iterations/neb0_image01_iter86_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 00:29:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.473- 5 1.64 6 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.331 0.380 0.659- 5 1.64 7 1.65
4 0.268 0.644 0.620- 18 0.98 7 1.65
5 0.328 0.249 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 0.263 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.682 0.356 0.551- 6 1.49
13 0.119 0.489 0.747- 7 1.48
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.344- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.690 0.510- 8 1.50
18 0.350 0.698 0.619- 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)
0.467712900 0.241819840 0.473259710
0.551660920 0.475407700 0.366938920
0.331479280 0.379780200 0.659217650
0.268435080 0.643992170 0.620193770
0.328301140 0.249254120 0.559888450
0.598306060 0.331765030 0.430147160
0.263169210 0.515403390 0.722990810
0.530747640 0.638414740 0.373324390
0.319784990 0.126036940 0.642770390
0.213361490 0.259634640 0.465674220
0.671298730 0.256532970 0.325053460
0.682455970 0.356301540 0.550633500
0.119043240 0.489097720 0.747182650
0.339395250 0.546911320 0.846763260
0.388688980 0.670511900 0.344115560
0.620366790 0.703290670 0.273545380
0.565542960 0.690229710 0.509876540
0.350335510 0.698133340 0.619482160
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)
0.46771290 0.24181984 0.47325971
0.55166092 0.47540770 0.36693892
0.33147928 0.37978020 0.65921765
0.26843508 0.64399217 0.62019377
0.32830114 0.24925412 0.55988845
0.59830606 0.33176503 0.43014716
0.26316921 0.51540339 0.72299081
0.53074764 0.63841474 0.37332439
0.31978499 0.12603694 0.64277039
0.21336149 0.25963464 0.46567422
0.67129873 0.25653297 0.32505346
0.68245597 0.35630154 0.55063350
0.11904324 0.48909772 0.74718265
0.33939525 0.54691132 0.84676326
0.38868898 0.67051190 0.34411556
0.62036679 0.70329067 0.27354538
0.56554296 0.69022971 0.50987654
0.35033551 0.69813334 0.61948216
position of ions in cartesian coordinates (Angst):
4.67712900 2.41819840 4.73259710
5.51660920 4.75407700 3.66938920
3.31479280 3.79780200 6.59217650
2.68435080 6.43992170 6.20193770
3.28301140 2.49254120 5.59888450
5.98306060 3.31765030 4.30147160
2.63169210 5.15403390 7.22990810
5.30747640 6.38414740 3.73324390
3.19784990 1.26036940 6.42770390
2.13361490 2.59634640 4.65674220
6.71298730 2.56532970 3.25053460
6.82455970 3.56301540 5.50633500
1.19043240 4.89097720 7.47182650
3.39395250 5.46911320 8.46763260
3.88688980 6.70511900 3.44115560
6.20366790 7.03290670 2.73545380
5.65542960 6.90229710 5.09876540
3.50335510 6.98133340 6.19482160
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
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) : 0.3665488E+03 (-0.1429698E+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 = 873.80593947
-Hartree energ DENC = -2668.43007345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87540361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00651886
eigenvalues EBANDS = -271.42081380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.54875496 eV
energy without entropy = 366.55527382 energy(sigma->0) = 366.55092791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631138E+03 (-0.3497322E+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 = 873.80593947
-Hartree energ DENC = -2668.43007345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87540361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00241266
eigenvalues EBANDS = -634.54353646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43496382 eV
energy without entropy = 3.43255116 energy(sigma->0) = 3.43415960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9920347E+02 (-0.9886359E+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 = 873.80593947
-Hartree energ DENC = -2668.43007345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87540361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02000337
eigenvalues EBANDS = -733.76459560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76850462 eV
energy without entropy = -95.78850798 energy(sigma->0) = -95.77517240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4420475E+01 (-0.4411321E+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 = 873.80593947
-Hartree energ DENC = -2668.43007345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87540361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02572486
eigenvalues EBANDS = -738.19079216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18897968 eV
energy without entropy = -100.21470454 energy(sigma->0) = -100.19755463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8776616E-01 (-0.8771356E-01)
number of electron 50.0000117 magnetization
augmentation part 2.6687976 magnetization
Broyden mixing:
rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2668.43007345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87540361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02529672
eigenvalues EBANDS = -738.27813018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27674583 eV
energy without entropy = -100.30204255 energy(sigma->0) = -100.28517807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8597714E+01 (-0.3110309E+01)
number of electron 50.0000102 magnetization
augmentation part 2.1055410 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2771.28380249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62686120
PAW double counting = 3108.13973029 -3046.55115496
entropy T*S EENTRO = 0.01781427
eigenvalues EBANDS = -632.06957106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67903209 eV
energy without entropy = -91.69684636 energy(sigma->0) = -91.68497018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8150433E+00 (-0.1813741E+00)
number of electron 50.0000101 magnetization
augmentation part 2.0201184 magnetization
Broyden mixing:
rms(total) = 0.48419E+00 rms(broyden)= 0.48413E+00
rms(prec ) = 0.59030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
1.1350 1.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2797.33302308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70568827
PAW double counting = 4733.69287099 -4672.21299269
entropy T*S EENTRO = 0.01655946
eigenvalues EBANDS = -607.17418240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86398878 eV
energy without entropy = -90.88054824 energy(sigma->0) = -90.86950860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812191E+00 (-0.5617019E-01)
number of electron 50.0000101 magnetization
augmentation part 2.0430714 magnetization
Broyden mixing:
rms(total) = 0.16712E+00 rms(broyden)= 0.16710E+00
rms(prec ) = 0.22738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2075 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2812.43706999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95262715
PAW double counting = 5456.97907338 -5395.50204316
entropy T*S EENTRO = 0.01609663
eigenvalues EBANDS = -592.93254438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48276971 eV
energy without entropy = -90.49886634 energy(sigma->0) = -90.48813526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8422949E-01 (-0.1363511E-01)
number of electron 50.0000101 magnetization
augmentation part 2.0463542 magnetization
Broyden mixing:
rms(total) = 0.42927E-01 rms(broyden)= 0.42903E-01
rms(prec ) = 0.85077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
2.3635 1.1090 1.1090 1.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2828.42877973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98024510
PAW double counting = 5766.80041494 -5705.37876140
entropy T*S EENTRO = 0.01583753
eigenvalues EBANDS = -577.82858732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39854023 eV
energy without entropy = -90.41437775 energy(sigma->0) = -90.40381940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5504086E-02 (-0.4509302E-02)
number of electron 50.0000101 magnetization
augmentation part 2.0354581 magnetization
Broyden mixing:
rms(total) = 0.31448E-01 rms(broyden)= 0.31435E-01
rms(prec ) = 0.53838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.2762 2.2762 0.9005 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2837.02138239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33989000
PAW double counting = 5801.64721492 -5740.23941327
entropy T*S EENTRO = 0.01557622
eigenvalues EBANDS = -569.57601228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39303614 eV
energy without entropy = -90.40861236 energy(sigma->0) = -90.39822821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3749009E-02 (-0.6492215E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0372409 magnetization
Broyden mixing:
rms(total) = 0.14922E-01 rms(broyden)= 0.14921E-01
rms(prec ) = 0.33207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
2.6790 1.9692 1.0839 1.0839 1.2233 1.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2838.23534893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30434569
PAW double counting = 5752.49566681 -5691.05686809
entropy T*S EENTRO = 0.01543901
eigenvalues EBANDS = -568.36111030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39678515 eV
energy without entropy = -90.41222416 energy(sigma->0) = -90.40193149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3523211E-02 (-0.6981435E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0418176 magnetization
Broyden mixing:
rms(total) = 0.12504E-01 rms(broyden)= 0.12494E-01
rms(prec ) = 0.22828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.6491 2.6040 0.9555 1.1318 1.1318 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2840.57103825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36893546
PAW double counting = 5747.55719969 -5686.10419944
entropy T*S EENTRO = 0.01531976
eigenvalues EBANDS = -566.10761623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40030836 eV
energy without entropy = -90.41562812 energy(sigma->0) = -90.40541495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2841277E-02 (-0.1231563E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0412377 magnetization
Broyden mixing:
rms(total) = 0.78285E-02 rms(broyden)= 0.78279E-02
rms(prec ) = 0.14732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
3.4358 2.4729 2.0777 0.9292 1.0889 1.0889 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2841.47064214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35420644
PAW double counting = 5727.58490479 -5666.12856596
entropy T*S EENTRO = 0.01530862
eigenvalues EBANDS = -565.19945206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314964 eV
energy without entropy = -90.41845826 energy(sigma->0) = -90.40825251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2888335E-02 (-0.1654296E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0393720 magnetization
Broyden mixing:
rms(total) = 0.59968E-02 rms(broyden)= 0.59927E-02
rms(prec ) = 0.94630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
4.4288 2.5931 2.2522 1.1416 1.1416 1.0904 0.9138 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2842.93028928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39151215
PAW double counting = 5740.02355474 -5678.56895303
entropy T*S EENTRO = 0.01526406
eigenvalues EBANDS = -563.77821727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40603797 eV
energy without entropy = -90.42130203 energy(sigma->0) = -90.41112599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2189322E-02 (-0.4333420E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0384828 magnetization
Broyden mixing:
rms(total) = 0.42455E-02 rms(broyden)= 0.42441E-02
rms(prec ) = 0.62710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
5.1102 2.6626 2.3380 1.0594 1.0594 1.3520 1.0792 1.0792 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.38407332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40037204
PAW double counting = 5742.88433983 -5681.43217733
entropy T*S EENTRO = 0.01522068
eigenvalues EBANDS = -563.33299985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40822729 eV
energy without entropy = -90.42344797 energy(sigma->0) = -90.41330085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1165078E-02 (-0.5808103E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0400018 magnetization
Broyden mixing:
rms(total) = 0.33932E-02 rms(broyden)= 0.33898E-02
rms(prec ) = 0.47815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
5.7741 2.9583 2.6061 1.7201 1.1213 1.1213 1.0359 1.0359 0.8810 0.9861
0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.39042582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39222626
PAW double counting = 5739.49083682 -5678.03522766
entropy T*S EENTRO = 0.01520755
eigenvalues EBANDS = -563.32310018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40939237 eV
energy without entropy = -90.42459992 energy(sigma->0) = -90.41446155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.9194943E-03 (-0.1817663E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0401887 magnetization
Broyden mixing:
rms(total) = 0.19548E-02 rms(broyden)= 0.19541E-02
rms(prec ) = 0.25336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
6.3984 3.0428 2.4876 2.0289 0.9821 0.9821 1.1232 1.1232 0.9915 0.9915
0.9806 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.45087281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39033433
PAW double counting = 5740.53749613 -5679.08169670
entropy T*S EENTRO = 0.01521883
eigenvalues EBANDS = -563.26188231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41031187 eV
energy without entropy = -90.42553070 energy(sigma->0) = -90.41538481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1892218E-03 (-0.4637376E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0402248 magnetization
Broyden mixing:
rms(total) = 0.13906E-02 rms(broyden)= 0.13902E-02
rms(prec ) = 0.18326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
6.6644 3.4718 2.5388 2.3609 1.5702 0.9697 0.9697 1.1243 1.1243 1.0672
1.0672 0.8994 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.39023782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38648635
PAW double counting = 5739.79166741 -5678.33521262
entropy T*S EENTRO = 0.01521618
eigenvalues EBANDS = -563.31951124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41050109 eV
energy without entropy = -90.42571727 energy(sigma->0) = -90.41557315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2372051E-03 (-0.5523433E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0397278 magnetization
Broyden mixing:
rms(total) = 0.52550E-03 rms(broyden)= 0.52440E-03
rms(prec ) = 0.73353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
7.3033 3.9805 2.6288 2.3553 1.6294 0.9714 0.9714 1.1111 1.1111 1.0609
1.0609 0.9585 0.8679 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.41726304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38837609
PAW double counting = 5741.78245393 -5680.32664559
entropy T*S EENTRO = 0.01521363
eigenvalues EBANDS = -563.29396398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41073829 eV
energy without entropy = -90.42595192 energy(sigma->0) = -90.41580950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3841847E-04 (-0.3753914E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0397130 magnetization
Broyden mixing:
rms(total) = 0.47540E-03 rms(broyden)= 0.47534E-03
rms(prec ) = 0.61908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9441
7.4897 4.1987 2.6543 2.3130 2.0457 0.9822 0.9822 1.1427 1.1427 1.1902
1.1902 1.0151 1.0151 0.9253 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.40453487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38783234
PAW double counting = 5741.66492489 -5680.20911993
entropy T*S EENTRO = 0.01521189
eigenvalues EBANDS = -563.30618169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41077671 eV
energy without entropy = -90.42598860 energy(sigma->0) = -90.41584734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4564910E-04 (-0.7303855E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0397670 magnetization
Broyden mixing:
rms(total) = 0.13653E-03 rms(broyden)= 0.13625E-03
rms(prec ) = 0.18088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9759
7.7541 4.6945 2.7911 2.6159 2.0922 1.5200 0.9801 0.9801 1.1378 1.1378
1.1254 1.1254 0.9392 0.9392 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.39396647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38760487
PAW double counting = 5741.11803424 -5679.66227342
entropy T*S EENTRO = 0.01520935
eigenvalues EBANDS = -563.31652160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41082236 eV
energy without entropy = -90.42603171 energy(sigma->0) = -90.41589214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1221668E-04 (-0.2698370E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0398157 magnetization
Broyden mixing:
rms(total) = 0.15282E-03 rms(broyden)= 0.15271E-03
rms(prec ) = 0.19699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
7.8133 4.7569 2.7287 2.7287 2.1021 1.7382 0.9902 0.9902 1.1177 1.1177
1.0723 1.0723 1.0132 1.0132 0.9146 0.9146 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.38887758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38732485
PAW double counting = 5740.81642108 -5679.36063411
entropy T*S EENTRO = 0.01520912
eigenvalues EBANDS = -563.32136861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41083458 eV
energy without entropy = -90.42604370 energy(sigma->0) = -90.41590428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2607763E-05 (-0.5553418E-07)
number of electron 50.0000101 magnetization
augmentation part 2.0398157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.80593947
-Hartree energ DENC = -2843.38891170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38729026
PAW double counting = 5740.80890195 -5679.35312497
entropy T*S EENTRO = 0.01520926
eigenvalues EBANDS = -563.32129264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41083718 eV
energy without entropy = -90.42604644 energy(sigma->0) = -90.41590694
--------------------------------------------------------------------------------------------------------
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 -79.6489 2 -79.7050 3 -79.6635 4 -79.6601 5 -93.1052
6 -93.0880 7 -92.9812 8 -92.8277 9 -39.6476 10 -39.6280
11 -39.6457 12 -39.6114 13 -39.6357 14 -39.6296 15 -39.7425
16 -39.7558 17 -39.8607 18 -43.8447
E-fermi : -5.7749 XC(G=0): -2.6517 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2088 2.00000
2 -24.0107 2.00000
3 -23.6662 2.00000
4 -23.3293 2.00000
5 -14.0655 2.00000
6 -13.4340 2.00000
7 -12.5801 2.00000
8 -11.5644 2.00000
9 -10.5588 2.00000
10 -9.7796 2.00000
11 -9.4441 2.00000
12 -9.3296 2.00000
13 -8.9912 2.00000
14 -8.6287 2.00000
15 -8.4578 2.00000
16 -8.2185 2.00000
17 -7.8882 2.00000
18 -7.7088 2.00000
19 -7.1030 2.00000
20 -6.9400 2.00000
21 -6.7225 2.00000
22 -6.5405 2.00000
23 -6.3424 2.00045
24 -6.1982 2.01077
25 -5.9392 1.99085
26 -0.0040 0.00000
27 0.0189 0.00000
28 0.5563 0.00000
29 0.6319 0.00000
30 0.7286 0.00000
31 1.1363 0.00000
32 1.3843 0.00000
33 1.5181 0.00000
34 1.6306 0.00000
35 1.6944 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0113 2.00000
3 -23.6666 2.00000
4 -23.3298 2.00000
5 -14.0657 2.00000
6 -13.4343 2.00000
7 -12.5806 2.00000
8 -11.5648 2.00000
9 -10.5583 2.00000
10 -9.7795 2.00000
11 -9.4462 2.00000
12 -9.3304 2.00000
13 -8.9911 2.00000
14 -8.6292 2.00000
15 -8.4577 2.00000
16 -8.2184 2.00000
17 -7.8894 2.00000
18 -7.7093 2.00000
19 -7.1055 2.00000
20 -6.9416 2.00000
21 -6.7232 2.00000
22 -6.5414 2.00000
23 -6.3446 2.00042
24 -6.1940 2.01159
25 -5.9431 1.99969
26 0.0294 0.00000
27 0.1173 0.00000
28 0.5596 0.00000
29 0.6731 0.00000
30 0.7751 0.00000
31 0.9420 0.00000
32 1.2820 0.00000
33 1.4504 0.00000
34 1.6590 0.00000
35 1.7004 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0112 2.00000
3 -23.6665 2.00000
4 -23.3298 2.00000
5 -14.0653 2.00000
6 -13.4340 2.00000
7 -12.5821 2.00000
8 -11.5652 2.00000
9 -10.5562 2.00000
10 -9.7798 2.00000
11 -9.4441 2.00000
12 -9.3324 2.00000
13 -8.9909 2.00000
14 -8.6279 2.00000
15 -8.4620 2.00000
16 -8.2205 2.00000
17 -7.8915 2.00000
18 -7.7087 2.00000
19 -7.1021 2.00000
20 -6.9417 2.00000
21 -6.7213 2.00000
22 -6.5437 2.00000
23 -6.3400 2.00048
24 -6.1987 2.01067
25 -5.9337 1.97711
26 -0.0094 0.00000
27 0.0458 0.00000
28 0.5108 0.00000
29 0.6661 0.00000
30 0.9509 0.00000
31 0.9788 0.00000
32 1.1200 0.00000
33 1.4973 0.00000
34 1.5717 0.00000
35 1.7126 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0112 2.00000
3 -23.6666 2.00000
4 -23.3297 2.00000
5 -14.0658 2.00000
6 -13.4341 2.00000
7 -12.5806 2.00000
8 -11.5652 2.00000
9 -10.5585 2.00000
10 -9.7803 2.00000
11 -9.4456 2.00000
12 -9.3300 2.00000
13 -8.9907 2.00000
14 -8.6284 2.00000
15 -8.4582 2.00000
16 -8.2193 2.00000
17 -7.8893 2.00000
18 -7.7096 2.00000
19 -7.1049 2.00000
20 -6.9386 2.00000
21 -6.7228 2.00000
22 -6.5414 2.00000
23 -6.3445 2.00043
24 -6.1991 2.01060
25 -5.9404 1.99349
26 0.0332 0.00000
27 0.1228 0.00000
28 0.4826 0.00000
29 0.6939 0.00000
30 0.7676 0.00000
31 1.0085 0.00000
32 1.2371 0.00000
33 1.4308 0.00000
34 1.5953 0.00000
35 1.7124 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0112 2.00000
3 -23.6666 2.00000
4 -23.3297 2.00000
5 -14.0653 2.00000
6 -13.4340 2.00000
7 -12.5822 2.00000
8 -11.5649 2.00000
9 -10.5555 2.00000
10 -9.7793 2.00000
11 -9.4458 2.00000
12 -9.3326 2.00000
13 -8.9903 2.00000
14 -8.6277 2.00000
15 -8.4616 2.00000
16 -8.2197 2.00000
17 -7.8919 2.00000
18 -7.7086 2.00000
19 -7.1040 2.00000
20 -6.9424 2.00000
21 -6.7212 2.00000
22 -6.5440 2.00000
23 -6.3416 2.00046
24 -6.1936 2.01167
25 -5.9369 1.98530
26 0.0183 0.00000
27 0.1137 0.00000
28 0.5887 0.00000
29 0.7183 0.00000
30 0.8399 0.00000
31 1.0312 0.00000
32 1.2000 0.00000
33 1.3015 0.00000
34 1.5409 0.00000
35 1.5684 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0111 2.00000
3 -23.6666 2.00000
4 -23.3299 2.00000
5 -14.0654 2.00000
6 -13.4338 2.00000
7 -12.5823 2.00000
8 -11.5652 2.00000
9 -10.5557 2.00000
10 -9.7802 2.00000
11 -9.4452 2.00000
12 -9.3323 2.00000
13 -8.9898 2.00000
14 -8.6270 2.00000
15 -8.4621 2.00000
16 -8.2207 2.00000
17 -7.8919 2.00000
18 -7.7090 2.00000
19 -7.1031 2.00000
20 -6.9396 2.00000
21 -6.7208 2.00000
22 -6.5441 2.00000
23 -6.3413 2.00046
24 -6.1988 2.01066
25 -5.9336 1.97671
26 0.0620 0.00000
27 0.0910 0.00000
28 0.5017 0.00000
29 0.7074 0.00000
30 0.8213 0.00000
31 1.0310 0.00000
32 1.1512 0.00000
33 1.3634 0.00000
34 1.4941 0.00000
35 1.7381 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0112 2.00000
3 -23.6665 2.00000
4 -23.3298 2.00000
5 -14.0658 2.00000
6 -13.4341 2.00000
7 -12.5808 2.00000
8 -11.5650 2.00000
9 -10.5578 2.00000
10 -9.7798 2.00000
11 -9.4472 2.00000
12 -9.3303 2.00000
13 -8.9902 2.00000
14 -8.6282 2.00000
15 -8.4578 2.00000
16 -8.2186 2.00000
17 -7.8899 2.00000
18 -7.7095 2.00000
19 -7.1067 2.00000
20 -6.9394 2.00000
21 -6.7223 2.00000
22 -6.5419 2.00000
23 -6.3460 2.00041
24 -6.1940 2.01159
25 -5.9433 2.00006
26 0.0426 0.00000
27 0.2096 0.00000
28 0.6085 0.00000
29 0.6803 0.00000
30 0.8264 0.00000
31 0.9745 0.00000
32 1.2042 0.00000
33 1.2969 0.00000
34 1.4391 0.00000
35 1.5850 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0108 2.00000
3 -23.6662 2.00000
4 -23.3294 2.00000
5 -14.0652 2.00000
6 -13.4336 2.00000
7 -12.5820 2.00000
8 -11.5647 2.00000
9 -10.5548 2.00000
10 -9.7793 2.00000
11 -9.4465 2.00000
12 -9.3323 2.00000
13 -8.9889 2.00000
14 -8.6264 2.00000
15 -8.4612 2.00000
16 -8.2196 2.00000
17 -7.8921 2.00000
18 -7.7083 2.00000
19 -7.1045 2.00000
20 -6.9397 2.00000
21 -6.7199 2.00000
22 -6.5442 2.00000
23 -6.3423 2.00045
24 -6.1931 2.01177
25 -5.9364 1.98391
26 0.0711 0.00000
27 0.1619 0.00000
28 0.5848 0.00000
29 0.6496 0.00000
30 0.9387 0.00000
31 1.1079 0.00000
32 1.1685 0.00000
33 1.3070 0.00000
34 1.5004 0.00000
35 1.5620 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
13.672 -16.752 -0.046 -0.021 0.004 0.058 0.026 -0.006
-16.752 20.555 0.058 0.027 -0.006 -0.074 -0.033 0.007
-0.046 0.058 -10.242 0.011 -0.036 12.651 -0.015 0.048
-0.021 0.027 0.011 -10.243 0.060 -0.015 12.652 -0.081
0.004 -0.006 -0.036 0.060 -10.338 0.048 -0.081 12.779
0.058 -0.074 12.651 -0.015 0.048 -15.545 0.020 -0.065
0.026 -0.033 -0.015 12.652 -0.081 0.020 -15.546 0.109
-0.006 0.007 0.048 -0.081 12.779 -0.065 0.109 -15.716
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.160 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.030 0.013 -0.003
0.160 0.149 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 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 6.45609 987.98464 -120.63686 -59.97042 -31.68641 -582.20298
Hartree 738.93006 1406.98217 697.49089 -60.41238 -15.84394 -424.81835
E(xc) -204.15901 -203.47961 -204.46443 0.06911 -0.00407 -0.28795
Local -1322.12282 -2947.41761 -1173.86655 128.18609 45.90262 996.15570
n-local 17.41355 16.68054 15.99061 0.65468 -0.64957 -0.27246
augment 6.98029 6.42095 8.29265 -0.63124 0.16045 0.39302
Kinetic 745.74924 722.34022 766.95762 -8.11052 1.81326 10.89066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2195394 -2.9556513 -2.7030129 -0.2146826 -0.3076705 -0.1423694
in kB -5.1582730 -4.7354775 -4.3307060 -0.3439596 -0.4929428 -0.2281009
external PRESSURE = -4.7414855 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.185E+03 0.614E+02 0.340E+02 -.204E+03 -.699E+02 -.182E+01 0.188E+02 0.851E+01 0.488E-04 -.329E-03 0.313E-03
-.584E+02 -.432E+02 0.135E+03 0.534E+02 0.390E+02 -.149E+03 0.505E+01 0.423E+01 0.142E+02 0.387E-03 0.317E-03 0.511E-03
0.136E+02 0.477E+02 -.126E+03 0.383E-01 -.482E+02 0.134E+03 -.137E+02 0.611E+00 -.758E+01 -.257E-03 -.358E-03 0.186E-03
0.110E+03 -.157E+03 0.265E+02 -.143E+03 0.161E+03 -.464E+02 0.325E+02 -.377E+01 0.198E+02 -.285E-03 0.532E-03 0.243E-03
0.116E+03 0.132E+03 -.156E+01 -.119E+03 -.134E+03 0.131E+01 0.276E+01 0.210E+01 0.253E+00 -.320E-03 -.379E-03 0.185E-03
-.162E+03 0.641E+02 0.190E+02 0.166E+03 -.650E+02 -.184E+02 -.354E+01 0.856E+00 -.650E+00 0.531E-03 -.728E-03 0.402E-03
0.797E+02 -.248E+02 -.147E+03 -.812E+02 0.264E+02 0.150E+03 0.144E+01 -.175E+01 -.279E+01 -.178E-03 0.404E-03 0.114E-03
-.211E+02 -.145E+03 0.440E+02 0.204E+02 0.148E+03 -.442E+02 0.762E+00 -.332E+01 0.197E+00 -.120E-03 0.109E-02 0.910E-04
0.118E+02 0.427E+02 -.253E+02 -.120E+02 -.453E+02 0.271E+02 0.182E+00 0.263E+01 -.178E+01 -.475E-04 -.579E-04 0.255E-04
0.442E+02 0.126E+02 0.284E+02 -.467E+02 -.124E+02 -.305E+02 0.243E+01 -.217E+00 0.201E+01 -.325E-04 -.506E-04 0.646E-04
-.336E+02 0.270E+02 0.329E+02 0.352E+02 -.286E+02 -.352E+02 -.158E+01 0.162E+01 0.228E+01 0.543E-04 -.931E-04 0.440E-05
-.420E+02 0.131E+01 -.317E+02 0.438E+02 -.792E+00 0.343E+02 -.177E+01 -.508E+00 -.255E+01 0.592E-04 -.443E-04 0.518E-04
0.478E+02 0.356E+01 -.209E+02 -.510E+02 -.409E+01 0.215E+02 0.311E+01 0.556E+00 -.523E+00 -.266E-04 0.497E-05 0.283E-04
-.129E+02 -.125E+02 -.467E+02 0.145E+02 0.131E+02 0.494E+02 -.161E+01 -.663E+00 -.263E+01 -.306E-05 0.391E-04 0.420E-04
0.300E+02 -.233E+02 0.231E+02 -.331E+02 0.240E+02 -.238E+02 0.305E+01 -.666E+00 0.609E+00 0.284E-04 0.109E-03 0.157E-04
-.247E+02 -.266E+02 0.288E+02 0.265E+02 0.280E+02 -.309E+02 -.188E+01 -.136E+01 0.210E+01 -.258E-04 0.983E-04 0.221E-05
-.215E+02 -.290E+02 -.244E+02 0.222E+02 0.300E+02 0.271E+02 -.762E+00 -.104E+01 -.270E+01 -.341E-04 0.910E-04 0.173E-05
-.637E+02 -.689E+02 -.457E+01 0.698E+02 0.732E+02 0.432E+01 -.653E+01 -.456E+01 0.222E+00 -.160E-03 -.205E-04 0.347E-04
-----------------------------------------------------------------------------------------------
-.181E+02 -.135E+02 -.290E+02 0.284E-13 -.142E-12 -.462E-13 0.181E+02 0.135E+02 0.290E+02 -.381E-03 0.629E-03 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67713 2.41820 4.73260 -0.003026 -0.001998 -0.015138
5.51661 4.75408 3.66939 0.006462 0.043815 -0.034077
3.31479 3.79780 6.59218 -0.001868 0.057422 0.042665
2.68435 6.43992 6.20194 0.415811 0.412014 -0.094331
3.28301 2.49254 5.59888 -0.023086 -0.010509 0.000503
5.98306 3.31765 4.30147 0.006723 -0.004817 0.018979
2.63169 5.15403 7.22991 -0.010608 -0.190476 0.097875
5.30748 6.38415 3.73324 0.062253 -0.034467 -0.000244
3.19785 1.26037 6.42770 0.006637 -0.003812 -0.006796
2.13361 2.59635 4.65674 0.002437 -0.002112 -0.001158
6.71299 2.56533 3.25053 -0.007500 -0.020351 0.006346
6.82456 3.56302 5.50634 0.025625 0.009645 0.004975
1.19043 4.89098 7.47183 -0.015498 0.025466 0.008003
3.39395 5.46911 8.46763 0.000100 -0.030352 0.056094
3.88689 6.70512 3.44116 -0.035821 0.033132 -0.042873
6.20367 7.03291 2.73545 0.008202 0.012788 -0.003325
5.65543 6.90230 5.09877 -0.022808 -0.010230 -0.009478
3.50336 6.98133 6.19482 -0.414036 -0.285157 -0.028021
-----------------------------------------------------------------------------------
total drift: -0.009305 0.013608 0.007414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4108371842 eV
energy without entropy= -90.4260464408 energy(sigma->0) = -90.41590694
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.214
2 1.232 2.980 0.005 4.217
3 1.234 2.977 0.004 4.216
4 1.246 2.940 0.010 4.197
5 0.671 0.957 0.307 1.936
6 0.671 0.958 0.309 1.939
7 0.674 0.965 0.303 1.942
8 0.687 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 147.829
User time (sec): 146.570
System time (sec): 1.260
Elapsed time (sec): 147.953
Maximum memory used (kb): 882676.
Average memory used (kb): N/A
Minor page faults: 143567
Major page faults: 0
Voluntary context switches: 2303