./iterations/neb0_image01_iter1_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 20:29:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.246 0.471- 5 1.64 6 1.64
2 0.566 0.474 0.365- 8 1.64 6 1.64
3 0.330 0.381 0.658- 7 1.61 5 1.64
4 0.273 0.642 0.638- 18 1.01 7 1.61
5 0.327 0.253 0.556- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.329 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.510 0.730- 13 1.47 14 1.48 3 1.61 4 1.61
8 0.531 0.633 0.371- 16 1.44 17 1.47 15 1.62 2 1.64
9 0.316 0.128 0.636- 5 1.48
10 0.214 0.267 0.460- 5 1.49
11 0.676 0.249 0.330- 6 1.48
12 0.684 0.352 0.554- 6 1.49
13 0.121 0.486 0.750- 7 1.47
14 0.341 0.530 0.856- 7 1.48
15 0.384 0.687 0.330- 8 1.62
16 0.612 0.704 0.274- 8 1.44
17 0.558 0.691 0.503- 8 1.47
18 0.342 0.712 0.616- 4 1.01
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)
0.467208670 0.245636000 0.471149170
0.565809080 0.473826700 0.364849180
0.330246130 0.380796250 0.657729400
0.273316270 0.641940100 0.637960440
0.326813620 0.252557770 0.555914590
0.603028760 0.329132420 0.431776420
0.265293150 0.509572660 0.730092200
0.530737290 0.633450310 0.370796000
0.315797600 0.128388230 0.636377750
0.213942210 0.266781650 0.460221830
0.675924150 0.249496330 0.330345220
0.684202480 0.351587420 0.554338600
0.121219180 0.486093190 0.750314720
0.341065080 0.529545730 0.855700730
0.384086080 0.687126640 0.329547590
0.611560660 0.703565530 0.274394590
0.558024790 0.690685710 0.503280150
0.341810930 0.712335320 0.616269420
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)
0.46720867 0.24563600 0.47114917
0.56580908 0.47382670 0.36484918
0.33024613 0.38079625 0.65772940
0.27331627 0.64194010 0.63796044
0.32681362 0.25255777 0.55591459
0.60302876 0.32913242 0.43177642
0.26529315 0.50957266 0.73009220
0.53073729 0.63345031 0.37079600
0.31579760 0.12838823 0.63637775
0.21394221 0.26678165 0.46022183
0.67592415 0.24949633 0.33034522
0.68420248 0.35158742 0.55433860
0.12121918 0.48609319 0.75031472
0.34106508 0.52954573 0.85570073
0.38408608 0.68712664 0.32954759
0.61156066 0.70356553 0.27439459
0.55802479 0.69068571 0.50328015
0.34181093 0.71233532 0.61626942
position of ions in cartesian coordinates (Angst):
4.67208670 2.45636000 4.71149170
5.65809080 4.73826700 3.64849180
3.30246130 3.80796250 6.57729400
2.73316270 6.41940100 6.37960440
3.26813620 2.52557770 5.55914590
6.03028760 3.29132420 4.31776420
2.65293150 5.09572660 7.30092200
5.30737290 6.33450310 3.70796000
3.15797600 1.28388230 6.36377750
2.13942210 2.66781650 4.60221830
6.75924150 2.49496330 3.30345220
6.84202480 3.51587420 5.54338600
1.21219180 4.86093190 7.50314720
3.41065080 5.29545730 8.55700730
3.84086080 6.87126640 3.29547590
6.11560660 7.03565530 2.74394590
5.58024790 6.90685710 5.03280150
3.41810930 7.12335320 6.16269420
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1345
Maximum index for augmentation-charges 4066 (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) : 0.3671831E+03 (-0.1430662E+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 = 864.70148071
-Hartree energ DENC = -2656.97235786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92235611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00897246
eigenvalues EBANDS = -273.20221282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.18305658 eV
energy without entropy = 367.17408411 energy(sigma->0) = 367.18006576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3645636E+03 (-0.3528129E+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 = 864.70148071
-Hartree energ DENC = -2656.97235786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92235611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00330209
eigenvalues EBANDS = -637.76017250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.61942653 eV
energy without entropy = 2.61612444 energy(sigma->0) = 2.61832584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9810061E+02 (-0.9779465E+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 = 864.70148071
-Hartree energ DENC = -2656.97235786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92235611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02443160
eigenvalues EBANDS = -735.88191172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48118318 eV
energy without entropy = -95.50561479 energy(sigma->0) = -95.48932705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4518465E+01 (-0.4507799E+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 = 864.70148071
-Hartree energ DENC = -2656.97235786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92235611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01704563
eigenvalues EBANDS = -740.39299046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99964790 eV
energy without entropy = -100.01669352 energy(sigma->0) = -100.00532977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9349427E-01 (-0.9345950E-01)
number of electron 49.9999996 magnetization
augmentation part 2.6879869 magnetization
Broyden mixing:
rms(total) = 0.22548E+01 rms(broyden)= 0.22538E+01
rms(prec ) = 0.27639E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2656.97235786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92235611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01671720
eigenvalues EBANDS = -740.48615631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09314217 eV
energy without entropy = -100.10985937 energy(sigma->0) = -100.09871457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8769877E+01 (-0.3122065E+01)
number of electron 49.9999997 magnetization
augmentation part 2.1283925 magnetization
Broyden mixing:
rms(total) = 0.11813E+01 rms(broyden)= 0.11809E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2760.49364288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71157882
PAW double counting = 3149.10747894 -3087.56368324
entropy T*S EENTRO = 0.03023847
eigenvalues EBANDS = -633.45186742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32326541 eV
energy without entropy = -91.35350388 energy(sigma->0) = -91.33334490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8412935E+00 (-0.1822578E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0388456 magnetization
Broyden mixing:
rms(total) = 0.48575E+00 rms(broyden)= 0.48568E+00
rms(prec ) = 0.59069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.1298 1.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2786.99032308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83265949
PAW double counting = 4842.56776624 -4781.17128968
entropy T*S EENTRO = 0.03241292
eigenvalues EBANDS = -608.08982974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48197195 eV
energy without entropy = -90.51438486 energy(sigma->0) = -90.49277625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3792971E+00 (-0.5665420E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0604593 magnetization
Broyden mixing:
rms(total) = 0.16816E+00 rms(broyden)= 0.16815E+00
rms(prec ) = 0.22694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1975 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2801.67966944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06980291
PAW double counting = 5590.52868155 -5529.14280177
entropy T*S EENTRO = 0.03276772
eigenvalues EBANDS = -594.24808773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10267485 eV
energy without entropy = -90.13544258 energy(sigma->0) = -90.11359743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8071685E-01 (-0.1341192E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0649058 magnetization
Broyden mixing:
rms(total) = 0.43667E-01 rms(broyden)= 0.43643E-01
rms(prec ) = 0.84895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.3683 1.1208 1.1208 1.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2817.09715250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07618556
PAW double counting = 5907.48166825 -5846.15034998
entropy T*S EENTRO = 0.03493157
eigenvalues EBANDS = -579.70387281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02195800 eV
energy without entropy = -90.05688957 energy(sigma->0) = -90.03360186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5461470E-02 (-0.3992497E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0544594 magnetization
Broyden mixing:
rms(total) = 0.31132E-01 rms(broyden)= 0.31114E-01
rms(prec ) = 0.54269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.2724 2.2724 0.9128 1.1268 1.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2825.27113623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43274446
PAW double counting = 5952.07375268 -5890.75929302
entropy T*S EENTRO = 0.03810561
eigenvalues EBANDS = -571.86730193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01649653 eV
energy without entropy = -90.05460214 energy(sigma->0) = -90.02919840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3830807E-02 (-0.7122181E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0571873 magnetization
Broyden mixing:
rms(total) = 0.13204E-01 rms(broyden)= 0.13197E-01
rms(prec ) = 0.32593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
2.5785 2.1623 1.0279 1.0279 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2826.51519438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39796244
PAW double counting = 5903.02955632 -5841.68330026
entropy T*S EENTRO = 0.03910186
eigenvalues EBANDS = -570.62508522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02032734 eV
energy without entropy = -90.05942919 energy(sigma->0) = -90.03336129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2171022E-02 (-0.2529543E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0586597 magnetization
Broyden mixing:
rms(total) = 0.91773E-02 rms(broyden)= 0.91723E-02
rms(prec ) = 0.22340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
2.5992 2.5992 1.2112 1.0129 1.0129 1.1231 1.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2828.48351813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46141164
PAW double counting = 5903.12729663 -5841.77403002
entropy T*S EENTRO = 0.03958976
eigenvalues EBANDS = -568.72988013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02249836 eV
energy without entropy = -90.06208812 energy(sigma->0) = -90.03569494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3610262E-02 (-0.9858642E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0597901 magnetization
Broyden mixing:
rms(total) = 0.76092E-02 rms(broyden)= 0.76066E-02
rms(prec ) = 0.14465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
3.1531 2.4341 2.0832 0.9480 1.0632 1.0632 1.0459 1.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2829.78287071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46654763
PAW double counting = 5886.55663176 -5825.19405440
entropy T*S EENTRO = 0.03932748
eigenvalues EBANDS = -567.44832228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02610862 eV
energy without entropy = -90.06543610 energy(sigma->0) = -90.03921778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2555575E-02 (-0.6656196E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0586106 magnetization
Broyden mixing:
rms(total) = 0.37401E-02 rms(broyden)= 0.37383E-02
rms(prec ) = 0.81726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6618
4.0775 2.6535 1.8721 1.1631 1.1631 1.2083 0.9844 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2830.89465138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49640341
PAW double counting = 5894.87461928 -5833.51458563
entropy T*S EENTRO = 0.03932576
eigenvalues EBANDS = -566.36640753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02866419 eV
energy without entropy = -90.06798995 energy(sigma->0) = -90.04177278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1898266E-02 (-0.2292368E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0583944 magnetization
Broyden mixing:
rms(total) = 0.30711E-02 rms(broyden)= 0.30701E-02
rms(prec ) = 0.55870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
4.5205 2.4851 2.4851 1.2141 1.2141 1.1652 1.1652 0.9482 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.23176342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49180281
PAW double counting = 5891.97607475 -5830.61504692
entropy T*S EENTRO = 0.03937874
eigenvalues EBANDS = -566.02764032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03056246 eV
energy without entropy = -90.06994120 energy(sigma->0) = -90.04368871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.1368709E-02 (-0.1660164E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0582217 magnetization
Broyden mixing:
rms(total) = 0.19009E-02 rms(broyden)= 0.19001E-02
rms(prec ) = 0.34634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
5.3398 2.5739 2.5739 1.5037 1.2107 1.2107 0.9069 0.9069 1.1257 1.0181
0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.53248262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50086348
PAW double counting = 5896.55144427 -5835.19164461
entropy T*S EENTRO = 0.03940659
eigenvalues EBANDS = -565.73615017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03193117 eV
energy without entropy = -90.07133776 energy(sigma->0) = -90.04506670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7089752E-03 (-0.8170762E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0585565 magnetization
Broyden mixing:
rms(total) = 0.16319E-02 rms(broyden)= 0.16315E-02
rms(prec ) = 0.25955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
5.7934 2.7766 2.5025 1.9451 1.0880 1.0880 1.1252 1.1252 1.0512 0.9180
0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.56153173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49608117
PAW double counting = 5894.60858624 -5833.24833678
entropy T*S EENTRO = 0.03939257
eigenvalues EBANDS = -565.70346351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03264014 eV
energy without entropy = -90.07203271 energy(sigma->0) = -90.04577100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.4915115E-03 (-0.8114178E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0586387 magnetization
Broyden mixing:
rms(total) = 0.93221E-03 rms(broyden)= 0.93120E-03
rms(prec ) = 0.14816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8233
6.5479 3.0808 2.3802 1.9502 1.6734 1.0299 1.0299 1.1160 1.1160 1.0539
0.9277 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.53992130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49256840
PAW double counting = 5894.83787956 -5833.47772092
entropy T*S EENTRO = 0.03938979
eigenvalues EBANDS = -565.72195909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03313166 eV
energy without entropy = -90.07252144 energy(sigma->0) = -90.04626158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2288989E-03 (-0.2035508E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0585231 magnetization
Broyden mixing:
rms(total) = 0.64345E-03 rms(broyden)= 0.64327E-03
rms(prec ) = 0.93314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
6.9707 3.3940 2.3419 2.3419 1.6696 1.0188 1.0188 1.1443 1.1443 1.1930
0.9097 0.9097 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.53387068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49182543
PAW double counting = 5894.99607514 -5833.63620640
entropy T*S EENTRO = 0.03936487
eigenvalues EBANDS = -565.72718081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03336055 eV
energy without entropy = -90.07272542 energy(sigma->0) = -90.04648218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.9648754E-04 (-0.1810944E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0585511 magnetization
Broyden mixing:
rms(total) = 0.34951E-03 rms(broyden)= 0.34898E-03
rms(prec ) = 0.52023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9050
7.3751 3.9782 2.6308 2.1714 1.6121 1.6121 1.0362 1.0362 1.1561 1.1561
1.1322 0.9625 0.8969 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.52106249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49112581
PAW double counting = 5894.68086771 -5833.32080082
entropy T*S EENTRO = 0.03936166
eigenvalues EBANDS = -565.73958080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03345704 eV
energy without entropy = -90.07281870 energy(sigma->0) = -90.04657759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5379208E-04 (-0.5461794E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0585761 magnetization
Broyden mixing:
rms(total) = 0.15988E-03 rms(broyden)= 0.15974E-03
rms(prec ) = 0.25163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9151
7.6274 4.3470 2.6270 2.4383 1.7072 1.7072 1.0253 1.0253 1.1635 1.1635
1.0595 0.9263 0.9995 0.9995 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.52194825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49124411
PAW double counting = 5894.87588105 -5833.51580940
entropy T*S EENTRO = 0.03937664
eigenvalues EBANDS = -565.73888689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03351083 eV
energy without entropy = -90.07288747 energy(sigma->0) = -90.04663638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2578840E-04 (-0.3752584E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0585468 magnetization
Broyden mixing:
rms(total) = 0.17625E-03 rms(broyden)= 0.17616E-03
rms(prec ) = 0.23759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.7687 4.5734 2.6160 2.6160 1.8667 1.8667 1.2939 1.2939 1.0199 1.0199
1.1314 1.1314 0.9394 0.9466 0.9466 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.51934972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49120971
PAW double counting = 5894.69018022 -5833.33007300
entropy T*S EENTRO = 0.03937368
eigenvalues EBANDS = -565.74150941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03353662 eV
energy without entropy = -90.07291031 energy(sigma->0) = -90.04666118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.9643735E-05 (-0.1615557E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0585468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.70148071
-Hartree energ DENC = -2831.51479697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49104644
PAW double counting = 5894.52987757 -5833.16968148
entropy T*S EENTRO = 0.03937036
eigenvalues EBANDS = -565.74599408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03354627 eV
energy without entropy = -90.07291662 energy(sigma->0) = -90.04666972
--------------------------------------------------------------------------------------------------------
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 -79.7689 2 -79.7885 3 -79.8660 4 -79.6171 5 -93.2723
6 -93.1580 7 -92.9008 8 -92.7002 9 -39.8793 10 -39.8949
11 -39.7027 12 -39.6822 13 -39.6494 14 -39.5482 15 -38.9457
16 -39.6146 17 -39.8696 18 -43.6486
E-fermi : -5.8769 XC(G=0): -2.6559 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3274 2.00000
2 -24.0158 2.00000
3 -23.6949 2.00000
4 -23.4547 2.00000
5 -14.2514 2.00000
6 -13.6219 2.00000
7 -12.7960 2.00000
8 -11.7509 2.00000
9 -10.5601 2.00000
10 -9.8948 2.00000
11 -9.5312 2.00000
12 -9.3005 2.00000
13 -9.0910 2.00000
14 -8.6624 2.00000
15 -8.5888 2.00000
16 -8.1231 2.00000
17 -7.9030 2.00000
18 -7.6629 2.00000
19 -7.1747 2.00000
20 -6.9508 2.00000
21 -6.7097 2.00000
22 -6.5213 2.00005
23 -6.1689 2.05879
24 -6.0958 2.06469
25 -6.0042 1.87155
26 -0.1002 0.00000
27 0.0814 0.00000
28 0.4657 0.00000
29 0.6184 0.00000
30 0.7343 0.00000
31 1.1577 0.00000
32 1.2661 0.00000
33 1.4924 0.00000
34 1.6305 0.00000
35 1.7595 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3278 2.00000
2 -24.0163 2.00000
3 -23.6953 2.00000
4 -23.4553 2.00000
5 -14.2517 2.00000
6 -13.6222 2.00000
7 -12.7964 2.00000
8 -11.7513 2.00000
9 -10.5595 2.00000
10 -9.8950 2.00000
11 -9.5331 2.00000
12 -9.3015 2.00000
13 -9.0908 2.00000
14 -8.6625 2.00000
15 -8.5882 2.00000
16 -8.1236 2.00000
17 -7.9045 2.00000
18 -7.6638 2.00000
19 -7.1774 2.00000
20 -6.9521 2.00000
21 -6.7102 2.00000
22 -6.5227 2.00005
23 -6.1643 2.06070
24 -6.0965 2.06507
25 -6.0096 1.89273
26 -0.0766 0.00000
27 0.1998 0.00000
28 0.5418 0.00000
29 0.6633 0.00000
30 0.7347 0.00000
31 0.9025 0.00000
32 1.2256 0.00000
33 1.4713 0.00000
34 1.5467 0.00000
35 1.7218 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3278 2.00000
2 -24.0162 2.00000
3 -23.6954 2.00000
4 -23.4552 2.00000
5 -14.2510 2.00000
6 -13.6221 2.00000
7 -12.7983 2.00000
8 -11.7513 2.00000
9 -10.5570 2.00000
10 -9.8948 2.00000
11 -9.5318 2.00000
12 -9.3034 2.00000
13 -9.0903 2.00000
14 -8.6640 2.00000
15 -8.5920 2.00000
16 -8.1242 2.00000
17 -7.9057 2.00000
18 -7.6623 2.00000
19 -7.1736 2.00000
20 -6.9527 2.00000
21 -6.7106 2.00000
22 -6.5207 2.00005
23 -6.1700 2.05834
24 -6.0936 2.06354
25 -6.0008 1.85688
26 -0.0838 0.00000
27 0.1185 0.00000
28 0.4239 0.00000
29 0.6467 0.00000
30 0.8277 0.00000
31 0.9908 0.00000
32 1.1735 0.00000
33 1.4200 0.00000
34 1.5200 0.00000
35 1.7234 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3279 2.00000
2 -24.0162 2.00000
3 -23.6954 2.00000
4 -23.4551 2.00000
5 -14.2517 2.00000
6 -13.6220 2.00000
7 -12.7964 2.00000
8 -11.7515 2.00000
9 -10.5599 2.00000
10 -9.8952 2.00000
11 -9.5328 2.00000
12 -9.3009 2.00000
13 -9.0910 2.00000
14 -8.6614 2.00000
15 -8.5888 2.00000
16 -8.1258 2.00000
17 -7.9034 2.00000
18 -7.6636 2.00000
19 -7.1760 2.00000
20 -6.9500 2.00000
21 -6.7094 2.00000
22 -6.5218 2.00005
23 -6.1685 2.05896
24 -6.0994 2.06640
25 -6.0055 1.87685
26 -0.0721 0.00000
27 0.2036 0.00000
28 0.4048 0.00000
29 0.6641 0.00000
30 0.7100 0.00000
31 1.0765 0.00000
32 1.1876 0.00000
33 1.4081 0.00000
34 1.6022 0.00000
35 1.7159 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3279 2.00000
2 -24.0162 2.00000
3 -23.6953 2.00000
4 -23.4551 2.00000
5 -14.2510 2.00000
6 -13.6221 2.00000
7 -12.7983 2.00000
8 -11.7512 2.00000
9 -10.5561 2.00000
10 -9.8946 2.00000
11 -9.5333 2.00000
12 -9.3038 2.00000
13 -9.0897 2.00000
14 -8.6634 2.00000
15 -8.5912 2.00000
16 -8.1240 2.00000
17 -7.9064 2.00000
18 -7.6622 2.00000
19 -7.1758 2.00000
20 -6.9532 2.00000
21 -6.7102 2.00000
22 -6.5215 2.00005
23 -6.1648 2.06051
24 -6.0939 2.06368
25 -6.0053 1.87587
26 -0.0650 0.00000
27 0.1962 0.00000
28 0.5403 0.00000
29 0.6714 0.00000
30 0.8524 0.00000
31 0.9293 0.00000
32 1.2108 0.00000
33 1.3000 0.00000
34 1.5164 0.00000
35 1.5915 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3278 2.00000
2 -24.0162 2.00000
3 -23.6953 2.00000
4 -23.4552 2.00000
5 -14.2511 2.00000
6 -13.6218 2.00000
7 -12.7983 2.00000
8 -11.7514 2.00000
9 -10.5566 2.00000
10 -9.8950 2.00000
11 -9.5329 2.00000
12 -9.3033 2.00000
13 -9.0899 2.00000
14 -8.6624 2.00000
15 -8.5917 2.00000
16 -8.1263 2.00000
17 -7.9056 2.00000
18 -7.6624 2.00000
19 -7.1741 2.00000
20 -6.9512 2.00000
21 -6.7095 2.00000
22 -6.5205 2.00005
23 -6.1686 2.05891
24 -6.0969 2.06528
25 -6.0009 1.85750
26 -0.0261 0.00000
27 0.1638 0.00000
28 0.4147 0.00000
29 0.6479 0.00000
30 0.8517 0.00000
31 0.9670 0.00000
32 1.1110 0.00000
33 1.2983 0.00000
34 1.5844 0.00000
35 1.7658 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3277 2.00000
2 -24.0163 2.00000
3 -23.6953 2.00000
4 -23.4553 2.00000
5 -14.2517 2.00000
6 -13.6221 2.00000
7 -12.7965 2.00000
8 -11.7514 2.00000
9 -10.5589 2.00000
10 -9.8951 2.00000
11 -9.5342 2.00000
12 -9.3015 2.00000
13 -9.0902 2.00000
14 -8.6608 2.00000
15 -8.5880 2.00000
16 -8.1255 2.00000
17 -7.9044 2.00000
18 -7.6638 2.00000
19 -7.1779 2.00000
20 -6.9507 2.00000
21 -6.7087 2.00000
22 -6.5227 2.00005
23 -6.1631 2.06118
24 -6.0996 2.06651
25 -6.0100 1.89453
26 -0.0598 0.00000
27 0.2806 0.00000
28 0.5652 0.00000
29 0.6387 0.00000
30 0.8601 0.00000
31 0.9244 0.00000
32 1.1665 0.00000
33 1.2789 0.00000
34 1.4254 0.00000
35 1.6234 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3274 2.00000
2 -24.0159 2.00000
3 -23.6949 2.00000
4 -23.4548 2.00000
5 -14.2508 2.00000
6 -13.6217 2.00000
7 -12.7980 2.00000
8 -11.7510 2.00000
9 -10.5554 2.00000
10 -9.8945 2.00000
11 -9.5341 2.00000
12 -9.3035 2.00000
13 -9.0888 2.00000
14 -8.6614 2.00000
15 -8.5903 2.00000
16 -8.1256 2.00000
17 -7.9059 2.00000
18 -7.6619 2.00000
19 -7.1756 2.00000
20 -6.9514 2.00000
21 -6.7082 2.00000
22 -6.5209 2.00005
23 -6.1628 2.06131
24 -6.0969 2.06528
25 -6.0050 1.87453
26 -0.0174 0.00000
27 0.2331 0.00000
28 0.5335 0.00000
29 0.5994 0.00000
30 0.9223 0.00000
31 1.0153 0.00000
32 1.2106 0.00000
33 1.3551 0.00000
34 1.4873 0.00000
35 1.5870 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
13.692 -16.777 -0.043 -0.022 0.003 0.054 0.028 -0.004
-16.777 20.588 0.055 0.028 -0.004 -0.069 -0.035 0.005
-0.043 0.055 -10.262 0.010 -0.035 12.679 -0.013 0.047
-0.022 0.028 0.010 -10.266 0.058 -0.013 12.684 -0.078
0.003 -0.004 -0.035 0.058 -10.368 0.047 -0.078 12.821
0.054 -0.069 12.679 -0.013 0.047 -15.584 0.018 -0.062
0.028 -0.035 -0.013 12.684 -0.078 0.018 -15.591 0.105
-0.004 0.005 0.047 -0.078 12.821 -0.062 0.105 -15.775
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.150 0.076 -0.009 0.061 0.031 -0.004
0.574 0.140 0.139 0.071 -0.009 0.028 0.014 -0.002
0.150 0.139 2.267 -0.015 0.071 0.277 -0.012 0.048
0.076 0.071 -0.015 2.282 -0.121 -0.012 0.283 -0.081
-0.009 -0.009 0.071 -0.121 2.473 0.048 -0.081 0.421
0.061 0.028 0.277 -0.012 0.048 0.038 -0.004 0.014
0.031 0.014 -0.012 0.283 -0.081 -0.004 0.040 -0.023
-0.004 -0.002 0.048 -0.081 0.421 0.014 -0.023 0.079
------------------------ 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 -12.43670 973.90603 -96.76989 -61.57630 -19.23495 -592.05723
Hartree 737.25591 1379.40969 714.85114 -54.48842 -2.06426 -423.54274
E(xc) -204.29052 -203.59888 -204.64015 0.05335 -0.06029 -0.31178
Local -1307.43252 -2901.60918 -1213.20010 122.89184 17.19472 1001.08499
n-local 15.55519 17.53618 16.63108 0.05692 -0.64360 -0.65094
augment 7.55130 6.38106 8.30872 -0.48157 0.32584 0.62651
Kinetic 751.97100 718.30613 766.44360 -6.14339 5.09214 13.74378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2932914 -2.1359133 -0.8425429 0.3124261 0.6095960 -1.1074087
in kB -6.8786141 -3.4221118 -1.3499031 0.5005621 0.9766809 -1.7742652
external PRESSURE = -3.8835430 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
-----------------------------------------------------------------------------------------------
-.262E+02 0.179E+03 0.641E+02 0.273E+02 -.197E+03 -.731E+02 -.127E+01 0.175E+02 0.906E+01 -.841E-04 -.363E-03 0.142E-03
-.728E+02 -.445E+02 0.132E+03 0.737E+02 0.406E+02 -.147E+03 -.114E+01 0.385E+01 0.150E+02 -.489E-04 -.228E-03 -.197E-03
0.130E+02 0.516E+02 -.113E+03 0.103E+01 -.528E+02 0.119E+03 -.137E+02 0.289E+00 -.588E+01 0.233E-03 -.374E-03 0.199E-03
0.905E+02 -.163E+03 0.881E+01 -.117E+03 0.164E+03 -.208E+02 0.269E+02 0.403E+00 0.110E+02 0.334E-03 0.337E-03 0.224E-03
0.118E+03 0.131E+03 0.471E+01 -.121E+03 -.133E+03 -.499E+01 0.277E+01 0.202E+01 0.238E+00 0.120E-03 -.735E-05 0.226E-03
-.159E+03 0.680E+02 0.128E+02 0.163E+03 -.691E+02 -.120E+02 -.355E+01 0.116E+01 -.794E+00 -.993E-04 -.360E-03 0.171E-03
0.803E+02 -.198E+02 -.153E+03 -.812E+02 0.206E+02 0.156E+03 0.985E+00 -.331E+00 -.224E+01 0.199E-03 -.321E-03 -.572E-06
-.106E+01 -.137E+03 0.425E+02 0.328E+01 0.143E+03 -.431E+02 -.400E+01 -.522E+01 0.130E-01 -.451E-04 0.286E-03 0.584E-04
0.127E+02 0.433E+02 -.240E+02 -.130E+02 -.460E+02 0.258E+02 0.230E+00 0.267E+01 -.174E+01 -.112E-05 -.395E-04 0.210E-04
0.439E+02 0.112E+02 0.296E+02 -.463E+02 -.109E+02 -.316E+02 0.240E+01 -.305E+00 0.206E+01 0.336E-05 -.283E-04 0.479E-04
-.335E+02 0.286E+02 0.315E+02 0.351E+02 -.303E+02 -.338E+02 -.159E+01 0.174E+01 0.222E+01 -.301E-05 -.799E-04 -.308E-04
-.409E+02 0.207E+01 -.328E+02 0.426E+02 -.159E+01 0.355E+02 -.173E+01 -.475E+00 -.261E+01 0.188E-04 -.259E-04 0.668E-04
0.488E+02 0.363E+01 -.203E+02 -.522E+02 -.415E+01 0.208E+02 0.319E+01 0.492E+00 -.439E+00 -.333E-04 -.557E-04 0.170E-04
-.132E+02 -.911E+01 -.473E+02 0.149E+02 0.951E+01 0.502E+02 -.165E+01 -.448E+00 -.270E+01 0.566E-04 -.646E-05 0.419E-04
0.269E+02 -.230E+02 0.218E+02 -.279E+02 0.228E+02 -.220E+02 0.221E+01 -.932E+00 0.674E+00 0.272E-04 0.510E-04 0.182E-05
-.231E+02 -.288E+02 0.294E+02 0.258E+02 0.308E+02 -.323E+02 -.184E+01 -.170E+01 0.229E+01 -.775E-06 0.742E-04 -.323E-04
-.189E+02 -.303E+02 -.237E+02 0.196E+02 0.317E+02 0.271E+02 -.640E+00 -.129E+01 -.281E+01 -.263E-04 0.622E-04 0.457E-04
-.483E+02 -.772E+02 0.123E+02 0.521E+02 0.809E+02 -.135E+02 -.480E+01 -.523E+01 0.173E+01 0.867E-04 0.100E-03 0.209E-04
-----------------------------------------------------------------------------------------------
-.279E+01 -.142E+02 -.251E+02 -.711E-14 -.142E-13 -.782E-13 0.281E+01 0.142E+02 0.251E+02 0.737E-03 -.977E-03 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67209 2.45636 4.71149 -0.112478 -0.059982 0.034717
5.65809 4.73827 3.64849 -0.287140 -0.080403 -0.043995
3.30246 3.80796 6.57729 0.364479 -0.836162 -0.418176
2.73316 6.41940 6.37960 0.745847 1.949766 -1.033448
3.26814 2.52558 5.55915 0.204151 0.024887 -0.044195
6.03029 3.29132 4.31776 0.005433 0.015351 -0.015775
2.65293 5.09573 7.30092 0.019612 0.538935 0.624926
5.30737 6.33450 3.70796 -1.777391 0.876166 -0.536915
3.15798 1.28388 6.36378 -0.020437 -0.077288 0.016989
2.13942 2.66782 4.60222 -0.063618 -0.001022 -0.030459
6.75924 2.49496 3.30345 0.012080 -0.018099 -0.030744
6.84202 3.51587 5.54339 0.018247 0.009553 0.053720
1.21219 4.86093 7.50315 -0.231639 -0.025220 0.082737
3.41065 5.29546 8.55701 0.024963 -0.045353 0.226578
3.84086 6.87127 3.29548 1.214521 -1.069300 0.530152
6.11561 7.03566 2.74395 0.786148 0.303772 -0.575069
5.58025 6.90686 5.03280 0.105704 0.026147 0.555517
3.41811 7.12335 6.16269 -1.008482 -1.531749 0.603440
-----------------------------------------------------------------------------------
total drift: 0.015532 -0.028751 -0.000888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0335462666 eV
energy without entropy= -90.0729166216 energy(sigma->0) = -90.04666972
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.216
2 1.231 2.984 0.005 4.220
3 1.235 2.992 0.005 4.232
4 1.232 2.963 0.008 4.203
5 0.672 0.961 0.309 1.942
6 0.672 0.959 0.310 1.941
7 0.675 0.989 0.337 2.001
8 0.681 0.979 0.209 1.869
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 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.139 0.000 0.000 0.139
16 0.158 0.001 0.000 0.159
17 0.154 0.001 0.000 0.155
18 0.140 0.005 0.000 0.145
--------------------------------------------------
tot 9.14 15.81 1.19 26.14
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 164.930
User time (sec): 164.054
System time (sec): 0.876
Elapsed time (sec): 165.036
Maximum memory used (kb): 893464.
Average memory used (kb): N/A
Minor page faults: 167002
Major page faults: 0
Voluntary context switches: 2704