./iterations/neb0_image02_iter4_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 20:38:09
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 0.241 0.475- 6 1.63 5 1.64
2 0.564 0.471 0.369- 6 1.65 8 1.67
3 0.331 0.374 0.659- 5 1.60 7 1.66
4 0.290 0.646 0.619- 18 0.88 7 1.72
5 0.328 0.247 0.561- 9 1.48 10 1.49 3 1.60 1 1.64
6 0.603 0.324 0.434- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.269 0.513 0.725- 14 1.46 13 1.47 3 1.66 4 1.72
8 0.522 0.632 0.380- 16 1.45 17 1.48 2 1.67 15 1.68
9 0.320 0.125 0.644- 5 1.48
10 0.214 0.258 0.466- 5 1.49
11 0.673 0.246 0.330- 6 1.48
12 0.687 0.345 0.555- 6 1.49
13 0.124 0.493 0.738- 7 1.47
14 0.342 0.536 0.848- 7 1.46
15 0.379 0.713 0.343- 8 1.68
16 0.598 0.701 0.278- 8 1.45
17 0.566 0.687 0.510- 8 1.48
18 0.331 0.723 0.601- 4 0.88
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)
0.467993140 0.241088830 0.474826520
0.564197140 0.470570390 0.369436940
0.331400580 0.373758620 0.658579360
0.290318530 0.646486850 0.618614800
0.328366560 0.247154590 0.560607890
0.603010670 0.323705070 0.434030460
0.268712610 0.512725850 0.724756880
0.521507540 0.632031710 0.379594670
0.319917060 0.124760520 0.643916700
0.214443050 0.257629510 0.465872670
0.673335160 0.245896740 0.329551990
0.687248870 0.344747780 0.554589930
0.123566810 0.492500900 0.737573840
0.341960340 0.535735220 0.848375300
0.379344730 0.713089310 0.342630520
0.598148150 0.700937410 0.277581780
0.565696730 0.686815940 0.509737860
0.330918480 0.722882740 0.600779900
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)
0.46799314 0.24108883 0.47482652
0.56419714 0.47057039 0.36943694
0.33140058 0.37375862 0.65857936
0.29031853 0.64648685 0.61861480
0.32836656 0.24715459 0.56060789
0.60301067 0.32370507 0.43403046
0.26871261 0.51272585 0.72475688
0.52150754 0.63203171 0.37959467
0.31991706 0.12476052 0.64391670
0.21444305 0.25762951 0.46587267
0.67333516 0.24589674 0.32955199
0.68724887 0.34474778 0.55458993
0.12356681 0.49250090 0.73757384
0.34196034 0.53573522 0.84837530
0.37934473 0.71308931 0.34263052
0.59814815 0.70093741 0.27758178
0.56569673 0.68681594 0.50973786
0.33091848 0.72288274 0.60077990
position of ions in cartesian coordinates (Angst):
4.67993140 2.41088830 4.74826520
5.64197140 4.70570390 3.69436940
3.31400580 3.73758620 6.58579360
2.90318530 6.46486850 6.18614800
3.28366560 2.47154590 5.60607890
6.03010670 3.23705070 4.34030460
2.68712610 5.12725850 7.24756880
5.21507540 6.32031710 3.79594670
3.19917060 1.24760520 6.43916700
2.14443050 2.57629510 4.65872670
6.73335160 2.45896740 3.29551990
6.87248870 3.44747780 5.54589930
1.23566810 4.92500900 7.37573840
3.41960340 5.35735220 8.48375300
3.79344730 7.13089310 3.42630520
5.98148150 7.00937410 2.77581780
5.65696730 6.86815940 5.09737860
3.30918480 7.22882740 6.00779900
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
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) : 0.3677350E+03 (-0.1430455E+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 = 874.35761483
-Hartree energ DENC = -2667.13238664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84115051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00449454
eigenvalues EBANDS = -272.05167031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.73503184 eV
energy without entropy = 367.73952638 energy(sigma->0) = 367.73653002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3632315E+03 (-0.3504407E+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 = 874.35761483
-Hartree energ DENC = -2667.13238664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84115051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00179056
eigenvalues EBANDS = -635.28940948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.50357777 eV
energy without entropy = 4.50178721 energy(sigma->0) = 4.50298091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9940976E+02 (-0.9905938E+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 = 874.35761483
-Hartree energ DENC = -2667.13238664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84115051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01195809
eigenvalues EBANDS = -734.70934109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.90618631 eV
energy without entropy = -94.91814440 energy(sigma->0) = -94.91017234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4481412E+01 (-0.4470022E+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 = 874.35761483
-Hartree energ DENC = -2667.13238664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84115051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -739.19039167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.38759816 eV
energy without entropy = -99.39919498 energy(sigma->0) = -99.39146377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9344826E-01 (-0.9341149E-01)
number of electron 50.0000055 magnetization
augmentation part 2.7237282 magnetization
Broyden mixing:
rms(total) = 0.22338E+01 rms(broyden)= 0.22327E+01
rms(prec ) = 0.27565E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2667.13238664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84115051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -739.28383976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.48104643 eV
energy without entropy = -99.49264307 energy(sigma->0) = -99.48491197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.9001568E+01 (-0.3218098E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1503402 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2771.53052008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69802266
PAW double counting = 3081.39160429 -3019.85806890
entropy T*S EENTRO = 0.03030885
eigenvalues EBANDS = -631.20359169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47947885 eV
energy without entropy = -90.50978769 energy(sigma->0) = -90.48958180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8038301E+00 (-0.1875209E+00)
number of electron 50.0000047 magnetization
augmentation part 2.0588554 magnetization
Broyden mixing:
rms(total) = 0.48472E+00 rms(broyden)= 0.48465E+00
rms(prec ) = 0.59196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
1.1548 1.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2797.03810516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74578233
PAW double counting = 4663.73564461 -4602.33845646
entropy T*S EENTRO = 0.03058060
eigenvalues EBANDS = -606.80386068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67564873 eV
energy without entropy = -89.70622933 energy(sigma->0) = -89.68584226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3770626E+00 (-0.5529721E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0818797 magnetization
Broyden mixing:
rms(total) = 0.17671E+00 rms(broyden)= 0.17670E+00
rms(prec ) = 0.23846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.1750 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2811.32369785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93572085
PAW double counting = 5327.71514421 -5266.33386765
entropy T*S EENTRO = 0.02914162
eigenvalues EBANDS = -593.31379337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29858617 eV
energy without entropy = -89.32772779 energy(sigma->0) = -89.30830004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9174200E-01 (-0.1403277E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0831102 magnetization
Broyden mixing:
rms(total) = 0.43892E-01 rms(broyden)= 0.43869E-01
rms(prec ) = 0.86298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
2.3594 1.0886 1.0886 1.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2827.77031533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99497549
PAW double counting = 5619.50939629 -5558.19713521
entropy T*S EENTRO = 0.02973909
eigenvalues EBANDS = -577.76627052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20684417 eV
energy without entropy = -89.23658326 energy(sigma->0) = -89.21675720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.6858666E-02 (-0.3076637E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0760817 magnetization
Broyden mixing:
rms(total) = 0.28685E-01 rms(broyden)= 0.28673E-01
rms(prec ) = 0.54601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.2072 2.2072 1.0940 1.0940 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2835.12740298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31260733
PAW double counting = 5649.83000057 -5588.52983737
entropy T*S EENTRO = 0.02939600
eigenvalues EBANDS = -570.70751507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19998550 eV
energy without entropy = -89.22938150 energy(sigma->0) = -89.20978417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3186311E-02 (-0.4430794E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0775892 magnetization
Broyden mixing:
rms(total) = 0.11528E-01 rms(broyden)= 0.11526E-01
rms(prec ) = 0.32204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.4677 2.4677 1.1623 1.1623 0.9287 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2837.45126607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33049387
PAW double counting = 5610.61385472 -5549.28943169
entropy T*S EENTRO = 0.02950919
eigenvalues EBANDS = -568.42909785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20317181 eV
energy without entropy = -89.23268100 energy(sigma->0) = -89.21300821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3791310E-02 (-0.3509119E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0799411 magnetization
Broyden mixing:
rms(total) = 0.11771E-01 rms(broyden)= 0.11768E-01
rms(prec ) = 0.22749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.6683 2.5303 0.8916 1.1344 1.1344 1.1356 1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2839.76374999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37798630
PAW double counting = 5596.36984514 -5535.02980978
entropy T*S EENTRO = 0.02957149
eigenvalues EBANDS = -566.18357231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20696312 eV
energy without entropy = -89.23653461 energy(sigma->0) = -89.21682029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 747
total energy-change (2. order) :-0.3512284E-02 (-0.2603572E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0767735 magnetization
Broyden mixing:
rms(total) = 0.71716E-02 rms(broyden)= 0.71659E-02
rms(prec ) = 0.14291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
3.4406 2.5987 1.9447 0.9156 1.0507 1.0507 1.0266 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2841.53415305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41926908
PAW double counting = 5597.80793800 -5536.46882028
entropy T*S EENTRO = 0.02954508
eigenvalues EBANDS = -564.45702027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21047541 eV
energy without entropy = -89.24002049 energy(sigma->0) = -89.22032377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2402828E-02 (-0.9475121E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0777186 magnetization
Broyden mixing:
rms(total) = 0.53879E-02 rms(broyden)= 0.53870E-02
rms(prec ) = 0.90242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
3.8535 2.5950 2.1532 1.1316 1.1316 0.9259 0.9259 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.34846330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42095614
PAW double counting = 5593.23630821 -5531.88949378
entropy T*S EENTRO = 0.02958598
eigenvalues EBANDS = -563.65453750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21287824 eV
energy without entropy = -89.24246421 energy(sigma->0) = -89.22274023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1772858E-02 (-0.5548984E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0783537 magnetization
Broyden mixing:
rms(total) = 0.23853E-02 rms(broyden)= 0.23815E-02
rms(prec ) = 0.51837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
5.0619 2.5930 2.2394 1.3935 1.1430 1.1430 0.9418 0.9418 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.66114733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42465919
PAW double counting = 5594.14022558 -5532.79461964
entropy T*S EENTRO = 0.02953811
eigenvalues EBANDS = -563.34607303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21465109 eV
energy without entropy = -89.24418920 energy(sigma->0) = -89.22449713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1572701E-02 (-0.1555651E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0781530 magnetization
Broyden mixing:
rms(total) = 0.21031E-02 rms(broyden)= 0.21023E-02
rms(prec ) = 0.35199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
5.5976 2.5971 2.5971 1.6105 0.9034 1.0627 1.0627 1.1168 1.1168 0.9858
0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.88465471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42378915
PAW double counting = 5595.42427795 -5534.07966914
entropy T*S EENTRO = 0.02948986
eigenvalues EBANDS = -563.12222293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21622380 eV
energy without entropy = -89.24571365 energy(sigma->0) = -89.22605375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.9233583E-03 (-0.1149287E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0782490 magnetization
Broyden mixing:
rms(total) = 0.89744E-03 rms(broyden)= 0.89662E-03
rms(prec ) = 0.16417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
6.6342 3.1412 2.5421 2.0569 1.1385 1.1385 1.1979 0.9999 0.9999 0.9191
0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.93483947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42157324
PAW double counting = 5596.81332182 -5535.46912834
entropy T*S EENTRO = 0.02949716
eigenvalues EBANDS = -563.07033760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21714715 eV
energy without entropy = -89.24664431 energy(sigma->0) = -89.22697954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3852871E-03 (-0.4298533E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0783806 magnetization
Broyden mixing:
rms(total) = 0.89753E-03 rms(broyden)= 0.89725E-03
rms(prec ) = 0.12588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
6.9391 3.4692 2.4970 2.2357 1.3603 1.1300 1.1300 0.9294 0.9294 1.0702
1.0702 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.86875522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41667998
PAW double counting = 5596.42750955 -5535.08301690
entropy T*S EENTRO = 0.02950025
eigenvalues EBANDS = -563.13221613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21753244 eV
energy without entropy = -89.24703269 energy(sigma->0) = -89.22736586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1347538E-03 (-0.9511935E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0783613 magnetization
Broyden mixing:
rms(total) = 0.42184E-03 rms(broyden)= 0.42178E-03
rms(prec ) = 0.63454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.3785 3.9397 2.4533 2.4533 1.7458 0.9908 0.9908 1.1672 1.1672 1.1515
1.1515 0.9529 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.86889456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41658711
PAW double counting = 5596.65139347 -5535.30679920
entropy T*S EENTRO = 0.02949177
eigenvalues EBANDS = -563.13221181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21766719 eV
energy without entropy = -89.24715897 energy(sigma->0) = -89.22749779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.9604802E-04 (-0.2245702E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0781848 magnetization
Broyden mixing:
rms(total) = 0.53115E-03 rms(broyden)= 0.53072E-03
rms(prec ) = 0.68240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
7.3877 4.0290 2.4818 2.4818 1.7495 1.3036 1.3036 0.9933 0.9933 1.1707
1.1707 1.0553 0.9377 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.87376987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41757802
PAW double counting = 5597.06012836 -5535.71579893
entropy T*S EENTRO = 0.02948414
eigenvalues EBANDS = -563.12815098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21776324 eV
energy without entropy = -89.24724738 energy(sigma->0) = -89.22759129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1851340E-04 (-0.5326995E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0782394 magnetization
Broyden mixing:
rms(total) = 0.14585E-03 rms(broyden)= 0.14545E-03
rms(prec ) = 0.21775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.6947 4.6161 2.6031 2.6031 1.9943 1.2563 1.2563 1.4805 0.9937 0.9937
1.1462 1.1462 0.9830 0.9830 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.86285053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41700909
PAW double counting = 5596.66332765 -5535.31890900
entropy T*S EENTRO = 0.02948938
eigenvalues EBANDS = -563.13861436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21778176 eV
energy without entropy = -89.24727113 energy(sigma->0) = -89.22761155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1244421E-04 (-0.3129452E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0782362 magnetization
Broyden mixing:
rms(total) = 0.19066E-03 rms(broyden)= 0.19058E-03
rms(prec ) = 0.24570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
7.8368 4.7669 2.8059 2.4511 2.1693 1.5997 1.1279 1.1279 0.9893 0.9893
1.1059 1.1059 1.0616 1.0616 0.9134 0.9134 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.86820750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41734318
PAW double counting = 5596.67662620 -5535.33223371
entropy T*S EENTRO = 0.02948651
eigenvalues EBANDS = -563.13357492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21779420 eV
energy without entropy = -89.24728071 energy(sigma->0) = -89.22762304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3333491E-05 (-0.5884806E-07)
number of electron 50.0000048 magnetization
augmentation part 2.0782362 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.35761483
-Hartree energ DENC = -2842.86952292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41743987
PAW double counting = 5596.65557796 -5535.31119549
entropy T*S EENTRO = 0.02948506
eigenvalues EBANDS = -563.13234804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21779753 eV
energy without entropy = -89.24728260 energy(sigma->0) = -89.22762589
--------------------------------------------------------------------------------------------------------
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 -79.6967 2 -79.7421 3 -79.8376 4 -79.3911 5 -93.0772
6 -93.1276 7 -93.3677 8 -92.9075 9 -39.7012 10 -39.6720
11 -39.7031 12 -39.6418 13 -39.9364 14 -39.9549 15 -39.1557
16 -39.5195 17 -39.7245 18 -45.2996
E-fermi : -5.7457 XC(G=0): -2.6549 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2730 2.00000
2 -23.9512 2.00000
3 -23.7204 2.00000
4 -23.3790 2.00000
5 -14.3116 2.00000
6 -13.6656 2.00000
7 -12.8179 2.00000
8 -11.7515 2.00000
9 -10.5215 2.00000
10 -9.9352 2.00000
11 -9.4872 2.00000
12 -9.3193 2.00000
13 -9.0067 2.00000
14 -8.6161 2.00000
15 -8.5354 2.00000
16 -8.0306 2.00000
17 -7.7787 2.00000
18 -7.4663 2.00000
19 -7.0841 2.00000
20 -6.8495 2.00000
21 -6.6414 2.00000
22 -6.3672 2.00010
23 -6.1704 2.01052
24 -5.9825 2.07038
25 -5.8891 1.93143
26 -0.5075 -0.00000
27 0.1163 0.00000
28 0.5485 0.00000
29 0.6065 0.00000
30 0.6741 0.00000
31 1.0484 0.00000
32 1.2915 0.00000
33 1.4637 0.00000
34 1.5727 0.00000
35 1.7057 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2733 2.00000
2 -23.9519 2.00000
3 -23.7209 2.00000
4 -23.3795 2.00000
5 -14.3119 2.00000
6 -13.6660 2.00000
7 -12.8182 2.00000
8 -11.7520 2.00000
9 -10.5207 2.00000
10 -9.9358 2.00000
11 -9.4888 2.00000
12 -9.3204 2.00000
13 -9.0060 2.00000
14 -8.6158 2.00000
15 -8.5355 2.00000
16 -8.0313 2.00000
17 -7.7803 2.00000
18 -7.4672 2.00000
19 -7.0870 2.00000
20 -6.8507 2.00000
21 -6.6422 2.00000
22 -6.3684 2.00010
23 -6.1660 2.01136
24 -5.9856 2.07072
25 -5.8918 1.94001
26 -0.4979 -0.00000
27 0.3042 0.00000
28 0.5490 0.00000
29 0.6571 0.00000
30 0.6804 0.00000
31 0.8431 0.00000
32 1.1479 0.00000
33 1.4498 0.00000
34 1.4981 0.00000
35 1.6554 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2734 2.00000
2 -23.9519 2.00000
3 -23.7208 2.00000
4 -23.3796 2.00000
5 -14.3110 2.00000
6 -13.6663 2.00000
7 -12.8202 2.00000
8 -11.7517 2.00000
9 -10.5177 2.00000
10 -9.9350 2.00000
11 -9.4871 2.00000
12 -9.3249 2.00000
13 -9.0059 2.00000
14 -8.6190 2.00000
15 -8.5362 2.00000
16 -8.0325 2.00000
17 -7.7807 2.00000
18 -7.4647 2.00000
19 -7.0846 2.00000
20 -6.8493 2.00000
21 -6.6375 2.00000
22 -6.3737 2.00008
23 -6.1713 2.01035
24 -5.9861 2.07075
25 -5.8795 1.89719
26 -0.4534 -0.00000
27 0.1548 0.00000
28 0.3858 0.00000
29 0.6277 0.00000
30 0.6913 0.00000
31 1.0233 0.00000
32 1.1801 0.00000
33 1.3871 0.00000
34 1.5389 0.00000
35 1.6421 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2735 2.00000
2 -23.9518 2.00000
3 -23.7209 2.00000
4 -23.3795 2.00000
5 -14.3119 2.00000
6 -13.6658 2.00000
7 -12.8184 2.00000
8 -11.7521 2.00000
9 -10.5212 2.00000
10 -9.9358 2.00000
11 -9.4888 2.00000
12 -9.3194 2.00000
13 -9.0065 2.00000
14 -8.6167 2.00000
15 -8.5342 2.00000
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18 -7.4673 2.00000
19 -7.0836 2.00000
20 -6.8497 2.00000
21 -6.6416 2.00000
22 -6.3686 2.00010
23 -6.1712 2.01036
24 -5.9849 2.07065
25 -5.8898 1.93382
26 -0.5016 -0.00000
27 0.2763 0.00000
28 0.4337 0.00000
29 0.6272 0.00000
30 0.7112 0.00000
31 1.0443 0.00000
32 1.1472 0.00000
33 1.4518 0.00000
34 1.5467 0.00000
35 1.6256 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2734 2.00000
2 -23.9518 2.00000
3 -23.7209 2.00000
4 -23.3795 2.00000
5 -14.3109 2.00000
6 -13.6664 2.00000
7 -12.8202 2.00000
8 -11.7517 2.00000
9 -10.5166 2.00000
10 -9.9351 2.00000
11 -9.4884 2.00000
12 -9.3256 2.00000
13 -9.0047 2.00000
14 -8.6184 2.00000
15 -8.5359 2.00000
16 -8.0324 2.00000
17 -7.7816 2.00000
18 -7.4645 2.00000
19 -7.0868 2.00000
20 -6.8496 2.00000
21 -6.6375 2.00000
22 -6.3741 2.00008
23 -6.1660 2.01136
24 -5.9885 2.07088
25 -5.8816 1.90490
26 -0.4498 -0.00000
27 0.2616 0.00000
28 0.5193 0.00000
29 0.5955 0.00000
30 0.7957 0.00000
31 0.8656 0.00000
32 1.1518 0.00000
33 1.3198 0.00000
34 1.5078 0.00000
35 1.5557 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2733 2.00000
2 -23.9518 2.00000
3 -23.7209 2.00000
4 -23.3795 2.00000
5 -14.3109 2.00000
6 -13.6662 2.00000
7 -12.8202 2.00000
8 -11.7519 2.00000
9 -10.5171 2.00000
10 -9.9353 2.00000
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12 -9.3246 2.00000
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14 -8.6193 2.00000
15 -8.5344 2.00000
16 -8.0349 2.00000
17 -7.7804 2.00000
18 -7.4649 2.00000
19 -7.0834 2.00000
20 -6.8488 2.00000
21 -6.6367 2.00000
22 -6.3743 2.00008
23 -6.1713 2.01035
24 -5.9879 2.07086
25 -5.8791 1.89571
26 -0.4431 -0.00000
27 0.2014 0.00000
28 0.4312 0.00000
29 0.6349 0.00000
30 0.8251 0.00000
31 0.9120 0.00000
32 1.0564 0.00000
33 1.2840 0.00000
34 1.5693 0.00000
35 1.6352 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2733 2.00000
2 -23.9518 2.00000
3 -23.7209 2.00000
4 -23.3796 2.00000
5 -14.3119 2.00000
6 -13.6659 2.00000
7 -12.8183 2.00000
8 -11.7521 2.00000
9 -10.5201 2.00000
10 -9.9360 2.00000
11 -9.4900 2.00000
12 -9.3201 2.00000
13 -9.0053 2.00000
14 -8.6161 2.00000
15 -8.5338 2.00000
16 -8.0336 2.00000
17 -7.7800 2.00000
18 -7.4674 2.00000
19 -7.0858 2.00000
20 -6.8500 2.00000
21 -6.6413 2.00000
22 -6.3689 2.00010
23 -6.1661 2.01134
24 -5.9873 2.07083
25 -5.8919 1.94034
26 -0.4929 -0.00000
27 0.3831 0.00000
28 0.5691 0.00000
29 0.6200 0.00000
30 0.8036 0.00000
31 0.9232 0.00000
32 1.0834 0.00000
33 1.2653 0.00000
34 1.4486 0.00000
35 1.6557 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2730 2.00000
2 -23.9514 2.00000
3 -23.7205 2.00000
4 -23.3791 2.00000
5 -14.3107 2.00000
6 -13.6661 2.00000
7 -12.8199 2.00000
8 -11.7515 2.00000
9 -10.5157 2.00000
10 -9.9352 2.00000
11 -9.4892 2.00000
12 -9.3248 2.00000
13 -9.0036 2.00000
14 -8.6183 2.00000
15 -8.5337 2.00000
16 -8.0344 2.00000
17 -7.7810 2.00000
18 -7.4644 2.00000
19 -7.0851 2.00000
20 -6.8484 2.00000
21 -6.6361 2.00000
22 -6.3741 2.00008
23 -6.1656 2.01144
24 -5.9897 2.07091
25 -5.8810 1.90280
26 -0.4395 -0.00000
27 0.2903 0.00000
28 0.5335 0.00000
29 0.5798 0.00000
30 0.8419 0.00000
31 0.9836 0.00000
32 1.2096 0.00000
33 1.3365 0.00000
34 1.3943 0.00000
35 1.5537 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
13.680 -16.762 -0.042 -0.021 0.001 0.053 0.027 -0.002
-16.762 20.568 0.054 0.027 -0.002 -0.068 -0.034 0.002
-0.042 0.054 -10.247 0.011 -0.036 12.657 -0.015 0.047
-0.021 0.027 0.011 -10.250 0.060 -0.015 12.661 -0.080
0.001 -0.002 -0.036 0.060 -10.352 0.047 -0.080 12.798
0.053 -0.068 12.657 -0.015 0.047 -15.553 0.021 -0.064
0.027 -0.034 -0.015 12.661 -0.080 0.021 -15.559 0.107
-0.002 0.002 0.047 -0.080 12.798 -0.064 0.107 -15.742
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.150 0.074 -0.004 0.061 0.030 -0.002
0.579 0.142 0.137 0.069 -0.005 0.027 0.014 -0.001
0.150 0.137 2.269 -0.014 0.073 0.278 -0.013 0.049
0.074 0.069 -0.014 2.291 -0.123 -0.013 0.285 -0.083
-0.004 -0.005 0.073 -0.123 2.481 0.049 -0.083 0.422
0.061 0.027 0.278 -0.013 0.049 0.038 -0.004 0.014
0.030 0.014 -0.013 0.285 -0.083 -0.004 0.041 -0.023
-0.002 -0.001 0.049 -0.083 0.422 0.014 -0.023 0.080
------------------------ 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 -43.96047 1045.88588 -127.56987 -58.42680 -28.99166 -605.27107
Hartree 718.10140 1440.45606 684.30748 -52.65959 -13.86605 -434.37702
E(xc) -204.24654 -203.19421 -204.45701 -0.01637 -0.18360 -0.37856
Local -1260.37312 -3025.69357 -1151.90921 120.04106 37.97769 1024.51628
n-local 14.19983 13.38053 15.21996 -0.53797 1.11627 0.57247
augment 8.04592 6.18499 8.51352 -0.37258 0.30656 0.59524
Kinetic 757.94035 710.83427 766.63634 -2.95731 6.10348 13.09826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7595634 -4.6129843 -1.7257285 5.0704368 2.4626920 -1.2443988
in kB -4.4213100 -7.3908188 -2.7649230 8.1237389 3.9456692 -1.9937476
external PRESSURE = -4.8590173 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
-----------------------------------------------------------------------------------------------
-.279E+02 0.180E+03 0.648E+02 0.285E+02 -.197E+03 -.735E+02 -.677E+00 0.171E+02 0.868E+01 -.524E-04 -.368E-03 0.688E-04
-.755E+02 -.478E+02 0.134E+03 0.782E+02 0.459E+02 -.149E+03 -.352E+01 0.264E+01 0.150E+02 0.190E-03 0.371E-03 -.442E-03
0.245E+02 0.405E+02 -.129E+03 -.121E+02 -.397E+02 0.138E+03 -.126E+02 0.716E+00 -.822E+01 0.211E-03 0.972E-04 0.549E-03
0.829E+02 -.126E+03 0.151E+00 -.104E+03 0.105E+03 -.974E+01 0.179E+02 0.137E+02 0.116E+02 -.118E-04 0.490E-03 0.101E-03
0.119E+03 0.137E+03 0.493E+01 -.121E+03 -.138E+03 -.452E+01 0.272E+01 0.443E+00 -.102E+01 -.137E-03 0.198E-03 0.512E-03
-.162E+03 0.656E+02 0.180E+02 0.165E+03 -.672E+02 -.170E+02 -.329E+01 0.190E+01 -.103E+01 0.917E-04 0.357E-03 -.224E-03
0.813E+02 -.374E+02 -.138E+03 -.832E+02 0.368E+02 0.143E+03 0.264E+01 0.211E+01 -.758E+01 0.202E-03 -.146E-03 0.573E-04
0.565E+01 -.125E+03 0.450E+02 -.147E+00 0.133E+03 -.453E+02 -.632E+01 -.706E+01 -.124E+00 0.105E-03 0.114E-03 -.267E-03
0.121E+02 0.429E+02 -.256E+02 -.123E+02 -.456E+02 0.274E+02 0.178E+00 0.262E+01 -.181E+01 -.207E-04 -.784E-04 0.463E-04
0.444E+02 0.121E+02 0.290E+02 -.469E+02 -.119E+02 -.311E+02 0.243E+01 -.227E+00 0.204E+01 -.306E-04 -.179E-04 0.309E-04
-.330E+02 0.280E+02 0.327E+02 0.346E+02 -.297E+02 -.351E+02 -.153E+01 0.171E+01 0.229E+01 0.161E-04 -.394E-04 -.616E-04
-.417E+02 0.249E+01 -.320E+02 0.436E+02 -.202E+01 0.346E+02 -.180E+01 -.449E+00 -.258E+01 0.392E-04 0.321E-04 0.461E-04
0.488E+02 0.108E+01 -.181E+02 -.523E+02 -.146E+01 0.185E+02 0.326E+01 0.453E+00 -.264E+00 -.101E-04 0.641E-05 0.429E-04
-.122E+02 -.108E+02 -.473E+02 0.141E+02 0.114E+02 0.507E+02 -.174E+01 -.544E+00 -.285E+01 0.214E-04 0.300E-04 0.335E-04
0.229E+02 -.249E+02 0.220E+02 -.235E+02 0.243E+02 -.219E+02 0.176E+01 -.120E+01 0.533E+00 0.827E-04 0.486E-04 -.107E-04
-.219E+02 -.284E+02 0.310E+02 0.243E+02 0.301E+02 -.339E+02 -.168E+01 -.164E+01 0.232E+01 -.434E-04 0.273E-04 0.530E-05
-.237E+02 -.293E+02 -.235E+02 0.247E+02 0.304E+02 0.266E+02 -.994E+00 -.120E+01 -.272E+01 -.303E-04 0.622E-04 -.501E-04
-.352E+02 -.101E+03 0.146E+02 0.431E+02 0.115E+03 -.178E+02 -.504E+01 -.985E+01 0.255E+01 0.251E-05 0.217E-04 0.342E-04
-----------------------------------------------------------------------------------------------
0.824E+01 -.212E+02 -.168E+02 0.568E-13 0.568E-13 -.817E-13 -.823E+01 0.212E+02 0.168E+02 0.625E-03 0.121E-02 0.473E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67993 2.41089 4.74827 -0.075107 -0.206346 -0.042237
5.64197 4.70570 3.69437 -0.815271 0.665549 -0.000682
3.31401 3.73759 6.58579 -0.202562 1.555507 0.945464
2.90319 6.46487 6.18615 -3.511524 -6.971821 2.018606
3.28367 2.47155 5.60608 0.014596 -0.792407 -0.623195
6.03011 3.23705 4.34030 -0.062935 0.358328 -0.086398
2.68713 5.12726 7.24757 0.770757 1.522646 -1.994312
5.21508 6.32032 3.79595 -0.812102 0.873713 -0.358549
3.19917 1.24761 6.43917 -0.005842 -0.139562 -0.009692
2.14443 2.57630 4.65873 -0.064800 -0.033793 -0.070413
6.73335 2.45897 3.29552 0.031718 -0.007192 -0.058162
6.87249 3.44748 5.54590 0.038307 0.015164 0.055269
1.23567 4.92501 7.37574 -0.209984 0.079559 0.068753
3.41960 5.35735 8.48375 0.158924 0.074811 0.516329
3.79345 7.13089 3.42631 1.190066 -1.751767 0.577059
5.98148 7.00937 2.77582 0.713632 0.138965 -0.600084
5.65697 6.86816 5.09738 -0.034387 -0.092495 0.303452
3.30918 7.22883 6.00780 2.876515 4.711141 -0.641211
-----------------------------------------------------------------------------------
total drift: 0.008155 -0.011416 0.027669
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2177975335 eV
energy without entropy= -89.2472825972 energy(sigma->0) = -89.22762589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.979 0.005 4.220
2 1.232 2.959 0.004 4.196
3 1.234 2.989 0.005 4.228
4 1.223 3.012 0.009 4.244
5 0.674 0.980 0.329 1.984
6 0.672 0.956 0.307 1.936
7 0.667 0.916 0.273 1.856
8 0.676 0.939 0.189 1.804
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.156 0.001 0.000 0.156
15 0.132 0.000 0.000 0.132
16 0.156 0.001 0.000 0.157
17 0.152 0.001 0.000 0.153
18 0.180 0.009 0.001 0.190
--------------------------------------------------
tot 9.16 15.75 1.12 26.02
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 164.278
User time (sec): 163.227
System time (sec): 1.052
Elapsed time (sec): 164.657
Maximum memory used (kb): 889696.
Average memory used (kb): N/A
Minor page faults: 167724
Major page faults: 0
Voluntary context switches: 4948