./iterations/neb0_image01_iter30_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 2024.09.29 21:51:51
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 0.472- 5 1.64 6 1.64
2 0.553 0.476 0.368- 6 1.65 8 1.65
3 0.333 0.379 0.659- 5 1.64 7 1.65
4 0.270 0.645 0.622- 18 0.97 7 1.65
5 0.329 0.250 0.558- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.600 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.268 0.515 0.724- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.529 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.318 0.125 0.639- 5 1.49
10 0.214 0.261 0.463- 5 1.49
11 0.673 0.252 0.330- 6 1.48
12 0.684 0.351 0.552- 6 1.49
13 0.123 0.492 0.745- 7 1.48
14 0.341 0.536 0.852- 7 1.49
15 0.388 0.676 0.343- 8 1.49
16 0.616 0.705 0.270- 8 1.50
17 0.561 0.688 0.511- 8 1.50
18 0.343 0.709 0.617- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467898530 0.241858110 0.471904470
0.552501230 0.476061490 0.368106750
0.333282650 0.379491220 0.658981140
0.269960030 0.644696180 0.622079490
0.328529540 0.249591350 0.558208600
0.599557530 0.331282750 0.431168720
0.267505380 0.515423620 0.724423100
0.529375110 0.639269720 0.372657400
0.318031020 0.124942570 0.639349420
0.214085640 0.261086690 0.463270680
0.673038310 0.251774850 0.329634470
0.684300420 0.350690620 0.552279290
0.122971890 0.491653700 0.745494400
0.341377780 0.536311640 0.852388680
0.388397650 0.676455030 0.343461410
0.615656350 0.704927620 0.269606660
0.560663460 0.688464290 0.510900840
0.342953610 0.708536500 0.617142450
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)
0.46789853 0.24185811 0.47190447
0.55250123 0.47606149 0.36810675
0.33328265 0.37949122 0.65898114
0.26996003 0.64469618 0.62207949
0.32852954 0.24959135 0.55820860
0.59955753 0.33128275 0.43116872
0.26750538 0.51542362 0.72442310
0.52937511 0.63926972 0.37265740
0.31803102 0.12494257 0.63934942
0.21408564 0.26108669 0.46327068
0.67303831 0.25177485 0.32963447
0.68430042 0.35069062 0.55227929
0.12297189 0.49165370 0.74549440
0.34137778 0.53631164 0.85238868
0.38839765 0.67645503 0.34346141
0.61565635 0.70492762 0.26960666
0.56066346 0.68846429 0.51090084
0.34295361 0.70853650 0.61714245
position of ions in cartesian coordinates (Angst):
4.67898530 2.41858110 4.71904470
5.52501230 4.76061490 3.68106750
3.33282650 3.79491220 6.58981140
2.69960030 6.44696180 6.22079490
3.28529540 2.49591350 5.58208600
5.99557530 3.31282750 4.31168720
2.67505380 5.15423620 7.24423100
5.29375110 6.39269720 3.72657400
3.18031020 1.24942570 6.39349420
2.14085640 2.61086690 4.63270680
6.73038310 2.51774850 3.29634470
6.84300420 3.50690620 5.52279290
1.22971890 4.91653700 7.45494400
3.41377780 5.36311640 8.52388680
3.88397650 6.76455030 3.43461410
6.15656350 7.04927620 2.69606660
5.60663460 6.88464290 5.10900840
3.42953610 7.08536500 6.17142450
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (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) : 0.3659792E+03 (-0.1429467E+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 = 869.23914056
-Hartree energ DENC = -2664.45016021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82705400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00206497
eigenvalues EBANDS = -271.35954222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.97924515 eV
energy without entropy = 365.98131012 energy(sigma->0) = 365.97993347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3629556E+03 (-0.3496537E+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 = 869.23914056
-Hartree energ DENC = -2664.45016021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82705400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00264024
eigenvalues EBANDS = -634.31989153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.02360105 eV
energy without entropy = 3.02096081 energy(sigma->0) = 3.02272097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9868094E+02 (-0.9833511E+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 = 869.23914056
-Hartree energ DENC = -2664.45016021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82705400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02125981
eigenvalues EBANDS = -733.01945594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65734379 eV
energy without entropy = -95.67860360 energy(sigma->0) = -95.66443039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4495379E+01 (-0.4485224E+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 = 869.23914056
-Hartree energ DENC = -2664.45016021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82705400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02785912
eigenvalues EBANDS = -737.52143389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15272243 eV
energy without entropy = -100.18058155 energy(sigma->0) = -100.16200881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8997687E-01 (-0.8992541E-01)
number of electron 50.0000069 magnetization
augmentation part 2.6745648 magnetization
Broyden mixing:
rms(total) = 0.22174E+01 rms(broyden)= 0.22163E+01
rms(prec ) = 0.27282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2664.45016021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82705400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02737755
eigenvalues EBANDS = -737.61092919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24269930 eV
energy without entropy = -100.27007685 energy(sigma->0) = -100.25182515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8607729E+01 (-0.3109945E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1106013 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2767.26141245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58046753
PAW double counting = 3097.83198652 -3036.24526337
entropy T*S EENTRO = 0.01915113
eigenvalues EBANDS = -631.43419131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63497019 eV
energy without entropy = -91.65412132 energy(sigma->0) = -91.64135390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8119777E+00 (-0.1817719E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0242468 magnetization
Broyden mixing:
rms(total) = 0.48280E+00 rms(broyden)= 0.48273E+00
rms(prec ) = 0.58954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1407 1.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2793.09955005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64925618
PAW double counting = 4706.45311532 -4644.97662666
entropy T*S EENTRO = 0.01818601
eigenvalues EBANDS = -606.74166504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82299248 eV
energy without entropy = -90.84117849 energy(sigma->0) = -90.82905449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816677E+00 (-0.5659249E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0474248 magnetization
Broyden mixing:
rms(total) = 0.16763E+00 rms(broyden)= 0.16761E+00
rms(prec ) = 0.22846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2034 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2808.05158226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88742734
PAW double counting = 5413.40032979 -5351.92589820
entropy T*S EENTRO = 0.01761684
eigenvalues EBANDS = -592.64351004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44132477 eV
energy without entropy = -90.45894161 energy(sigma->0) = -90.44719705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8551236E-01 (-0.1376746E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0505837 magnetization
Broyden mixing:
rms(total) = 0.43251E-01 rms(broyden)= 0.43227E-01
rms(prec ) = 0.85589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.3611 1.1074 1.1074 1.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2824.11396392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92110050
PAW double counting = 5717.81322833 -5656.39519697
entropy T*S EENTRO = 0.01750832
eigenvalues EBANDS = -577.47278042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35581241 eV
energy without entropy = -90.37332073 energy(sigma->0) = -90.36164851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5844368E-02 (-0.4416940E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0399360 magnetization
Broyden mixing:
rms(total) = 0.31389E-01 rms(broyden)= 0.31375E-01
rms(prec ) = 0.54014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.2612 2.2612 0.8973 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2832.64601155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27980789
PAW double counting = 5752.25774297 -5690.85386095
entropy T*S EENTRO = 0.01744310
eigenvalues EBANDS = -569.27938127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34996804 eV
energy without entropy = -90.36741114 energy(sigma->0) = -90.35578241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3701648E-02 (-0.6417409E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0415330 magnetization
Broyden mixing:
rms(total) = 0.15283E-01 rms(broyden)= 0.15282E-01
rms(prec ) = 0.33742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.6569 1.9786 1.0720 1.0720 1.2119 1.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2833.91508412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24791085
PAW double counting = 5703.99779390 -5642.56412261
entropy T*S EENTRO = 0.01727001
eigenvalues EBANDS = -568.01172946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35366969 eV
energy without entropy = -90.37093970 energy(sigma->0) = -90.35942636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3456182E-02 (-0.7038117E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0461658 magnetization
Broyden mixing:
rms(total) = 0.12575E-01 rms(broyden)= 0.12564E-01
rms(prec ) = 0.23123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.6310 2.6114 0.9524 1.1287 1.1287 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2836.20741289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31040122
PAW double counting = 5698.73008944 -5637.28196486
entropy T*S EENTRO = 0.01711052
eigenvalues EBANDS = -565.79964106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35712587 eV
energy without entropy = -90.37423639 energy(sigma->0) = -90.36282938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2805210E-02 (-0.1263457E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0454402 magnetization
Broyden mixing:
rms(total) = 0.76461E-02 rms(broyden)= 0.76454E-02
rms(prec ) = 0.14773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
3.4432 2.4616 2.0699 0.9326 1.0871 1.0871 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2837.16773622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29896111
PAW double counting = 5679.61543866 -5618.16405617
entropy T*S EENTRO = 0.01713414
eigenvalues EBANDS = -564.83396436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35993108 eV
energy without entropy = -90.37706523 energy(sigma->0) = -90.36564246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2943889E-02 (-0.1608002E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0437001 magnetization
Broyden mixing:
rms(total) = 0.58763E-02 rms(broyden)= 0.58725E-02
rms(prec ) = 0.94068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
4.3604 2.5691 2.2613 1.1325 1.1325 1.0574 0.9100 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2838.63874455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33584120
PAW double counting = 5691.49645187 -5630.04616164
entropy T*S EENTRO = 0.01709701
eigenvalues EBANDS = -563.40165062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36287497 eV
energy without entropy = -90.37997198 energy(sigma->0) = -90.36857397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2174894E-02 (-0.3783051E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0429257 magnetization
Broyden mixing:
rms(total) = 0.39891E-02 rms(broyden)= 0.39878E-02
rms(prec ) = 0.60809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
5.1032 2.6715 2.3244 1.0585 1.0585 1.3697 1.0800 1.0800 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.06908122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34327442
PAW double counting = 5694.00407118 -5632.55597942
entropy T*S EENTRO = 0.01703526
eigenvalues EBANDS = -562.97866184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36504986 eV
energy without entropy = -90.38208512 energy(sigma->0) = -90.37072828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1254936E-02 (-0.5671149E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0444051 magnetization
Broyden mixing:
rms(total) = 0.33656E-02 rms(broyden)= 0.33623E-02
rms(prec ) = 0.47512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
5.7527 2.9169 2.5837 1.7407 0.9954 0.9954 1.1222 1.1222 1.0241 1.0241
0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.08464684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33484591
PAW double counting = 5690.61068974 -5629.15932059
entropy T*S EENTRO = 0.01699505
eigenvalues EBANDS = -562.95915983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36630480 eV
energy without entropy = -90.38329985 energy(sigma->0) = -90.37196982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.8730990E-03 (-0.1515533E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0445576 magnetization
Broyden mixing:
rms(total) = 0.19826E-02 rms(broyden)= 0.19820E-02
rms(prec ) = 0.25947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
6.3722 2.9855 2.4349 2.0668 0.9903 0.9903 1.1200 1.1200 1.0363 1.0363
0.8637 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.14937799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33324736
PAW double counting = 5691.47709525 -5630.02552406
entropy T*S EENTRO = 0.01700488
eigenvalues EBANDS = -562.89391509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36717790 eV
energy without entropy = -90.38418277 energy(sigma->0) = -90.37284619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2114752E-03 (-0.4521993E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0445332 magnetization
Broyden mixing:
rms(total) = 0.12209E-02 rms(broyden)= 0.12205E-02
rms(prec ) = 0.16517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
6.8254 3.6298 2.5832 2.3365 1.6126 0.9910 0.9910 1.1246 1.1246 1.0584
1.0584 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.09691733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32987670
PAW double counting = 5691.02988578 -5629.57783922
entropy T*S EENTRO = 0.01700304
eigenvalues EBANDS = -562.94369011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36738937 eV
energy without entropy = -90.38439241 energy(sigma->0) = -90.37305705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2384883E-03 (-0.5343109E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0440618 magnetization
Broyden mixing:
rms(total) = 0.58624E-03 rms(broyden)= 0.58528E-03
rms(prec ) = 0.79049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
7.3229 3.9635 2.6298 2.2858 1.6264 0.9876 0.9876 1.0986 1.0986 1.0774
1.0774 1.0154 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.12845545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33188835
PAW double counting = 5693.32715416 -5631.87579004
entropy T*S EENTRO = 0.01700115
eigenvalues EBANDS = -562.91371778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36762786 eV
energy without entropy = -90.38462901 energy(sigma->0) = -90.37329491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3443282E-04 (-0.3490671E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0440492 magnetization
Broyden mixing:
rms(total) = 0.51931E-03 rms(broyden)= 0.51925E-03
rms(prec ) = 0.66852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9563
7.5038 4.2343 2.6367 2.1912 2.1912 1.0038 1.0038 1.1535 1.1535 1.2244
1.2244 1.0099 1.0099 0.9266 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.11675262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33141178
PAW double counting = 5693.03885453 -5631.58754074
entropy T*S EENTRO = 0.01699940
eigenvalues EBANDS = -562.92492641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36766230 eV
energy without entropy = -90.38466169 energy(sigma->0) = -90.37332876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.4794354E-04 (-0.8202125E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0441192 magnetization
Broyden mixing:
rms(total) = 0.18656E-03 rms(broyden)= 0.18633E-03
rms(prec ) = 0.24454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9708
7.7101 4.6529 2.6689 2.6689 2.0010 1.5942 0.9947 0.9947 1.1339 1.1339
1.1460 1.1460 0.9495 0.9495 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.10346204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33098120
PAW double counting = 5692.26488221 -5630.81354905
entropy T*S EENTRO = 0.01699671
eigenvalues EBANDS = -562.93785102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36771024 eV
energy without entropy = -90.38470695 energy(sigma->0) = -90.37337581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1057435E-04 (-0.2991217E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0441686 magnetization
Broyden mixing:
rms(total) = 0.18281E-03 rms(broyden)= 0.18267E-03
rms(prec ) = 0.23232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
7.7884 4.8123 2.7553 2.7553 2.0083 1.7373 1.1610 1.1610 1.0089 1.0089
1.1196 1.1196 0.9650 0.9650 0.9129 0.9129 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.09860228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33071961
PAW double counting = 5692.04014224 -5630.58874497
entropy T*S EENTRO = 0.01699405
eigenvalues EBANDS = -562.94252122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36772081 eV
energy without entropy = -90.38471486 energy(sigma->0) = -90.37338550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2627222E-05 (-0.8499169E-07)
number of electron 50.0000058 magnetization
augmentation part 2.0441686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.23914056
-Hartree energ DENC = -2839.09957245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33077498
PAW double counting = 5692.09738402 -5630.64600134
entropy T*S EENTRO = 0.01699361
eigenvalues EBANDS = -562.94159403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36772344 eV
energy without entropy = -90.38471705 energy(sigma->0) = -90.37338798
--------------------------------------------------------------------------------------------------------
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 -79.6360 2 -79.7170 3 -79.6389 4 -79.6927 5 -93.1123
6 -93.1148 7 -92.9794 8 -92.8513 9 -39.6554 10 -39.6263
11 -39.6293 12 -39.6111 13 -39.5120 14 -39.6382 15 -39.7197
16 -39.7512 17 -39.8500 18 -43.9885
E-fermi : -5.7633 XC(G=0): -2.6542 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1975 2.00000
2 -24.0060 2.00000
3 -23.6420 2.00000
4 -23.3122 2.00000
5 -14.0737 2.00000
6 -13.4790 2.00000
7 -12.6667 2.00000
8 -11.6190 2.00000
9 -10.5467 2.00000
10 -9.7788 2.00000
11 -9.4272 2.00000
12 -9.2915 2.00000
13 -8.9641 2.00000
14 -8.5672 2.00000
15 -8.4390 2.00000
16 -8.1945 2.00000
17 -7.8959 2.00000
18 -7.6478 2.00000
19 -7.1049 2.00000
20 -6.9143 2.00000
21 -6.7549 2.00000
22 -6.5191 2.00000
23 -6.3376 2.00038
24 -6.1558 2.01802
25 -5.9243 1.98273
26 -0.0392 0.00000
27 0.0183 0.00000
28 0.5530 0.00000
29 0.6415 0.00000
30 0.7177 0.00000
31 1.1605 0.00000
32 1.3628 0.00000
33 1.5431 0.00000
34 1.6307 0.00000
35 1.7158 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1981 2.00000
2 -24.0065 2.00000
3 -23.6424 2.00000
4 -23.3127 2.00000
5 -14.0740 2.00000
6 -13.4793 2.00000
7 -12.6672 2.00000
8 -11.6195 2.00000
9 -10.5463 2.00000
10 -9.7784 2.00000
11 -9.4297 2.00000
12 -9.2920 2.00000
13 -8.9641 2.00000
14 -8.5677 2.00000
15 -8.4386 2.00000
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18 -7.6483 2.00000
19 -7.1072 2.00000
20 -6.9158 2.00000
21 -6.7558 2.00000
22 -6.5203 2.00000
23 -6.3397 2.00036
24 -6.1511 2.01936
25 -5.9288 1.99348
26 -0.0227 0.00000
27 0.1333 0.00000
28 0.5709 0.00000
29 0.6665 0.00000
30 0.7686 0.00000
31 0.9642 0.00000
32 1.3013 0.00000
33 1.4377 0.00000
34 1.6673 0.00000
35 1.7005 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1981 2.00000
2 -24.0065 2.00000
3 -23.6423 2.00000
4 -23.3126 2.00000
5 -14.0734 2.00000
6 -13.4790 2.00000
7 -12.6690 2.00000
8 -11.6197 2.00000
9 -10.5439 2.00000
10 -9.7789 2.00000
11 -9.4275 2.00000
12 -9.2940 2.00000
13 -8.9638 2.00000
14 -8.5667 2.00000
15 -8.4437 2.00000
16 -8.1959 2.00000
17 -7.8993 2.00000
18 -7.6476 2.00000
19 -7.1045 2.00000
20 -6.9158 2.00000
21 -6.7513 2.00000
22 -6.5236 2.00000
23 -6.3355 2.00040
24 -6.1564 2.01783
25 -5.9189 1.96842
26 -0.0421 0.00000
27 0.0465 0.00000
28 0.5015 0.00000
29 0.6593 0.00000
30 0.9295 0.00000
31 0.9843 0.00000
32 1.1531 0.00000
33 1.4809 0.00000
34 1.5650 0.00000
35 1.7297 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1981 2.00000
2 -24.0065 2.00000
3 -23.6424 2.00000
4 -23.3126 2.00000
5 -14.0741 2.00000
6 -13.4791 2.00000
7 -12.6671 2.00000
8 -11.6198 2.00000
9 -10.5464 2.00000
10 -9.7795 2.00000
11 -9.4284 2.00000
12 -9.2923 2.00000
13 -8.9637 2.00000
14 -8.5663 2.00000
15 -8.4395 2.00000
16 -8.1958 2.00000
17 -7.8969 2.00000
18 -7.6486 2.00000
19 -7.1072 2.00000
20 -6.9130 2.00000
21 -6.7549 2.00000
22 -6.5199 2.00000
23 -6.3395 2.00036
24 -6.1569 2.01770
25 -5.9255 1.98559
26 -0.0207 0.00000
27 0.1470 0.00000
28 0.4749 0.00000
29 0.6999 0.00000
30 0.7588 0.00000
31 1.0131 0.00000
32 1.2616 0.00000
33 1.4161 0.00000
34 1.6410 0.00000
35 1.6951 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1981 2.00000
2 -24.0065 2.00000
3 -23.6424 2.00000
4 -23.3125 2.00000
5 -14.0734 2.00000
6 -13.4790 2.00000
7 -12.6691 2.00000
8 -11.6195 2.00000
9 -10.5432 2.00000
10 -9.7782 2.00000
11 -9.4295 2.00000
12 -9.2941 2.00000
13 -8.9632 2.00000
14 -8.5665 2.00000
15 -8.4431 2.00000
16 -8.1953 2.00000
17 -7.8999 2.00000
18 -7.6475 2.00000
19 -7.1062 2.00000
20 -6.9165 2.00000
21 -6.7513 2.00000
22 -6.5241 2.00000
23 -6.3369 2.00038
24 -6.1508 2.01944
25 -5.9227 1.97858
26 -0.0248 0.00000
27 0.1199 0.00000
28 0.5817 0.00000
29 0.7164 0.00000
30 0.8545 0.00000
31 1.0314 0.00000
32 1.2070 0.00000
33 1.2957 0.00000
34 1.5491 0.00000
35 1.5914 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1979 2.00000
2 -24.0064 2.00000
3 -23.6424 2.00000
4 -23.3128 2.00000
5 -14.0735 2.00000
6 -13.4787 2.00000
7 -12.6691 2.00000
8 -11.6199 2.00000
9 -10.5433 2.00000
10 -9.7793 2.00000
11 -9.4282 2.00000
12 -9.2944 2.00000
13 -8.9628 2.00000
14 -8.5652 2.00000
15 -8.4439 2.00000
16 -8.1965 2.00000
17 -7.8997 2.00000
18 -7.6479 2.00000
19 -7.1058 2.00000
20 -6.9139 2.00000
21 -6.7505 2.00000
22 -6.5238 2.00000
23 -6.3367 2.00039
24 -6.1566 2.01778
25 -5.9187 1.96804
26 0.0215 0.00000
27 0.0936 0.00000
28 0.4954 0.00000
29 0.7018 0.00000
30 0.8291 0.00000
31 1.0283 0.00000
32 1.1346 0.00000
33 1.3864 0.00000
34 1.4900 0.00000
35 1.7267 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1979 2.00000
2 -24.0065 2.00000
3 -23.6423 2.00000
4 -23.3127 2.00000
5 -14.0740 2.00000
6 -13.4790 2.00000
7 -12.6673 2.00000
8 -11.6196 2.00000
9 -10.5457 2.00000
10 -9.7788 2.00000
11 -9.4303 2.00000
12 -9.2923 2.00000
13 -8.9632 2.00000
14 -8.5662 2.00000
15 -8.4388 2.00000
16 -8.1952 2.00000
17 -7.8975 2.00000
18 -7.6485 2.00000
19 -7.1086 2.00000
20 -6.9138 2.00000
21 -6.7547 2.00000
22 -6.5207 2.00000
23 -6.3408 2.00035
24 -6.1513 2.01932
25 -5.9290 1.99392
26 -0.0106 0.00000
27 0.2298 0.00000
28 0.6203 0.00000
29 0.6687 0.00000
30 0.8421 0.00000
31 0.9712 0.00000
32 1.2009 0.00000
33 1.2955 0.00000
34 1.4595 0.00000
35 1.5697 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1976 2.00000
2 -24.0061 2.00000
3 -23.6420 2.00000
4 -23.3123 2.00000
5 -14.0733 2.00000
6 -13.4786 2.00000
7 -12.6689 2.00000
8 -11.6194 2.00000
9 -10.5424 2.00000
10 -9.7783 2.00000
11 -9.4299 2.00000
12 -9.2941 2.00000
13 -8.9619 2.00000
14 -8.5646 2.00000
15 -8.4427 2.00000
16 -8.1957 2.00000
17 -7.9000 2.00000
18 -7.6471 2.00000
19 -7.1069 2.00000
20 -6.9140 2.00000
21 -6.7498 2.00000
22 -6.5242 2.00000
23 -6.3375 2.00038
24 -6.1505 2.01955
25 -5.9222 1.97725
26 0.0247 0.00000
27 0.1656 0.00000
28 0.5861 0.00000
29 0.6450 0.00000
30 0.9550 0.00000
31 1.1210 0.00000
32 1.1622 0.00000
33 1.3086 0.00000
34 1.5133 0.00000
35 1.5442 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
13.670 -16.749 -0.046 -0.022 0.004 0.058 0.028 -0.005
-16.749 20.551 0.058 0.028 -0.006 -0.074 -0.036 0.007
-0.046 0.058 -10.239 0.010 -0.037 12.647 -0.014 0.049
-0.022 0.028 0.010 -10.239 0.059 -0.014 12.647 -0.079
0.004 -0.006 -0.037 0.059 -10.336 0.049 -0.079 12.776
0.058 -0.074 12.647 -0.014 0.049 -15.539 0.019 -0.066
0.028 -0.036 -0.014 12.647 -0.079 0.019 -15.539 0.107
-0.005 0.007 0.049 -0.079 12.776 -0.066 0.107 -15.713
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.160 0.076 -0.014 0.065 0.031 -0.006
0.573 0.141 0.149 0.072 -0.014 0.030 0.014 -0.003
0.160 0.149 2.270 -0.019 0.071 0.282 -0.014 0.050
0.076 0.072 -0.019 2.286 -0.119 -0.014 0.285 -0.082
-0.014 -0.014 0.071 -0.119 2.464 0.050 -0.082 0.414
0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.414 0.014 -0.023 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -14.20783 999.43107 -115.98613 -63.37386 -31.73668 -576.90940
Hartree 728.50354 1410.59639 700.01343 -61.66748 -14.03515 -422.28387
E(xc) -204.13901 -203.33137 -204.38244 0.08794 -0.01843 -0.29312
Local -1293.90060 -2959.31379 -1180.69268 133.84801 43.64597 988.10094
n-local 16.85161 16.03490 15.81041 -0.18233 -0.91079 0.02003
augment 7.24444 6.32174 8.32476 -0.60317 0.22379 0.36621
Kinetic 749.55514 718.38561 765.99821 -7.44777 3.31289 10.50146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5596584 -4.3423950 -3.3813861 0.6613449 0.4816037 -0.4977561
in kB -4.1010267 -6.9572868 -5.4175801 1.0595918 0.7716145 -0.7974936
external PRESSURE = -5.4919645 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.184E+03 0.638E+02 0.325E+02 -.203E+03 -.729E+02 -.180E+01 0.188E+02 0.908E+01 -.289E-04 -.442E-03 0.318E-03
-.611E+02 -.436E+02 0.133E+03 0.566E+02 0.392E+02 -.146E+03 0.465E+01 0.421E+01 0.135E+02 0.325E-03 0.350E-03 0.329E-03
0.138E+02 0.483E+02 -.125E+03 -.239E+00 -.494E+02 0.132E+03 -.135E+02 0.103E+01 -.767E+01 -.279E-03 -.222E-03 0.220E-03
0.107E+03 -.151E+03 0.217E+02 -.138E+03 0.150E+03 -.400E+02 0.313E+02 0.832E+00 0.183E+02 -.365E-03 0.594E-03 0.129E-03
0.119E+03 0.131E+03 -.121E+01 -.121E+03 -.133E+03 0.660E+00 0.258E+01 0.217E+01 0.619E+00 -.292E-03 -.271E-03 0.254E-03
-.163E+03 0.599E+02 0.192E+02 0.167E+03 -.619E+02 -.182E+02 -.365E+01 0.204E+01 -.105E+01 0.580E-03 -.898E-03 0.467E-03
0.728E+02 -.276E+02 -.148E+03 -.753E+02 0.282E+02 0.151E+03 0.230E+01 -.702E+00 -.315E+01 -.142E-03 0.396E-03 -.178E-04
-.205E+02 -.142E+03 0.456E+02 0.197E+02 0.146E+03 -.456E+02 0.943E+00 -.378E+01 -.515E-01 -.158E-03 0.129E-02 0.748E-04
0.125E+02 0.426E+02 -.245E+02 -.127E+02 -.451E+02 0.263E+02 0.225E+00 0.264E+01 -.172E+01 -.449E-04 -.704E-04 0.311E-04
0.442E+02 0.120E+02 0.286E+02 -.466E+02 -.118E+02 -.306E+02 0.241E+01 -.235E+00 0.202E+01 -.410E-04 -.479E-04 0.566E-04
-.339E+02 0.275E+02 0.319E+02 0.355E+02 -.291E+02 -.342E+02 -.159E+01 0.175E+01 0.218E+01 0.669E-04 -.109E-03 -.495E-05
-.418E+02 0.234E+01 -.316E+02 0.436E+02 -.183E+01 0.341E+02 -.179E+01 -.368E+00 -.256E+01 0.783E-04 -.483E-04 0.735E-04
0.485E+02 0.319E+01 -.206E+02 -.517E+02 -.371E+01 0.211E+02 0.315E+01 0.495E+00 -.448E+00 -.276E-04 0.117E-04 0.270E-04
-.123E+02 -.101E+02 -.467E+02 0.138E+02 0.107E+02 0.493E+02 -.154E+01 -.384E+00 -.271E+01 -.540E-05 0.357E-04 0.457E-04
0.295E+02 -.237E+02 0.228E+02 -.326E+02 0.244E+02 -.234E+02 0.300E+01 -.807E+00 0.608E+00 0.192E-04 0.116E-03 0.158E-04
-.236E+02 -.263E+02 0.293E+02 0.255E+02 0.277E+02 -.313E+02 -.176E+01 -.136E+01 0.216E+01 -.180E-04 0.113E-03 -.134E-04
-.210E+02 -.288E+02 -.246E+02 0.218E+02 0.298E+02 0.273E+02 -.664E+00 -.965E+00 -.276E+01 -.351E-04 0.107E-03 0.216E-04
-.568E+02 -.773E+02 -.726E+00 0.629E+02 0.827E+02 0.205E+00 -.609E+01 -.560E+01 0.594E+00 -.224E-03 -.107E-03 0.436E-04
-----------------------------------------------------------------------------------------------
-.182E+02 -.197E+02 -.269E+02 -.114E-12 0.284E-13 -.844E-13 0.182E+02 0.197E+02 0.269E+02 -.591E-03 0.795E-03 0.207E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67899 2.41858 4.71904 -0.028400 -0.014089 0.008686
5.52501 4.76061 3.68107 0.090754 -0.135991 0.011618
3.33283 3.79491 6.58981 0.045331 -0.079293 -0.119335
2.69960 6.44696 6.22079 0.066653 0.118162 0.035825
3.28530 2.49591 5.58209 -0.055332 0.070012 0.067436
5.99558 3.31283 4.31169 -0.064729 0.081633 -0.034107
2.67505 5.15424 7.24423 -0.118255 -0.155275 0.047287
5.29375 6.39270 3.72657 0.073815 -0.057954 0.011481
3.18031 1.24943 6.39349 0.020987 0.057867 -0.009378
2.14086 2.61087 4.63271 0.009829 0.024431 0.029704
6.73038 2.51775 3.29634 -0.015936 0.111693 -0.109654
6.84300 3.50691 5.52279 -0.030496 0.144167 -0.003537
1.22972 4.91654 7.45494 -0.107349 -0.028924 0.066016
3.41378 5.36312 8.52389 0.013246 0.164411 -0.102612
3.88398 6.76455 3.43461 -0.079297 -0.133088 -0.046045
6.15656 7.04928 2.69607 0.054105 -0.051505 0.148231
5.60663 6.88464 5.10901 0.088527 0.071711 -0.073816
3.42954 7.08537 6.17142 0.036547 -0.187968 0.072201
-----------------------------------------------------------------------------------
total drift: -0.009420 0.003585 0.012997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3677234405 eV
energy without entropy= -90.3847170538 energy(sigma->0) = -90.37338798
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.215
2 1.231 2.975 0.004 4.210
3 1.234 2.976 0.004 4.215
4 1.243 2.950 0.010 4.203
5 0.671 0.955 0.306 1.931
6 0.670 0.953 0.304 1.927
7 0.673 0.961 0.303 1.936
8 0.685 0.974 0.203 1.862
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 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.383
User time (sec): 159.555
System time (sec): 0.828
Elapsed time (sec): 160.602
Maximum memory used (kb): 893352.
Average memory used (kb): N/A
Minor page faults: 122669
Major page faults: 0
Voluntary context switches: 2815