magnetization
Broyden mixing:
rms(total) = 0.81973E-02 rms(broyden)= 0.81961E-02
rms(prec ) = 0.15324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
3.4048 2.5048 2.1459 0.9333 1.0895 1.0895 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2867.57617474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36115237
PAW double counting = 5717.27273755 -5655.81927314
entropy T*S EENTRO = 0.01756276
eigenvalues EBANDS = -564.48986447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37467230 eV
energy without entropy = -90.39223506 energy(sigma->0) = -90.38052655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2992995E-02 (-0.1339449E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0405442 magnetization
Broyden mixing:
rms(total) = 0.56261E-02 rms(broyden)= 0.56232E-02
rms(prec ) = 0.91756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
4.3978 2.4227 2.4227 1.1375 1.1375 1.0624 0.8937 0.9987 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.10195917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40193216
PAW double counting = 5730.56172280 -5669.10933243
entropy T*S EENTRO = 0.01744331
eigenvalues EBANDS = -563.00665932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37766529 eV
energy without entropy = -90.39510860 energy(sigma->0) = -90.38347973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2360087E-02 (-0.4041832E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0395485 magnetization
Broyden mixing:
rms(total) = 0.42399E-02 rms(broyden)= 0.42386E-02
rms(prec ) = 0.63499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
5.2306 2.6762 2.2910 1.4987 1.0583 1.0583 1.0818 1.0818 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.63141560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41473898
PAW double counting = 5735.19371868 -5673.74442331
entropy T*S EENTRO = 0.01745405
eigenvalues EBANDS = -562.48928555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38002538 eV
energy without entropy = -90.39747943 energy(sigma->0) = -90.38584340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1390194E-02 (-0.5791831E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0412664 magnetization
Broyden mixing:
rms(total) = 0.30163E-02 rms(broyden)= 0.30129E-02
rms(prec ) = 0.43276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8928
5.9289 3.0109 2.6675 1.8276 1.0314 1.0314 1.1477 1.1477 1.2137 0.9264
0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.55101553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39946741
PAW double counting = 5729.37296932 -5667.91949888
entropy T*S EENTRO = 0.01746937
eigenvalues EBANDS = -562.55999464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38141557 eV
energy without entropy = -90.39888494 energy(sigma->0) = -90.38723870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.8808587E-03 (-0.1515382E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0413569 magnetization
Broyden mixing:
rms(total) = 0.19395E-02 rms(broyden)= 0.19390E-02
rms(prec ) = 0.24837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
6.5110 3.1398 2.5158 2.1149 1.0300 1.0300 1.1252 1.1252 1.1741 0.8975
0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.62691546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39969250
PAW double counting = 5731.70424864 -5670.25097341
entropy T*S EENTRO = 0.01742801
eigenvalues EBANDS = -562.48496408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38229643 eV
energy without entropy = -90.39972445 energy(sigma->0) = -90.38810577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1614188E-03 (-0.4794547E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0411343 magnetization
Broyden mixing:
rms(total) = 0.99394E-03 rms(broyden)= 0.99330E-03
rms(prec ) = 0.13454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
6.7016 3.3320 2.4000 2.4000 1.5225 1.0383 1.0383 1.1540 1.1540 1.0759
1.0759 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.59484418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39771629
PAW double counting = 5731.56662879 -5670.11334637
entropy T*S EENTRO = 0.01742515
eigenvalues EBANDS = -562.51522491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38245785 eV
energy without entropy = -90.39988301 energy(sigma->0) = -90.38826624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1790580E-03 (-0.2912325E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0408417 magnetization
Broyden mixing:
rms(total) = 0.31258E-03 rms(broyden)= 0.31167E-03
rms(prec ) = 0.50965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9440
7.3467 4.0620 2.6420 2.3218 1.7142 1.0266 1.0266 1.1203 1.1203 1.0659
1.0659 0.9602 0.8720 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.59859719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39836890
PAW double counting = 5732.74080526 -5671.28782321
entropy T*S EENTRO = 0.01741505
eigenvalues EBANDS = -562.51199309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38263691 eV
energy without entropy = -90.40005197 energy(sigma->0) = -90.38844193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4737083E-04 (-0.3992433E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0407933 magnetization
Broyden mixing:
rms(total) = 0.40278E-03 rms(broyden)= 0.40272E-03
rms(prec ) = 0.52570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.5087 4.1441 2.6292 2.1043 2.1043 1.1040 1.1040 1.1248 1.1248 1.1746
1.1746 0.9871 0.9098 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.59551701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39834449
PAW double counting = 5732.96972046 -5671.51682825
entropy T*S EENTRO = 0.01741517
eigenvalues EBANDS = -562.51500652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38268428 eV
energy without entropy = -90.40009945 energy(sigma->0) = -90.38848934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3628256E-04 (-0.5027491E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0407451 magnetization
Broyden mixing:
rms(total) = 0.41793E-03 rms(broyden)= 0.41784E-03
rms(prec ) = 0.52918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
7.7539 4.4955 2.5853 2.5853 2.2917 1.7490 1.0473 1.0473 1.1390 1.1390
1.0908 1.0908 0.9763 0.9763 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.59766983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39873407
PAW double counting = 5732.61492819 -5671.16226141
entropy T*S EENTRO = 0.01742064
eigenvalues EBANDS = -562.51305959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38272056 eV
energy without entropy = -90.40014120 energy(sigma->0) = -90.38852744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1782773E-04 (-0.4141844E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0408265 magnetization
Broyden mixing:
rms(total) = 0.27924E-03 rms(broyden)= 0.27914E-03
rms(prec ) = 0.34935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.7813 4.6877 2.7923 2.7923 2.1914 1.8199 1.0885 1.0885 1.0680 1.0680
1.1105 1.1105 1.0068 1.0068 0.8523 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.57893233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39772540
PAW double counting = 5731.90338438 -5670.45051617
entropy T*S EENTRO = 0.01742110
eigenvalues EBANDS = -562.53100814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38273839 eV
energy without entropy = -90.40015949 energy(sigma->0) = -90.38854542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2072558E-05 (-0.2594606E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0408265 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.22403618
-Hartree energ DENC = -2869.57550468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39751567
PAW double counting = 5731.80930994 -5670.35636588
entropy T*S EENTRO = 0.01741912
eigenvalues EBANDS = -562.53430201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38274046 eV
energy without entropy = -90.40015959 energy(sigma->0) = -90.38854684
--------------------------------------------------------------------------------------------------------
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 -79.6403 2 -79.6554 3 -79.6741 4 -79.6799 5 -93.1151
6 -93.0725 7 -92.9939 8 -92.7398 9 -39.6669 10 -39.6381
11 -39.6038 12 -39.6039 13 -39.5709 14 -39.6746 15 -39.6529
16 -39.6636 17 -39.7609 18 -43.9210
E-fermi : -5.7531 XC(G=0): -2.6504 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2246 2.00000
2 -23.9970 2.00000
3 -23.6502 2.00000
4 -23.3228 2.00000
5 -14.0471 2.00000
6 -13.4143 2.00000
7 -12.5744 2.00000
8 -11.5475 2.00000
9 -10.5162 2.00000
10 -9.8344 2.00000
11 -9.4324 2.00000
12 -9.3443 2.00000
13 -8.9511 2.00000
14 -8.5962 2.00000
15 -8.4897 2.00000
16 -8.1930 2.00000
17 -7.8481 2.00000
18 -7.6092 2.00000
19 -7.1090 2.00000
20 -6.8972 2.00000
21 -6.7980 2.00000
22 -6.4564 2.00001
23 -6.3506 2.00020
24 -6.1389 2.01998
25 -5.9131 1.98000
26 -0.0231 0.00000
27 0.0743 0.00000
28 0.5721 0.00000
29 0.6312 0.00000
30 0.7052 0.00000
31 1.1743 0.00000
32 1.3736 0.00000
33 1.5374 0.00000
34 1.5862 0.00000
35 1.7750 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2251 2.00000
2 -23.9975 2.00000
3 -23.6506 2.00000
4 -23.3234 2.00000
5 -14.0473 2.00000
6 -13.4146 2.00000
7 -12.5749 2.00000
8 -11.5480 2.00000
9 -10.5157 2.00000
10 -9.8347 2.00000
11 -9.4342 2.00000
12 -9.3452 2.00000
13 -8.9510 2.00000
14 -8.5967 2.00000
15 -8.4893 2.00000
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17 -7.8491 2.00000
18 -7.6097 2.00000
19 -7.1116 2.00000
20 -6.8984 2.00000
21 -6.7992 2.00000
22 -6.4577 2.00001
23 -6.3524 2.00019
24 -6.1339 2.02154
25 -5.9179 1.99171
26 0.0515 0.00000
27 0.1332 0.00000
28 0.5308 0.00000
29 0.6874 0.00000
30 0.7518 0.00000
31 0.9392 0.00000
32 1.3112 0.00000
33 1.4518 0.00000
34 1.6545 0.00000
35 1.7489 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2251 2.00000
2 -23.9975 2.00000
3 -23.6506 2.00000
4 -23.3234 2.00000
5 -14.0467 2.00000
6 -13.4143 2.00000
7 -12.5768 2.00000
8 -11.5483 2.00000
9 -10.5129 2.00000
10 -9.8341 2.00000
11 -9.4321 2.00000
12 -9.3491 2.00000
13 -8.9507 2.00000
14 -8.5961 2.00000
15 -8.4935 2.00000
16 -8.1947 2.00000
17 -7.8505 2.00000
18 -7.6086 2.00000
19 -7.1095 2.00000
20 -6.8963 2.00000
21 -6.7951 2.00000
22 -6.4624 2.00001
23 -6.3494 2.00021
24 -6.1392 2.01990
25 -5.9077 1.96565
26 -0.0292 0.00000
27 0.1089 0.00000
28 0.5075 0.00000
29 0.6417 0.00000
30 0.9703 0.00000
31 1.0039 0.00000
32 1.0965 0.00000
33 1.5332 0.00000
34 1.5982 0.00000
35 1.6732 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2252 2.00000
2 -23.9975 2.00000
3 -23.6505 2.00000
4 -23.3233 2.00000
5 -14.0474 2.00000
6 -13.4144 2.00000
7 -12.5749 2.00000
8 -11.5482 2.00000
9 -10.5161 2.00000
10 -9.8352 2.00000
11 -9.4339 2.00000
12 -9.3442 2.00000
13 -8.9512 2.00000
14 -8.5962 2.00000
15 -8.4900 2.00000
16 -8.1934 2.00000
17 -7.8492 2.00000
18 -7.6102 2.00000
19 -7.1115 2.00000
20 -6.8950 2.00000
21 -6.7990 2.00000
22 -6.4578 2.00001
23 -6.3517 2.00019
24 -6.1395 2.01980
25 -5.9144 1.98335
26 0.0593 0.00000
27 0.1265 0.00000
28 0.5035 0.00000
29 0.6794 0.00000
30 0.7136 0.00000
31 1.0522 0.00000
32 1.2416 0.00000
33 1.4794 0.00000
34 1.6375 0.00000
35 1.6808 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2250 2.00000
2 -23.9975 2.00000
3 -23.6507 2.00000
4 -23.3233 2.00000
5 -14.0467 2.00000
6 -13.4143 2.00000
7 -12.5769 2.00000
8 -11.5481 2.00000
9 -10.5121 2.00000
10 -9.8339 2.00000
11 -9.4335 2.00000
12 -9.3495 2.00000
13 -8.9501 2.00000
14 -8.5961 2.00000
15 -8.4927 2.00000
16 -8.1941 2.00000
17 -7.8509 2.00000
18 -7.6082 2.00000
19 -7.1109 2.00000
20 -6.8971 2.00000
21 -6.7954 2.00000
22 -6.4629 2.00001
23 -6.3505 2.00020
24 -6.1332 2.02176
25 -5.9119 1.97701
26 0.0149 0.00000
27 0.1620 0.00000
28 0.5789 0.00000
29 0.6714 0.00000
30 0.8305 0.00000
31 1.0584 0.00000
32 1.1816 0.00000
33 1.3315 0.00000
34 1.5166 0.00000
35 1.6251 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2250 2.00000
2 -23.9975 2.00000
3 -23.6505 2.00000
4 -23.3235 2.00000
5 -14.0467 2.00000
6 -13.4141 2.00000
7 -12.5770 2.00000
8 -11.5485 2.00000
9 -10.5124 2.00000
10 -9.8346 2.00000
11 -9.4331 2.00000
12 -9.3486 2.00000
13 -8.9501 2.00000
14 -8.5955 2.00000
15 -8.4935 2.00000
16 -8.1945 2.00000
17 -7.8509 2.00000
18 -7.6087 2.00000
19 -7.1108 2.00000
20 -6.8938 2.00000
21 -6.7951 2.00000
22 -6.4632 2.00001
23 -6.3500 2.00020
24 -6.1391 2.01994
25 -5.9079 1.96612
26 0.0339 0.00000
27 0.1517 0.00000
28 0.4960 0.00000
29 0.6915 0.00000
30 0.8244 0.00000
31 1.0357 0.00000
32 1.1833 0.00000
33 1.3982 0.00000
34 1.5237 0.00000
35 1.6856 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -23.9974 2.00000
3 -23.6505 2.00000
4 -23.3234 2.00000
5 -14.0473 2.00000
6 -13.4145 2.00000
7 -12.5751 2.00000
8 -11.5481 2.00000
9 -10.5152 2.00000
10 -9.8350 2.00000
11 -9.4350 2.00000
12 -9.3446 2.00000
13 -8.9506 2.00000
14 -8.5961 2.00000
15 -8.4891 2.00000
16 -8.1929 2.00000
17 -7.8497 2.00000
18 -7.6100 2.00000
19 -7.1133 2.00000
20 -6.8958 2.00000
21 -6.7991 2.00000
22 -6.4585 2.00001
23 -6.3528 2.00019
24 -6.1337 2.02162
25 -5.9181 1.99238
26 0.0766 0.00000
27 0.2027 0.00000
28 0.5895 0.00000
29 0.6526 0.00000
30 0.8320 0.00000
31 0.9691 0.00000
32 1.2287 0.00000
33 1.3302 0.00000
34 1.4735 0.00000
35 1.6582 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -23.9970 2.00000
3 -23.6501 2.00000
4 -23.3230 2.00000
5 -14.0465 2.00000
6 -13.4140 2.00000
7 -12.5767 2.00000
8 -11.5479 2.00000
9 -10.5114 2.00000
10 -9.8341 2.00000
11 -9.4341 2.00000
12 -9.3487 2.00000
13 -8.9492 2.00000
14 -8.5949 2.00000
15 -8.4922 2.00000
16 -8.1937 2.00000
17 -7.8511 2.00000
18 -7.6079 2.00000
19 -7.1121 2.00000
20 -6.8942 2.00000
21 -6.7945 2.00000
22 -6.4635 2.00001
23 -6.3504 2.00020
24 -6.1326 2.02196
25 -5.9114 1.97564
26 0.0664 0.00000
27 0.1980 0.00000
28 0.5772 0.00000
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30 0.9318 0.00000
31 1.1226 0.00000
32 1.1744 0.00000
33 1.3307 0.00000
34 1.4885 0.00000
35 1.6230 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.553 0.059 0.025 -0.008 -0.075 -0.032 0.010
-0.047 0.059 -10.244 0.014 -0.038 12.653 -0.019 0.051
-0.020 0.025 0.014 -10.244 0.062 -0.019 12.653 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.769
0.059 -0.075 12.653 -0.019 0.051 -15.547 0.025 -0.069
0.025 -0.032 -0.019 12.653 -0.083 0.025 -15.548 0.112
-0.008 0.010 0.051 -0.083 12.769 -0.069 0.112 -15.703
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.162 0.068 -0.021 0.066 0.028 -0.009
0.571 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.162 0.152 2.275 -0.028 0.075 0.285 -0.019 0.053
0.068 0.065 -0.028 2.290 -0.123 -0.019 0.288 -0.085
-0.021 -0.020 0.075 -0.123 2.448 0.053 -0.086 0.404
0.066 0.030 0.285 -0.019 0.053 0.040 -0.006 0.015
0.028 0.013 -0.019 0.288 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.085 0.404 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -30.82550 1049.76320 -119.71575 -47.69234 -65.37890 -587.81597
Hartree 729.74067 1446.40313 693.45313 -57.71920 -42.17612 -433.02773
E(xc) -204.29300 -203.38215 -204.43302 0.12152 -0.01055 -0.25566
Local -1283.49491 -3042.07120 -1169.34174 115.11750 107.22497 1012.28562
n-local 17.17832 16.69851 15.98734 0.32525 -0.54253 -0.25112
augment 7.47032 6.05715 8.20523 -0.69335 0.04537 0.24676
Kinetic 753.70319 715.81755 765.58641 -9.49309 0.52814 8.32932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9878651 -3.1807561 -2.7253540 -0.0337024 -0.3096134 -0.4887850
in kB -4.7870897 -5.0961354 -4.3665004 -0.0539972 -0.4960556 -0.7831202
external PRESSURE = -4.7499085 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
-----------------------------------------------------------------------------------------------
-.386E+02 0.187E+03 0.591E+02 0.412E+02 -.206E+03 -.672E+02 -.256E+01 0.191E+02 0.822E+01 -.438E-04 -.704E-04 0.324E-03
-.437E+02 -.416E+02 0.134E+03 0.340E+02 0.372E+02 -.146E+03 0.971E+01 0.440E+01 0.122E+02 0.665E-03 0.380E-03 0.329E-03
0.176E+02 0.543E+02 -.143E+03 -.483E+01 -.563E+02 0.153E+03 -.128E+02 0.200E+01 -.101E+02 -.442E-03 -.306E-03 0.210E-04
0.104E+03 -.143E+03 0.453E+02 -.128E+03 0.136E+03 -.735E+02 0.240E+02 0.689E+01 0.282E+02 -.428E-03 0.366E-03 0.933E-04
0.113E+03 0.136E+03 -.653E+01 -.115E+03 -.138E+03 0.617E+01 0.267E+01 0.224E+01 0.349E+00 -.682E-03 -.626E-03 0.135E-03
-.164E+03 0.607E+02 0.256E+02 0.168E+03 -.616E+02 -.255E+02 -.362E+01 0.866E+00 -.177E+00 0.939E-03 -.590E-03 0.257E-03
0.839E+02 -.387E+02 -.148E+03 -.857E+02 0.405E+02 0.151E+03 0.180E+01 -.190E+01 -.255E+01 -.350E-03 0.800E-03 -.172E-04
-.331E+02 -.144E+03 0.475E+02 0.330E+02 0.148E+03 -.477E+02 0.163E+00 -.365E+01 0.193E+00 -.928E-05 0.117E-02 0.594E-04
0.101E+02 0.426E+02 -.262E+02 -.101E+02 -.452E+02 0.280E+02 0.720E-01 0.261E+01 -.179E+01 -.632E-04 -.527E-04 -.293E-05
0.445E+02 0.145E+02 0.275E+02 -.470E+02 -.144E+02 -.295E+02 0.246E+01 -.104E+00 0.198E+01 -.255E-04 -.559E-04 0.717E-04
-.328E+02 0.260E+02 0.350E+02 0.343E+02 -.275E+02 -.374E+02 -.147E+01 0.156E+01 0.239E+01 0.622E-04 -.582E-04 0.402E-05
-.433E+02 0.134E+01 -.299E+02 0.452E+02 -.844E+00 0.323E+02 -.190E+01 -.477E+00 -.244E+01 0.687E-04 -.268E-04 0.199E-04
0.487E+02 0.770E+00 -.202E+02 -.519E+02 -.123E+01 0.207E+02 0.315E+01 0.406E+00 -.456E+00 -.174E-04 0.236E-04 0.148E-04
-.114E+02 -.160E+02 -.466E+02 0.129E+02 0.169E+02 0.492E+02 -.151E+01 -.858E+00 -.262E+01 -.259E-04 0.520E-04 0.320E-04
0.274E+02 -.266E+02 0.233E+02 -.303E+02 0.276E+02 -.239E+02 0.298E+01 -.958E+00 0.519E+00 0.538E-04 0.693E-04 0.256E-04
-.256E+02 -.243E+02 0.305E+02 0.276E+02 0.254E+02 -.328E+02 -.188E+01 -.112E+01 0.222E+01 -.249E-04 0.630E-04 0.221E-04
-.242E+02 -.286E+02 -.246E+02 0.252E+02 0.297E+02 0.272E+02 -.961E+00 -.103E+01 -.268E+01 -.250E-04 0.580E-04 -.300E-04
-.474E+02 -.846E+02 -.152E+02 0.523E+02 0.903E+02 0.160E+02 -.512E+01 -.614E+01 -.853E+00 -.252E-03 -.198E-03 -.266E-04
-----------------------------------------------------------------------------------------------
-.152E+02 -.238E+02 -.325E+02 0.000E+00 0.114E-12 -.426E-13 0.152E+02 0.238E+02 0.325E+02 -.600E-03 0.100E-02 0.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67767 2.38571 4.79453 -0.002787 0.043249 0.028949
5.39022 4.76599 3.74237 -0.001971 0.017221 -0.012029
3.29540 3.73680 6.67282 0.016603 -0.043316 0.010441
2.76594 6.31492 5.99417 0.311339 0.534215 -0.009551
3.29519 2.42768 5.68209 0.008942 0.003822 -0.008739
5.93494 3.33308 4.31975 0.006506 -0.024778 -0.014026
2.63596 5.16034 7.16244 -0.064167 -0.116976 0.126682
5.33652 6.41189 3.76187 0.003167 -0.027473 -0.009274
3.26104 1.19768 6.51917 0.008705 0.012992 0.000925
2.13109 2.48026 4.75374 -0.005685 0.017315 0.009314
6.62064 2.61174 3.21851 0.018535 -0.011818 -0.004392
6.84254 3.56803 5.48232 -0.029229 0.023683 -0.030122
1.18251 4.96049 7.37760 -0.057536 -0.053149 0.046513
3.35661 5.57775 8.39822 -0.008648 0.000958 -0.009201
3.94580 6.87474 3.50872 0.006920 -0.013683 -0.046973
6.23870 6.94617 2.70439 0.053418 0.011807 -0.016451
5.78994 6.92191 5.09483 -0.003118 0.019377 0.006721
3.40014 7.04999 6.12305 -0.260993 -0.393448 -0.068786
-----------------------------------------------------------------------------------
total drift: 0.007932 0.010311 0.005709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3827404639 eV
energy without entropy= -90.4001595872 energy(sigma->0) = -90.38854684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.232 2.979 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.245 2.945 0.010 4.200
5 0.671 0.956 0.306 1.934
6 0.671 0.957 0.308 1.936
7 0.674 0.965 0.304 1.943
8 0.687 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.103
User time (sec): 160.276
System time (sec): 0.828
Elapsed time (sec): 161.229
Maximum memory used (kb): 889496.
Average memory used (kb): N/A
Minor page faults: 176747
Major page faults: 0
Voluntary context switches: 2660