iterations/neb0_image04_iter237_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:33:37
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 0.465 0.260 0.490- 6 1.63 5 1.64
2 0.552 0.504 0.424- 6 1.63 8 1.64
3 0.288 0.348 0.677- 7 1.64 5 1.64
4 0.254 0.582 0.557- 18 0.97 7 1.65
5 0.325 0.229 0.569- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.348 0.447- 11 1.49 12 1.49 2 1.63 1 1.63
7 0.246 0.504 0.703- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.575 0.665 0.400- 16 1.49 15 1.50 17 1.50 2 1.64
9 0.343 0.104 0.647- 5 1.48
10 0.217 0.215 0.468- 5 1.49
11 0.648 0.290 0.320- 6 1.49
12 0.699 0.343 0.554- 6 1.49
13 0.106 0.513 0.754- 7 1.49
14 0.344 0.559 0.800- 7 1.49
15 0.447 0.737 0.431- 8 1.50
16 0.614 0.691 0.258- 8 1.49
17 0.685 0.715 0.488- 8 1.50
18 0.205 0.665 0.546- 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)
0.465135570 0.259662670 0.490112380
0.552306490 0.504016920 0.423841880
0.288362000 0.347814230 0.676700390
0.254070920 0.582146540 0.557259760
0.325080370 0.229397660 0.569289550
0.595455300 0.348120400 0.446580820
0.246008930 0.503947750 0.702587510
0.574880680 0.664818800 0.399867150
0.342703630 0.103942000 0.646676890
0.217310660 0.215222220 0.467794200
0.647537580 0.290424570 0.319970530
0.698875710 0.342764590 0.553504750
0.106067340 0.513288810 0.753745820
0.344420770 0.558801490 0.800106300
0.447308110 0.736579450 0.430685400
0.614214880 0.691021670 0.258190760
0.685051940 0.715389200 0.487826670
0.205295090 0.665158880 0.546317450
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)
0.46513557 0.25966267 0.49011238
0.55230649 0.50401692 0.42384188
0.28836200 0.34781423 0.67670039
0.25407092 0.58214654 0.55725976
0.32508037 0.22939766 0.56928955
0.59545530 0.34812040 0.44658082
0.24600893 0.50394775 0.70258751
0.57488068 0.66481880 0.39986715
0.34270363 0.10394200 0.64667689
0.21731066 0.21522222 0.46779420
0.64753758 0.29042457 0.31997053
0.69887571 0.34276459 0.55350475
0.10606734 0.51328881 0.75374582
0.34442077 0.55880149 0.80010630
0.44730811 0.73657945 0.43068540
0.61421488 0.69102167 0.25819076
0.68505194 0.71538920 0.48782667
0.20529509 0.66515888 0.54631745
position of ions in cartesian coordinates (Angst):
4.65135570 2.59662670 4.90112380
5.52306490 5.04016920 4.23841880
2.88362000 3.47814230 6.76700390
2.54070920 5.82146540 5.57259760
3.25080370 2.29397660 5.69289550
5.95455300 3.48120400 4.46580820
2.46008930 5.03947750 7.02587510
5.74880680 6.64818800 3.99867150
3.42703630 1.03942000 6.46676890
2.17310660 2.15222220 4.67794200
6.47537580 2.90424570 3.19970530
6.98875710 3.42764590 5.53504750
1.06067340 5.13288810 7.53745820
3.44420770 5.58801490 8.00106300
4.47308110 7.36579450 4.30685400
6.14214880 6.91021670 2.58190760
6.85051940 7.15389200 4.87826670
2.05295090 6.65158880 5.46317450
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4067 (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) : 0.3680181E+03 (-0.1429502E+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 = 898.65033281
-Hartree energ DENC = -2692.01706000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84397569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00125608
eigenvalues EBANDS = -271.18521795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.01810462 eV
energy without entropy = 368.01684855 energy(sigma->0) = 368.01768593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3665031E+03 (-0.3551254E+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 = 898.65033281
-Hartree energ DENC = -2692.01706000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84397569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00438493
eigenvalues EBANDS = -637.69141766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.51503376 eV
energy without entropy = 1.51064883 energy(sigma->0) = 1.51357212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9755528E+02 (-0.9726854E+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 = 898.65033281
-Hartree energ DENC = -2692.01706000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84397569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02650880
eigenvalues EBANDS = -735.26881667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04024138 eV
energy without entropy = -96.06675018 energy(sigma->0) = -96.04907764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4274548E+01 (-0.4265348E+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 = 898.65033281
-Hartree energ DENC = -2692.01706000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84397569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02905340
eigenvalues EBANDS = -739.54590963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31478974 eV
energy without entropy = -100.34384314 energy(sigma->0) = -100.32447421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8342782E-01 (-0.8339345E-01)
number of electron 49.9999947 magnetization
augmentation part 2.6855195 magnetization
Broyden mixing:
rms(total) = 0.22364E+01 rms(broyden)= 0.22354E+01
rms(prec ) = 0.27497E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2692.01706000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84397569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02898321
eigenvalues EBANDS = -739.62926726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39821756 eV
energy without entropy = -100.42720077 energy(sigma->0) = -100.40787863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8715051E+01 (-0.3121520E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1215054 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2796.29228225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61292281
PAW double counting = 3119.92356077 -3058.36018973
entropy T*S EENTRO = 0.02636107
eigenvalues EBANDS = -631.87902353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68316686 eV
energy without entropy = -91.70952793 energy(sigma->0) = -91.69195388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8620242E+00 (-0.1797225E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0378409 magnetization
Broyden mixing:
rms(total) = 0.48461E+00 rms(broyden)= 0.48452E+00
rms(prec ) = 0.59619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1179 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2823.04603574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72417844
PAW double counting = 4754.86223582 -4693.42139541
entropy T*S EENTRO = 0.02636606
eigenvalues EBANDS = -606.25197578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82114261 eV
energy without entropy = -90.84750867 energy(sigma->0) = -90.82993130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4100331E+00 (-0.5454207E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0561093 magnetization
Broyden mixing:
rms(total) = 0.17837E+00 rms(broyden)= 0.17832E+00
rms(prec ) = 0.24695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
2.1009 1.0655 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2839.08888309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00431029
PAW double counting = 5480.58672374 -5419.16043951
entropy T*S EENTRO = 0.02515329
eigenvalues EBANDS = -591.06345829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41110955 eV
energy without entropy = -90.43626285 energy(sigma->0) = -90.41949399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9012656E-01 (-0.1486718E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0656756 magnetization
Broyden mixing:
rms(total) = 0.59475E-01 rms(broyden)= 0.59373E-01
rms(prec ) = 0.11268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
2.2633 1.1213 1.1213 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2853.22000964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90761639
PAW double counting = 5789.01169397 -5727.63176142
entropy T*S EENTRO = 0.02652931
eigenvalues EBANDS = -577.70053562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32098299 eV
energy without entropy = -90.34751230 energy(sigma->0) = -90.32982610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1642101E-01 (-0.3865485E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0580425 magnetization
Broyden mixing:
rms(total) = 0.35686E-01 rms(broyden)= 0.35675E-01
rms(prec ) = 0.72689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
2.2021 1.6760 1.0414 1.0414 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2859.94745136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23450651
PAW double counting = 5843.94277507 -5782.58552141
entropy T*S EENTRO = 0.02472698
eigenvalues EBANDS = -571.25908178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30456198 eV
energy without entropy = -90.32928896 energy(sigma->0) = -90.31280431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1843646E-02 (-0.1516987E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0518564 magnetization
Broyden mixing:
rms(total) = 0.27014E-01 rms(broyden)= 0.26968E-01
rms(prec ) = 0.53577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
2.3456 2.3456 1.0476 1.0476 0.7884 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2864.83078256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37116081
PAW double counting = 5815.79826873 -5754.42497213
entropy T*S EENTRO = 0.02415074
eigenvalues EBANDS = -566.52971522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30640563 eV
energy without entropy = -90.33055637 energy(sigma->0) = -90.31445587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2469349E-02 (-0.3566237E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0538179 magnetization
Broyden mixing:
rms(total) = 0.15459E-01 rms(broyden)= 0.15397E-01
rms(prec ) = 0.33078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.5381 2.5381 1.1804 1.1804 0.9672 0.7119 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2867.53057975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42643529
PAW double counting = 5786.48924387 -5725.09435865
entropy T*S EENTRO = 0.02500787
eigenvalues EBANDS = -563.91010762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30887498 eV
energy without entropy = -90.33388285 energy(sigma->0) = -90.31721093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3195133E-02 (-0.3129198E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0562464 magnetization
Broyden mixing:
rms(total) = 0.10860E-01 rms(broyden)= 0.10848E-01
rms(prec ) = 0.21078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.8998 2.4553 1.7011 1.1415 1.1415 0.9251 0.7108 0.7108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2868.99883249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43958759
PAW double counting = 5770.30659244 -5708.89534205
entropy T*S EENTRO = 0.02437696
eigenvalues EBANDS = -562.47393657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31207011 eV
energy without entropy = -90.33644707 energy(sigma->0) = -90.32019576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3956756E-02 (-0.2285987E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0547720 magnetization
Broyden mixing:
rms(total) = 0.52202E-02 rms(broyden)= 0.52161E-02
rms(prec ) = 0.10914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
4.2316 2.4955 2.1221 1.1437 1.1437 0.9863 0.8960 0.6902 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2870.96549093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48551931
PAW double counting = 5772.26674898 -5710.85749188
entropy T*S EENTRO = 0.02447924
eigenvalues EBANDS = -560.55527560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31602687 eV
energy without entropy = -90.34050610 energy(sigma->0) = -90.32418661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2222197E-02 (-0.5709985E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0539523 magnetization
Broyden mixing:
rms(total) = 0.53504E-02 rms(broyden)= 0.53474E-02
rms(prec ) = 0.88054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
4.3995 2.5707 2.3253 1.0954 1.0954 1.1522 1.1522 0.9187 0.7044 0.7044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.57843847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48489902
PAW double counting = 5769.59460851 -5708.18430181
entropy T*S EENTRO = 0.02436453
eigenvalues EBANDS = -559.94486486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31824906 eV
energy without entropy = -90.34261359 energy(sigma->0) = -90.32637057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.2377866E-02 (-0.7196558E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0551315 magnetization
Broyden mixing:
rms(total) = 0.38865E-02 rms(broyden)= 0.38764E-02
rms(prec ) = 0.62412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
5.5934 2.7197 2.2203 1.7563 1.0904 1.0904 0.9788 0.9788 0.9159 0.7021
0.7021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.69625958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47698890
PAW double counting = 5769.03357818 -5707.62188622
entropy T*S EENTRO = 0.02456354
eigenvalues EBANDS = -559.82309576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32062693 eV
energy without entropy = -90.34519047 energy(sigma->0) = -90.32881478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1053277E-02 (-0.2266058E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0551266 magnetization
Broyden mixing:
rms(total) = 0.37778E-02 rms(broyden)= 0.37768E-02
rms(prec ) = 0.50992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
5.7516 2.9285 2.2598 2.0349 1.1505 1.1505 0.9793 0.8890 0.6985 0.6985
0.9039 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.66733911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46916005
PAW double counting = 5767.72811095 -5706.31684246
entropy T*S EENTRO = 0.02446707
eigenvalues EBANDS = -559.84472070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32168021 eV
energy without entropy = -90.34614727 energy(sigma->0) = -90.32983590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5646419E-03 (-0.1298086E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0549818 magnetization
Broyden mixing:
rms(total) = 0.23120E-02 rms(broyden)= 0.23110E-02
rms(prec ) = 0.33644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
6.2747 3.0867 2.3822 1.7157 1.0493 1.0493 1.2792 1.1904 1.1904 0.7032
0.7032 0.8662 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.71557832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46942600
PAW double counting = 5770.22003466 -5708.80880224
entropy T*S EENTRO = 0.02449708
eigenvalues EBANDS = -559.79730604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32224485 eV
energy without entropy = -90.34674193 energy(sigma->0) = -90.33041054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2840997E-03 (-0.8562549E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0546819 magnetization
Broyden mixing:
rms(total) = 0.10978E-02 rms(broyden)= 0.10947E-02
rms(prec ) = 0.15086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7403
6.6602 3.3316 2.4409 2.1623 1.3506 0.9816 0.9816 1.1138 1.1138 0.7026
0.7026 0.9635 0.9635 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.72109598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47012008
PAW double counting = 5771.28740865 -5709.87624458
entropy T*S EENTRO = 0.02444822
eigenvalues EBANDS = -559.79264934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32252895 eV
energy without entropy = -90.34697716 energy(sigma->0) = -90.33067835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.1724680E-03 (-0.1783547E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0546443 magnetization
Broyden mixing:
rms(total) = 0.85388E-03 rms(broyden)= 0.85345E-03
rms(prec ) = 0.11221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
7.2698 3.9523 2.6247 2.2982 1.0739 1.0739 1.1940 1.1940 1.2358 1.2358
0.7030 0.7030 0.9209 0.9209 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.72429667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47022887
PAW double counting = 5770.95623859 -5709.54498699
entropy T*S EENTRO = 0.02444112
eigenvalues EBANDS = -559.78981034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32270142 eV
energy without entropy = -90.34714254 energy(sigma->0) = -90.33084846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.9599633E-04 (-0.1465516E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0545726 magnetization
Broyden mixing:
rms(total) = 0.46808E-03 rms(broyden)= 0.46734E-03
rms(prec ) = 0.63888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
7.6135 4.5359 2.5619 2.5619 2.0707 1.0646 1.0646 1.3655 1.1442 1.1442
1.0144 1.0144 0.7026 0.7026 0.8645 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.72053734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47012211
PAW double counting = 5770.47896446 -5709.06778485
entropy T*S EENTRO = 0.02442921
eigenvalues EBANDS = -559.79347500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32279741 eV
energy without entropy = -90.34722662 energy(sigma->0) = -90.33094048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4737162E-04 (-0.9101954E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0546394 magnetization
Broyden mixing:
rms(total) = 0.21805E-03 rms(broyden)= 0.21774E-03
rms(prec ) = 0.28481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8693
7.7307 4.6347 2.6683 2.6683 2.0495 1.0817 1.0817 1.1756 1.1756 1.1969
1.1969 0.7030 0.7030 1.0599 0.9286 0.8619 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.70306863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46942991
PAW double counting = 5769.84132186 -5708.43005565
entropy T*S EENTRO = 0.02443577
eigenvalues EBANDS = -559.81039205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32284478 eV
energy without entropy = -90.34728055 energy(sigma->0) = -90.33099004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6580126E-05 (-0.1963702E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0546394 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.65033281
-Hartree energ DENC = -2871.70338187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46944628
PAW double counting = 5769.70500563 -5708.29369979
entropy T*S EENTRO = 0.02443719
eigenvalues EBANDS = -559.81014280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32285136 eV
energy without entropy = -90.34728855 energy(sigma->0) = -90.33099709
--------------------------------------------------------------------------------------------------------
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 -79.6528 2 -79.5987 3 -79.6309 4 -79.5552 5 -93.0665
6 -93.0517 7 -92.9434 8 -92.6441 9 -39.5965 10 -39.5927
11 -39.5853 12 -39.5850 13 -39.5150 14 -39.4587 15 -39.5439
16 -39.5614 17 -39.5626 18 -43.9788
E-fermi : -5.6902 XC(G=0): -2.6678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1966 2.00000
2 -23.9450 2.00000
3 -23.6032 2.00000
4 -23.2983 2.00000
5 -14.1212 2.00000
6 -13.4017 2.00000
7 -12.5044 2.00000
8 -11.4994 2.00000
9 -10.4232 2.00000
10 -9.8532 2.00000
11 -9.3754 2.00000
12 -9.3077 2.00000
13 -8.7743 2.00000
14 -8.6719 2.00000
15 -8.4430 2.00000
16 -8.0391 2.00000
17 -7.8404 2.00000
18 -7.3059 2.00000
19 -7.1955 2.00000
20 -7.1229 2.00000
21 -6.6941 2.00000
22 -6.3633 2.00002
23 -6.1934 2.00216
24 -5.8765 2.03297
25 -5.8437 1.96249
26 -0.0842 0.00000
27 0.1792 0.00000
28 0.4993 0.00000
29 0.6431 0.00000
30 0.9715 0.00000
31 1.1681 0.00000
32 1.4036 0.00000
33 1.5036 0.00000
34 1.6112 0.00000
35 1.7728 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1971 2.00000
2 -23.9455 2.00000
3 -23.6036 2.00000
4 -23.2988 2.00000
5 -14.1214 2.00000
6 -13.4020 2.00000
7 -12.5047 2.00000
8 -11.5003 2.00000
9 -10.4216 2.00000
10 -9.8544 2.00000
11 -9.3753 2.00000
12 -9.3111 2.00000
13 -8.7743 2.00000
14 -8.6701 2.00000
15 -8.4437 2.00000
16 -8.0405 2.00000
17 -7.8412 2.00000
18 -7.3054 2.00000
19 -7.1953 2.00000
20 -7.1249 2.00000
21 -6.6956 2.00000
22 -6.3655 2.00002
23 -6.1942 2.00212
24 -5.8730 2.02738
25 -5.8500 1.97957
26 0.1180 0.00000
27 0.2303 0.00000
28 0.4732 0.00000
29 0.5698 0.00000
30 0.8986 0.00000
31 1.0239 0.00000
32 1.3639 0.00000
33 1.4494 0.00000
34 1.6415 0.00000
35 1.6669 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1971 2.00000
2 -23.9454 2.00000
3 -23.6037 2.00000
4 -23.2989 2.00000
5 -14.1210 2.00000
6 -13.4020 2.00000
7 -12.5061 2.00000
8 -11.5001 2.00000
9 -10.4183 2.00000
10 -9.8559 2.00000
11 -9.3817 2.00000
12 -9.3080 2.00000
13 -8.7737 2.00000
14 -8.6661 2.00000
15 -8.4450 2.00000
16 -8.0407 2.00000
17 -7.8456 2.00000
18 -7.3015 2.00000
19 -7.1997 2.00000
20 -7.1234 2.00000
21 -6.6940 2.00000
22 -6.3618 2.00002
23 -6.1971 2.00198
24 -5.8774 2.03428
25 -5.8410 1.95473
26 -0.0082 0.00000
27 0.2600 0.00000
28 0.4887 0.00000
29 0.6885 0.00000
30 0.8736 0.00000
31 1.0281 0.00000
32 1.1414 0.00000
33 1.5664 0.00000
34 1.7091 0.00000
35 1.7685 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.9455 2.00000
3 -23.6036 2.00000
4 -23.2988 2.00000
5 -14.1215 2.00000
6 -13.4019 2.00000
7 -12.5049 2.00000
8 -11.5001 2.00000
9 -10.4232 2.00000
10 -9.8538 2.00000
11 -9.3758 2.00000
12 -9.3083 2.00000
13 -8.7746 2.00000
14 -8.6722 2.00000
15 -8.4435 2.00000
16 -8.0404 2.00000
17 -7.8409 2.00000
18 -7.3063 2.00000
19 -7.1955 2.00000
20 -7.1243 2.00000
21 -6.6948 2.00000
22 -6.3638 2.00002
23 -6.1944 2.00211
24 -5.8765 2.03294
25 -5.8454 1.96733
26 -0.0301 0.00000
27 0.2053 0.00000
28 0.5571 0.00000
29 0.6917 0.00000
30 0.7250 0.00000
31 1.2345 0.00000
32 1.3571 0.00000
33 1.4552 0.00000
34 1.6060 0.00000
35 1.6624 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1970 2.00000
2 -23.9455 2.00000
3 -23.6036 2.00000
4 -23.2989 2.00000
5 -14.1210 2.00000
6 -13.4021 2.00000
7 -12.5059 2.00000
8 -11.5003 2.00000
9 -10.4164 2.00000
10 -9.8566 2.00000
11 -9.3811 2.00000
12 -9.3110 2.00000
13 -8.7731 2.00000
14 -8.6637 2.00000
15 -8.4451 2.00000
16 -8.0415 2.00000
17 -7.8459 2.00000
18 -7.3004 2.00000
19 -7.1988 2.00000
20 -7.1248 2.00000
21 -6.6946 2.00000
22 -6.3635 2.00002
23 -6.1972 2.00198
24 -5.8732 2.02780
25 -5.8462 1.96934
26 0.1843 0.00000
27 0.3142 0.00000
28 0.5100 0.00000
29 0.5834 0.00000
30 0.8329 0.00000
31 1.0080 0.00000
32 1.2089 0.00000
33 1.3968 0.00000
34 1.4430 0.00000
35 1.7164 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1970 2.00000
2 -23.9454 2.00000
3 -23.6036 2.00000
4 -23.2988 2.00000
5 -14.1210 2.00000
6 -13.4019 2.00000
7 -12.5062 2.00000
8 -11.5000 2.00000
9 -10.4179 2.00000
10 -9.8562 2.00000
11 -9.3816 2.00000
12 -9.3082 2.00000
13 -8.7734 2.00000
14 -8.6657 2.00000
15 -8.4450 2.00000
16 -8.0414 2.00000
17 -7.8455 2.00000
18 -7.3015 2.00000
19 -7.1990 2.00000
20 -7.1238 2.00000
21 -6.6937 2.00000
22 -6.3615 2.00002
23 -6.1976 2.00196
24 -5.8767 2.03328
25 -5.8420 1.95741
26 0.0131 0.00000
27 0.3128 0.00000
28 0.5127 0.00000
29 0.6917 0.00000
30 0.8612 0.00000
31 0.9670 0.00000
32 1.3011 0.00000
33 1.4249 0.00000
34 1.5470 0.00000
35 1.6299 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.9454 2.00000
3 -23.6035 2.00000
4 -23.2989 2.00000
5 -14.1215 2.00000
6 -13.4020 2.00000
7 -12.5048 2.00000
8 -11.5003 2.00000
9 -10.4212 2.00000
10 -9.8546 2.00000
11 -9.3753 2.00000
12 -9.3114 2.00000
13 -8.7740 2.00000
14 -8.6698 2.00000
15 -8.4437 2.00000
16 -8.0413 2.00000
17 -7.8410 2.00000
18 -7.3050 2.00000
19 -7.1949 2.00000
20 -7.1254 2.00000
21 -6.6954 2.00000
22 -6.3652 2.00002
23 -6.1944 2.00211
24 -5.8719 2.02570
25 -5.8510 1.98196
26 0.1124 0.00000
27 0.2628 0.00000
28 0.5608 0.00000
29 0.6674 0.00000
30 0.9316 0.00000
31 0.9591 0.00000
32 1.2444 0.00000
33 1.3572 0.00000
34 1.5201 0.00000
35 1.6517 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1966 2.00000
2 -23.9451 2.00000
3 -23.6032 2.00000
4 -23.2985 2.00000
5 -14.1209 2.00000
6 -13.4018 2.00000
7 -12.5058 2.00000
8 -11.5000 2.00000
9 -10.4159 2.00000
10 -9.8566 2.00000
11 -9.3808 2.00000
12 -9.3109 2.00000
13 -8.7724 2.00000
14 -8.6632 2.00000
15 -8.4447 2.00000
16 -8.0419 2.00000
17 -7.8454 2.00000
18 -7.2996 2.00000
19 -7.1977 2.00000
20 -7.1245 2.00000
21 -6.6938 2.00000
22 -6.3625 2.00002
23 -6.1972 2.00198
24 -5.8719 2.02570
25 -5.8466 1.97054
26 0.1690 0.00000
27 0.3552 0.00000
28 0.5701 0.00000
29 0.6034 0.00000
30 0.8908 0.00000
31 1.0628 0.00000
32 1.1478 0.00000
33 1.3366 0.00000
34 1.5249 0.00000
35 1.5983 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
13.677 -16.757 -0.029 -0.018 0.004 0.036 0.022 -0.005
-16.757 20.562 0.036 0.022 -0.005 -0.046 -0.028 0.006
-0.029 0.036 -10.243 0.020 -0.054 12.651 -0.027 0.072
-0.018 0.022 0.020 -10.237 0.058 -0.027 12.643 -0.078
0.004 -0.005 -0.054 0.058 -10.337 0.072 -0.078 12.777
0.036 -0.046 12.651 -0.027 0.072 -15.544 0.037 -0.097
0.022 -0.028 -0.027 12.643 -0.078 0.037 -15.533 0.105
-0.005 0.006 0.072 -0.078 12.777 -0.097 0.105 -15.713
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.100 0.060 -0.014 0.040 0.024 -0.006
0.583 0.140 0.093 0.057 -0.013 0.018 0.011 -0.003
0.100 0.093 2.285 -0.046 0.111 0.288 -0.029 0.074
0.060 0.057 -0.046 2.287 -0.116 -0.029 0.282 -0.079
-0.014 -0.013 0.111 -0.116 2.478 0.074 -0.080 0.416
0.040 0.018 0.288 -0.029 0.074 0.041 -0.008 0.021
0.024 0.011 -0.029 0.282 -0.080 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.416 0.021 -0.022 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 250.69667 1003.25745 -355.30584 -47.08244 -152.22769 -565.84987
Hartree 994.75787 1400.51317 476.44340 -22.76698 -97.91766 -410.80067
E(xc) -204.40379 -203.42744 -204.53880 -0.12490 -0.15311 -0.33013
Local -1834.26151 -2945.94908 -715.41114 59.81145 243.28406 965.31886
n-local 16.07880 15.88333 16.06220 -0.47665 -0.06315 0.65617
augment 7.94612 6.05638 8.14332 0.70593 0.32015 0.31900
Kinetic 758.46986 713.34131 764.51711 10.04162 6.51189 10.40227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1829205 -2.7918237 -2.5566993 0.1080226 -0.2454970 -0.2843704
in kB -5.0996030 -4.4729966 -4.0962857 0.1730713 -0.3933297 -0.4556119
external PRESSURE = -4.5562951 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.159E+03 0.624E+02 0.480E+02 -.171E+03 -.696E+02 -.158E+01 0.117E+02 0.724E+01 -.345E-03 -.125E-02 0.138E-04
-.503E+02 -.626E+02 0.710E+02 0.367E+02 0.616E+02 -.707E+02 0.136E+02 0.878E+00 -.356E+00 0.140E-03 0.257E-03 0.107E-03
0.652E+02 0.835E+02 -.164E+03 -.636E+02 -.912E+02 0.180E+03 -.161E+01 0.770E+01 -.162E+02 -.425E-03 0.694E-03 0.313E-03
0.687E+02 -.115E+03 0.831E+02 -.468E+02 0.961E+02 -.107E+03 -.219E+02 0.193E+02 0.238E+02 0.311E-03 -.502E-03 0.103E-02
0.867E+02 0.153E+03 0.658E+01 -.888E+02 -.156E+03 -.709E+01 0.213E+01 0.307E+01 0.521E+00 0.342E-03 -.281E-03 -.270E-03
-.157E+03 0.686E+02 0.400E+02 0.161E+03 -.696E+02 -.405E+02 -.384E+01 0.112E+01 0.456E+00 -.180E-03 -.147E-02 0.266E-03
0.689E+02 -.722E+02 -.154E+03 -.700E+02 0.746E+02 0.156E+03 0.106E+01 -.238E+01 -.198E+01 -.181E-03 0.262E-03 0.333E-03
-.490E+02 -.143E+03 0.466E+02 0.497E+02 0.147E+03 -.473E+02 -.694E+00 -.340E+01 0.666E+00 0.116E-04 0.139E-02 -.849E-04
0.233E+01 0.451E+02 -.241E+02 -.194E+01 -.478E+02 0.259E+02 -.389E+00 0.269E+01 -.167E+01 0.532E-05 -.850E-04 -.158E-05
0.395E+02 0.208E+02 0.312E+02 -.418E+02 -.211E+02 -.333E+02 0.229E+01 0.301E+00 0.218E+01 0.138E-05 -.460E-04 -.571E-05
-.275E+02 0.227E+02 0.411E+02 0.286E+02 -.240E+02 -.439E+02 -.111E+01 0.124E+01 0.271E+01 0.593E-04 -.216E-03 -.953E-04
-.428E+02 0.937E+01 -.272E+02 0.450E+02 -.951E+01 0.296E+02 -.220E+01 0.108E+00 -.226E+01 0.113E-03 -.109E-03 0.934E-04
0.434E+02 -.821E+01 -.278E+02 -.463E+02 0.833E+01 0.290E+02 0.293E+01 -.194E+00 -.105E+01 0.110E-03 -.127E-04 -.283E-04
-.191E+02 -.230E+02 -.431E+02 0.211E+02 0.242E+02 0.451E+02 -.210E+01 -.115E+01 -.206E+01 -.101E-03 0.748E-05 -.681E-04
0.174E+02 -.346E+02 0.493E+01 -.199E+02 0.360E+02 -.432E+01 0.266E+01 -.144E+01 -.654E+00 -.324E-04 0.190E-03 0.395E-04
-.146E+02 -.185E+02 0.394E+02 0.154E+02 0.190E+02 -.423E+02 -.815E+00 -.554E+00 0.292E+01 0.185E-04 0.178E-03 -.602E-04
-.318E+02 -.250E+02 -.163E+02 0.340E+02 0.260E+02 0.181E+02 -.225E+01 -.104E+01 -.178E+01 -.230E-04 0.139E-03 -.524E-05
0.559E+02 -.902E+02 0.166E+02 -.601E+02 0.974E+02 -.178E+02 0.410E+01 -.714E+01 0.119E+01 -.121E-04 0.915E-04 0.965E-04
-----------------------------------------------------------------------------------------------
0.966E+01 -.308E+02 -.137E+02 -.142E-13 0.000E+00 -.178E-13 -.965E+01 0.308E+02 0.137E+02 -.189E-03 -.761E-03 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65136 2.59663 4.90112 0.034083 -0.016536 0.018639
5.52306 5.04017 4.23842 0.026868 -0.080211 -0.045808
2.88362 3.47814 6.76700 -0.041476 -0.043297 -0.055071
2.54071 5.82147 5.57260 0.041556 0.031850 -0.080261
3.25080 2.29398 5.69290 0.030075 0.010309 0.013458
5.95455 3.48120 4.46581 0.007291 0.076715 -0.029000
2.46009 5.03948 7.02588 -0.060668 0.046782 0.065988
5.74881 6.64819 3.99867 -0.019763 0.168761 0.022975
3.42704 1.03942 6.46677 -0.003369 -0.033806 0.038132
2.17311 2.15222 4.67794 -0.043160 0.034078 -0.010007
6.47538 2.90425 3.19971 -0.002884 0.002342 -0.056671
6.98876 3.42765 5.53505 -0.000568 -0.034773 0.068711
1.06067 5.13289 7.53746 0.039820 -0.078404 0.093611
3.44421 5.58801 8.00106 -0.043653 0.023287 0.009409
4.47308 7.36579 4.30685 0.153157 -0.031521 -0.038106
6.14215 6.91022 2.58191 -0.027586 -0.040482 -0.020878
6.85052 7.15389 4.87827 -0.063282 -0.028590 0.014839
2.05295 6.65159 5.46317 -0.026441 -0.006506 -0.009959
-----------------------------------------------------------------------------------
total drift: 0.009663 0.013250 0.002778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3228513631 eV
energy without entropy= -90.3472885491 energy(sigma->0) = -90.33099709
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.231 2.984 0.004 4.219
3 1.234 2.979 0.005 4.218
4 1.244 2.951 0.010 4.206
5 0.670 0.957 0.311 1.938
6 0.668 0.961 0.316 1.945
7 0.674 0.962 0.304 1.939
8 0.685 0.976 0.205 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
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): 160.391
User time (sec): 159.543
System time (sec): 0.848
Elapsed time (sec): 160.524
Maximum memory used (kb): 900076.
Average memory used (kb): N/A
Minor page faults: 128787
Major page faults: 0
Voluntary context switches: 3317