iterations/neb0_image01_iter105_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:22:32
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 0.467 0.243 0.473- 5 1.64 6 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.65
3 0.331 0.380 0.660- 5 1.64 7 1.65
4 0.268 0.644 0.622- 18 0.98 7 1.65
5 0.328 0.250 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.531 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.255 0.326- 6 1.48
12 0.684 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.338 0.545 0.849- 7 1.49
15 0.390 0.672 0.341- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.696 0.618- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467201050 0.243046910 0.473421060
0.552657970 0.475642080 0.365093290
0.331429540 0.379909940 0.660280390
0.267885310 0.643818760 0.621640440
0.328024490 0.249549140 0.560475450
0.598292800 0.332173150 0.430202960
0.262469160 0.515133660 0.724495220
0.531494910 0.638718230 0.371881340
0.320289700 0.126004750 0.642925050
0.213380810 0.259334290 0.465772030
0.670814650 0.255305640 0.325996070
0.683546140 0.356831420 0.550254250
0.117691970 0.490067130 0.747923980
0.338003320 0.545423830 0.849389550
0.389889650 0.672337600 0.341370040
0.621879140 0.704281640 0.272951140
0.564208520 0.689305870 0.509457700
0.350927010 0.695633900 0.617528040
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)
0.46720105 0.24304691 0.47342106
0.55265797 0.47564208 0.36509329
0.33142954 0.37990994 0.66028039
0.26788531 0.64381876 0.62164044
0.32802449 0.24954914 0.56047545
0.59829280 0.33217315 0.43020296
0.26246916 0.51513366 0.72449522
0.53149491 0.63871823 0.37188134
0.32028970 0.12600475 0.64292505
0.21338081 0.25933429 0.46577203
0.67081465 0.25530564 0.32599607
0.68354614 0.35683142 0.55025425
0.11769197 0.49006713 0.74792398
0.33800332 0.54542383 0.84938955
0.38988965 0.67233760 0.34137004
0.62187914 0.70428164 0.27295114
0.56420852 0.68930587 0.50945770
0.35092701 0.69563390 0.61752804
position of ions in cartesian coordinates (Angst):
4.67201050 2.43046910 4.73421060
5.52657970 4.75642080 3.65093290
3.31429540 3.79909940 6.60280390
2.67885310 6.43818760 6.21640440
3.28024490 2.49549140 5.60475450
5.98292800 3.32173150 4.30202960
2.62469160 5.15133660 7.24495220
5.31494910 6.38718230 3.71881340
3.20289700 1.26004750 6.42925050
2.13380810 2.59334290 4.65772030
6.70814650 2.55305640 3.25996070
6.83546140 3.56831420 5.50254250
1.17691970 4.90067130 7.47923980
3.38003320 5.45423830 8.49389550
3.89889650 6.72337600 3.41370040
6.21879140 7.04281640 2.72951140
5.64208520 6.89305870 5.09457700
3.50927010 6.95633900 6.17528040
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4065 (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) : 0.3661194E+03 (-0.1429486E+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 = 867.02416802
-Hartree energ DENC = -2662.11682080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84713552
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00598306
eigenvalues EBANDS = -271.35395622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.11936145 eV
energy without entropy = 366.12534451 energy(sigma->0) = 366.12135580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3627375E+03 (-0.3494155E+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 = 867.02416802
-Hartree energ DENC = -2662.11682080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84713552
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00272045
eigenvalues EBANDS = -634.10013576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.38188541 eV
energy without entropy = 3.37916497 energy(sigma->0) = 3.38097860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9903510E+02 (-0.9869105E+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 = 867.02416802
-Hartree energ DENC = -2662.11682080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84713552
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054788
eigenvalues EBANDS = -733.15306744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65321883 eV
energy without entropy = -95.67376671 energy(sigma->0) = -95.66006812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4516160E+01 (-0.4506524E+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 = 867.02416802
-Hartree energ DENC = -2662.11682080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84713552
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02690635
eigenvalues EBANDS = -737.67558621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16937913 eV
energy without entropy = -100.19628548 energy(sigma->0) = -100.17834791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9060131E-01 (-0.9054815E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6685020 magnetization
Broyden mixing:
rms(total) = 0.22184E+01 rms(broyden)= 0.22174E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2662.11682080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84713552
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02645483
eigenvalues EBANDS = -737.76573600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25998044 eV
energy without entropy = -100.28643527 energy(sigma->0) = -100.26879872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8585061E+01 (-0.3104759E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1047701 magnetization
Broyden mixing:
rms(total) = 0.11654E+01 rms(broyden)= 0.11650E+01
rms(prec ) = 0.12982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2764.83386428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59514672
PAW double counting = 3102.16990207 -3040.57700123
entropy T*S EENTRO = 0.01821464
eigenvalues EBANDS = -631.70663663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67491951 eV
energy without entropy = -91.69313415 energy(sigma->0) = -91.68099105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8071104E+00 (-0.1813754E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0194078 magnetization
Broyden mixing:
rms(total) = 0.48366E+00 rms(broyden)= 0.48359E+00
rms(prec ) = 0.58950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1368 1.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2790.72218189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66544280
PAW double counting = 4716.69840003 -4655.21100577
entropy T*S EENTRO = 0.01680705
eigenvalues EBANDS = -606.97459051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86780908 eV
energy without entropy = -90.88461612 energy(sigma->0) = -90.87341143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789286E+00 (-0.5595589E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0425217 magnetization
Broyden mixing:
rms(total) = 0.16694E+00 rms(broyden)= 0.16693E+00
rms(prec ) = 0.22700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2067 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2805.73493134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90849621
PAW double counting = 5434.56889482 -5373.08317670
entropy T*S EENTRO = 0.01629522
eigenvalues EBANDS = -592.82377786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48888043 eV
energy without entropy = -90.50517565 energy(sigma->0) = -90.49431217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8381543E-01 (-0.1347553E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0456004 magnetization
Broyden mixing:
rms(total) = 0.42716E-01 rms(broyden)= 0.42693E-01
rms(prec ) = 0.84563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.3703 1.1071 1.1071 1.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2821.69569813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93604482
PAW double counting = 5742.03337313 -5680.60332520
entropy T*S EENTRO = 0.01599567
eigenvalues EBANDS = -577.75077450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40506500 eV
energy without entropy = -90.42106067 energy(sigma->0) = -90.41039689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5243921E-02 (-0.4515594E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0347317 magnetization
Broyden mixing:
rms(total) = 0.31454E-01 rms(broyden)= 0.31441E-01
rms(prec ) = 0.53565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
2.2841 2.2841 0.9084 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2830.31313639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29813773
PAW double counting = 5777.08751232 -5715.67131361
entropy T*S EENTRO = 0.01570232
eigenvalues EBANDS = -569.47604267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39982108 eV
energy without entropy = -90.41552340 energy(sigma->0) = -90.40505518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3855405E-02 (-0.6576505E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0368208 magnetization
Broyden mixing:
rms(total) = 0.14182E-01 rms(broyden)= 0.14180E-01
rms(prec ) = 0.32409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
2.6827 1.9427 1.0370 1.1608 1.2338 1.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2831.39923558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25472399
PAW double counting = 5725.96478459 -5664.51672337
entropy T*S EENTRO = 0.01555587
eigenvalues EBANDS = -568.38210119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40367648 eV
energy without entropy = -90.41923235 energy(sigma->0) = -90.40886177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3551854E-02 (-0.6930758E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0412737 magnetization
Broyden mixing:
rms(total) = 0.12711E-01 rms(broyden)= 0.12701E-01
rms(prec ) = 0.22806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
2.6575 2.5790 0.9522 1.1276 1.1276 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2833.77119525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32299145
PAW double counting = 5722.98694576 -5661.52524891
entropy T*S EENTRO = 0.01542515
eigenvalues EBANDS = -566.09546575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40722834 eV
energy without entropy = -90.42265349 energy(sigma->0) = -90.41237005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2698441E-02 (-0.1410298E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0402612 magnetization
Broyden mixing:
rms(total) = 0.76074E-02 rms(broyden)= 0.76064E-02
rms(prec ) = 0.14557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
3.3823 2.5121 2.0837 0.9303 1.0889 1.0889 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2834.63905599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30905631
PAW double counting = 5703.79629459 -5642.33197116
entropy T*S EENTRO = 0.01541812
eigenvalues EBANDS = -565.21898786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40992678 eV
energy without entropy = -90.42534489 energy(sigma->0) = -90.41506615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2929491E-02 (-0.1381670E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0387905 magnetization
Broyden mixing:
rms(total) = 0.57432E-02 rms(broyden)= 0.57398E-02
rms(prec ) = 0.91396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
4.3911 2.5132 2.3235 1.1381 1.1381 1.0690 0.9013 0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.07506990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34480666
PAW double counting = 5714.63482049 -5653.17157418
entropy T*S EENTRO = 0.01536416
eigenvalues EBANDS = -563.82052271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41285627 eV
energy without entropy = -90.42822043 energy(sigma->0) = -90.41797765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2076985E-02 (-0.3828241E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0377386 magnetization
Broyden mixing:
rms(total) = 0.44530E-02 rms(broyden)= 0.44517E-02
rms(prec ) = 0.65568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
5.1214 2.6509 2.3636 1.0727 1.0727 1.4118 1.0699 1.0699 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.57924431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35758496
PAW double counting = 5719.07277956 -5657.61245373
entropy T*S EENTRO = 0.01532343
eigenvalues EBANDS = -563.32824237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41493325 eV
energy without entropy = -90.43025668 energy(sigma->0) = -90.42004106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1328845E-02 (-0.7034698E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0395098 magnetization
Broyden mixing:
rms(total) = 0.34024E-02 rms(broyden)= 0.33984E-02
rms(prec ) = 0.47654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
5.8937 3.0315 2.6284 1.7730 1.0215 1.0215 1.1454 1.1454 1.1114 0.9669
0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.54222272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34540091
PAW double counting = 5714.25339484 -5652.78896226
entropy T*S EENTRO = 0.01530710
eigenvalues EBANDS = -563.35849918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41626210 eV
energy without entropy = -90.43156920 energy(sigma->0) = -90.42136447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8099149E-03 (-0.1711984E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0395313 magnetization
Broyden mixing:
rms(total) = 0.20088E-02 rms(broyden)= 0.20082E-02
rms(prec ) = 0.25702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
6.4593 3.0512 2.4628 2.0809 1.0053 1.0053 1.1310 1.1310 1.0272 1.0272
0.9581 0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.59866050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34424710
PAW double counting = 5715.96888265 -5654.50455119
entropy T*S EENTRO = 0.01531899
eigenvalues EBANDS = -563.30162828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41707201 eV
energy without entropy = -90.43239101 energy(sigma->0) = -90.42217834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1627799E-03 (-0.3774288E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0395052 magnetization
Broyden mixing:
rms(total) = 0.13074E-02 rms(broyden)= 0.13071E-02
rms(prec ) = 0.17350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
6.6196 3.3542 2.5668 2.5668 1.6860 1.0150 1.0150 1.1473 1.1473 1.0651
1.0651 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.54768862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34102647
PAW double counting = 5715.26651652 -5653.80176379
entropy T*S EENTRO = 0.01531485
eigenvalues EBANDS = -563.34995943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41723479 eV
energy without entropy = -90.43254965 energy(sigma->0) = -90.42233974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2477582E-03 (-0.6323726E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0390095 magnetization
Broyden mixing:
rms(total) = 0.62054E-03 rms(broyden)= 0.61951E-03
rms(prec ) = 0.80959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.2742 4.0326 2.6422 2.3284 1.6793 0.9972 0.9972 1.1039 1.1039 1.0682
1.0682 0.9349 0.8765 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.56850816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34261289
PAW double counting = 5717.46489618 -5656.00070116
entropy T*S EENTRO = 0.01531063
eigenvalues EBANDS = -563.33041216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41748255 eV
energy without entropy = -90.43279319 energy(sigma->0) = -90.42258610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1453074E-04 (-0.4802207E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0389881 magnetization
Broyden mixing:
rms(total) = 0.63191E-03 rms(broyden)= 0.63181E-03
rms(prec ) = 0.79047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
7.3716 4.0892 2.6613 2.2116 1.9529 1.0627 1.0627 1.1054 1.1054 1.1518
1.1518 0.9671 0.9671 0.9395 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.56709291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34257412
PAW double counting = 5717.39980173 -5655.93567897
entropy T*S EENTRO = 0.01531150
eigenvalues EBANDS = -563.33173176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41749708 eV
energy without entropy = -90.43280858 energy(sigma->0) = -90.42260091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.3698297E-04 (-0.5867110E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0390322 magnetization
Broyden mixing:
rms(total) = 0.38337E-03 rms(broyden)= 0.38322E-03
rms(prec ) = 0.49215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.6965 4.6264 2.7207 2.7207 2.0564 1.4252 1.0208 1.0208 1.1256 1.1256
1.1287 1.1287 0.9123 0.9123 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.56422670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34271803
PAW double counting = 5716.70089823 -5655.23689352
entropy T*S EENTRO = 0.01531287
eigenvalues EBANDS = -563.33466218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41753406 eV
energy without entropy = -90.43284693 energy(sigma->0) = -90.42263835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1885523E-04 (-0.4151101E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0390884 magnetization
Broyden mixing:
rms(total) = 0.24082E-03 rms(broyden)= 0.24072E-03
rms(prec ) = 0.30254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
7.7730 4.6852 2.7475 2.7475 2.1039 1.7107 1.0151 1.0151 1.0725 1.0725
1.0990 1.0990 0.9141 0.9141 0.8923 0.8923 0.7244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.55111222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34205770
PAW double counting = 5716.13380198 -5654.66971096
entropy T*S EENTRO = 0.01531147
eigenvalues EBANDS = -563.34722010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41755292 eV
energy without entropy = -90.43286439 energy(sigma->0) = -90.42265674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2527534E-05 (-0.2011492E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0390884 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.02416802
-Hartree energ DENC = -2836.54797706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34184324
PAW double counting = 5716.07866271 -5654.61450186
entropy T*S EENTRO = 0.01530983
eigenvalues EBANDS = -563.35021151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41755545 eV
energy without entropy = -90.43286528 energy(sigma->0) = -90.42265872
--------------------------------------------------------------------------------------------------------
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 -79.6549 2 -79.7127 3 -79.6682 4 -79.6515 5 -93.1139
6 -93.1009 7 -92.9906 8 -92.8490 9 -39.6557 10 -39.6365
11 -39.6315 12 -39.6165 13 -39.6255 14 -39.6172 15 -39.7517
16 -39.7668 17 -39.8767 18 -43.8536
E-fermi : -5.7834 XC(G=0): -2.6534 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2068 2.00000
2 -24.0079 2.00000
3 -23.6641 2.00000
4 -23.3295 2.00000
5 -14.0676 2.00000
6 -13.4273 2.00000
7 -12.5927 2.00000
8 -11.5697 2.00000
9 -10.5677 2.00000
10 -9.7705 2.00000
11 -9.4416 2.00000
12 -9.3173 2.00000
13 -8.9926 2.00000
14 -8.6201 2.00000
15 -8.4548 2.00000
16 -8.2129 2.00000
17 -7.8956 2.00000
18 -7.7204 2.00000
19 -7.1096 2.00000
20 -6.9347 2.00000
21 -6.7135 2.00000
22 -6.5510 2.00000
23 -6.3433 2.00055
24 -6.2055 2.01100
25 -5.9476 1.99036
26 0.0001 0.00000
27 0.0127 0.00000
28 0.5450 0.00000
29 0.6311 0.00000
30 0.7195 0.00000
31 1.1304 0.00000
32 1.3803 0.00000
33 1.5184 0.00000
34 1.6307 0.00000
35 1.6769 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2073 2.00000
2 -24.0085 2.00000
3 -23.6646 2.00000
4 -23.3300 2.00000
5 -14.0679 2.00000
6 -13.4276 2.00000
7 -12.5931 2.00000
8 -11.5700 2.00000
9 -10.5673 2.00000
10 -9.7704 2.00000
11 -9.4439 2.00000
12 -9.3180 2.00000
13 -8.9925 2.00000
14 -8.6207 2.00000
15 -8.4546 2.00000
16 -8.2128 2.00000
17 -7.8967 2.00000
18 -7.7209 2.00000
19 -7.1121 2.00000
20 -6.9363 2.00000
21 -6.7143 2.00000
22 -6.5519 2.00000
23 -6.3457 2.00052
24 -6.2012 2.01187
25 -5.9516 1.99953
26 0.0231 0.00000
27 0.1199 0.00000
28 0.5615 0.00000
29 0.6675 0.00000
30 0.7648 0.00000
31 0.9363 0.00000
32 1.2812 0.00000
33 1.4433 0.00000
34 1.6553 0.00000
35 1.6920 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2073 2.00000
2 -24.0084 2.00000
3 -23.6645 2.00000
4 -23.3299 2.00000
5 -14.0674 2.00000
6 -13.4273 2.00000
7 -12.5945 2.00000
8 -11.5704 2.00000
9 -10.5652 2.00000
10 -9.7708 2.00000
11 -9.4418 2.00000
12 -9.3197 2.00000
13 -8.9923 2.00000
14 -8.6192 2.00000
15 -8.4590 2.00000
16 -8.2149 2.00000
17 -7.8989 2.00000
18 -7.7203 2.00000
19 -7.1087 2.00000
20 -6.9364 2.00000
21 -6.7135 2.00000
22 -6.5534 2.00000
23 -6.3408 2.00059
24 -6.2062 2.01089
25 -5.9421 1.97667
26 -0.0017 0.00000
27 0.0372 0.00000
28 0.5014 0.00000
29 0.6632 0.00000
30 0.9453 0.00000
31 0.9744 0.00000
32 1.1135 0.00000
33 1.4775 0.00000
34 1.5699 0.00000
35 1.7116 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0084 2.00000
3 -23.6645 2.00000
4 -23.3299 2.00000
5 -14.0680 2.00000
6 -13.4274 2.00000
7 -12.5931 2.00000
8 -11.5704 2.00000
9 -10.5674 2.00000
10 -9.7712 2.00000
11 -9.4432 2.00000
12 -9.3178 2.00000
13 -8.9920 2.00000
14 -8.6197 2.00000
15 -8.4552 2.00000
16 -8.2139 2.00000
17 -7.8966 2.00000
18 -7.7211 2.00000
19 -7.1114 2.00000
20 -6.9334 2.00000
21 -6.7139 2.00000
22 -6.5517 2.00000
23 -6.3455 2.00052
24 -6.2066 2.01081
25 -5.9487 1.99297
26 0.0244 0.00000
27 0.1306 0.00000
28 0.4722 0.00000
29 0.6917 0.00000
30 0.7624 0.00000
31 1.0018 0.00000
32 1.2309 0.00000
33 1.4162 0.00000
34 1.5978 0.00000
35 1.7064 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0084 2.00000
3 -23.6646 2.00000
4 -23.3298 2.00000
5 -14.0674 2.00000
6 -13.4273 2.00000
7 -12.5947 2.00000
8 -11.5701 2.00000
9 -10.5645 2.00000
10 -9.7703 2.00000
11 -9.4436 2.00000
12 -9.3199 2.00000
13 -8.9917 2.00000
14 -8.6191 2.00000
15 -8.4585 2.00000
16 -8.2140 2.00000
17 -7.8994 2.00000
18 -7.7202 2.00000
19 -7.1106 2.00000
20 -6.9371 2.00000
21 -6.7133 2.00000
22 -6.5537 2.00000
23 -6.3424 2.00056
24 -6.2009 2.01194
25 -5.9455 1.98520
26 0.0217 0.00000
27 0.1072 0.00000
28 0.5884 0.00000
29 0.7091 0.00000
30 0.8373 0.00000
31 1.0278 0.00000
32 1.1988 0.00000
33 1.2951 0.00000
34 1.5265 0.00000
35 1.5657 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2072 2.00000
2 -24.0083 2.00000
3 -23.6645 2.00000
4 -23.3300 2.00000
5 -14.0675 2.00000
6 -13.4271 2.00000
7 -12.5948 2.00000
8 -11.5705 2.00000
9 -10.5647 2.00000
10 -9.7712 2.00000
11 -9.4428 2.00000
12 -9.3199 2.00000
13 -8.9912 2.00000
14 -8.6182 2.00000
15 -8.4591 2.00000
16 -8.2152 2.00000
17 -7.8994 2.00000
18 -7.7206 2.00000
19 -7.1096 2.00000
20 -6.9343 2.00000
21 -6.7131 2.00000
22 -6.5535 2.00000
23 -6.3422 2.00056
24 -6.2063 2.01086
25 -5.9419 1.97623
26 0.0679 0.00000
27 0.0823 0.00000
28 0.4989 0.00000
29 0.7017 0.00000
30 0.8204 0.00000
31 1.0233 0.00000
32 1.1390 0.00000
33 1.3541 0.00000
34 1.4803 0.00000
35 1.7354 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2072 2.00000
2 -24.0084 2.00000
3 -23.6645 2.00000
4 -23.3300 2.00000
5 -14.0679 2.00000
6 -13.4274 2.00000
7 -12.5933 2.00000
8 -11.5702 2.00000
9 -10.5667 2.00000
10 -9.7706 2.00000
11 -9.4448 2.00000
12 -9.3181 2.00000
13 -8.9915 2.00000
14 -8.6195 2.00000
15 -8.4547 2.00000
16 -8.2131 2.00000
17 -7.8972 2.00000
18 -7.7211 2.00000
19 -7.1132 2.00000
20 -6.9342 2.00000
21 -6.7135 2.00000
22 -6.5522 2.00000
23 -6.3471 2.00050
24 -6.2013 2.01185
25 -5.9517 1.99979
26 0.0347 0.00000
27 0.2146 0.00000
28 0.6061 0.00000
29 0.6704 0.00000
30 0.8264 0.00000
31 0.9728 0.00000
32 1.2000 0.00000
33 1.2864 0.00000
34 1.4336 0.00000
35 1.5718 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2069 2.00000
2 -24.0080 2.00000
3 -23.6641 2.00000
4 -23.3296 2.00000
5 -14.0673 2.00000
6 -13.4269 2.00000
7 -12.5945 2.00000
8 -11.5699 2.00000
9 -10.5638 2.00000
10 -9.7703 2.00000
11 -9.4442 2.00000
12 -9.3198 2.00000
13 -8.9902 2.00000
14 -8.6176 2.00000
15 -8.4581 2.00000
16 -8.2141 2.00000
17 -7.8995 2.00000
18 -7.7199 2.00000
19 -7.1111 2.00000
20 -6.9345 2.00000
21 -6.7122 2.00000
22 -6.5536 2.00000
23 -6.3433 2.00055
24 -6.2005 2.01202
25 -5.9448 1.98367
26 0.0706 0.00000
27 0.1589 0.00000
28 0.5832 0.00000
29 0.6441 0.00000
30 0.9370 0.00000
31 1.1065 0.00000
32 1.1617 0.00000
33 1.3043 0.00000
34 1.4853 0.00000
35 1.5532 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
13.673 -16.753 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.753 20.557 0.058 0.027 -0.005 -0.073 -0.034 0.007
-0.045 0.058 -10.243 0.011 -0.037 12.652 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.061 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.081 12.780
0.057 -0.073 12.652 -0.015 0.049 -15.546 0.020 -0.066
0.027 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.007 0.049 -0.081 12.780 -0.066 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.158 0.073 -0.014 0.064 0.029 -0.005
0.572 0.140 0.147 0.069 -0.013 0.029 0.013 -0.002
0.158 0.147 2.269 -0.022 0.072 0.281 -0.015 0.050
0.073 0.069 -0.022 2.288 -0.121 -0.015 0.286 -0.083
-0.014 -0.013 0.072 -0.121 2.461 0.050 -0.084 0.413
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.413 0.014 -0.023 0.077
------------------------ 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 5.96057 972.10987 -111.04833 -59.89837 -35.20881 -583.69416
Hartree 736.50800 1396.26740 703.79119 -60.09726 -16.92477 -424.18409
E(xc) -204.08898 -203.43808 -204.40288 0.06750 -0.01264 -0.29975
Local -1318.43854 -2921.72781 -1189.46786 127.71191 49.97236 996.17882
n-local 17.25686 16.53259 16.01224 0.54986 -0.72781 -0.24296
augment 6.94700 6.48092 8.27488 -0.61335 0.20012 0.43446
Kinetic 744.97597 723.00370 766.29088 -7.82531 2.47511 11.59956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3460655 -3.2383623 -3.0168220 -0.1050291 -0.2264333 -0.2081131
in kB -5.3609903 -5.1884307 -4.8334838 -0.1682753 -0.3627863 -0.3334342
external PRESSURE = -5.1276350 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.183E+03 0.614E+02 0.330E+02 -.202E+03 -.700E+02 -.164E+01 0.185E+02 0.866E+01 -.152E-03 -.314E-03 0.296E-03
-.585E+02 -.422E+02 0.136E+03 0.539E+02 0.379E+02 -.150E+03 0.469E+01 0.441E+01 0.146E+02 0.355E-03 0.279E-03 -.109E-03
0.127E+02 0.476E+02 -.126E+03 0.124E+01 -.481E+02 0.133E+03 -.139E+02 0.543E+00 -.756E+01 -.633E-03 -.353E-03 0.395E-04
0.110E+03 -.158E+03 0.251E+02 -.143E+03 0.163E+03 -.436E+02 0.331E+02 -.456E+01 0.185E+02 -.845E-03 0.648E-03 0.223E-03
0.116E+03 0.132E+03 -.184E+01 -.119E+03 -.134E+03 0.151E+01 0.269E+01 0.220E+01 0.335E+00 -.637E-03 -.752E-03 0.418E-04
-.161E+03 0.634E+02 0.176E+02 0.165E+03 -.645E+02 -.171E+02 -.359E+01 0.111E+01 -.563E+00 0.760E-03 -.608E-03 0.265E-03
0.797E+02 -.245E+02 -.147E+03 -.812E+02 0.261E+02 0.150E+03 0.147E+01 -.170E+01 -.271E+01 -.490E-03 0.114E-02 0.416E-05
-.206E+02 -.144E+03 0.436E+02 0.199E+02 0.147E+03 -.437E+02 0.764E+00 -.336E+01 0.121E+00 -.155E-03 0.112E-02 0.137E-04
0.115E+02 0.428E+02 -.251E+02 -.117E+02 -.454E+02 0.269E+02 0.163E+00 0.264E+01 -.177E+01 -.735E-04 -.799E-04 0.132E-04
0.441E+02 0.126E+02 0.284E+02 -.465E+02 -.124E+02 -.304E+02 0.242E+01 -.201E+00 0.202E+01 -.373E-04 -.660E-04 0.763E-04
-.335E+02 0.274E+02 0.326E+02 0.351E+02 -.291E+02 -.349E+02 -.157E+01 0.166E+01 0.226E+01 0.598E-04 -.763E-04 -.120E-04
-.418E+02 0.128E+01 -.315E+02 0.436E+02 -.751E+00 0.340E+02 -.179E+01 -.502E+00 -.252E+01 0.816E-04 -.353E-04 0.470E-04
0.478E+02 0.337E+01 -.206E+02 -.508E+02 -.388E+01 0.211E+02 0.310E+01 0.518E+00 -.503E+00 -.148E-04 0.471E-04 0.137E-04
-.125E+02 -.121E+02 -.465E+02 0.141E+02 0.127E+02 0.491E+02 -.159E+01 -.631E+00 -.264E+01 -.344E-04 0.742E-04 0.467E-04
0.299E+02 -.234E+02 0.229E+02 -.329E+02 0.241E+02 -.236E+02 0.303E+01 -.705E+00 0.637E+00 0.493E-04 0.873E-04 0.159E-04
-.247E+02 -.266E+02 0.284E+02 0.266E+02 0.280E+02 -.305E+02 -.189E+01 -.137E+01 0.207E+01 -.438E-04 0.724E-04 0.677E-05
-.210E+02 -.288E+02 -.245E+02 0.217E+02 0.299E+02 0.272E+02 -.719E+00 -.101E+01 -.272E+01 -.401E-04 0.838E-04 -.196E-04
-.649E+02 -.673E+02 -.158E+01 0.713E+02 0.715E+02 0.107E+01 -.669E+01 -.441E+01 0.500E+00 -.519E-03 -.190E-03 0.550E-04
-----------------------------------------------------------------------------------------------
-.180E+02 -.131E+02 -.287E+02 0.142E-12 -.142E-13 0.930E-13 0.180E+02 0.131E+02 0.287E+02 -.237E-02 0.107E-02 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67201 2.43047 4.73421 0.020948 0.021055 0.002884
5.52658 4.75642 3.65093 0.005127 0.017768 -0.000338
3.31430 3.79910 6.60280 -0.048762 0.026633 0.028655
2.67885 6.43819 6.21640 0.347548 0.322985 -0.072335
3.28024 2.49549 5.60475 -0.001379 0.020436 0.008727
5.98293 3.32173 4.30203 0.022550 0.013716 -0.014173
2.62469 5.15134 7.24495 -0.019962 -0.158124 0.086849
5.31495 6.38718 3.71881 0.066361 -0.031287 -0.001988
3.20290 1.26005 6.42925 -0.000143 -0.000255 -0.001543
2.13381 2.59334 4.65772 -0.007102 0.011504 0.025452
6.70815 2.55306 3.25996 -0.004446 -0.009418 -0.004297
6.83546 3.56831 5.50254 -0.032507 0.020697 -0.021181
1.17692 4.90067 7.47924 0.039821 0.007332 -0.001320
3.38003 5.45424 8.49390 -0.022725 -0.027943 -0.005182
3.89890 6.72338 3.41370 -0.024802 -0.007290 -0.037241
6.21879 7.04282 2.72951 0.000206 -0.006954 0.035849
5.64209 6.89306 5.09458 -0.008425 -0.000454 -0.021961
3.50927 6.95634 6.17528 -0.332305 -0.220401 -0.006856
-----------------------------------------------------------------------------------
total drift: 0.003628 0.016810 0.000902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4175554477 eV
energy without entropy= -90.4328652761 energy(sigma->0) = -90.42265872
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.235 2.976 0.004 4.215
4 1.246 2.941 0.010 4.197
5 0.671 0.956 0.306 1.934
6 0.671 0.956 0.308 1.935
7 0.674 0.962 0.301 1.937
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.130
User time (sec): 160.382
System time (sec): 0.748
Elapsed time (sec): 161.283
Maximum memory used (kb): 881896.
Average memory used (kb): N/A
Minor page faults: 135747
Major page faults: 0
Voluntary context switches: 4298