./iterations/neb0_image04_iter177_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 04:44:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.251 0.488- 5 1.64 6 1.64
2 0.541 0.499 0.413- 6 1.63 8 1.64
3 0.296 0.351 0.677- 5 1.64 7 1.64
4 0.291 0.591 0.568- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.256 0.508 0.706- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.559 0.661 0.398- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.339 0.106 0.652- 5 1.49
10 0.215 0.219 0.471- 5 1.50
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.344 0.553- 6 1.49
13 0.110 0.517 0.741- 7 1.50
14 0.341 0.555 0.819- 7 1.49
15 0.431 0.732 0.419- 8 1.48
16 0.608 0.692 0.261- 8 1.49
17 0.655 0.711 0.500- 8 1.49
18 0.242 0.667 0.534- 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)
0.466347290 0.250789160 0.487818760
0.541255840 0.498667440 0.413476400
0.296444930 0.351475710 0.676875410
0.290517110 0.590734360 0.567522010
0.326030190 0.230449030 0.570868720
0.592157320 0.346450080 0.442632860
0.255710760 0.507594380 0.706063520
0.558966140 0.661242230 0.398423810
0.339139480 0.106099760 0.651837630
0.215043630 0.219102340 0.471030110
0.648407720 0.290958370 0.316856850
0.691735530 0.343994160 0.553304730
0.110449650 0.517470760 0.741342600
0.341350130 0.555095610 0.818539330
0.431321280 0.732362380 0.418930180
0.608276640 0.691549060 0.261411340
0.655217470 0.711110060 0.500309610
0.241714950 0.667372940 0.533814210
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)
0.46634729 0.25078916 0.48781876
0.54125584 0.49866744 0.41347640
0.29644493 0.35147571 0.67687541
0.29051711 0.59073436 0.56752201
0.32603019 0.23044903 0.57086872
0.59215732 0.34645008 0.44263286
0.25571076 0.50759438 0.70606352
0.55896614 0.66124223 0.39842381
0.33913948 0.10609976 0.65183763
0.21504363 0.21910234 0.47103011
0.64840772 0.29095837 0.31685685
0.69173553 0.34399416 0.55330473
0.11044965 0.51747076 0.74134260
0.34135013 0.55509561 0.81853933
0.43132128 0.73236238 0.41893018
0.60827664 0.69154906 0.26141134
0.65521747 0.71111006 0.50030961
0.24171495 0.66737294 0.53381421
position of ions in cartesian coordinates (Angst):
4.66347290 2.50789160 4.87818760
5.41255840 4.98667440 4.13476400
2.96444930 3.51475710 6.76875410
2.90517110 5.90734360 5.67522010
3.26030190 2.30449030 5.70868720
5.92157320 3.46450080 4.42632860
2.55710760 5.07594380 7.06063520
5.58966140 6.61242230 3.98423810
3.39139480 1.06099760 6.51837630
2.15043630 2.19102340 4.71030110
6.48407720 2.90958370 3.16856850
6.91735530 3.43994160 5.53304730
1.10449650 5.17470760 7.41342600
3.41350130 5.55095610 8.18539330
4.31321280 7.32362380 4.18930180
6.08276640 6.91549060 2.61411340
6.55217470 7.11110060 5.00309610
2.41714950 6.67372940 5.33814210
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1350
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 : 640
total energy-change (2. order) : 0.3634268E+03 (-0.1435590E+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 = 943.09588007
-Hartree energ DENC = -2736.52534161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91869088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00266768
eigenvalues EBANDS = -275.78994556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.42676946 eV
energy without entropy = 363.42410178 energy(sigma->0) = 363.42588023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3624708E+03 (-0.3495668E+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 = 943.09588007
-Hartree energ DENC = -2736.52534161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91869088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00329356
eigenvalues EBANDS = -638.26135675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.95598414 eV
energy without entropy = 0.95269059 energy(sigma->0) = 0.95488629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9698857E+02 (-0.9669187E+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 = 943.09588007
-Hartree energ DENC = -2736.52534161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91869088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02285550
eigenvalues EBANDS = -735.26948572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03258289 eV
energy without entropy = -96.05543839 energy(sigma->0) = -96.04020139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4212392E+01 (-0.4202519E+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 = 943.09588007
-Hartree energ DENC = -2736.52534161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91869088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02768046
eigenvalues EBANDS = -739.48670228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24497449 eV
energy without entropy = -100.27265495 energy(sigma->0) = -100.25420131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7952902E-01 (-0.7949414E-01)
number of electron 50.0000107 magnetization
augmentation part 2.6860021 magnetization
Broyden mixing:
rms(total) = 0.22334E+01 rms(broyden)= 0.22324E+01
rms(prec ) = 0.27472E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2736.52534161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91869088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02747643
eigenvalues EBANDS = -739.56602727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32450351 eV
energy without entropy = -100.35197993 energy(sigma->0) = -100.33366232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) : 0.8701914E+01 (-0.3102480E+01)
number of electron 50.0000092 magnetization
augmentation part 2.1218380 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11644E+01
rms(prec ) = 0.13023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2840.73302218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66300310
PAW double counting = 3114.87866801 -3053.31779452
entropy T*S EENTRO = 0.02557715
eigenvalues EBANDS = -631.87005202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62258920 eV
energy without entropy = -91.64816634 energy(sigma->0) = -91.63111491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8633746E+00 (-0.1777846E+00)
number of electron 50.0000091 magnetization
augmentation part 2.0379872 magnetization
Broyden mixing:
rms(total) = 0.48294E+00 rms(broyden)= 0.48288E+00
rms(prec ) = 0.59332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.1307 1.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2867.72516522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77149740
PAW double counting = 4739.43884864 -4678.00208763
entropy T*S EENTRO = 0.02651035
eigenvalues EBANDS = -605.99984943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75921462 eV
energy without entropy = -90.78572497 energy(sigma->0) = -90.76805140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4091400E+00 (-0.5720051E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0588190 magnetization
Broyden mixing:
rms(total) = 0.16581E+00 rms(broyden)= 0.16578E+00
rms(prec ) = 0.23305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.1652 1.0959 1.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2884.00234220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06468102
PAW double counting = 5480.08070845 -5418.65984486
entropy T*S EENTRO = 0.02494255
eigenvalues EBANDS = -590.58925085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35007461 eV
energy without entropy = -90.37501716 energy(sigma->0) = -90.35838879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9289704E-01 (-0.1237392E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0629439 magnetization
Broyden mixing:
rms(total) = 0.49082E-01 rms(broyden)= 0.49037E-01
rms(prec ) = 0.98483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
2.2736 1.1388 1.1388 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2899.57073914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02980596
PAW double counting = 5771.76379797 -5710.39525142
entropy T*S EENTRO = 0.02665275
eigenvalues EBANDS = -575.84247495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25717757 eV
energy without entropy = -90.28383032 energy(sigma->0) = -90.26606182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1020572E-01 (-0.3381967E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0561330 magnetization
Broyden mixing:
rms(total) = 0.34922E-01 rms(broyden)= 0.34910E-01
rms(prec ) = 0.70218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
2.2239 1.5541 0.8917 1.0523 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2905.58372290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29682532
PAW double counting = 5805.25648410 -5743.90052466
entropy T*S EENTRO = 0.02626958
eigenvalues EBANDS = -570.07333456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24697185 eV
energy without entropy = -90.27324143 energy(sigma->0) = -90.25572838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2175327E-02 (-0.1175121E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0554259 magnetization
Broyden mixing:
rms(total) = 0.26094E-01 rms(broyden)= 0.26044E-01
rms(prec ) = 0.53896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
2.3465 2.3465 1.0561 1.0561 0.8257 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2909.28622329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37855656
PAW double counting = 5781.10135003 -5719.72293478
entropy T*S EENTRO = 0.02478000
eigenvalues EBANDS = -566.47570696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24914718 eV
energy without entropy = -90.27392718 energy(sigma->0) = -90.25740718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1314409E-02 (-0.3993946E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0545214 magnetization
Broyden mixing:
rms(total) = 0.11879E-01 rms(broyden)= 0.11840E-01
rms(prec ) = 0.28816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
2.6101 2.6101 1.1782 1.1782 0.9772 0.7968 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2912.80669273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48153521
PAW double counting = 5772.49966177 -5711.11124146
entropy T*S EENTRO = 0.02598455
eigenvalues EBANDS = -563.07074020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25046159 eV
energy without entropy = -90.27644614 energy(sigma->0) = -90.25912311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4427391E-02 (-0.3236243E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0565260 magnetization
Broyden mixing:
rms(total) = 0.97895E-02 rms(broyden)= 0.97865E-02
rms(prec ) = 0.19210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
2.9706 2.5178 1.6006 1.1285 1.1285 0.9358 0.7741 0.7741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2914.34711039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47890959
PAW double counting = 5751.15637519 -5689.74846519
entropy T*S EENTRO = 0.02543512
eigenvalues EBANDS = -561.55106455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25488898 eV
energy without entropy = -90.28032409 energy(sigma->0) = -90.26336735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3324409E-02 (-0.7382941E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0558605 magnetization
Broyden mixing:
rms(total) = 0.47518E-02 rms(broyden)= 0.47454E-02
rms(prec ) = 0.10766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
4.6233 2.6557 2.1747 1.1386 1.1386 1.1123 0.9503 0.7729 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2915.80855768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51322494
PAW double counting = 5752.85250821 -5691.44534689
entropy T*S EENTRO = 0.02573657
eigenvalues EBANDS = -560.12680980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25821339 eV
energy without entropy = -90.28394996 energy(sigma->0) = -90.26679224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3400517E-02 (-0.7911829E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0547287 magnetization
Broyden mixing:
rms(total) = 0.33422E-02 rms(broyden)= 0.33402E-02
rms(prec ) = 0.60451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
4.9816 2.6577 2.2915 1.1545 1.1545 1.0767 1.0767 0.9549 0.7707 0.7707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.61387085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51633746
PAW double counting = 5750.08814147 -5688.68150174
entropy T*S EENTRO = 0.02563474
eigenvalues EBANDS = -559.32738627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26161390 eV
energy without entropy = -90.28724865 energy(sigma->0) = -90.27015882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1716472E-02 (-0.1820867E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0551914 magnetization
Broyden mixing:
rms(total) = 0.18631E-02 rms(broyden)= 0.18612E-02
rms(prec ) = 0.38593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
6.0619 2.8881 2.4775 1.8769 1.1466 1.1466 0.7760 0.7760 1.0527 1.0527
0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.69742395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51206829
PAW double counting = 5750.05861470 -5688.65076924
entropy T*S EENTRO = 0.02575417
eigenvalues EBANDS = -559.24260562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26333038 eV
energy without entropy = -90.28908455 energy(sigma->0) = -90.27191510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1426886E-02 (-0.2595924E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0557656 magnetization
Broyden mixing:
rms(total) = 0.22711E-02 rms(broyden)= 0.22695E-02
rms(prec ) = 0.30850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
6.0767 2.8546 2.4738 1.9728 1.0833 1.0833 1.0329 1.0329 0.9152 0.7752
0.7752 0.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.65206384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50311759
PAW double counting = 5749.53137876 -5688.12331483
entropy T*S EENTRO = 0.02564135
eigenvalues EBANDS = -559.28054756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26475726 eV
energy without entropy = -90.29039862 energy(sigma->0) = -90.27330438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2612063E-03 (-0.5741043E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0554055 magnetization
Broyden mixing:
rms(total) = 0.10019E-02 rms(broyden)= 0.10008E-02
rms(prec ) = 0.15268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
6.8694 3.5649 2.5089 2.5089 1.1863 1.1863 1.2433 1.2433 0.7773 0.7773
1.0356 0.8494 0.7525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.68973618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50487186
PAW double counting = 5750.93197731 -5689.52478185
entropy T*S EENTRO = 0.02562375
eigenvalues EBANDS = -559.24400463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26501847 eV
energy without entropy = -90.29064222 energy(sigma->0) = -90.27355972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3114320E-03 (-0.9589765E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0551418 magnetization
Broyden mixing:
rms(total) = 0.17130E-02 rms(broyden)= 0.17120E-02
rms(prec ) = 0.22208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
6.9989 3.8177 2.4848 2.4848 1.4640 1.1286 1.1286 1.0662 1.0662 0.8890
0.7755 0.7755 0.6812 0.6812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.68839302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50416515
PAW double counting = 5751.81203735 -5690.40499743
entropy T*S EENTRO = 0.02562833
eigenvalues EBANDS = -559.24480155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26532990 eV
energy without entropy = -90.29095823 energy(sigma->0) = -90.27387268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2235541E-04 (-0.4821241E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0551478 magnetization
Broyden mixing:
rms(total) = 0.12286E-02 rms(broyden)= 0.12285E-02
rms(prec ) = 0.15695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
7.2315 3.8203 2.5006 2.5006 1.5404 1.1304 1.1304 1.1668 1.1668 0.7762
0.7762 1.1616 1.0319 0.8809 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.69640238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50484917
PAW double counting = 5751.87004099 -5690.46306460
entropy T*S EENTRO = 0.02564346
eigenvalues EBANDS = -559.23745016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26535226 eV
energy without entropy = -90.29099572 energy(sigma->0) = -90.27390008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.7185109E-04 (-0.5653228E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0553327 magnetization
Broyden mixing:
rms(total) = 0.74764E-03 rms(broyden)= 0.74572E-03
rms(prec ) = 0.97275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
7.5680 4.3962 2.5782 2.5782 1.7840 1.7026 1.0356 1.0356 1.1228 1.1228
0.7765 0.7765 0.9588 0.9588 0.8739 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.66818337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50371568
PAW double counting = 5750.57427131 -5689.16707203
entropy T*S EENTRO = 0.02564424
eigenvalues EBANDS = -559.26483121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26542411 eV
energy without entropy = -90.29106835 energy(sigma->0) = -90.27397219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2499741E-04 (-0.5704818E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0553409 magnetization
Broyden mixing:
rms(total) = 0.56091E-03 rms(broyden)= 0.56087E-03
rms(prec ) = 0.70332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
7.6653 4.5117 2.6593 2.3265 2.1573 1.4851 0.9588 0.9588 1.1254 1.1254
0.7766 0.7766 1.0263 1.0263 0.9477 0.9477 0.7324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.67258915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50406993
PAW double counting = 5750.56805741 -5689.16094168
entropy T*S EENTRO = 0.02565076
eigenvalues EBANDS = -559.26072764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26544910 eV
energy without entropy = -90.29109986 energy(sigma->0) = -90.27399936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6374666E-05 (-0.2193019E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0553409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.09588007
-Hartree energ DENC = -2916.67360412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50415550
PAW double counting = 5750.59198244 -5689.18484897
entropy T*S EENTRO = 0.02565619
eigenvalues EBANDS = -559.25982779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26545548 eV
energy without entropy = -90.29111167 energy(sigma->0) = -90.27400754
--------------------------------------------------------------------------------------------------------
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 -79.6263 2 -79.6084 3 -79.6019 4 -79.5352 5 -93.0699
6 -93.0706 7 -92.9409 8 -92.5998 9 -39.5675 10 -39.5843
11 -39.6217 12 -39.6390 13 -39.4643 14 -39.3910 15 -39.6282
16 -39.5652 17 -39.5785 18 -43.9641
E-fermi : -5.6889 XC(G=0): -2.6516 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1600 2.00000
2 -23.8953 2.00000
3 -23.5940 2.00000
4 -23.2700 2.00000
5 -14.0914 2.00000
6 -13.4369 2.00000
7 -12.5845 2.00000
8 -11.5302 2.00000
9 -10.4329 2.00000
10 -9.8302 2.00000
11 -9.3311 2.00000
12 -9.2644 2.00000
13 -8.8250 2.00000
14 -8.7154 2.00000
15 -8.3687 2.00000
16 -8.0572 2.00000
17 -7.8153 2.00000
18 -7.2459 2.00000
19 -7.1852 2.00000
20 -7.0108 2.00000
21 -6.6989 2.00000
22 -6.3675 2.00002
23 -6.1784 2.00292
24 -5.8937 2.05486
25 -5.8348 1.93919
26 -0.0519 0.00000
27 0.2127 0.00000
28 0.5125 0.00000
29 0.6558 0.00000
30 0.9413 0.00000
31 1.1843 0.00000
32 1.4029 0.00000
33 1.5225 0.00000
34 1.6033 0.00000
35 1.7912 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1605 2.00000
2 -23.8957 2.00000
3 -23.5944 2.00000
4 -23.2706 2.00000
5 -14.0916 2.00000
6 -13.4372 2.00000
7 -12.5849 2.00000
8 -11.5310 2.00000
9 -10.4318 2.00000
10 -9.8307 2.00000
11 -9.3345 2.00000
12 -9.2642 2.00000
13 -8.8245 2.00000
14 -8.7149 2.00000
15 -8.3691 2.00000
16 -8.0583 2.00000
17 -7.8161 2.00000
18 -7.2459 2.00000
19 -7.1857 2.00000
20 -7.0128 2.00000
21 -6.6995 2.00000
22 -6.3697 2.00002
23 -6.1792 2.00287
24 -5.8899 2.05120
25 -5.8406 1.95717
26 0.1336 0.00000
27 0.2737 0.00000
28 0.4975 0.00000
29 0.5845 0.00000
30 0.8817 0.00000
31 1.0180 0.00000
32 1.3245 0.00000
33 1.4158 0.00000
34 1.6210 0.00000
35 1.7158 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1604 2.00000
2 -23.8956 2.00000
3 -23.5945 2.00000
4 -23.2707 2.00000
5 -14.0911 2.00000
6 -13.4372 2.00000
7 -12.5864 2.00000
8 -11.5309 2.00000
9 -10.4282 2.00000
10 -9.8330 2.00000
11 -9.3339 2.00000
12 -9.2678 2.00000
13 -8.8249 2.00000
14 -8.7103 2.00000
15 -8.3704 2.00000
16 -8.0594 2.00000
17 -7.8195 2.00000
18 -7.2432 2.00000
19 -7.1866 2.00000
20 -7.0122 2.00000
21 -6.6989 2.00000
22 -6.3644 2.00002
23 -6.1823 2.00268
24 -5.8950 2.05597
25 -5.8317 1.92917
26 0.0118 0.00000
27 0.2762 0.00000
28 0.4884 0.00000
29 0.6802 0.00000
30 0.9159 0.00000
31 1.0522 0.00000
32 1.1589 0.00000
33 1.5729 0.00000
34 1.6924 0.00000
35 1.7748 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1605 2.00000
2 -23.8957 2.00000
3 -23.5944 2.00000
4 -23.2707 2.00000
5 -14.0917 2.00000
6 -13.4372 2.00000
7 -12.5849 2.00000
8 -11.5309 2.00000
9 -10.4329 2.00000
10 -9.8307 2.00000
11 -9.3314 2.00000
12 -9.2652 2.00000
13 -8.8251 2.00000
14 -8.7159 2.00000
15 -8.3687 2.00000
16 -8.0590 2.00000
17 -7.8156 2.00000
18 -7.2463 2.00000
19 -7.1859 2.00000
20 -7.0118 2.00000
21 -6.6997 2.00000
22 -6.3677 2.00002
23 -6.1794 2.00286
24 -5.8940 2.05512
25 -5.8362 1.94384
26 0.0048 0.00000
27 0.2359 0.00000
28 0.5627 0.00000
29 0.6983 0.00000
30 0.7419 0.00000
31 1.2563 0.00000
32 1.3235 0.00000
33 1.4624 0.00000
34 1.5934 0.00000
35 1.6916 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1603 2.00000
2 -23.8957 2.00000
3 -23.5944 2.00000
4 -23.2707 2.00000
5 -14.0911 2.00000
6 -13.4372 2.00000
7 -12.5864 2.00000
8 -11.5310 2.00000
9 -10.4267 2.00000
10 -9.8332 2.00000
11 -9.3368 2.00000
12 -9.2671 2.00000
13 -8.8240 2.00000
14 -8.7090 2.00000
15 -8.3703 2.00000
16 -8.0598 2.00000
17 -7.8198 2.00000
18 -7.2427 2.00000
19 -7.1865 2.00000
20 -7.0135 2.00000
21 -6.6987 2.00000
22 -6.3660 2.00002
23 -6.1824 2.00268
24 -5.8905 2.05184
25 -5.8365 1.94462
26 0.1912 0.00000
27 0.3253 0.00000
28 0.5265 0.00000
29 0.5987 0.00000
30 0.8230 0.00000
31 1.0515 0.00000
32 1.1973 0.00000
33 1.3840 0.00000
34 1.4463 0.00000
35 1.7158 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1604 2.00000
2 -23.8957 2.00000
3 -23.5944 2.00000
4 -23.2708 2.00000
5 -14.0911 2.00000
6 -13.4372 2.00000
7 -12.5864 2.00000
8 -11.5309 2.00000
9 -10.4278 2.00000
10 -9.8332 2.00000
11 -9.3337 2.00000
12 -9.2682 2.00000
13 -8.8246 2.00000
14 -8.7101 2.00000
15 -8.3698 2.00000
16 -8.0606 2.00000
17 -7.8193 2.00000
18 -7.2429 2.00000
19 -7.1862 2.00000
20 -7.0123 2.00000
21 -6.6987 2.00000
22 -6.3640 2.00002
23 -6.1829 2.00265
24 -5.8946 2.05566
25 -5.8326 1.93217
26 0.0306 0.00000
27 0.3091 0.00000
28 0.5503 0.00000
29 0.6895 0.00000
30 0.8835 0.00000
31 0.9927 0.00000
32 1.3201 0.00000
33 1.4619 0.00000
34 1.5330 0.00000
35 1.6383 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1605 2.00000
2 -23.8958 2.00000
3 -23.5942 2.00000
4 -23.2707 2.00000
5 -14.0917 2.00000
6 -13.4372 2.00000
7 -12.5850 2.00000
8 -11.5311 2.00000
9 -10.4314 2.00000
10 -9.8310 2.00000
11 -9.3344 2.00000
12 -9.2646 2.00000
13 -8.8241 2.00000
14 -8.7146 2.00000
15 -8.3687 2.00000
16 -8.0594 2.00000
17 -7.8159 2.00000
18 -7.2455 2.00000
19 -7.1856 2.00000
20 -7.0131 2.00000
21 -6.6993 2.00000
22 -6.3692 2.00002
23 -6.1794 2.00286
24 -5.8893 2.05065
25 -5.8414 1.95953
26 0.1262 0.00000
27 0.3112 0.00000
28 0.5567 0.00000
29 0.7046 0.00000
30 0.8979 0.00000
31 0.9928 0.00000
32 1.2348 0.00000
33 1.3626 0.00000
34 1.5160 0.00000
35 1.6297 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1600 2.00000
2 -23.8953 2.00000
3 -23.5940 2.00000
4 -23.2703 2.00000
5 -14.0910 2.00000
6 -13.4369 2.00000
7 -12.5862 2.00000
8 -11.5307 2.00000
9 -10.4263 2.00000
10 -9.8331 2.00000
11 -9.3364 2.00000
12 -9.2672 2.00000
13 -8.8233 2.00000
14 -8.7086 2.00000
15 -8.3694 2.00000
16 -8.0606 2.00000
17 -7.8193 2.00000
18 -7.2417 2.00000
19 -7.1854 2.00000
20 -7.0130 2.00000
21 -6.6979 2.00000
22 -6.3650 2.00002
23 -6.1826 2.00267
24 -5.8896 2.05090
25 -5.8368 1.94579
26 0.1750 0.00000
27 0.3535 0.00000
28 0.5786 0.00000
29 0.6283 0.00000
30 0.8964 0.00000
31 1.1069 0.00000
32 1.1960 0.00000
33 1.3453 0.00000
34 1.4738 0.00000
35 1.6163 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.751 -0.036 -0.018 0.007 0.046 0.023 -0.009
-16.751 20.553 0.046 0.023 -0.009 -0.058 -0.029 0.011
-0.036 0.046 -10.242 0.019 -0.050 12.650 -0.026 0.066
-0.018 0.023 0.019 -10.237 0.059 -0.026 12.643 -0.079
0.007 -0.009 -0.050 0.059 -10.327 0.066 -0.079 12.764
0.046 -0.058 12.650 -0.026 0.066 -15.543 0.035 -0.089
0.023 -0.029 -0.026 12.643 -0.079 0.035 -15.533 0.107
-0.009 0.011 0.066 -0.079 12.764 -0.089 0.107 -15.696
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.125 0.062 -0.024 0.050 0.025 -0.010
0.574 0.139 0.118 0.058 -0.023 0.023 0.012 -0.004
0.125 0.118 2.280 -0.041 0.101 0.288 -0.027 0.068
0.062 0.058 -0.041 2.280 -0.117 -0.027 0.282 -0.082
-0.024 -0.023 0.101 -0.117 2.455 0.068 -0.082 0.406
0.050 0.023 0.288 -0.027 0.068 0.041 -0.008 0.020
0.025 0.012 -0.027 0.282 -0.082 -0.008 0.041 -0.023
-0.010 -0.004 0.068 -0.082 0.406 0.020 -0.023 0.076
------------------------ 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 133.19347 1069.96465 -260.06436 -37.58853 -150.80390 -626.48635
Hartree 888.43995 1468.99379 559.25468 -17.11951 -88.93557 -457.89305
E(xc) -204.39262 -203.46937 -204.53064 -0.07886 -0.23416 -0.34850
Local -1609.70223 -3083.55969 -891.71475 45.84351 229.26659 1074.58991
n-local 15.35427 15.65324 16.79873 -0.91928 0.05800 0.46862
augment 7.94094 6.25222 7.97660 0.68218 0.56272 0.23182
Kinetic 759.01410 715.91512 761.58679 9.19441 10.21257 9.01599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6190613 -2.7169832 -3.1599005 0.0139283 0.1262361 -0.4215588
in kB -4.1962006 -4.3530889 -5.0627210 0.0223156 0.2022526 -0.6754120
external PRESSURE = -4.5373368 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.172E+03 0.632E+02 0.514E+02 -.187E+03 -.706E+02 -.289E+01 0.149E+02 0.738E+01 0.845E-03 -.178E-02 -.791E-03
-.517E+02 -.532E+02 0.954E+02 0.377E+02 0.513E+02 -.984E+02 0.140E+02 0.178E+01 0.298E+01 0.176E-02 -.104E-02 0.281E-03
0.678E+02 0.817E+02 -.163E+03 -.653E+02 -.886E+02 0.179E+03 -.243E+01 0.685E+01 -.154E+02 0.131E-04 -.188E-02 -.930E-03
0.552E+02 -.129E+03 0.435E+02 -.273E+02 0.112E+03 -.569E+02 -.280E+02 0.162E+02 0.134E+02 -.162E-05 0.157E-03 -.462E-03
0.936E+02 0.150E+03 0.415E+01 -.958E+02 -.153E+03 -.421E+01 0.224E+01 0.272E+01 0.471E-02 0.177E-02 -.134E-02 -.172E-02
-.162E+03 0.656E+02 0.395E+02 0.165E+03 -.665E+02 -.399E+02 -.389E+01 0.765E+00 0.404E+00 -.184E-03 -.333E-02 0.697E-03
0.854E+02 -.705E+02 -.153E+03 -.868E+02 0.726E+02 0.155E+03 0.126E+01 -.188E+01 -.238E+01 -.191E-03 0.175E-03 0.361E-03
-.528E+02 -.145E+03 0.487E+02 0.535E+02 0.149E+03 -.492E+02 -.589E+00 -.405E+01 0.426E+00 0.526E-03 0.211E-02 -.239E-03
0.416E+01 0.444E+02 -.253E+02 -.388E+01 -.470E+02 0.270E+02 -.288E+00 0.263E+01 -.174E+01 0.732E-04 -.200E-04 -.216E-03
0.411E+02 0.195E+02 0.299E+02 -.434E+02 -.197E+02 -.319E+02 0.229E+01 0.240E+00 0.208E+01 0.177E-03 -.148E-03 0.216E-05
-.292E+02 0.222E+02 0.408E+02 0.304E+02 -.234E+02 -.435E+02 -.120E+01 0.118E+01 0.271E+01 -.428E-04 -.204E-03 0.237E-03
-.438E+02 0.795E+01 -.280E+02 0.460E+02 -.794E+01 0.304E+02 -.209E+01 0.785E-01 -.235E+01 -.113E-03 -.202E-03 -.194E-03
0.458E+02 -.877E+01 -.230E+02 -.487E+02 0.895E+01 0.237E+02 0.300E+01 -.192E+00 -.743E+00 -.211E-03 -.278E-04 0.721E-04
-.149E+02 -.203E+02 -.457E+02 0.167E+02 0.213E+02 0.480E+02 -.182E+01 -.100E+01 -.238E+01 0.100E-03 0.956E-04 0.150E-03
0.178E+02 -.365E+02 0.108E+02 -.207E+02 0.381E+02 -.104E+02 0.273E+01 -.152E+01 -.487E+00 0.206E-03 0.265E-03 -.527E-04
-.174E+02 -.198E+02 0.389E+02 0.185E+02 0.205E+02 -.418E+02 -.101E+01 -.641E+00 0.288E+01 0.278E-04 0.186E-03 0.891E-04
-.317E+02 -.261E+02 -.200E+02 0.339E+02 0.272E+02 0.222E+02 -.199E+01 -.106E+01 -.214E+01 -.105E-03 0.120E-03 -.140E-03
0.574E+02 -.849E+02 0.351E+02 -.615E+02 0.913E+02 -.380E+02 0.402E+01 -.660E+01 0.311E+01 -.181E-03 0.503E-03 -.193E-03
-----------------------------------------------------------------------------------------------
0.166E+02 -.304E+02 -.775E+01 0.639E-13 -.142E-13 0.142E-13 -.166E+02 0.304E+02 0.776E+01 0.446E-02 -.636E-02 -.305E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66347 2.50789 4.87819 -0.008395 0.109809 -0.006879
5.41256 4.98667 4.13476 0.021208 -0.065741 -0.006764
2.96445 3.51476 6.76875 0.005392 -0.029682 0.030965
2.90517 5.90734 5.67522 -0.071481 0.011940 0.041812
3.26030 2.30449 5.70869 0.025171 -0.128007 -0.062925
5.92157 3.46450 4.42633 -0.183149 -0.114080 0.023353
2.55711 5.07594 7.06064 -0.127084 0.179443 -0.003901
5.58966 6.61242 3.98424 0.117699 0.036705 0.016522
3.39139 1.06100 6.51838 -0.006419 0.004912 -0.057224
2.15044 2.19102 4.71030 0.069330 0.044318 0.083528
6.48408 2.90958 3.16857 0.019359 -0.063677 -0.016947
6.91736 3.43994 5.53305 0.064383 0.087085 0.008340
1.10450 5.17471 7.41343 0.106937 -0.015998 -0.054587
3.41350 5.55096 8.18539 -0.042475 -0.039640 -0.058915
4.31321 7.32362 4.18930 -0.156115 0.074786 -0.097974
6.08277 6.91549 2.61411 0.099907 0.014307 -0.083171
6.55217 7.11110 5.00310 0.129355 0.021023 0.038281
2.41715 6.67373 5.33814 -0.063623 -0.127502 0.206487
-----------------------------------------------------------------------------------
total drift: -0.003435 -0.007511 0.009706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2654554795 eV
energy without entropy= -90.2911116693 energy(sigma->0) = -90.27400754
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.214
2 1.231 2.984 0.004 4.220
3 1.234 2.982 0.005 4.220
4 1.240 2.959 0.010 4.209
5 0.669 0.953 0.309 1.932
6 0.669 0.958 0.312 1.940
7 0.671 0.957 0.302 1.930
8 0.687 0.985 0.208 1.880
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.057
User time (sec): 161.201
System time (sec): 0.856
Elapsed time (sec): 162.236
Maximum memory used (kb): 883252.
Average memory used (kb): N/A
Minor page faults: 113381
Major page faults: 0
Voluntary context switches: 3986