./iterations/neb0_image02_iter98_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 01:02:58
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 0.238 0.479- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.374 0.665- 5 1.64 7 1.65
4 0.279 0.633 0.600- 18 0.98 7 1.65
5 0.329 0.243 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.516 0.715- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.532 0.640 0.378- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.664 0.261 0.322- 6 1.48
12 0.684 0.355 0.549- 6 1.49
13 0.119 0.496 0.738- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.392 0.684 0.354- 8 1.49
16 0.620 0.696 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 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)
0.467753570 0.237705580 0.478512900
0.540249520 0.475756170 0.374510110
0.331062840 0.374421660 0.665286150
0.278750760 0.633277740 0.599725370
0.329337140 0.243072030 0.566755440
0.593982400 0.332149680 0.431985120
0.264604750 0.516387680 0.715330510
0.532135100 0.640166080 0.377770860
0.325110790 0.120559740 0.651230820
0.213462320 0.248828720 0.473145710
0.664061060 0.260918290 0.322341000
0.683740340 0.354712980 0.548782830
0.118763930 0.496019980 0.737544620
0.337586120 0.558547340 0.838196310
0.391717890 0.684383410 0.354031320
0.619921100 0.696395600 0.271303660
0.577842790 0.691218010 0.510908480
0.340003670 0.707997270 0.613696810
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)
0.46775357 0.23770558 0.47851290
0.54024952 0.47575617 0.37451011
0.33106284 0.37442166 0.66528615
0.27875076 0.63327774 0.59972537
0.32933714 0.24307203 0.56675544
0.59398240 0.33214968 0.43198512
0.26460475 0.51638768 0.71533051
0.53213510 0.64016608 0.37777086
0.32511079 0.12055974 0.65123082
0.21346232 0.24882872 0.47314571
0.66406106 0.26091829 0.32234100
0.68374034 0.35471298 0.54878283
0.11876393 0.49601998 0.73754462
0.33758612 0.55854734 0.83819631
0.39171789 0.68438341 0.35403132
0.61992110 0.69639560 0.27130366
0.57784279 0.69121801 0.51090848
0.34000367 0.70799727 0.61369681
position of ions in cartesian coordinates (Angst):
4.67753570 2.37705580 4.78512900
5.40249520 4.75756170 3.74510110
3.31062840 3.74421660 6.65286150
2.78750760 6.33277740 5.99725370
3.29337140 2.43072030 5.66755440
5.93982400 3.32149680 4.31985120
2.64604750 5.16387680 7.15330510
5.32135100 6.40166080 3.77770860
3.25110790 1.20559740 6.51230820
2.13462320 2.48828720 4.73145710
6.64061060 2.60918290 3.22341000
6.83740340 3.54712980 5.48782830
1.18763930 4.96019980 7.37544620
3.37586120 5.58547340 8.38196310
3.91717890 6.84383410 3.54031320
6.19921100 6.96395600 2.71303660
5.77842790 6.91218010 5.10908480
3.40003670 7.07997270 6.13696810
--------------------------------------------------------------------------------------------------------
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 4061 (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) : 0.3677800E+03 (-0.1429383E+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 = 903.89288296
-Hartree energ DENC = -2698.50520353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89226747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00246025
eigenvalues EBANDS = -270.22228031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.78002433 eV
energy without entropy = 367.78248459 energy(sigma->0) = 367.78084442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3631135E+03 (-0.3483975E+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 = 903.89288296
-Hartree energ DENC = -2698.50520353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89226747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00445809
eigenvalues EBANDS = -633.34267103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66655196 eV
energy without entropy = 4.66209387 energy(sigma->0) = 4.66506593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001423E+03 (-0.9980887E+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 = 903.89288296
-Hartree energ DENC = -2698.50520353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89226747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01877055
eigenvalues EBANDS = -733.49933083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47579538 eV
energy without entropy = -95.49456593 energy(sigma->0) = -95.48205223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4683474E+01 (-0.4672694E+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 = 903.89288296
-Hartree energ DENC = -2698.50520353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89226747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02622135
eigenvalues EBANDS = -738.19025608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15926984 eV
energy without entropy = -100.18549118 energy(sigma->0) = -100.16801029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9293045E-01 (-0.9288714E-01)
number of electron 50.0000007 magnetization
augmentation part 2.6705201 magnetization
Broyden mixing:
rms(total) = 0.22209E+01 rms(broyden)= 0.22199E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2698.50520353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89226747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02573882
eigenvalues EBANDS = -738.28270400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25220029 eV
energy without entropy = -100.27793910 energy(sigma->0) = -100.26077989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8591934E+01 (-0.3085222E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1098595 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11685E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2801.38821455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62724263
PAW double counting = 3104.74296889 -3043.15427039
entropy T*S EENTRO = 0.02070671
eigenvalues EBANDS = -632.03673332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66026588 eV
energy without entropy = -91.68097259 energy(sigma->0) = -91.66716811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8215520E+00 (-0.1821322E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0222367 magnetization
Broyden mixing:
rms(total) = 0.48316E+00 rms(broyden)= 0.48309E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1393 1.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2827.69152066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71429046
PAW double counting = 4732.36668397 -4670.89346092
entropy T*S EENTRO = 0.01923422
eigenvalues EBANDS = -606.88197510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83871387 eV
energy without entropy = -90.85794810 energy(sigma->0) = -90.84512528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3856357E+00 (-0.5590300E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0453146 magnetization
Broyden mixing:
rms(total) = 0.16867E+00 rms(broyden)= 0.16866E+00
rms(prec ) = 0.23081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2039 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2842.76719282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94770142
PAW double counting = 5441.51801863 -5380.04694193
entropy T*S EENTRO = 0.01829957
eigenvalues EBANDS = -592.65099723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45307821 eV
energy without entropy = -90.47137778 energy(sigma->0) = -90.45917806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8932369E-01 (-0.1389074E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0488032 magnetization
Broyden mixing:
rms(total) = 0.43398E-01 rms(broyden)= 0.43374E-01
rms(prec ) = 0.87134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.3635 1.1091 1.1091 1.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2859.01360789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98429548
PAW double counting = 5750.11843833 -5688.70357263
entropy T*S EENTRO = 0.01804959
eigenvalues EBANDS = -577.29539156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36375452 eV
energy without entropy = -90.38180411 energy(sigma->0) = -90.36977105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6362259E-02 (-0.4670902E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0378545 magnetization
Broyden mixing:
rms(total) = 0.32156E-01 rms(broyden)= 0.32142E-01
rms(prec ) = 0.55177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
2.2743 2.2743 0.9081 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2867.85113256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35129620
PAW double counting = 5784.15749945 -5722.75657198
entropy T*S EENTRO = 0.01745800
eigenvalues EBANDS = -568.80397553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35739226 eV
energy without entropy = -90.37485026 energy(sigma->0) = -90.36321159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3617674E-02 (-0.7156539E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0399272 magnetization
Broyden mixing:
rms(total) = 0.14984E-01 rms(broyden)= 0.14983E-01
rms(prec ) = 0.33778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
2.6987 1.9547 1.0906 1.0906 1.2221 1.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2869.09626563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31208203
PAW double counting = 5732.86738002 -5671.43418656
entropy T*S EENTRO = 0.01737102
eigenvalues EBANDS = -567.55542497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36100994 eV
energy without entropy = -90.37838096 energy(sigma->0) = -90.36680028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3290922E-02 (-0.6960367E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0440810 magnetization
Broyden mixing:
rms(total) = 0.12684E-01 rms(broyden)= 0.12674E-01
rms(prec ) = 0.23319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.6496 2.6496 0.9563 1.1433 1.1433 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2871.57032936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38305762
PAW double counting = 5730.54450486 -5669.09794358
entropy T*S EENTRO = 0.01743878
eigenvalues EBANDS = -565.16906334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36430086 eV
energy without entropy = -90.38173964 energy(sigma->0) = -90.37011378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2934213E-02 (-0.1354559E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0434847 magnetization
Broyden mixing:
rms(total) = 0.81221E-02 rms(broyden)= 0.81211E-02
rms(prec ) = 0.15214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
3.4571 2.4957 2.1575 0.9332 1.0903 1.0903 1.0859 1.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2872.40041652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36137544
PAW double counting = 5708.63390096 -5647.18255456
entropy T*S EENTRO = 0.01724651
eigenvalues EBANDS = -564.32482106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36723507 eV
energy without entropy = -90.38448159 energy(sigma->0) = -90.37298391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3006581E-02 (-0.1343557E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0420061 magnetization
Broyden mixing:
rms(total) = 0.54879E-02 rms(broyden)= 0.54849E-02
rms(prec ) = 0.90146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
4.4034 2.4332 2.4332 1.1417 1.1417 1.0615 0.8930 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2873.93062698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40213101
PAW double counting = 5722.29547924 -5660.84537610
entropy T*S EENTRO = 0.01710830
eigenvalues EBANDS = -562.83699128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37024165 eV
energy without entropy = -90.38734996 energy(sigma->0) = -90.37594442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2411756E-02 (-0.4290250E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0409995 magnetization
Broyden mixing:
rms(total) = 0.41116E-02 rms(broyden)= 0.41102E-02
rms(prec ) = 0.61466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
5.1940 2.6750 2.2765 1.4533 1.0663 1.0663 1.0842 1.0842 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.44283109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41411007
PAW double counting = 5726.64779678 -5665.20077698
entropy T*S EENTRO = 0.01712131
eigenvalues EBANDS = -562.33610765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37265341 eV
energy without entropy = -90.38977471 energy(sigma->0) = -90.37836051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1272062E-02 (-0.5185876E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0426066 magnetization
Broyden mixing:
rms(total) = 0.29787E-02 rms(broyden)= 0.29755E-02
rms(prec ) = 0.43056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
5.8213 2.9226 2.6818 1.7799 1.0343 1.0343 1.1537 1.1537 1.1864 0.9411
0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.36160186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39974290
PAW double counting = 5720.96274807 -5659.51174351
entropy T*S EENTRO = 0.01713737
eigenvalues EBANDS = -562.40824260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37392547 eV
energy without entropy = -90.39106284 energy(sigma->0) = -90.37963793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.9057666E-03 (-0.1708084E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0426727 magnetization
Broyden mixing:
rms(total) = 0.17348E-02 rms(broyden)= 0.17341E-02
rms(prec ) = 0.22768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
6.3902 3.0429 2.5110 2.0439 1.0193 1.0193 1.1283 1.1283 1.0856 0.9478
0.9478 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.44282051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40010682
PAW double counting = 5723.23864949 -5661.78791086
entropy T*S EENTRO = 0.01709008
eigenvalues EBANDS = -562.32798041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37483124 eV
energy without entropy = -90.39192132 energy(sigma->0) = -90.38052793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1371121E-03 (-0.2884275E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0425734 magnetization
Broyden mixing:
rms(total) = 0.10981E-02 rms(broyden)= 0.10978E-02
rms(prec ) = 0.15010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
6.7081 3.5003 2.4856 2.4856 1.6357 1.0165 1.0165 1.1528 1.1528 1.0778
1.0778 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.40925252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39800799
PAW double counting = 5722.82898171 -5661.37812017
entropy T*S EENTRO = 0.01709080
eigenvalues EBANDS = -562.35971031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37496835 eV
energy without entropy = -90.39205915 energy(sigma->0) = -90.38066528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2389972E-03 (-0.4607162E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0422293 magnetization
Broyden mixing:
rms(total) = 0.45583E-03 rms(broyden)= 0.45502E-03
rms(prec ) = 0.63873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
7.3054 3.9936 2.6184 2.3185 1.6393 0.9985 0.9985 1.1009 1.1009 1.0704
1.0704 0.9483 0.8679 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.40883008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39823806
PAW double counting = 5724.18871116 -5662.73807653
entropy T*S EENTRO = 0.01707772
eigenvalues EBANDS = -562.36036183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37520735 eV
energy without entropy = -90.39228506 energy(sigma->0) = -90.38089992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2709263E-04 (-0.2492609E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0422032 magnetization
Broyden mixing:
rms(total) = 0.43976E-03 rms(broyden)= 0.43970E-03
rms(prec ) = 0.58200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
7.4691 4.0946 2.6638 2.0929 2.0929 1.1510 1.1510 1.0742 1.0742 1.1761
1.1761 0.9832 0.9832 0.9544 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.40488003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39812168
PAW double counting = 5724.13996923 -5662.68946335
entropy T*S EENTRO = 0.01707959
eigenvalues EBANDS = -562.36409572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37523444 eV
energy without entropy = -90.39231403 energy(sigma->0) = -90.38092764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4682966E-04 (-0.6618367E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0421943 magnetization
Broyden mixing:
rms(total) = 0.31225E-03 rms(broyden)= 0.31207E-03
rms(prec ) = 0.40353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.7305 4.5801 2.6612 2.6612 2.0226 1.5977 1.0388 1.0388 1.1224 1.1224
1.1270 1.1270 0.9424 0.9424 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.40385555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39839391
PAW double counting = 5723.75422319 -5662.30390569
entropy T*S EENTRO = 0.01708491
eigenvalues EBANDS = -562.36525621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37528127 eV
energy without entropy = -90.39236618 energy(sigma->0) = -90.38097624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1720438E-04 (-0.3489918E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0422615 magnetization
Broyden mixing:
rms(total) = 0.24074E-03 rms(broyden)= 0.24067E-03
rms(prec ) = 0.30338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9418
7.7989 4.7047 2.7421 2.7421 2.2231 1.7462 1.0540 1.0540 1.0562 1.0562
1.0911 1.0911 0.9834 0.9834 0.9011 0.9011 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.38618584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39744807
PAW double counting = 5723.27382990 -5661.82334127
entropy T*S EENTRO = 0.01708343
eigenvalues EBANDS = -562.38216691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37529847 eV
energy without entropy = -90.39238190 energy(sigma->0) = -90.38099295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3206408E-05 (-0.1434102E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0422615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.89288296
-Hartree energ DENC = -2874.38597470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39743852
PAW double counting = 5723.23475651 -5661.78424953
entropy T*S EENTRO = 0.01708176
eigenvalues EBANDS = -562.38238839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37530168 eV
energy without entropy = -90.39238344 energy(sigma->0) = -90.38099560
--------------------------------------------------------------------------------------------------------
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 -79.6390 2 -79.6520 3 -79.6861 4 -79.6622 5 -93.1228
6 -93.0624 7 -93.0197 8 -92.7222 9 -39.6719 10 -39.6524
11 -39.6090 12 -39.5996 13 -39.5874 14 -39.6629 15 -39.5951
16 -39.6387 17 -39.7447 18 -43.9481
E-fermi : -5.7516 XC(G=0): -2.6487 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2215 2.00000
2 -23.9953 2.00000
3 -23.6506 2.00000
4 -23.3240 2.00000
5 -14.0485 2.00000
6 -13.4187 2.00000
7 -12.5792 2.00000
8 -11.5440 2.00000
9 -10.5072 2.00000
10 -9.8429 2.00000
11 -9.4393 2.00000
12 -9.3433 2.00000
13 -8.9478 2.00000
14 -8.5902 2.00000
15 -8.4973 2.00000
16 -8.1889 2.00000
17 -7.8370 2.00000
18 -7.5947 2.00000
19 -7.0954 2.00000
20 -6.8917 2.00000
21 -6.8055 2.00000
22 -6.4467 2.00001
23 -6.3138 2.00052
24 -6.1442 2.01799
25 -5.9124 1.98216
26 -0.0191 0.00000
27 0.0797 0.00000
28 0.5777 0.00000
29 0.6393 0.00000
30 0.7001 0.00000
31 1.1721 0.00000
32 1.3704 0.00000
33 1.5383 0.00000
34 1.5875 0.00000
35 1.7791 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2220 2.00000
2 -23.9958 2.00000
3 -23.6510 2.00000
4 -23.3246 2.00000
5 -14.0487 2.00000
6 -13.4189 2.00000
7 -12.5797 2.00000
8 -11.5445 2.00000
9 -10.5066 2.00000
10 -9.8432 2.00000
11 -9.4411 2.00000
12 -9.3442 2.00000
13 -8.9477 2.00000
14 -8.5907 2.00000
15 -8.4968 2.00000
16 -8.1890 2.00000
17 -7.8380 2.00000
18 -7.5951 2.00000
19 -7.0980 2.00000
20 -6.8930 2.00000
21 -6.8067 2.00000
22 -6.4480 2.00001
23 -6.3154 2.00050
24 -6.1395 2.01936
25 -5.9169 1.99310
26 0.0482 0.00000
27 0.1545 0.00000
28 0.5301 0.00000
29 0.6936 0.00000
30 0.7399 0.00000
31 0.9461 0.00000
32 1.3098 0.00000
33 1.4552 0.00000
34 1.6545 0.00000
35 1.7485 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2220 2.00000
2 -23.9959 2.00000
3 -23.6510 2.00000
4 -23.3246 2.00000
5 -14.0481 2.00000
6 -13.4187 2.00000
7 -12.5817 2.00000
8 -11.5448 2.00000
9 -10.5038 2.00000
10 -9.8425 2.00000
11 -9.4390 2.00000
12 -9.3482 2.00000
13 -8.9473 2.00000
14 -8.5901 2.00000
15 -8.5013 2.00000
16 -8.1905 2.00000
17 -7.8395 2.00000
18 -7.5940 2.00000
19 -7.0959 2.00000
20 -6.8909 2.00000
21 -6.8023 2.00000
22 -6.4527 2.00001
23 -6.3126 2.00053
24 -6.1444 2.01794
25 -5.9069 1.96766
26 -0.0284 0.00000
27 0.1182 0.00000
28 0.5038 0.00000
29 0.6438 0.00000
30 0.9798 0.00000
31 1.0010 0.00000
32 1.1001 0.00000
33 1.5342 0.00000
34 1.6029 0.00000
35 1.6612 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2221 2.00000
2 -23.9958 2.00000
3 -23.6510 2.00000
4 -23.3245 2.00000
5 -14.0488 2.00000
6 -13.4188 2.00000
7 -12.5798 2.00000
8 -11.5447 2.00000
9 -10.5070 2.00000
10 -9.8436 2.00000
11 -9.4407 2.00000
12 -9.3432 2.00000
13 -8.9479 2.00000
14 -8.5901 2.00000
15 -8.4976 2.00000
16 -8.1894 2.00000
17 -7.8381 2.00000
18 -7.5956 2.00000
19 -7.0978 2.00000
20 -6.8897 2.00000
21 -6.8065 2.00000
22 -6.4482 2.00001
23 -6.3148 2.00050
24 -6.1448 2.01782
25 -5.9137 1.98546
26 0.0564 0.00000
27 0.1450 0.00000
28 0.4967 0.00000
29 0.6874 0.00000
30 0.7134 0.00000
31 1.0533 0.00000
32 1.2450 0.00000
33 1.4728 0.00000
34 1.6419 0.00000
35 1.6895 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2219 2.00000
2 -23.9959 2.00000
3 -23.6511 2.00000
4 -23.3245 2.00000
5 -14.0480 2.00000
6 -13.4187 2.00000
7 -12.5818 2.00000
8 -11.5446 2.00000
9 -10.5029 2.00000
10 -9.8424 2.00000
11 -9.4404 2.00000
12 -9.3487 2.00000
13 -8.9467 2.00000
14 -8.5901 2.00000
15 -8.5005 2.00000
16 -8.1900 2.00000
17 -7.8399 2.00000
18 -7.5936 2.00000
19 -7.0973 2.00000
20 -6.8918 2.00000
21 -6.8025 2.00000
22 -6.4532 2.00001
23 -6.3137 2.00052
24 -6.1386 2.01961
25 -5.9109 1.97835
26 0.0117 0.00000
27 0.1813 0.00000
28 0.5793 0.00000
29 0.6635 0.00000
30 0.8297 0.00000
31 1.0690 0.00000
32 1.1836 0.00000
33 1.3288 0.00000
34 1.5150 0.00000
35 1.6271 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2219 2.00000
2 -23.9958 2.00000
3 -23.6510 2.00000
4 -23.3247 2.00000
5 -14.0481 2.00000
6 -13.4185 2.00000
7 -12.5819 2.00000
8 -11.5450 2.00000
9 -10.5033 2.00000
10 -9.8430 2.00000
11 -9.4400 2.00000
12 -9.3477 2.00000
13 -8.9468 2.00000
14 -8.5895 2.00000
15 -8.5013 2.00000
16 -8.1904 2.00000
17 -7.8399 2.00000
18 -7.5941 2.00000
19 -7.0971 2.00000
20 -6.8885 2.00000
21 -6.8023 2.00000
22 -6.4536 2.00001
23 -6.3132 2.00053
24 -6.1442 2.01798
25 -5.9071 1.96815
26 0.0339 0.00000
27 0.1667 0.00000
28 0.4865 0.00000
29 0.6932 0.00000
30 0.8276 0.00000
31 1.0298 0.00000
32 1.1873 0.00000
33 1.4188 0.00000
34 1.5251 0.00000
35 1.6824 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2220 2.00000
2 -23.9958 2.00000
3 -23.6509 2.00000
4 -23.3246 2.00000
5 -14.0487 2.00000
6 -13.4188 2.00000
7 -12.5799 2.00000
8 -11.5446 2.00000
9 -10.5061 2.00000
10 -9.8435 2.00000
11 -9.4419 2.00000
12 -9.3436 2.00000
13 -8.9473 2.00000
14 -8.5900 2.00000
15 -8.4967 2.00000
16 -8.1890 2.00000
17 -7.8387 2.00000
18 -7.5954 2.00000
19 -7.0997 2.00000
20 -6.8904 2.00000
21 -6.8066 2.00000
22 -6.4489 2.00001
23 -6.3157 2.00049
24 -6.1392 2.01944
25 -5.9173 1.99392
26 0.0735 0.00000
27 0.2282 0.00000
28 0.5889 0.00000
29 0.6416 0.00000
30 0.8367 0.00000
31 0.9699 0.00000
32 1.2247 0.00000
33 1.3328 0.00000
34 1.4788 0.00000
35 1.6668 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2217 2.00000
2 -23.9954 2.00000
3 -23.6505 2.00000
4 -23.3242 2.00000
5 -14.0479 2.00000
6 -13.4184 2.00000
7 -12.5816 2.00000
8 -11.5444 2.00000
9 -10.5022 2.00000
10 -9.8425 2.00000
11 -9.4410 2.00000
12 -9.3479 2.00000
13 -8.9459 2.00000
14 -8.5889 2.00000
15 -8.4999 2.00000
16 -8.1896 2.00000
17 -7.8401 2.00000
18 -7.5932 2.00000
19 -7.0985 2.00000
20 -6.8889 2.00000
21 -6.8017 2.00000
22 -6.4538 2.00001
23 -6.3135 2.00052
24 -6.1381 2.01978
25 -5.9105 1.97713
26 0.0619 0.00000
27 0.2217 0.00000
28 0.5737 0.00000
29 0.6125 0.00000
30 0.9298 0.00000
31 1.1245 0.00000
32 1.1808 0.00000
33 1.3343 0.00000
34 1.4920 0.00000
35 1.6331 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.652 -0.018 0.051
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.652 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.769
0.059 -0.075 12.652 -0.018 0.051 -15.546 0.024 -0.068
0.025 -0.032 -0.018 12.652 -0.083 0.024 -15.546 0.111
-0.008 0.010 0.051 -0.083 12.769 -0.068 0.111 -15.704
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.021 0.066 0.028 -0.009
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.164 0.152 2.276 -0.026 0.075 0.285 -0.018 0.052
0.069 0.065 -0.026 2.290 -0.122 -0.018 0.288 -0.085
-0.021 -0.020 0.075 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.60867 1061.18362 -125.68419 -48.47516 -56.80540 -589.27167
Hartree 729.12531 1455.12674 690.15191 -57.94027 -37.35907 -434.13713
E(xc) -204.28818 -203.36446 -204.42764 0.11482 -0.00221 -0.25931
Local -1282.55645 -3061.43587 -1160.23082 115.90843 94.47472 1014.99102
n-local 17.07310 16.62642 15.85487 0.39608 -0.49974 -0.24531
augment 7.51672 6.03137 8.23543 -0.68955 0.01528 0.24414
Kinetic 754.07003 714.98224 765.93807 -9.28807 -0.00344 8.25629
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1350814 -3.3168692 -2.6293041 0.0262751 -0.1798733 -0.4219784
in kB -5.0229564 -5.3142126 -4.2126114 0.0420974 -0.2881889 -0.6760842
external PRESSURE = -4.8499268 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
-----------------------------------------------------------------------------------------------
-.380E+02 0.188E+03 0.601E+02 0.405E+02 -.207E+03 -.684E+02 -.251E+01 0.192E+02 0.822E+01 -.286E-04 -.937E-04 0.299E-03
-.469E+02 -.420E+02 0.135E+03 0.379E+02 0.378E+02 -.147E+03 0.905E+01 0.428E+01 0.124E+02 0.471E-03 0.334E-03 0.201E-03
0.176E+02 0.530E+02 -.142E+03 -.426E+01 -.548E+02 0.152E+03 -.134E+02 0.183E+01 -.987E+01 -.600E-03 -.202E-03 -.890E-04
0.103E+03 -.142E+03 0.431E+02 -.126E+03 0.135E+03 -.715E+02 0.230E+02 0.733E+01 0.284E+02 -.400E-03 0.287E-03 0.174E-03
0.115E+03 0.136E+03 -.651E+01 -.118E+03 -.138E+03 0.615E+01 0.254E+01 0.218E+01 0.363E+00 -.555E-03 -.673E-03 -.161E-04
-.164E+03 0.615E+02 0.258E+02 0.168E+03 -.623E+02 -.255E+02 -.370E+01 0.851E+00 -.322E+00 0.760E-03 -.513E-03 0.208E-03
0.856E+02 -.371E+02 -.147E+03 -.872E+02 0.391E+02 0.150E+03 0.152E+01 -.198E+01 -.277E+01 -.399E-03 0.911E-03 0.192E-04
-.322E+02 -.144E+03 0.475E+02 0.319E+02 0.148E+03 -.477E+02 0.227E+00 -.366E+01 0.134E+00 -.367E-04 0.998E-03 0.704E-04
0.105E+02 0.425E+02 -.264E+02 -.106E+02 -.451E+02 0.282E+02 0.847E-01 0.260E+01 -.180E+01 -.587E-04 -.569E-04 -.846E-05
0.445E+02 0.142E+02 0.277E+02 -.470E+02 -.141E+02 -.296E+02 0.244E+01 -.113E+00 0.200E+01 -.170E-04 -.488E-04 0.706E-04
-.332E+02 0.258E+02 0.348E+02 0.347E+02 -.274E+02 -.372E+02 -.152E+01 0.154E+01 0.238E+01 0.515E-04 -.572E-04 0.925E-05
-.434E+02 0.163E+01 -.302E+02 0.453E+02 -.113E+01 0.326E+02 -.189E+01 -.460E+00 -.247E+01 0.589E-04 -.301E-04 0.131E-04
0.484E+02 0.859E+00 -.202E+02 -.515E+02 -.130E+01 0.207E+02 0.311E+01 0.407E+00 -.469E+00 -.248E-05 0.331E-04 0.163E-04
-.116E+02 -.160E+02 -.467E+02 0.131E+02 0.168E+02 0.493E+02 -.154E+01 -.877E+00 -.260E+01 -.382E-04 0.614E-04 0.207E-04
0.276E+02 -.263E+02 0.236E+02 -.305E+02 0.271E+02 -.241E+02 0.298E+01 -.905E+00 0.475E+00 0.654E-04 0.711E-04 0.343E-04
-.250E+02 -.248E+02 0.307E+02 0.269E+02 0.260E+02 -.329E+02 -.182E+01 -.118E+01 0.223E+01 -.308E-04 0.637E-04 0.273E-04
-.245E+02 -.287E+02 -.245E+02 0.255E+02 0.297E+02 0.272E+02 -.964E+00 -.103E+01 -.268E+01 -.402E-04 0.554E-04 -.435E-04
-.460E+02 -.859E+02 -.164E+02 0.508E+02 0.919E+02 0.173E+02 -.501E+01 -.633E+01 -.952E+00 -.242E-03 -.214E-03 -.254E-04
-----------------------------------------------------------------------------------------------
-.126E+02 -.237E+02 -.326E+02 0.497E-13 0.142E-13 0.426E-13 0.126E+02 0.237E+02 0.326E+02 -.104E-02 0.926E-03 0.981E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67754 2.37706 4.78513 0.014962 0.012133 -0.009176
5.40250 4.75756 3.74510 0.002065 0.019933 -0.020906
3.31063 3.74422 6.65286 -0.066875 0.029659 0.021352
2.78751 6.33278 5.99725 0.128479 0.334038 -0.015411
3.29337 2.43072 5.66755 0.020400 -0.011980 -0.000458
5.93982 3.32150 4.31985 0.006719 0.006209 -0.013605
2.64605 5.16388 7.15331 -0.027852 -0.044118 0.095278
5.32135 6.40166 3.77771 -0.068758 0.033353 -0.051277
3.25111 1.20560 6.51231 -0.006198 0.016283 -0.010490
2.13462 2.48829 4.73146 -0.005364 0.020854 0.036929
6.64061 2.60918 3.22341 0.000815 -0.032732 -0.022237
6.83740 3.54713 5.48783 0.004275 0.039701 0.016198
1.18764 4.96020 7.37545 0.054396 -0.036483 0.010921
3.37586 5.58547 8.38196 -0.031784 -0.036870 0.026272
3.91718 6.84383 3.54031 0.075278 -0.032922 -0.042502
6.19921 6.96396 2.71304 0.059819 -0.009297 -0.004673
5.77843 6.91218 5.10908 0.005772 0.014098 0.003449
3.40004 7.07997 6.13697 -0.166151 -0.321860 -0.019665
-----------------------------------------------------------------------------------
total drift: 0.010009 0.002546 -0.009901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3753016794 eV
energy without entropy= -90.3923834350 energy(sigma->0) = -90.38099560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.216
3 1.235 2.976 0.005 4.216
4 1.244 2.947 0.010 4.201
5 0.671 0.956 0.307 1.934
6 0.671 0.959 0.309 1.939
7 0.673 0.961 0.301 1.935
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 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 161.118
User time (sec): 160.254
System time (sec): 0.864
Elapsed time (sec): 161.220
Maximum memory used (kb): 892500.
Average memory used (kb): N/A
Minor page faults: 141573
Major page faults: 0
Voluntary context switches: 4397