./iterations/neb0_image03_iter52_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:53:55
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 0.230 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.386- 6 1.64 8 1.65
3 0.332 0.374 0.663- 7 1.63 5 1.64
4 0.315 0.620 0.584- 18 0.97 7 1.64
5 0.330 0.239 0.569- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.273 0.519 0.707- 14 1.48 13 1.49 3 1.63 4 1.64
8 0.527 0.641 0.390- 15 1.48 16 1.49 17 1.49 2 1.65
9 0.328 0.121 0.659- 5 1.49
10 0.213 0.240 0.476- 5 1.49
11 0.660 0.264 0.321- 6 1.49
12 0.686 0.350 0.550- 6 1.50
13 0.125 0.515 0.720- 7 1.49
14 0.339 0.560 0.834- 7 1.48
15 0.389 0.694 0.376- 8 1.48
16 0.603 0.692 0.273- 8 1.49
17 0.588 0.690 0.517- 8 1.49
18 0.312 0.717 0.591- 4 0.97
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)
0.468178040 0.230039320 0.479685530
0.531374470 0.475880580 0.385964640
0.332015260 0.373591690 0.663105800
0.314738200 0.620220510 0.584412060
0.330068420 0.239128060 0.568749220
0.590886680 0.331227520 0.434701900
0.272824790 0.519437140 0.707333180
0.527078800 0.641185490 0.390332380
0.328470020 0.120908510 0.658955720
0.212890700 0.240274110 0.476288430
0.659613470 0.263817070 0.320602760
0.685620150 0.349624190 0.550019100
0.124674780 0.515088880 0.719885910
0.338997870 0.560237860 0.833606480
0.389321570 0.693743530 0.376376750
0.603114800 0.691592570 0.272800260
0.588407940 0.689900820 0.517180830
0.311810140 0.716620130 0.591057040
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)
0.46817804 0.23003932 0.47968553
0.53137447 0.47588058 0.38596464
0.33201526 0.37359169 0.66310580
0.31473820 0.62022051 0.58441206
0.33006842 0.23912806 0.56874922
0.59088668 0.33122752 0.43470190
0.27282479 0.51943714 0.70733318
0.52707880 0.64118549 0.39033238
0.32847002 0.12090851 0.65895572
0.21289070 0.24027411 0.47628843
0.65961347 0.26381707 0.32060276
0.68562015 0.34962419 0.55001910
0.12467478 0.51508888 0.71988591
0.33899787 0.56023786 0.83360648
0.38932157 0.69374353 0.37637675
0.60311480 0.69159257 0.27280026
0.58840794 0.68990082 0.51718083
0.31181014 0.71662013 0.59105704
position of ions in cartesian coordinates (Angst):
4.68178040 2.30039320 4.79685530
5.31374470 4.75880580 3.85964640
3.32015260 3.73591690 6.63105800
3.14738200 6.20220510 5.84412060
3.30068420 2.39128060 5.68749220
5.90886680 3.31227520 4.34701900
2.72824790 5.19437140 7.07333180
5.27078800 6.41185490 3.90332380
3.28470020 1.20908510 6.58955720
2.12890700 2.40274110 4.76288430
6.59613470 2.63817070 3.20602760
6.85620150 3.49624190 5.50019100
1.24674780 5.15088880 7.19885910
3.38997870 5.60237860 8.33606480
3.89321570 6.93743530 3.76376750
6.03114800 6.91592570 2.72800260
5.88407940 6.89900820 5.17180830
3.11810140 7.16620130 5.91057040
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3679085E+03 (-0.1432085E+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 = 986.22419401
-Hartree energ DENC = -2779.79897992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05021757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00739176
eigenvalues EBANDS = -271.28436787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.90849002 eV
energy without entropy = 367.91588178 energy(sigma->0) = 367.91095394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639752E+03 (-0.3507326E+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 = 986.22419401
-Hartree energ DENC = -2779.79897992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05021757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144976
eigenvalues EBANDS = -635.26842698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.93327243 eV
energy without entropy = 3.93182267 energy(sigma->0) = 3.93278918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9927237E+02 (-0.9894041E+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 = 986.22419401
-Hartree energ DENC = -2779.79897992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05021757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952204
eigenvalues EBANDS = -734.55887361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33910191 eV
energy without entropy = -95.35862396 energy(sigma->0) = -95.34560926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4714851E+01 (-0.4704659E+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 = 986.22419401
-Hartree energ DENC = -2779.79897992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05021757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02648272
eigenvalues EBANDS = -739.28068550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05395314 eV
energy without entropy = -100.08043585 energy(sigma->0) = -100.06278071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9238523E-01 (-0.9234441E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6732318 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2779.79897992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05021757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02591806
eigenvalues EBANDS = -739.37250607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14633837 eV
energy without entropy = -100.17225642 energy(sigma->0) = -100.15497772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8594382E+01 (-0.3066489E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1157897 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
1.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2882.94280025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73916654
PAW double counting = 3103.05830287 -3041.47447791
entropy T*S EENTRO = 0.02690969
eigenvalues EBANDS = -632.81840262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55195648 eV
energy without entropy = -91.57886617 energy(sigma->0) = -91.56092638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8423728E+00 (-0.1869563E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0254894 magnetization
Broyden mixing:
rms(total) = 0.48340E+00 rms(broyden)= 0.48333E+00
rms(prec ) = 0.59325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.1470 1.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2910.08618954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85422289
PAW double counting = 4731.67500189 -4670.21605110
entropy T*S EENTRO = 0.02698779
eigenvalues EBANDS = -606.82290088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70958373 eV
energy without entropy = -90.73657152 energy(sigma->0) = -90.71857966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4047758E+00 (-0.5726952E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0494281 magnetization
Broyden mixing:
rms(total) = 0.16545E+00 rms(broyden)= 0.16544E+00
rms(prec ) = 0.23127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.1929 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2925.40727926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08943390
PAW double counting = 5447.20311381 -5385.74423538
entropy T*S EENTRO = 0.02613354
eigenvalues EBANDS = -592.33131975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30480793 eV
energy without entropy = -90.33094147 energy(sigma->0) = -90.31351911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9551805E-01 (-0.1435797E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0524429 magnetization
Broyden mixing:
rms(total) = 0.43560E-01 rms(broyden)= 0.43533E-01
rms(prec ) = 0.90694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.3706 1.1107 1.1107 1.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2941.86969064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11859075
PAW double counting = 5744.19632220 -5682.79332217
entropy T*S EENTRO = 0.02627465
eigenvalues EBANDS = -576.74680988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20928988 eV
energy without entropy = -90.23556454 energy(sigma->0) = -90.21804810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8287426E-02 (-0.4748244E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0412535 magnetization
Broyden mixing:
rms(total) = 0.32712E-01 rms(broyden)= 0.32697E-01
rms(prec ) = 0.57250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
2.3858 2.3858 0.9298 1.1382 1.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2951.25213950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50133672
PAW double counting = 5778.53076130 -5717.14081564
entropy T*S EENTRO = 0.02660248
eigenvalues EBANDS = -567.72609302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20100246 eV
energy without entropy = -90.22760493 energy(sigma->0) = -90.20986995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3908735E-02 (-0.8180098E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0453670 magnetization
Broyden mixing:
rms(total) = 0.12050E-01 rms(broyden)= 0.12046E-01
rms(prec ) = 0.31120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.6803 2.2197 0.9611 1.2515 1.1862 1.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2952.79910508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45050659
PAW double counting = 5717.63996877 -5656.20906764
entropy T*S EENTRO = 0.02728635
eigenvalues EBANDS = -566.17384539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20491119 eV
energy without entropy = -90.23219754 energy(sigma->0) = -90.21400664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3136558E-02 (-0.4889664E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0480496 magnetization
Broyden mixing:
rms(total) = 0.13010E-01 rms(broyden)= 0.13004E-01
rms(prec ) = 0.23405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
2.7306 2.6033 0.9698 1.1640 1.1640 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2955.24011228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51888414
PAW double counting = 5718.26143720 -5656.82031986
entropy T*S EENTRO = 0.02755002
eigenvalues EBANDS = -563.81483218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20804775 eV
energy without entropy = -90.23559777 energy(sigma->0) = -90.21723109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3036167E-02 (-0.1592170E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0459919 magnetization
Broyden mixing:
rms(total) = 0.69053E-02 rms(broyden)= 0.69024E-02
rms(prec ) = 0.14576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
3.8157 2.3759 2.3082 0.9363 1.0923 1.0923 1.0161 1.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2956.22997624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51960794
PAW double counting = 5709.66939852 -5648.22727291
entropy T*S EENTRO = 0.02716846
eigenvalues EBANDS = -562.82935489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21108392 eV
energy without entropy = -90.23825238 energy(sigma->0) = -90.22014007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3483057E-02 (-0.1138481E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0450829 magnetization
Broyden mixing:
rms(total) = 0.52650E-02 rms(broyden)= 0.52632E-02
rms(prec ) = 0.87552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7128
4.4553 2.4353 2.4353 1.1543 1.1543 1.0606 0.8783 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2957.75385177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55639668
PAW double counting = 5719.00373126 -5657.56069619
entropy T*S EENTRO = 0.02706423
eigenvalues EBANDS = -561.34655639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21456697 eV
energy without entropy = -90.24163121 energy(sigma->0) = -90.22358838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2434908E-02 (-0.3103803E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0448775 magnetization
Broyden mixing:
rms(total) = 0.33316E-02 rms(broyden)= 0.33309E-02
rms(prec ) = 0.54867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
5.5230 2.7185 2.0971 1.8276 1.0163 1.0163 1.1373 1.1373 0.9872 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2958.02366824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55494607
PAW double counting = 5717.63241097 -5656.19121436
entropy T*S EENTRO = 0.02715733
eigenvalues EBANDS = -561.07597887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21700188 eV
energy without entropy = -90.24415921 energy(sigma->0) = -90.22605433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1677320E-02 (-0.5155142E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0464614 magnetization
Broyden mixing:
rms(total) = 0.32594E-02 rms(broyden)= 0.32567E-02
rms(prec ) = 0.45453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8758
6.0931 2.8998 2.5349 1.7759 1.0187 1.0187 1.1375 1.1375 1.0969 1.0050
0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2957.90395492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53782309
PAW double counting = 5713.24965341 -5651.80545418
entropy T*S EENTRO = 0.02729647
eigenvalues EBANDS = -561.18338828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21867920 eV
energy without entropy = -90.24597567 energy(sigma->0) = -90.22777802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6523163E-03 (-0.1447155E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0457406 magnetization
Broyden mixing:
rms(total) = 0.14925E-02 rms(broyden)= 0.14916E-02
rms(prec ) = 0.20219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
6.4210 3.0506 2.3264 2.0335 1.0524 1.0524 1.4418 1.2758 1.1641 1.1641
0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2958.08348037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54576166
PAW double counting = 5717.84402818 -5656.40202603
entropy T*S EENTRO = 0.02719738
eigenvalues EBANDS = -561.01015755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21933152 eV
energy without entropy = -90.24652889 energy(sigma->0) = -90.22839731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4086613E-03 (-0.9132467E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0457016 magnetization
Broyden mixing:
rms(total) = 0.92208E-03 rms(broyden)= 0.92126E-03
rms(prec ) = 0.12227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.1108 3.8674 2.5920 2.2265 1.5533 1.0362 1.0362 1.0625 1.0625 1.0671
1.0671 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2958.01130188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54136399
PAW double counting = 5717.76757875 -5656.32485280
entropy T*S EENTRO = 0.02712065
eigenvalues EBANDS = -561.07899411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21974018 eV
energy without entropy = -90.24686083 energy(sigma->0) = -90.22878040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8773392E-04 (-0.5435363E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0457076 magnetization
Broyden mixing:
rms(total) = 0.69466E-03 rms(broyden)= 0.69460E-03
rms(prec ) = 0.90951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9685
7.3325 4.0669 2.5030 2.4352 1.6644 1.2552 1.2552 1.0613 1.0613 1.0969
1.0969 0.9312 0.8996 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2958.00457880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54097816
PAW double counting = 5717.94856203 -5656.50585589
entropy T*S EENTRO = 0.02714284
eigenvalues EBANDS = -561.08542146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21982791 eV
energy without entropy = -90.24697075 energy(sigma->0) = -90.22887553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.7308864E-04 (-0.2186491E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0458277 magnetization
Broyden mixing:
rms(total) = 0.52740E-03 rms(broyden)= 0.52685E-03
rms(prec ) = 0.68682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
7.5962 4.3383 2.6740 2.5850 1.8936 1.0980 1.0980 1.1743 1.1743 1.1592
0.9896 0.8901 0.8901 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2957.97980050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53984141
PAW double counting = 5717.39331197 -5655.95028608
entropy T*S EENTRO = 0.02719965
eigenvalues EBANDS = -561.10951266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21990100 eV
energy without entropy = -90.24710065 energy(sigma->0) = -90.22896755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2809844E-04 (-0.4536833E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0457684 magnetization
Broyden mixing:
rms(total) = 0.26687E-03 rms(broyden)= 0.26676E-03
rms(prec ) = 0.34403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
7.7735 4.5391 2.7631 2.6459 1.9354 1.6325 1.0534 1.0534 1.0284 1.0284
1.1473 1.1473 0.9521 0.9521 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2957.99147506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54076861
PAW double counting = 5717.72062098 -5656.27786747
entropy T*S EENTRO = 0.02717455
eigenvalues EBANDS = -561.09849593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21992910 eV
energy without entropy = -90.24710365 energy(sigma->0) = -90.22898728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1154159E-04 (-0.3192924E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0457411 magnetization
Broyden mixing:
rms(total) = 0.11506E-03 rms(broyden)= 0.11480E-03
rms(prec ) = 0.15065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9561
7.8413 4.7844 2.9346 2.5030 2.0415 1.9223 1.0547 1.0547 1.0135 1.0135
1.1541 1.1541 1.0355 1.0355 0.9022 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2957.99265709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54076425
PAW double counting = 5717.55961046 -5656.11687696
entropy T*S EENTRO = 0.02716233
eigenvalues EBANDS = -561.09728884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21994064 eV
energy without entropy = -90.24710297 energy(sigma->0) = -90.22899475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5035652E-05 (-0.1019785E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0457411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.22419401
-Hartree energ DENC = -2957.99185434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54067863
PAW double counting = 5717.46833599 -5656.02555447
entropy T*S EENTRO = 0.02715943
eigenvalues EBANDS = -561.09805612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21994568 eV
energy without entropy = -90.24710511 energy(sigma->0) = -90.22899882
--------------------------------------------------------------------------------------------------------
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 -79.6323 2 -79.5455 3 -79.7288 4 -79.7029 5 -93.1653
6 -93.0768 7 -93.0057 8 -92.4945 9 -39.7168 10 -39.7303
11 -39.5715 12 -39.5805 13 -39.5726 14 -39.5912 15 -39.3926
16 -39.3252 17 -39.5450 18 -44.1442
E-fermi : -5.7010 XC(G=0): -2.6328 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.9781 2.00000
3 -23.6146 2.00000
4 -23.2852 2.00000
5 -14.0696 2.00000
6 -13.4118 2.00000
7 -12.5689 2.00000
8 -11.4865 2.00000
9 -10.4246 2.00000
10 -10.0365 2.00000
11 -9.4344 2.00000
12 -9.3044 2.00000
13 -8.8473 2.00000
14 -8.6736 2.00000
15 -8.4332 2.00000
16 -8.1786 2.00000
17 -7.8238 2.00000
18 -7.3311 2.00000
19 -7.1774 2.00000
20 -7.0351 2.00000
21 -6.8394 2.00000
22 -6.2808 2.00032
23 -6.1106 2.01365
24 -6.0152 2.04880
25 -5.8452 1.93389
26 -0.0054 0.00000
27 0.1909 0.00000
28 0.4465 0.00000
29 0.6182 0.00000
30 0.8916 0.00000
31 1.2572 0.00000
32 1.3611 0.00000
33 1.4389 0.00000
34 1.5886 0.00000
35 1.7399 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.9786 2.00000
3 -23.6151 2.00000
4 -23.2858 2.00000
5 -14.0698 2.00000
6 -13.4121 2.00000
7 -12.5693 2.00000
8 -11.4871 2.00000
9 -10.4234 2.00000
10 -10.0374 2.00000
11 -9.4359 2.00000
12 -9.3053 2.00000
13 -8.8469 2.00000
14 -8.6732 2.00000
15 -8.4335 2.00000
16 -8.1792 2.00000
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18 -7.3320 2.00000
19 -7.1787 2.00000
20 -7.0377 2.00000
21 -6.8405 2.00000
22 -6.2815 2.00032
23 -6.1076 2.01434
24 -6.0148 2.04901
25 -5.8503 1.95022
26 0.1002 0.00000
27 0.2777 0.00000
28 0.4292 0.00000
29 0.6504 0.00000
30 0.7642 0.00000
31 1.0105 0.00000
32 1.3319 0.00000
33 1.4068 0.00000
34 1.6346 0.00000
35 1.8479 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.9786 2.00000
3 -23.6151 2.00000
4 -23.2858 2.00000
5 -14.0689 2.00000
6 -13.4121 2.00000
7 -12.5718 2.00000
8 -11.4870 2.00000
9 -10.4201 2.00000
10 -10.0368 2.00000
11 -9.4345 2.00000
12 -9.3119 2.00000
13 -8.8463 2.00000
14 -8.6748 2.00000
15 -8.4346 2.00000
16 -8.1800 2.00000
17 -7.8255 2.00000
18 -7.3301 2.00000
19 -7.1739 2.00000
20 -7.0345 2.00000
21 -6.8385 2.00000
22 -6.2820 2.00031
23 -6.1137 2.01296
24 -6.0154 2.04874
25 -5.8413 1.92091
26 -0.0190 0.00000
27 0.2394 0.00000
28 0.3990 0.00000
29 0.6289 0.00000
30 0.9743 0.00000
31 1.0562 0.00000
32 1.1725 0.00000
33 1.5451 0.00000
34 1.6224 0.00000
35 1.6566 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3293 2.00000
2 -23.9785 2.00000
3 -23.6151 2.00000
4 -23.2857 2.00000
5 -14.0699 2.00000
6 -13.4119 2.00000
7 -12.5693 2.00000
8 -11.4871 2.00000
9 -10.4244 2.00000
10 -10.0372 2.00000
11 -9.4353 2.00000
12 -9.3043 2.00000
13 -8.8477 2.00000
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16 -8.1789 2.00000
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19 -7.1784 2.00000
20 -7.0360 2.00000
21 -6.8389 2.00000
22 -6.2818 2.00032
23 -6.1114 2.01346
24 -6.0155 2.04869
25 -5.8468 1.93927
26 0.0791 0.00000
27 0.2515 0.00000
28 0.4395 0.00000
29 0.6150 0.00000
30 0.7622 0.00000
31 1.1845 0.00000
32 1.3142 0.00000
33 1.4398 0.00000
34 1.6042 0.00000
35 1.6832 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.9787 2.00000
3 -23.6150 2.00000
4 -23.2857 2.00000
5 -14.0689 2.00000
6 -13.4121 2.00000
7 -12.5718 2.00000
8 -11.4869 2.00000
9 -10.4186 2.00000
10 -10.0372 2.00000
11 -9.4356 2.00000
12 -9.3124 2.00000
13 -8.8453 2.00000
14 -8.6741 2.00000
15 -8.4344 2.00000
16 -8.1802 2.00000
17 -7.8257 2.00000
18 -7.3298 2.00000
19 -7.1742 2.00000
20 -7.0363 2.00000
21 -6.8392 2.00000
22 -6.2820 2.00031
23 -6.1102 2.01374
24 -6.0141 2.04934
25 -5.8459 1.93644
26 0.0411 0.00000
27 0.3369 0.00000
28 0.4741 0.00000
29 0.5672 0.00000
30 0.8200 0.00000
31 1.1389 0.00000
32 1.2180 0.00000
33 1.3491 0.00000
34 1.4529 0.00000
35 1.6269 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.9785 2.00000
3 -23.6151 2.00000
4 -23.2858 2.00000
5 -14.0689 2.00000
6 -13.4120 2.00000
7 -12.5719 2.00000
8 -11.4870 2.00000
9 -10.4195 2.00000
10 -10.0371 2.00000
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12 -9.3115 2.00000
13 -8.8461 2.00000
14 -8.6750 2.00000
15 -8.4340 2.00000
16 -8.1797 2.00000
17 -7.8267 2.00000
18 -7.3300 2.00000
19 -7.1740 2.00000
20 -7.0346 2.00000
21 -6.8374 2.00000
22 -6.2824 2.00031
23 -6.1142 2.01285
24 -6.0148 2.04899
25 -5.8422 1.92387
26 0.0382 0.00000
27 0.2831 0.00000
28 0.3936 0.00000
29 0.6602 0.00000
30 0.8870 0.00000
31 1.0394 0.00000
32 1.2688 0.00000
33 1.4506 0.00000
34 1.5113 0.00000
35 1.6587 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3291 2.00000
2 -23.9786 2.00000
3 -23.6150 2.00000
4 -23.2858 2.00000
5 -14.0699 2.00000
6 -13.4120 2.00000
7 -12.5693 2.00000
8 -11.4872 2.00000
9 -10.4229 2.00000
10 -10.0376 2.00000
11 -9.4364 2.00000
12 -9.3049 2.00000
13 -8.8467 2.00000
14 -8.6733 2.00000
15 -8.4331 2.00000
16 -8.1790 2.00000
17 -7.8262 2.00000
18 -7.3318 2.00000
19 -7.1786 2.00000
20 -7.0377 2.00000
21 -6.8396 2.00000
22 -6.2816 2.00032
23 -6.1078 2.01430
24 -6.0141 2.04932
25 -5.8514 1.95359
26 0.1362 0.00000
27 0.2982 0.00000
28 0.5264 0.00000
29 0.6330 0.00000
30 0.8551 0.00000
31 0.9860 0.00000
32 1.2012 0.00000
33 1.3428 0.00000
34 1.5486 0.00000
35 1.7980 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.9782 2.00000
3 -23.6146 2.00000
4 -23.2854 2.00000
5 -14.0687 2.00000
6 -13.4118 2.00000
7 -12.5716 2.00000
8 -11.4866 2.00000
9 -10.4179 2.00000
10 -10.0371 2.00000
11 -9.4358 2.00000
12 -9.3117 2.00000
13 -8.8448 2.00000
14 -8.6738 2.00000
15 -8.4334 2.00000
16 -8.1796 2.00000
17 -7.8266 2.00000
18 -7.3291 2.00000
19 -7.1737 2.00000
20 -7.0357 2.00000
21 -6.8377 2.00000
22 -6.2817 2.00032
23 -6.1099 2.01380
24 -6.0132 2.04975
25 -5.8463 1.93753
26 0.0860 0.00000
27 0.3420 0.00000
28 0.4656 0.00000
29 0.5891 0.00000
30 0.9291 0.00000
31 1.1449 0.00000
32 1.2234 0.00000
33 1.3748 0.00000
34 1.4239 0.00000
35 1.7135 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
13.668 -16.747 -0.051 -0.021 0.009 0.064 0.027 -0.011
-16.747 20.548 0.065 0.027 -0.011 -0.082 -0.034 0.014
-0.051 0.065 -10.248 0.012 -0.037 12.658 -0.016 0.049
-0.021 0.027 0.012 -10.243 0.060 -0.016 12.652 -0.080
0.009 -0.011 -0.037 0.060 -10.327 0.049 -0.080 12.764
0.064 -0.082 12.658 -0.016 0.049 -15.555 0.022 -0.067
0.027 -0.034 -0.016 12.652 -0.080 0.022 -15.547 0.107
-0.011 0.014 0.049 -0.080 12.764 -0.067 0.107 -15.698
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.176 0.074 -0.030 0.071 0.030 -0.012
0.564 0.139 0.167 0.070 -0.028 0.033 0.014 -0.005
0.176 0.167 2.275 -0.024 0.071 0.289 -0.017 0.051
0.074 0.070 -0.024 2.280 -0.119 -0.017 0.285 -0.083
-0.030 -0.028 0.071 -0.119 2.431 0.051 -0.083 0.398
0.071 0.033 0.289 -0.017 0.051 0.041 -0.005 0.014
0.030 0.014 -0.017 0.285 -0.083 -0.005 0.041 -0.023
-0.012 -0.005 0.051 -0.083 0.398 0.014 -0.023 0.073
------------------------ 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 -77.60439 1190.69786 -126.87138 -71.21541 -56.31302 -651.26117
Hartree 711.66207 1552.35794 693.97386 -52.04809 -39.34213 -467.77270
E(xc) -204.54552 -203.31938 -204.52372 -0.01508 -0.02842 -0.41797
Local -1229.03710 -3277.04905 -1163.70934 121.17191 96.09949 1106.03356
n-local 16.74252 15.97090 16.18787 -0.59669 -0.20792 0.32833
augment 8.12739 5.51209 8.19513 0.14670 -0.02431 0.48545
Kinetic 764.34862 705.25630 767.24583 3.16229 -0.80516 11.45212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7733535 -3.0402882 -1.9686792 0.6056267 -0.6214845 -1.1523755
in kB -4.4434041 -4.8710808 -3.1541732 0.9703213 -0.9957283 -1.8463099
external PRESSURE = -4.1562194 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.198E+03 0.636E+02 0.461E+02 -.219E+03 -.724E+02 -.350E+01 0.210E+02 0.879E+01 0.216E-03 -.414E-03 0.653E-04
-.497E+02 -.394E+02 0.139E+03 0.388E+02 0.360E+02 -.150E+03 0.108E+02 0.326E+01 0.109E+02 0.468E-03 -.709E-04 0.221E-03
0.319E+02 0.624E+02 -.152E+03 -.193E+02 -.652E+02 0.162E+03 -.127E+02 0.261E+01 -.984E+01 0.192E-03 -.191E-03 0.458E-03
0.631E+02 -.134E+03 0.292E+02 -.540E+02 0.114E+03 -.567E+02 -.914E+01 0.207E+02 0.274E+02 -.603E-04 0.162E-03 0.692E-03
0.118E+03 0.138E+03 -.107E+02 -.120E+03 -.141E+03 0.106E+02 0.229E+01 0.238E+01 0.134E+00 0.181E-03 0.347E-03 0.386E-03
-.168E+03 0.608E+02 0.321E+02 0.172E+03 -.615E+02 -.322E+02 -.358E+01 0.727E+00 0.582E-01 0.135E-03 -.551E-03 0.190E-03
0.102E+03 -.515E+02 -.155E+03 -.103E+03 0.536E+02 0.157E+03 0.151E+01 -.207E+01 -.222E+01 0.816E-04 -.731E-03 0.341E-03
-.438E+02 -.144E+03 0.533E+02 0.440E+02 0.149E+03 -.541E+02 -.164E+00 -.464E+01 0.650E+00 0.932E-04 0.496E-03 -.622E-07
0.101E+02 0.420E+02 -.288E+02 -.102E+02 -.445E+02 0.307E+02 0.105E-01 0.250E+01 -.194E+01 0.413E-05 0.796E-05 0.678E-05
0.452E+02 0.155E+02 0.268E+02 -.476E+02 -.155E+02 -.287E+02 0.246E+01 -.189E-01 0.197E+01 -.704E-05 -.131E-05 0.445E-04
-.330E+02 0.242E+02 0.365E+02 0.344E+02 -.255E+02 -.389E+02 -.145E+01 0.143E+01 0.241E+01 0.314E-04 -.655E-04 0.395E-05
-.446E+02 0.292E+01 -.289E+02 0.464E+02 -.253E+01 0.311E+02 -.194E+01 -.360E+00 -.235E+01 0.323E-04 -.403E-04 0.205E-04
0.498E+02 -.445E+01 -.175E+02 -.530E+02 0.430E+01 0.178E+02 0.315E+01 0.712E-01 -.246E+00 0.191E-05 -.526E-04 0.448E-04
-.913E+01 -.167E+02 -.482E+02 0.106E+02 0.176E+02 0.510E+02 -.145E+01 -.875E+00 -.272E+01 -.600E-05 -.408E-04 -.424E-05
0.260E+02 -.305E+02 0.262E+02 -.289E+02 0.316E+02 -.266E+02 0.298E+01 -.108E+01 0.267E+00 0.601E-04 0.686E-04 -.109E-04
-.232E+02 -.243E+02 0.343E+02 0.250E+02 0.253E+02 -.368E+02 -.154E+01 -.106E+01 0.247E+01 0.144E-04 0.643E-04 -.994E-05
-.300E+02 -.289E+02 -.240E+02 0.314E+02 0.299E+02 0.266E+02 -.126E+01 -.996E+00 -.264E+01 -.994E-05 0.459E-04 -.381E-05
0.123E+02 -.105E+03 -.881E+01 -.125E+02 0.114E+03 0.926E+01 0.167E+00 -.840E+01 -.330E+00 0.979E-05 0.354E-03 0.795E-04
-----------------------------------------------------------------------------------------------
0.133E+02 -.352E+02 -.328E+02 -.515E-13 0.142E-13 0.266E-13 -.133E+02 0.352E+02 0.328E+02 0.144E-02 -.612E-03 0.253E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68178 2.30039 4.79686 0.038110 0.197255 0.029141
5.31374 4.75881 3.85965 0.018837 -0.105474 0.041239
3.32015 3.73592 6.63106 -0.097052 -0.233295 -0.001847
3.14738 6.20221 5.84412 -0.030706 0.047248 -0.053173
3.30068 2.39128 5.68749 0.100998 0.015128 0.038877
5.90887 3.31228 4.34702 0.038557 -0.023232 -0.042055
2.72825 5.19437 7.07333 -0.030687 0.001938 0.100151
5.27079 6.41185 3.90332 0.005707 -0.005730 -0.161204
3.28470 1.20909 6.58956 -0.049029 -0.041508 -0.015362
2.12891 2.40274 4.76288 0.023969 0.026276 0.057930
6.59613 2.63817 3.20603 -0.054575 0.088737 0.053201
6.85620 3.49624 5.50019 -0.160294 0.027487 -0.120182
1.24675 5.15089 7.19886 -0.048457 -0.087336 0.074270
3.38998 5.60238 8.33606 -0.014148 -0.020116 0.133876
3.89322 6.93744 3.76377 0.028789 0.004888 -0.210009
6.03115 6.91593 2.72800 0.228704 0.002465 -0.027842
5.88408 6.89901 5.17181 0.074049 0.057410 -0.011309
3.11810 7.16620 5.91057 -0.072772 0.047858 0.114300
-----------------------------------------------------------------------------------
total drift: 0.001536 0.000536 -0.010444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2199456774 eV
energy without entropy= -90.2471051065 energy(sigma->0) = -90.22899882
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.005 4.208
2 1.232 2.975 0.005 4.211
3 1.233 2.982 0.005 4.220
4 1.243 2.963 0.010 4.217
5 0.672 0.955 0.305 1.931
6 0.669 0.949 0.303 1.921
7 0.674 0.970 0.308 1.953
8 0.687 0.975 0.204 1.866
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.238
User time (sec): 161.278
System time (sec): 0.960
Elapsed time (sec): 162.452
Maximum memory used (kb): 889096.
Average memory used (kb): N/A
Minor page faults: 181558
Major page faults: 0
Voluntary context switches: 3925