iterations/neb0_image01_iter183_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 05:01:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.254 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.376 0.672- 5 1.64 7 1.65
4 0.268 0.641 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.319- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 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)
0.464696650 0.254459300 0.477073420
0.556718450 0.476658290 0.352726390
0.325323130 0.376432230 0.672275820
0.268122550 0.640734800 0.628440510
0.327274210 0.251302790 0.566636680
0.598040050 0.336074360 0.426956510
0.255941730 0.513358010 0.733037290
0.537685740 0.639928660 0.362534950
0.326730180 0.124250140 0.644234110
0.210314700 0.259619040 0.474190760
0.666924360 0.250258430 0.327216120
0.684189430 0.367018320 0.544829960
0.109611650 0.493983280 0.751044030
0.326742670 0.540682450 0.861177690
0.400061710 0.677201970 0.318908870
0.638743860 0.707288620 0.276238960
0.557181920 0.685352170 0.504427270
0.355782950 0.677914980 0.609108550
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)
0.46469665 0.25445930 0.47707342
0.55671845 0.47665829 0.35272639
0.32532313 0.37643223 0.67227582
0.26812255 0.64073480 0.62844051
0.32727421 0.25130279 0.56663668
0.59804005 0.33607436 0.42695651
0.25594173 0.51335801 0.73303729
0.53768574 0.63992866 0.36253495
0.32673018 0.12425014 0.64423411
0.21031470 0.25961904 0.47419076
0.66692436 0.25025843 0.32721612
0.68418943 0.36701832 0.54482996
0.10961165 0.49398328 0.75104403
0.32674267 0.54068245 0.86117769
0.40006171 0.67720197 0.31890887
0.63874386 0.70728862 0.27623896
0.55718192 0.68535217 0.50442727
0.35578295 0.67791498 0.60910855
position of ions in cartesian coordinates (Angst):
4.64696650 2.54459300 4.77073420
5.56718450 4.76658290 3.52726390
3.25323130 3.76432230 6.72275820
2.68122550 6.40734800 6.28440510
3.27274210 2.51302790 5.66636680
5.98040050 3.36074360 4.26956510
2.55941730 5.13358010 7.33037290
5.37685740 6.39928660 3.62534950
3.26730180 1.24250140 6.44234110
2.10314700 2.59619040 4.74190760
6.66924360 2.50258430 3.27216120
6.84189430 3.67018320 5.44829960
1.09611650 4.93983280 7.51044030
3.26742670 5.40682450 8.61177690
4.00061710 6.77201970 3.18908870
6.38743860 7.07288620 2.76238960
5.57181920 6.85352170 5.04427270
3.55782950 6.77914980 6.09108550
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4059 (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) : 0.3653732E+03 (-0.1429607E+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 = 837.95464227
-Hartree energ DENC = -2632.96976898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82522193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00085038
eigenvalues EBANDS = -272.16253718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.37322640 eV
energy without entropy = 365.37237602 energy(sigma->0) = 365.37294294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3622220E+03 (-0.3492760E+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 = 837.95464227
-Hartree energ DENC = -2632.96976898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82522193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00275830
eigenvalues EBANDS = -634.38641830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15125320 eV
energy without entropy = 3.14849490 energy(sigma->0) = 3.15033377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872933E+02 (-0.9837958E+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 = 837.95464227
-Hartree energ DENC = -2632.96976898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82522193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02205314
eigenvalues EBANDS = -733.13504692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57808057 eV
energy without entropy = -95.60013371 energy(sigma->0) = -95.58543162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4628472E+01 (-0.4617481E+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 = 837.95464227
-Hartree energ DENC = -2632.96976898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82522193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02954881
eigenvalues EBANDS = -737.77101476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20655275 eV
energy without entropy = -100.23610156 energy(sigma->0) = -100.21640235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9313903E-01 (-0.9308997E-01)
number of electron 49.9999939 magnetization
augmentation part 2.6724618 magnetization
Broyden mixing:
rms(total) = 0.22185E+01 rms(broyden)= 0.22175E+01
rms(prec ) = 0.27287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2632.96976898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82522193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02909477
eigenvalues EBANDS = -737.86369975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29969178 eV
energy without entropy = -100.32878655 energy(sigma->0) = -100.30939004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8621409E+01 (-0.3105011E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1083787 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01
rms(prec ) = 0.12957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2735.85902571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59196033
PAW double counting = 3100.58997734 -3039.00046653
entropy T*S EENTRO = 0.02357524
eigenvalues EBANDS = -631.61409731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67828318 eV
energy without entropy = -91.70185842 energy(sigma->0) = -91.68614159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7962466E+00 (-0.1831278E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0218743 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48362E+00
rms(prec ) = 0.58863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1424 1.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2761.81325007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67021838
PAW double counting = 4713.18213734 -4651.70008345
entropy T*S EENTRO = 0.02137357
eigenvalues EBANDS = -606.83222582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88203659 eV
energy without entropy = -90.90341016 energy(sigma->0) = -90.88916111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3742177E+00 (-0.5498771E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0449240 magnetization
Broyden mixing:
rms(total) = 0.16727E+00 rms(broyden)= 0.16726E+00
rms(prec ) = 0.22645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2026 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2776.62200774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90545328
PAW double counting = 5425.78892639 -5364.30743579
entropy T*S EENTRO = 0.01896444
eigenvalues EBANDS = -592.88151296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50781891 eV
energy without entropy = -90.52678335 energy(sigma->0) = -90.51414039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8249799E-01 (-0.1329089E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0481681 magnetization
Broyden mixing:
rms(total) = 0.42253E-01 rms(broyden)= 0.42231E-01
rms(prec ) = 0.83204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.3888 1.1080 1.1080 1.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2792.40666613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92997394
PAW double counting = 5730.75490843 -5669.32896684
entropy T*S EENTRO = 0.01780798
eigenvalues EBANDS = -577.98217175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42532092 eV
energy without entropy = -90.44312889 energy(sigma->0) = -90.43125691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4634020E-02 (-0.4689993E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0371492 magnetization
Broyden mixing:
rms(total) = 0.32114E-01 rms(broyden)= 0.32099E-01
rms(prec ) = 0.53656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
2.2833 2.2833 0.9288 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2801.05701000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30055151
PAW double counting = 5767.03397388 -5705.62313682
entropy T*S EENTRO = 0.01710010
eigenvalues EBANDS = -569.68195903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42068690 eV
energy without entropy = -90.43778699 energy(sigma->0) = -90.42638693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4134948E-02 (-0.8027274E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0408311 magnetization
Broyden mixing:
rms(total) = 0.11918E-01 rms(broyden)= 0.11915E-01
rms(prec ) = 0.30375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6602 1.9510 1.0019 1.2536 1.2205 1.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2801.67798528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22846204
PAW double counting = 5708.95131292 -5647.50470412
entropy T*S EENTRO = 0.01681644
eigenvalues EBANDS = -569.02851731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42482184 eV
energy without entropy = -90.44163829 energy(sigma->0) = -90.43042732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3290450E-02 (-0.6310631E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0443155 magnetization
Broyden mixing:
rms(total) = 0.13004E-01 rms(broyden)= 0.12996E-01
rms(prec ) = 0.22874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.6324 2.5738 0.9492 1.1245 1.1245 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2804.19798765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31083673
PAW double counting = 5713.00391576 -5651.54794608
entropy T*S EENTRO = 0.01643735
eigenvalues EBANDS = -566.60316186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42811229 eV
energy without entropy = -90.44454964 energy(sigma->0) = -90.43359141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2442240E-02 (-0.1603254E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0423420 magnetization
Broyden mixing:
rms(total) = 0.74707E-02 rms(broyden)= 0.74690E-02
rms(prec ) = 0.14464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
3.2326 2.5634 1.9579 0.9315 1.0895 1.0895 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2805.14882944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30801899
PAW double counting = 5698.29312163 -5636.83589239
entropy T*S EENTRO = 0.01634570
eigenvalues EBANDS = -565.65311248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43055453 eV
energy without entropy = -90.44690024 energy(sigma->0) = -90.43600310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3230288E-02 (-0.1472871E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0409950 magnetization
Broyden mixing:
rms(total) = 0.68806E-02 rms(broyden)= 0.68775E-02
rms(prec ) = 0.10074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
4.3616 2.4221 2.4221 1.1508 1.1508 1.0526 0.8807 0.9565 0.9565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2806.57415984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34220073
PAW double counting = 5706.84228581 -5645.38487260
entropy T*S EENTRO = 0.01615715
eigenvalues EBANDS = -564.26518954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43378482 eV
energy without entropy = -90.44994197 energy(sigma->0) = -90.43917054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1531479E-02 (-0.2891589E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0401898 magnetization
Broyden mixing:
rms(total) = 0.54360E-02 rms(broyden)= 0.54351E-02
rms(prec ) = 0.77243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.8101 2.4989 2.4989 1.0636 1.0636 1.1182 1.1182 1.1100 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2807.05257632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35535227
PAW double counting = 5709.69968542 -5648.24424659
entropy T*S EENTRO = 0.01606852
eigenvalues EBANDS = -563.79939306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43531630 eV
energy without entropy = -90.45138482 energy(sigma->0) = -90.44067248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1393554E-02 (-0.1153894E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0424797 magnetization
Broyden mixing:
rms(total) = 0.41101E-02 rms(broyden)= 0.41041E-02
rms(prec ) = 0.56833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
5.8521 2.8284 2.5999 1.7580 1.0250 1.0250 1.1095 1.1095 0.9858 0.9858
0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2806.94764833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33946507
PAW double counting = 5703.47485568 -5642.01496809
entropy T*S EENTRO = 0.01607817
eigenvalues EBANDS = -563.89428582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43670985 eV
energy without entropy = -90.45278803 energy(sigma->0) = -90.44206925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7912107E-03 (-0.1515427E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0423790 magnetization
Broyden mixing:
rms(total) = 0.35119E-02 rms(broyden)= 0.35117E-02
rms(prec ) = 0.43823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
6.3366 3.0057 2.2919 2.2919 1.0098 1.0098 1.1241 1.1241 1.0157 1.0157
0.9786 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2807.01498060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33835304
PAW double counting = 5704.44971968 -5642.99085953
entropy T*S EENTRO = 0.01609284
eigenvalues EBANDS = -563.82561996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43750107 eV
energy without entropy = -90.45359390 energy(sigma->0) = -90.44286534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2869461E-03 (-0.7048285E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0423199 magnetization
Broyden mixing:
rms(total) = 0.21291E-02 rms(broyden)= 0.21287E-02
rms(prec ) = 0.27148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
6.9505 3.4863 2.4428 2.3596 1.7330 1.0635 1.0635 1.1328 1.1328 1.0166
1.0166 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2806.96411375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33389782
PAW double counting = 5704.70066267 -5643.24100045
entropy T*S EENTRO = 0.01607037
eigenvalues EBANDS = -563.87309814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43778801 eV
energy without entropy = -90.45385838 energy(sigma->0) = -90.44314480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2136921E-03 (-0.1085353E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0415045 magnetization
Broyden mixing:
rms(total) = 0.86182E-03 rms(broyden)= 0.85941E-03
rms(prec ) = 0.10812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
7.1879 3.9775 2.6265 2.1679 1.7375 1.0419 1.0419 1.0957 1.0957 1.1050
1.1050 0.9685 0.8564 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2807.03213225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33867736
PAW double counting = 5709.03648921 -5647.57798572
entropy T*S EENTRO = 0.01605103
eigenvalues EBANDS = -563.80889479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43800170 eV
energy without entropy = -90.45405274 energy(sigma->0) = -90.44335205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3028265E-04 (-0.1401127E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0415159 magnetization
Broyden mixing:
rms(total) = 0.10204E-02 rms(broyden)= 0.10203E-02
rms(prec ) = 0.12316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8821
7.3243 3.9501 2.6380 1.9629 1.9629 1.0911 1.0911 1.1888 1.1888 1.1808
1.1808 0.9785 0.8405 0.8265 0.8265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2807.02523470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33829974
PAW double counting = 5708.57475967 -5647.11626698
entropy T*S EENTRO = 0.01606274
eigenvalues EBANDS = -563.81544594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43803199 eV
energy without entropy = -90.45409473 energy(sigma->0) = -90.44338623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3513611E-04 (-0.8382348E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0415609 magnetization
Broyden mixing:
rms(total) = 0.84482E-03 rms(broyden)= 0.84473E-03
rms(prec ) = 0.10689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9145
7.5279 4.2545 2.6434 2.6434 2.1116 1.0806 1.0806 1.1445 1.1445 1.1893
1.1893 1.1393 0.9134 0.9006 0.9006 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2807.02547524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33862146
PAW double counting = 5707.47021231 -5646.01191519
entropy T*S EENTRO = 0.01607717
eigenvalues EBANDS = -563.81538110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43806712 eV
energy without entropy = -90.45414430 energy(sigma->0) = -90.44342618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1853274E-04 (-0.5288008E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0415660 magnetization
Broyden mixing:
rms(total) = 0.44695E-03 rms(broyden)= 0.44686E-03
rms(prec ) = 0.56621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
7.6454 4.5730 2.7610 2.7610 2.0110 1.6798 1.2104 1.2104 1.0849 1.0849
1.1215 1.1215 0.9642 0.9642 0.8776 0.8776 0.7216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2807.01038288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33790243
PAW double counting = 5706.81746117 -5645.35899388
entropy T*S EENTRO = 0.01607037
eigenvalues EBANDS = -563.82993632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43808566 eV
energy without entropy = -90.45415603 energy(sigma->0) = -90.44344245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3876074E-05 (-0.1314694E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0415660 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95464227
-Hartree energ DENC = -2806.99560283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33695909
PAW double counting = 5706.55765138 -5645.09886744
entropy T*S EENTRO = 0.01606039
eigenvalues EBANDS = -563.84408358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43808953 eV
energy without entropy = -90.45414992 energy(sigma->0) = -90.44344299
--------------------------------------------------------------------------------------------------------
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 -79.6762 2 -79.7506 3 -79.6567 4 -79.5978 5 -93.1002
6 -93.1398 7 -92.9814 8 -92.9212 9 -39.6136 10 -39.6155
11 -39.6740 12 -39.6541 13 -39.6342 14 -39.5794 15 -39.8214
16 -39.8495 17 -39.9652 18 -43.8813
E-fermi : -5.8011 XC(G=0): -2.6596 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1927 2.00000
2 -24.0057 2.00000
3 -23.6781 2.00000
4 -23.3343 2.00000
5 -14.1122 2.00000
6 -13.4161 2.00000
7 -12.6498 2.00000
8 -11.6113 2.00000
9 -10.6118 2.00000
10 -9.7200 2.00000
11 -9.4584 2.00000
12 -9.2519 2.00000
13 -9.0395 2.00000
14 -8.5992 2.00000
15 -8.4566 2.00000
16 -8.2190 2.00000
17 -7.9323 2.00000
18 -7.7588 2.00000
19 -7.1403 2.00000
20 -6.8966 2.00000
21 -6.7565 2.00000
22 -6.5695 2.00000
23 -6.3208 2.00147
24 -6.2157 2.01254
25 -5.9637 1.98653
26 -0.0273 0.00000
27 0.0402 0.00000
28 0.5289 0.00000
29 0.6518 0.00000
30 0.7135 0.00000
31 1.0816 0.00000
32 1.3567 0.00000
33 1.4852 0.00000
34 1.6278 0.00000
35 1.6419 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0063 2.00000
3 -23.6785 2.00000
4 -23.3348 2.00000
5 -14.1124 2.00000
6 -13.4164 2.00000
7 -12.6504 2.00000
8 -11.6117 2.00000
9 -10.6114 2.00000
10 -9.7197 2.00000
11 -9.4610 2.00000
12 -9.2523 2.00000
13 -9.0393 2.00000
14 -8.5996 2.00000
15 -8.4566 2.00000
16 -8.2187 2.00000
17 -7.9334 2.00000
18 -7.7595 2.00000
19 -7.1425 2.00000
20 -6.8985 2.00000
21 -6.7571 2.00000
22 -6.5705 2.00000
23 -6.3234 2.00139
24 -6.2102 2.01376
25 -5.9688 1.99853
26 -0.0003 0.00000
27 0.1437 0.00000
28 0.5790 0.00000
29 0.6661 0.00000
30 0.7632 0.00000
31 0.9152 0.00000
32 1.2333 0.00000
33 1.4183 0.00000
34 1.6041 0.00000
35 1.6834 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0062 2.00000
3 -23.6785 2.00000
4 -23.3348 2.00000
5 -14.1121 2.00000
6 -13.4162 2.00000
7 -12.6512 2.00000
8 -11.6120 2.00000
9 -10.6098 2.00000
10 -9.7208 2.00000
11 -9.4590 2.00000
12 -9.2528 2.00000
13 -9.0393 2.00000
14 -8.5981 2.00000
15 -8.4600 2.00000
16 -8.2210 2.00000
17 -7.9364 2.00000
18 -7.7590 2.00000
19 -7.1394 2.00000
20 -6.8986 2.00000
21 -6.7608 2.00000
22 -6.5689 2.00000
23 -6.3174 2.00160
24 -6.2161 2.01245
25 -5.9587 1.97381
26 -0.0089 0.00000
27 0.0728 0.00000
28 0.4928 0.00000
29 0.6545 0.00000
30 0.9487 0.00000
31 0.9695 0.00000
32 1.0636 0.00000
33 1.3949 0.00000
34 1.5560 0.00000
35 1.6980 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0063 2.00000
3 -23.6785 2.00000
4 -23.3347 2.00000
5 -14.1125 2.00000
6 -13.4161 2.00000
7 -12.6503 2.00000
8 -11.6121 2.00000
9 -10.6116 2.00000
10 -9.7206 2.00000
11 -9.4596 2.00000
12 -9.2538 2.00000
13 -9.0377 2.00000
14 -8.5979 2.00000
15 -8.4572 2.00000
16 -8.2207 2.00000
17 -7.9336 2.00000
18 -7.7593 2.00000
19 -7.1416 2.00000
20 -6.8953 2.00000
21 -6.7576 2.00000
22 -6.5694 2.00000
23 -6.3228 2.00141
24 -6.2178 2.01209
25 -5.9643 1.98801
26 -0.0053 0.00000
27 0.1619 0.00000
28 0.4656 0.00000
29 0.6725 0.00000
30 0.7677 0.00000
31 1.0058 0.00000
32 1.1617 0.00000
33 1.3952 0.00000
34 1.5713 0.00000
35 1.6655 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0062 2.00000
3 -23.6785 2.00000
4 -23.3347 2.00000
5 -14.1121 2.00000
6 -13.4162 2.00000
7 -12.6514 2.00000
8 -11.6118 2.00000
9 -10.6091 2.00000
10 -9.7201 2.00000
11 -9.4612 2.00000
12 -9.2527 2.00000
13 -9.0386 2.00000
14 -8.5980 2.00000
15 -8.4598 2.00000
16 -8.2202 2.00000
17 -7.9369 2.00000
18 -7.7589 2.00000
19 -7.1413 2.00000
20 -6.8993 2.00000
21 -6.7604 2.00000
22 -6.5691 2.00000
23 -6.3193 2.00153
24 -6.2099 2.01382
25 -5.9629 1.98466
26 0.0206 0.00000
27 0.1344 0.00000
28 0.5855 0.00000
29 0.7083 0.00000
30 0.8410 0.00000
31 1.0152 0.00000
32 1.1958 0.00000
33 1.2565 0.00000
34 1.4604 0.00000
35 1.5261 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0062 2.00000
3 -23.6785 2.00000
4 -23.3348 2.00000
5 -14.1122 2.00000
6 -13.4159 2.00000
7 -12.6515 2.00000
8 -11.6120 2.00000
9 -10.6093 2.00000
10 -9.7210 2.00000
11 -9.4597 2.00000
12 -9.2544 2.00000
13 -9.0371 2.00000
14 -8.5963 2.00000
15 -8.4603 2.00000
16 -8.2222 2.00000
17 -7.9371 2.00000
18 -7.7589 2.00000
19 -7.1401 2.00000
20 -6.8961 2.00000
21 -6.7610 2.00000
22 -6.5680 2.00000
23 -6.3189 2.00154
24 -6.2175 2.01216
25 -5.9583 1.97273
26 0.0262 0.00000
27 0.1451 0.00000
28 0.5169 0.00000
29 0.6799 0.00000
30 0.8156 0.00000
31 1.0045 0.00000
32 1.1061 0.00000
33 1.2704 0.00000
34 1.4464 0.00000
35 1.7543 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1930 2.00000
2 -24.0063 2.00000
3 -23.6784 2.00000
4 -23.3349 2.00000
5 -14.1125 2.00000
6 -13.4161 2.00000
7 -12.6505 2.00000
8 -11.6118 2.00000
9 -10.6109 2.00000
10 -9.7198 2.00000
11 -9.4615 2.00000
12 -9.2539 2.00000
13 -9.0371 2.00000
14 -8.5977 2.00000
15 -8.4569 2.00000
16 -8.2199 2.00000
17 -7.9341 2.00000
18 -7.7596 2.00000
19 -7.1433 2.00000
20 -6.8961 2.00000
21 -6.7572 2.00000
22 -6.5697 2.00000
23 -6.3248 2.00134
24 -6.2115 2.01347
25 -5.9683 1.99753
26 0.0110 0.00000
27 0.2419 0.00000
28 0.6153 0.00000
29 0.6604 0.00000
30 0.8042 0.00000
31 0.9784 0.00000
32 1.1811 0.00000
33 1.2591 0.00000
34 1.3903 0.00000
35 1.5539 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1928 2.00000
2 -24.0058 2.00000
3 -23.6780 2.00000
4 -23.3344 2.00000
5 -14.1120 2.00000
6 -13.4157 2.00000
7 -12.6513 2.00000
8 -11.6114 2.00000
9 -10.6084 2.00000
10 -9.7199 2.00000
11 -9.4615 2.00000
12 -9.2540 2.00000
13 -9.0361 2.00000
14 -8.5957 2.00000
15 -8.4596 2.00000
16 -8.2210 2.00000
17 -7.9371 2.00000
18 -7.7585 2.00000
19 -7.1414 2.00000
20 -6.8963 2.00000
21 -6.7603 2.00000
22 -6.5679 2.00000
23 -6.3201 2.00150
24 -6.2107 2.01365
25 -5.9620 1.98249
26 0.0515 0.00000
27 0.2026 0.00000
28 0.5799 0.00000
29 0.6557 0.00000
30 0.9440 0.00000
31 1.0726 0.00000
32 1.1345 0.00000
33 1.2806 0.00000
34 1.4154 0.00000
35 1.5330 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
13.679 -16.760 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.760 20.566 0.048 0.024 -0.003 -0.061 -0.031 0.004
-0.038 0.048 -10.242 0.015 -0.038 12.650 -0.020 0.051
-0.019 0.024 0.015 -10.252 0.065 -0.020 12.663 -0.087
0.002 -0.003 -0.038 0.065 -10.343 0.051 -0.087 12.785
0.048 -0.061 12.650 -0.020 0.051 -15.544 0.027 -0.069
0.024 -0.031 -0.020 12.663 -0.087 0.027 -15.562 0.116
-0.003 0.004 0.051 -0.087 12.785 -0.069 0.116 -15.725
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.131 0.066 -0.008 0.053 0.027 -0.003
0.577 0.140 0.122 0.062 -0.007 0.024 0.012 -0.001
0.131 0.122 2.263 -0.029 0.076 0.275 -0.020 0.052
0.066 0.062 -0.029 2.298 -0.130 -0.020 0.292 -0.089
-0.008 -0.007 0.076 -0.130 2.466 0.052 -0.089 0.413
0.053 0.024 0.275 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.292 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.089 0.413 0.015 -0.025 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 -2.11751 874.56189 -34.49175 -52.00541 -62.19712 -602.82060
Hartree 723.08214 1327.35597 756.58736 -51.74751 -31.27544 -425.56076
E(xc) -204.04049 -203.53004 -204.34433 0.04770 -0.06658 -0.38306
Local -1294.24208 -2760.49223 -1315.94232 109.80709 89.06557 1011.71256
n-local 16.92787 16.25880 16.04680 0.40030 -0.63843 -0.24332
augment 6.83516 6.79235 8.14388 -0.46821 0.31849 0.70544
Kinetic 742.64200 728.31644 763.22299 -5.94615 4.82112 16.51039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3798470 -3.2037607 -3.2443245 0.0877955 0.0276091 -0.0793510
in kB -5.4151142 -5.1329927 -5.1979832 0.1406640 0.0442347 -0.1271343
external PRESSURE = -5.2486967 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
-----------------------------------------------------------------------------------------------
-.281E+02 0.168E+03 0.565E+02 0.290E+02 -.184E+03 -.644E+02 -.845E+00 0.155E+02 0.784E+01 -.919E-04 0.149E-03 0.652E-03
-.550E+02 -.364E+02 0.141E+03 0.508E+02 0.313E+02 -.158E+03 0.420E+01 0.516E+01 0.169E+02 0.680E-03 0.544E-03 0.109E-02
0.129E+02 0.536E+02 -.130E+03 0.856E-01 -.551E+02 0.139E+03 -.130E+02 0.160E+01 -.957E+01 0.732E-04 -.271E-03 0.704E-04
0.104E+03 -.165E+03 0.208E+02 -.138E+03 0.174E+03 -.335E+02 0.343E+02 -.972E+01 0.127E+02 -.632E-03 0.607E-03 0.148E-03
0.110E+03 0.134E+03 0.110E+01 -.112E+03 -.137E+03 -.124E+01 0.272E+01 0.218E+01 0.972E-01 -.465E-03 -.160E-04 0.668E-03
-.157E+03 0.658E+02 0.154E+02 0.161E+03 -.668E+02 -.147E+02 -.366E+01 0.997E+00 -.669E+00 0.109E-02 -.174E-02 0.117E-02
0.830E+02 -.273E+02 -.144E+03 -.845E+02 0.287E+02 0.146E+03 0.150E+01 -.149E+01 -.268E+01 -.349E-04 0.511E-03 -.320E-03
-.190E+02 -.144E+03 0.397E+02 0.185E+02 0.147E+03 -.398E+02 0.453E+00 -.319E+01 0.393E-01 -.212E-03 0.255E-02 0.204E-03
0.903E+01 0.439E+02 -.236E+02 -.905E+01 -.466E+02 0.252E+02 0.115E-01 0.271E+01 -.166E+01 -.520E-04 -.703E-04 0.735E-04
0.439E+02 0.132E+02 0.277E+02 -.464E+02 -.130E+02 -.296E+02 0.245E+01 -.167E+00 0.195E+01 -.542E-04 -.211E-04 0.871E-04
-.323E+02 0.300E+02 0.311E+02 0.337E+02 -.318E+02 -.332E+02 -.148E+01 0.186E+01 0.216E+01 0.954E-04 -.135E-03 -.210E-04
-.416E+02 -.272E+00 -.309E+02 0.434E+02 0.905E+00 0.334E+02 -.181E+01 -.637E+00 -.248E+01 0.696E-04 -.247E-04 0.119E-03
0.480E+02 0.194E+01 -.188E+02 -.511E+02 -.235E+01 0.192E+02 0.314E+01 0.395E+00 -.387E+00 -.315E-04 0.369E-04 0.141E-04
-.108E+02 -.118E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.150E+01 -.572E+00 -.272E+01 -.107E-05 0.582E-04 0.255E-04
0.293E+02 -.235E+02 0.231E+02 -.321E+02 0.243E+02 -.240E+02 0.290E+01 -.779E+00 0.919E+00 -.445E-05 0.115E-03 0.406E-05
-.271E+02 -.270E+02 0.251E+02 0.292E+02 0.284E+02 -.270E+02 -.213E+01 -.142E+01 0.182E+01 -.235E-05 0.116E-03 -.302E-04
-.180E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.474E+00 -.916E+00 -.279E+01 -.172E-04 0.988E-04 0.602E-04
-.704E+02 -.559E+02 0.124E+02 0.778E+02 0.592E+02 -.142E+02 -.733E+01 -.334E+01 0.180E+01 -.502E-03 -.118E-03 0.145E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.818E+01 -.232E+02 0.426E-13 0.711E-13 0.178E-14 0.194E+02 0.818E+01 0.232E+02 -.903E-04 0.239E-02 0.417E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64697 2.54459 4.77073 0.060878 0.024904 -0.035051
5.56718 4.76658 3.52726 0.000696 0.023061 -0.004071
3.25323 3.76432 6.72276 -0.074072 0.129550 0.107445
2.68123 6.40735 6.28441 -0.024866 -0.022189 0.010606
3.27274 2.51303 5.66637 -0.033702 -0.081064 -0.045114
5.98040 3.36074 4.26957 -0.058821 -0.035958 0.021654
2.55942 5.13358 7.33037 0.054561 -0.050776 -0.082543
5.37686 6.39929 3.62535 -0.007978 -0.021503 -0.004424
3.26730 1.24250 6.44234 0.001170 0.022198 -0.025799
2.10315 2.59619 4.74191 0.036871 0.007924 0.036434
6.66924 2.50258 3.27216 -0.002875 0.019816 0.018582
6.84189 3.67018 5.44830 -0.009308 -0.003377 -0.021038
1.09612 4.93983 7.51044 0.033228 -0.009645 -0.007903
3.26743 5.40682 8.61178 -0.009375 0.005474 -0.004002
4.00062 6.77202 3.18909 0.027917 -0.022029 -0.004722
6.38744 7.07289 2.76239 0.003910 0.005169 0.011462
5.57182 6.85352 5.04427 -0.023032 0.003202 -0.006402
3.55783 6.77915 6.09109 0.024797 0.005244 0.034885
-----------------------------------------------------------------------------------
total drift: -0.003228 -0.005714 0.015520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4380895313 eV
energy without entropy= -90.4541499205 energy(sigma->0) = -90.44344299
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.215
4 1.245 2.945 0.010 4.201
5 0.670 0.957 0.309 1.937
6 0.670 0.955 0.307 1.933
7 0.674 0.958 0.298 1.930
8 0.687 0.977 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 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 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.424
User time (sec): 158.548
System time (sec): 0.876
Elapsed time (sec): 159.622
Maximum memory used (kb): 886612.
Average memory used (kb): N/A
Minor page faults: 169554
Major page faults: 0
Voluntary context switches: 2900