./iterations/neb0_image05_iter156_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 03:45:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.230 0.484- 5 1.66 6 1.67
2 0.535 0.494 0.475- 6 1.65 8 1.65
3 0.303 0.364 0.654- 7 1.63 5 1.64
4 0.239 0.585 0.514- 18 0.97 7 1.67
5 0.330 0.228 0.566- 9 1.49 10 1.49 3 1.64 1 1.66
6 0.595 0.342 0.459- 12 1.51 11 1.52 2 1.65 1 1.67
7 0.260 0.521 0.666- 14 1.49 13 1.49 3 1.63 4 1.67
8 0.547 0.654 0.436- 16 1.49 17 1.49 15 1.51 2 1.65
9 0.336 0.114 0.663- 5 1.49
10 0.225 0.204 0.463- 5 1.49
11 0.650 0.316 0.320- 6 1.52
12 0.702 0.316 0.563- 6 1.51
13 0.131 0.529 0.742- 7 1.49
14 0.369 0.588 0.743- 7 1.49
15 0.448 0.743 0.508- 8 1.51
16 0.516 0.661 0.290- 8 1.49
17 0.680 0.706 0.479- 8 1.49
18 0.269 0.677 0.506- 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)
0.474673690 0.229749530 0.484469990
0.534659080 0.494362470 0.475263000
0.302939630 0.364412920 0.653669720
0.239351540 0.585139500 0.513786820
0.330200180 0.227712020 0.566326120
0.595282710 0.341818620 0.458740160
0.259864690 0.521110710 0.666135320
0.547069350 0.654324310 0.435984630
0.336215050 0.114441630 0.662691540
0.225104170 0.204326060 0.463077760
0.649945920 0.315592270 0.319716010
0.701892420 0.315692350 0.562916370
0.131297470 0.529337270 0.741814200
0.368890670 0.587883830 0.743091410
0.447793280 0.742655640 0.508427600
0.516060170 0.660829100 0.290203230
0.680306610 0.705820460 0.479129160
0.268539390 0.677309260 0.505615080
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)
0.47467369 0.22974953 0.48446999
0.53465908 0.49436247 0.47526300
0.30293963 0.36441292 0.65366972
0.23935154 0.58513950 0.51378682
0.33020018 0.22771202 0.56632612
0.59528271 0.34181862 0.45874016
0.25986469 0.52111071 0.66613532
0.54706935 0.65432431 0.43598463
0.33621505 0.11444163 0.66269154
0.22510417 0.20432606 0.46307776
0.64994592 0.31559227 0.31971601
0.70189242 0.31569235 0.56291637
0.13129747 0.52933727 0.74181420
0.36889067 0.58788383 0.74309141
0.44779328 0.74265564 0.50842760
0.51606017 0.66082910 0.29020323
0.68030661 0.70582046 0.47912916
0.26853939 0.67730926 0.50561508
position of ions in cartesian coordinates (Angst):
4.74673690 2.29749530 4.84469990
5.34659080 4.94362470 4.75263000
3.02939630 3.64412920 6.53669720
2.39351540 5.85139500 5.13786820
3.30200180 2.27712020 5.66326120
5.95282710 3.41818620 4.58740160
2.59864690 5.21110710 6.66135320
5.47069350 6.54324310 4.35984630
3.36215050 1.14441630 6.62691540
2.25104170 2.04326060 4.63077760
6.49945920 3.15592270 3.19716010
7.01892420 3.15692350 5.62916370
1.31297470 5.29337270 7.41814200
3.68890670 5.87883830 7.43091410
4.47793280 7.42655640 5.08427600
5.16060170 6.60829100 2.90203230
6.80306610 7.05820460 4.79129160
2.68539390 6.77309260 5.05615080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3630823E+03 (-0.1434186E+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 = 1013.96689775
-Hartree energ DENC = -2811.03984449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95277863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00356149
eigenvalues EBANDS = -272.51881299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.08227540 eV
energy without entropy = 363.08583689 energy(sigma->0) = 363.08346256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3625974E+03 (-0.3504958E+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 = 1013.96689775
-Hartree energ DENC = -2811.03984449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95277863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178366
eigenvalues EBANDS = -635.13159997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.48483357 eV
energy without entropy = 0.47304991 energy(sigma->0) = 0.48090569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9592960E+02 (-0.9560422E+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 = 1013.96689775
-Hartree energ DENC = -2811.03984449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95277863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01371579
eigenvalues EBANDS = -731.06313217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44476649 eV
energy without entropy = -95.45848228 energy(sigma->0) = -95.44933842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4237225E+01 (-0.4227659E+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 = 1013.96689775
-Hartree energ DENC = -2811.03984449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95277863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01686046
eigenvalues EBANDS = -735.30350226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68199192 eV
energy without entropy = -99.69885238 energy(sigma->0) = -99.68761207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8395938E-01 (-0.8392156E-01)
number of electron 49.9999823 magnetization
augmentation part 2.6589661 magnetization
Broyden mixing:
rms(total) = 0.21881E+01 rms(broyden)= 0.21870E+01
rms(prec ) = 0.26957E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2811.03984449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95277863
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01662982
eigenvalues EBANDS = -735.38723101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76595130 eV
energy without entropy = -99.78258112 energy(sigma->0) = -99.77149457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8384751E+01 (-0.3046811E+01)
number of electron 49.9999854 magnetization
augmentation part 2.0964287 magnetization
Broyden mixing:
rms(total) = 0.11501E+01 rms(broyden)= 0.11497E+01
rms(prec ) = 0.12822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2912.15775752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58375309
PAW double counting = 3062.06827785 -3000.43237535
entropy T*S EENTRO = 0.02488711
eigenvalues EBANDS = -631.07003479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38120067 eV
energy without entropy = -91.40608778 energy(sigma->0) = -91.38949637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7721805E+00 (-0.1765066E+00)
number of electron 49.9999856 magnetization
augmentation part 2.0107581 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47938E+00
rms(prec ) = 0.58625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1410 1.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2937.48280228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58661981
PAW double counting = 4617.67065165 -4556.12293119
entropy T*S EENTRO = 0.02511032
eigenvalues EBANDS = -606.88771746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60902020 eV
energy without entropy = -90.63413053 energy(sigma->0) = -90.61739031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3714288E+00 (-0.5398248E-01)
number of electron 49.9999855 magnetization
augmentation part 2.0350385 magnetization
Broyden mixing:
rms(total) = 0.16758E+00 rms(broyden)= 0.16757E+00
rms(prec ) = 0.23080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.1880 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2952.34689724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78187853
PAW double counting = 5293.84745306 -5232.29492995
entropy T*S EENTRO = 0.02443279
eigenvalues EBANDS = -592.85157754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23759140 eV
energy without entropy = -90.26202419 energy(sigma->0) = -90.24573566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8988840E-01 (-0.1288278E-01)
number of electron 49.9999854 magnetization
augmentation part 2.0374337 magnetization
Broyden mixing:
rms(total) = 0.42573E-01 rms(broyden)= 0.42551E-01
rms(prec ) = 0.87628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.4075 1.1012 1.1012 1.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2968.69788654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79952857
PAW double counting = 5581.10261399 -5519.60816500
entropy T*S EENTRO = 0.02486439
eigenvalues EBANDS = -577.37070736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14770300 eV
energy without entropy = -90.17256739 energy(sigma->0) = -90.15599113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8475509E-02 (-0.4445647E-02)
number of electron 49.9999855 magnetization
augmentation part 2.0272008 magnetization
Broyden mixing:
rms(total) = 0.31319E-01 rms(broyden)= 0.31307E-01
rms(prec ) = 0.55377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5961
2.3945 2.3945 0.9320 1.1299 1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2977.68196605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16830911
PAW double counting = 5618.11151187 -5556.63220442
entropy T*S EENTRO = 0.02502243
eigenvalues EBANDS = -568.73194937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13922749 eV
energy without entropy = -90.16424992 energy(sigma->0) = -90.14756830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4062211E-02 (-0.7648534E-03)
number of electron 49.9999855 magnetization
augmentation part 2.0310800 magnetization
Broyden mixing:
rms(total) = 0.12434E-01 rms(broyden)= 0.12431E-01
rms(prec ) = 0.30595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
2.5991 2.1521 0.9532 1.3258 1.1780 1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2979.32495649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11184815
PAW double counting = 5550.69159730 -5489.17302467
entropy T*S EENTRO = 0.02502055
eigenvalues EBANDS = -567.07582348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14328970 eV
energy without entropy = -90.16831025 energy(sigma->0) = -90.15162988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2720951E-02 (-0.4348069E-03)
number of electron 49.9999855 magnetization
augmentation part 2.0334182 magnetization
Broyden mixing:
rms(total) = 0.12194E-01 rms(broyden)= 0.12189E-01
rms(prec ) = 0.22563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.7746 2.5115 0.9675 1.1179 1.1179 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2981.75127451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18461129
PAW double counting = 5554.51789179 -5492.99075017
entropy T*S EENTRO = 0.02497720
eigenvalues EBANDS = -564.73351520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14601065 eV
energy without entropy = -90.17098785 energy(sigma->0) = -90.15433639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) :-0.2270517E-02 (-0.1257424E-03)
number of electron 49.9999855 magnetization
augmentation part 2.0313305 magnetization
Broyden mixing:
rms(total) = 0.64686E-02 rms(broyden)= 0.64668E-02
rms(prec ) = 0.14134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
3.5184 2.4137 2.4137 0.9514 1.0983 1.0983 1.0345 1.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2982.95035430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19803488
PAW double counting = 5547.83455004 -5486.30675327
entropy T*S EENTRO = 0.02495434
eigenvalues EBANDS = -563.55076180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14828117 eV
energy without entropy = -90.17323550 energy(sigma->0) = -90.15659928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3608921E-02 (-0.1069144E-03)
number of electron 49.9999855 magnetization
augmentation part 2.0302704 magnetization
Broyden mixing:
rms(total) = 0.43686E-02 rms(broyden)= 0.43662E-02
rms(prec ) = 0.78219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
4.5996 2.5552 2.3153 1.1141 1.1141 1.1649 0.9122 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.45630345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22893366
PAW double counting = 5555.17209545 -5493.64235361
entropy T*S EENTRO = 0.02497649
eigenvalues EBANDS = -562.08128757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15189009 eV
energy without entropy = -90.17686658 energy(sigma->0) = -90.16021559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1964483E-02 (-0.1575189E-04)
number of electron 49.9999855 magnetization
augmentation part 2.0302084 magnetization
Broyden mixing:
rms(total) = 0.31829E-02 rms(broyden)= 0.31826E-02
rms(prec ) = 0.53826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
5.6308 2.6062 2.4639 1.6736 1.0747 1.0747 1.0774 1.0774 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.68131177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22487019
PAW double counting = 5553.10210550 -5491.57289523
entropy T*S EENTRO = 0.02494626
eigenvalues EBANDS = -561.85361848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15385457 eV
energy without entropy = -90.17880083 energy(sigma->0) = -90.16216999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1988567E-02 (-0.4122120E-04)
number of electron 49.9999855 magnetization
augmentation part 2.0310637 magnetization
Broyden mixing:
rms(total) = 0.24094E-02 rms(broyden)= 0.24070E-02
rms(prec ) = 0.35148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
6.0956 2.8831 2.4166 1.9310 0.9991 0.9991 1.1285 1.1285 0.9729 0.8947
0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.78604721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21818200
PAW double counting = 5551.50300806 -5489.97303780
entropy T*S EENTRO = 0.02493390
eigenvalues EBANDS = -561.74493103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15584314 eV
energy without entropy = -90.18077703 energy(sigma->0) = -90.16415444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.6072270E-03 (-0.7833368E-05)
number of electron 49.9999855 magnetization
augmentation part 2.0313650 magnetization
Broyden mixing:
rms(total) = 0.20077E-02 rms(broyden)= 0.20072E-02
rms(prec ) = 0.26768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8665
6.5906 3.1572 2.4260 2.1365 1.0577 1.0577 1.1518 1.1518 1.1678 0.8515
0.8248 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.73095288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21276518
PAW double counting = 5551.34466921 -5489.81399293
entropy T*S EENTRO = 0.02495470
eigenvalues EBANDS = -561.79594259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15645037 eV
energy without entropy = -90.18140507 energy(sigma->0) = -90.16476860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2696012E-03 (-0.7151144E-05)
number of electron 49.9999855 magnetization
augmentation part 2.0312496 magnetization
Broyden mixing:
rms(total) = 0.14152E-02 rms(broyden)= 0.14144E-02
rms(prec ) = 0.18680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
6.7952 3.5229 2.4434 2.2619 1.5250 1.0842 1.0842 0.9219 0.9219 1.0104
1.0104 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.72740326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21237573
PAW double counting = 5552.50088851 -5490.97026335
entropy T*S EENTRO = 0.02494944
eigenvalues EBANDS = -561.79931598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15671997 eV
energy without entropy = -90.18166940 energy(sigma->0) = -90.16503644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1445893E-03 (-0.2106169E-05)
number of electron 49.9999855 magnetization
augmentation part 2.0310309 magnetization
Broyden mixing:
rms(total) = 0.50888E-03 rms(broyden)= 0.50838E-03
rms(prec ) = 0.73242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
7.4658 3.9168 2.5843 2.3733 1.6846 0.9807 0.9807 0.9215 0.9551 0.9551
1.0660 1.0660 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.75538342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21430054
PAW double counting = 5553.53677433 -5492.00674499
entropy T*S EENTRO = 0.02494429
eigenvalues EBANDS = -561.77280425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15686456 eV
energy without entropy = -90.18180885 energy(sigma->0) = -90.16517932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9166243E-04 (-0.1768672E-05)
number of electron 49.9999855 magnetization
augmentation part 2.0308529 magnetization
Broyden mixing:
rms(total) = 0.32098E-03 rms(broyden)= 0.32050E-03
rms(prec ) = 0.44965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
7.6552 4.3079 2.6752 2.3776 1.5671 1.5671 0.9392 0.9392 1.0728 1.0728
1.0451 1.0451 0.9609 0.9609 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.75931220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21487830
PAW double counting = 5553.82928522 -5492.29940552
entropy T*S EENTRO = 0.02494305
eigenvalues EBANDS = -561.76939401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15695622 eV
energy without entropy = -90.18189927 energy(sigma->0) = -90.16527057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4108266E-04 (-0.5926162E-06)
number of electron 49.9999855 magnetization
augmentation part 2.0308630 magnetization
Broyden mixing:
rms(total) = 0.27074E-03 rms(broyden)= 0.27068E-03
rms(prec ) = 0.35692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9562
7.8404 4.5236 2.5742 2.5742 2.1502 1.7016 0.9841 0.9841 1.0781 1.0781
0.9770 0.9770 0.8978 0.8978 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.74351912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21420194
PAW double counting = 5553.45399343 -5491.92397494
entropy T*S EENTRO = 0.02494189
eigenvalues EBANDS = -561.78468944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15699730 eV
energy without entropy = -90.18193919 energy(sigma->0) = -90.16531126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1387908E-04 (-0.2188330E-06)
number of electron 49.9999855 magnetization
augmentation part 2.0308741 magnetization
Broyden mixing:
rms(total) = 0.11886E-03 rms(broyden)= 0.11881E-03
rms(prec ) = 0.15326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9372
7.8844 4.7157 2.9305 2.5186 1.9953 1.3495 1.3495 0.9780 0.9780 1.3160
1.1400 1.1400 0.9797 0.9797 0.9066 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.74186626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21421473
PAW double counting = 5553.27848315 -5491.74843259
entropy T*S EENTRO = 0.02494289
eigenvalues EBANDS = -561.78640205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15701118 eV
energy without entropy = -90.18195407 energy(sigma->0) = -90.16532548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2439618E-05 (-0.1945359E-06)
number of electron 49.9999855 magnetization
augmentation part 2.0308741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.96689775
-Hartree energ DENC = -2984.74394814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21436493
PAW double counting = 5553.27924650 -5491.74924419
entropy T*S EENTRO = 0.02494375
eigenvalues EBANDS = -561.78442541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15701362 eV
energy without entropy = -90.18195737 energy(sigma->0) = -90.16532820
--------------------------------------------------------------------------------------------------------
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 -79.5565 2 -79.8000 3 -79.6722 4 -79.5253 5 -93.1166
6 -93.2488 7 -92.9186 8 -93.0079 9 -39.6141 10 -39.6471
11 -39.6117 12 -39.5410 13 -39.3720 14 -39.4978 15 -39.9932
16 -39.8610 17 -39.9000 18 -43.8828
E-fermi : -5.6517 XC(G=0): -2.6295 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.9417 2.00000
3 -23.6678 2.00000
4 -23.2856 2.00000
5 -13.9571 2.00000
6 -13.4427 2.00000
7 -12.4487 2.00000
8 -11.4077 2.00000
9 -10.6166 2.00000
10 -9.7799 2.00000
11 -9.6221 2.00000
12 -9.2135 2.00000
13 -8.8914 2.00000
14 -8.7102 2.00000
15 -8.4952 2.00000
16 -8.0507 2.00000
17 -7.8515 2.00000
18 -7.6494 2.00000
19 -7.1982 2.00000
20 -7.0151 2.00000
21 -6.8050 2.00000
22 -6.5790 2.00000
23 -6.3217 2.00002
24 -5.9316 2.06355
25 -5.7962 1.93494
26 -0.0650 0.00000
27 0.0033 0.00000
28 0.4202 0.00000
29 0.5552 0.00000
30 0.9323 0.00000
31 1.2049 0.00000
32 1.3661 0.00000
33 1.4804 0.00000
34 1.5614 0.00000
35 1.7017 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1996 2.00000
2 -23.9422 2.00000
3 -23.6682 2.00000
4 -23.2862 2.00000
5 -13.9574 2.00000
6 -13.4430 2.00000
7 -12.4492 2.00000
8 -11.4080 2.00000
9 -10.6163 2.00000
10 -9.7802 2.00000
11 -9.6216 2.00000
12 -9.2158 2.00000
13 -8.8917 2.00000
14 -8.7116 2.00000
15 -8.4952 2.00000
16 -8.0498 2.00000
17 -7.8524 2.00000
18 -7.6496 2.00000
19 -7.1989 2.00000
20 -7.0162 2.00000
21 -6.8050 2.00000
22 -6.5835 2.00000
23 -6.3216 2.00002
24 -5.9297 2.06424
25 -5.8014 1.95155
26 -0.0296 0.00000
27 0.2211 0.00000
28 0.3959 0.00000
29 0.6043 0.00000
30 0.8502 0.00000
31 1.0121 0.00000
32 1.2301 0.00000
33 1.3656 0.00000
34 1.5116 0.00000
35 1.5810 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9422 2.00000
3 -23.6682 2.00000
4 -23.2861 2.00000
5 -13.9563 2.00000
6 -13.4432 2.00000
7 -12.4517 2.00000
8 -11.4086 2.00000
9 -10.6106 2.00000
10 -9.7810 2.00000
11 -9.6301 2.00000
12 -9.2133 2.00000
13 -8.8901 2.00000
14 -8.7093 2.00000
15 -8.4960 2.00000
16 -8.0478 2.00000
17 -7.8555 2.00000
18 -7.6521 2.00000
19 -7.1988 2.00000
20 -7.0114 2.00000
21 -6.8082 2.00000
22 -6.5751 2.00000
23 -6.3274 2.00002
24 -5.9339 2.06271
25 -5.7915 1.91917
26 -0.0142 0.00000
27 0.0614 0.00000
28 0.4796 0.00000
29 0.5654 0.00000
30 0.7932 0.00000
31 0.9785 0.00000
32 1.2527 0.00000
33 1.3578 0.00000
34 1.5722 0.00000
35 1.7606 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1995 2.00000
2 -23.9422 2.00000
3 -23.6682 2.00000
4 -23.2862 2.00000
5 -13.9573 2.00000
6 -13.4430 2.00000
7 -12.4491 2.00000
8 -11.4084 2.00000
9 -10.6167 2.00000
10 -9.7806 2.00000
11 -9.6226 2.00000
12 -9.2140 2.00000
13 -8.8917 2.00000
14 -8.7106 2.00000
15 -8.4958 2.00000
16 -8.0512 2.00000
17 -7.8520 2.00000
18 -7.6503 2.00000
19 -7.1976 2.00000
20 -7.0161 2.00000
21 -6.8062 2.00000
22 -6.5797 2.00000
23 -6.3226 2.00002
24 -5.9319 2.06347
25 -5.7975 1.93921
26 -0.0632 0.00000
27 0.0634 0.00000
28 0.5350 0.00000
29 0.6272 0.00000
30 0.6946 0.00000
31 1.1826 0.00000
32 1.2293 0.00000
33 1.4229 0.00000
34 1.6105 0.00000
35 1.6793 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9423 2.00000
3 -23.6681 2.00000
4 -23.2861 2.00000
5 -13.9562 2.00000
6 -13.4432 2.00000
7 -12.4518 2.00000
8 -11.4084 2.00000
9 -10.6101 2.00000
10 -9.7807 2.00000
11 -9.6293 2.00000
12 -9.2153 2.00000
13 -8.8899 2.00000
14 -8.7102 2.00000
15 -8.4955 2.00000
16 -8.0464 2.00000
17 -7.8558 2.00000
18 -7.6516 2.00000
19 -7.1988 2.00000
20 -7.0118 2.00000
21 -6.8073 2.00000
22 -6.5788 2.00000
23 -6.3266 2.00002
24 -5.9311 2.06374
25 -5.7962 1.93509
26 0.0248 0.00000
27 0.2718 0.00000
28 0.4444 0.00000
29 0.6323 0.00000
30 0.7906 0.00000
31 0.9010 0.00000
32 1.1817 0.00000
33 1.2859 0.00000
34 1.4263 0.00000
35 1.4975 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1996 2.00000
2 -23.9422 2.00000
3 -23.6680 2.00000
4 -23.2861 2.00000
5 -13.9563 2.00000
6 -13.4432 2.00000
7 -12.4516 2.00000
8 -11.4085 2.00000
9 -10.6106 2.00000
10 -9.7813 2.00000
11 -9.6301 2.00000
12 -9.2134 2.00000
13 -8.8900 2.00000
14 -8.7092 2.00000
15 -8.4961 2.00000
16 -8.0477 2.00000
17 -7.8554 2.00000
18 -7.6523 2.00000
19 -7.1976 2.00000
20 -7.0116 2.00000
21 -6.8084 2.00000
22 -6.5750 2.00000
23 -6.3275 2.00002
24 -5.9334 2.06291
25 -5.7922 1.92145
26 -0.0081 0.00000
27 0.0808 0.00000
28 0.5257 0.00000
29 0.6478 0.00000
30 0.8399 0.00000
31 0.9814 0.00000
32 1.2039 0.00000
33 1.2828 0.00000
34 1.4372 0.00000
35 1.5479 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9421 2.00000
3 -23.6681 2.00000
4 -23.2861 2.00000
5 -13.9574 2.00000
6 -13.4431 2.00000
7 -12.4492 2.00000
8 -11.4080 2.00000
9 -10.6161 2.00000
10 -9.7804 2.00000
11 -9.6217 2.00000
12 -9.2160 2.00000
13 -8.8915 2.00000
14 -8.7115 2.00000
15 -8.4954 2.00000
16 -8.0497 2.00000
17 -7.8525 2.00000
18 -7.6495 2.00000
19 -7.1976 2.00000
20 -7.0165 2.00000
21 -6.8051 2.00000
22 -6.5834 2.00000
23 -6.3218 2.00002
24 -5.9288 2.06456
25 -5.8022 1.95371
26 -0.0313 0.00000
27 0.2438 0.00000
28 0.4765 0.00000
29 0.7684 0.00000
30 0.8526 0.00000
31 0.8972 0.00000
32 1.1464 0.00000
33 1.3421 0.00000
34 1.3702 0.00000
35 1.6226 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.9419 2.00000
3 -23.6676 2.00000
4 -23.2857 2.00000
5 -13.9561 2.00000
6 -13.4430 2.00000
7 -12.4516 2.00000
8 -11.4078 2.00000
9 -10.6097 2.00000
10 -9.7807 2.00000
11 -9.6290 2.00000
12 -9.2150 2.00000
13 -8.8894 2.00000
14 -8.7097 2.00000
15 -8.4953 2.00000
16 -8.0459 2.00000
17 -7.8554 2.00000
18 -7.6512 2.00000
19 -7.1970 2.00000
20 -7.0114 2.00000
21 -6.8068 2.00000
22 -6.5782 2.00000
23 -6.3267 2.00002
24 -5.9298 2.06421
25 -5.7963 1.93531
26 0.0276 0.00000
27 0.2718 0.00000
28 0.4742 0.00000
29 0.6531 0.00000
30 0.9471 0.00000
31 1.0585 0.00000
32 1.1177 0.00000
33 1.1529 0.00000
34 1.3198 0.00000
35 1.5839 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
13.656 -16.731 -0.050 -0.026 0.011 0.063 0.032 -0.014
-16.731 20.529 0.064 0.033 -0.014 -0.080 -0.041 0.018
-0.050 0.064 -10.244 0.008 -0.043 12.653 -0.011 0.058
-0.026 0.033 0.008 -10.220 0.050 -0.011 12.621 -0.067
0.011 -0.014 -0.043 0.050 -10.314 0.058 -0.067 12.746
0.063 -0.080 12.653 -0.011 0.058 -15.548 0.015 -0.078
0.032 -0.041 -0.011 12.621 -0.067 0.015 -15.505 0.090
-0.014 0.018 0.058 -0.067 12.746 -0.078 0.090 -15.673
total augmentation occupancy for first ion, spin component: 1
2.971 0.551 0.169 0.088 -0.041 0.069 0.036 -0.016
0.551 0.136 0.166 0.084 -0.037 0.032 0.017 -0.008
0.169 0.166 2.268 -0.021 0.085 0.296 -0.012 0.061
0.088 0.084 -0.021 2.253 -0.089 -0.012 0.268 -0.069
-0.041 -0.037 0.085 -0.089 2.415 0.061 -0.069 0.394
0.069 0.032 0.296 -0.012 0.061 0.043 -0.004 0.017
0.036 0.017 -0.012 0.268 -0.069 -0.004 0.037 -0.019
-0.016 -0.008 0.061 -0.069 0.394 0.017 -0.019 0.072
------------------------ 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 348.03643 1196.64071 -530.71235 -58.57545 -99.33049 -484.54743
Hartree 1090.49507 1556.56622 337.66952 -52.70602 -72.97379 -347.38670
E(xc) -203.96424 -202.93956 -204.23493 0.09641 -0.05781 -0.32085
Local -2031.89388 -3288.71680 -403.48545 115.30636 169.03005 821.98694
n-local 15.53532 16.35389 16.63831 -0.47809 0.16748 0.96202
augment 8.08753 5.47608 8.02917 -0.25130 0.12981 0.28341
Kinetic 762.65534 704.92859 763.78981 -2.52917 1.89662 8.69066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5153765 -4.1578235 -4.7728717 0.8627457 -1.1381328 -0.3319485
in kB -5.6322566 -6.6615706 -7.6469868 1.3822717 -1.8234906 -0.5318404
external PRESSURE = -6.6469380 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
-----------------------------------------------------------------------------------------------
-.591E+02 0.195E+03 0.805E+02 0.636E+02 -.215E+03 -.911E+02 -.451E+01 0.211E+02 0.107E+02 0.309E-04 -.680E-03 -.146E-03
-.835E+02 -.632E+02 0.220E+02 0.694E+02 0.612E+02 -.117E+02 0.144E+02 0.185E+01 -.101E+02 -.475E-03 0.118E-03 0.415E-03
0.723E+02 0.713E+02 -.169E+03 -.688E+02 -.763E+02 0.184E+03 -.356E+01 0.425E+01 -.154E+02 0.594E-04 0.434E-04 0.456E-03
0.157E+03 -.875E+02 0.116E+03 -.172E+03 0.624E+02 -.141E+03 0.155E+02 0.249E+02 0.254E+02 0.731E-04 -.107E-03 -.992E-04
0.977E+02 0.150E+03 -.956E+01 -.998E+02 -.153E+03 0.928E+01 0.233E+01 0.330E+01 0.211E+00 -.633E-04 -.576E-04 0.197E-03
-.168E+03 0.547E+02 0.547E+02 0.171E+03 -.563E+02 -.552E+02 -.359E+01 0.106E+01 0.483E+00 -.471E-03 0.127E-02 0.154E-03
0.711E+02 -.853E+02 -.149E+03 -.714E+02 0.875E+02 0.152E+03 0.153E+00 -.202E+01 -.272E+01 0.716E-04 -.557E-04 0.618E-04
-.599E+02 -.149E+03 0.557E+02 0.609E+02 0.151E+03 -.575E+02 -.122E+01 -.285E+01 0.179E+01 -.166E-03 -.121E-02 0.336E-03
0.664E+01 0.416E+02 -.312E+02 -.651E+01 -.440E+02 0.332E+02 -.140E+00 0.241E+01 -.205E+01 0.182E-05 -.977E-04 0.653E-04
0.398E+02 0.227E+02 0.302E+02 -.420E+02 -.231E+02 -.323E+02 0.219E+01 0.511E+00 0.220E+01 -.206E-04 -.414E-04 -.311E-04
-.285E+02 0.132E+02 0.443E+02 0.293E+02 -.135E+02 -.467E+02 -.109E+01 0.574E+00 0.276E+01 0.184E-04 -.220E-04 -.808E-04
-.438E+02 0.133E+02 -.252E+02 0.457E+02 -.136E+02 0.270E+02 -.213E+01 0.565E+00 -.209E+01 0.364E-04 0.186E-04 0.598E-04
0.412E+02 -.958E+01 -.341E+02 -.438E+02 0.970E+01 0.356E+02 0.269E+01 -.182E+00 -.159E+01 -.354E-04 0.559E-05 0.666E-04
-.199E+02 -.279E+02 -.433E+02 0.222E+02 0.294E+02 0.449E+02 -.229E+01 -.134E+01 -.165E+01 0.297E-04 0.479E-04 0.570E-04
0.432E+01 -.404E+02 -.916E+01 -.594E+01 0.419E+02 0.105E+02 0.179E+01 -.180E+01 -.141E+01 -.259E-04 0.572E-04 0.383E-04
-.664E+00 -.172E+02 0.463E+02 0.175E+00 0.176E+02 -.493E+02 0.703E+00 -.712E-01 0.304E+01 -.211E-04 0.979E-05 -.549E-04
-.378E+02 -.254E+02 -.542E+01 0.406E+02 0.264E+02 0.614E+01 -.276E+01 -.109E+01 -.958E+00 -.447E-05 0.815E-05 0.194E-04
-.495E+01 -.995E+02 0.167E+02 0.740E+01 0.107E+03 -.178E+02 -.242E+01 -.786E+01 0.929E+00 0.224E-04 -.291E-05 0.165E-04
-----------------------------------------------------------------------------------------------
-.160E+02 -.433E+02 -.962E+01 0.560E-13 -.284E-13 0.142E-13 0.160E+02 0.433E+02 0.960E+01 -.939E-03 -.693E-03 0.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74674 2.29750 4.84470 0.041746 0.681405 0.140860
5.34659 4.94362 4.75263 0.245139 -0.181837 0.141824
3.02940 3.64413 6.53670 -0.034176 -0.668339 -0.332952
2.39352 5.85139 5.13787 -0.157693 -0.141611 0.344536
3.30200 2.27712 5.66326 0.239045 -0.069651 -0.071982
5.95283 3.41819 4.58740 0.015982 -0.559753 0.060361
2.59865 5.21111 6.66135 -0.162557 0.227276 0.120364
5.47069 6.54324 4.35985 -0.167085 -0.044471 -0.019984
3.36215 1.14442 6.62692 -0.018309 0.020625 0.019092
2.25104 2.04326 4.63078 -0.070948 0.117334 0.094831
6.49946 3.15592 3.19716 -0.209214 0.227676 0.385456
7.01892 3.15692 5.62916 -0.244520 0.218063 -0.260330
1.31297 5.29337 7.41814 0.065812 -0.059204 -0.074825
3.68891 5.87884 7.43091 -0.023777 0.163289 -0.108606
4.47793 7.42656 5.08428 0.165622 -0.279711 -0.068597
5.16060 6.60829 2.90203 0.214177 0.263610 -0.006600
6.80307 7.05820 4.79129 0.062264 -0.013783 -0.236342
2.68539 6.77309 5.05615 0.038491 0.099082 -0.127108
-----------------------------------------------------------------------------------
total drift: -0.002218 0.006296 -0.016764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1570136195 eV
energy without entropy= -90.1819573668 energy(sigma->0) = -90.16532820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.241 2.950 0.005 4.196
2 1.233 2.970 0.005 4.208
3 1.233 2.982 0.005 4.220
4 1.247 2.941 0.011 4.199
5 0.671 0.947 0.298 1.915
6 0.667 0.930 0.289 1.886
7 0.674 0.962 0.301 1.936
8 0.686 0.967 0.201 1.854
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.148 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
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 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.66 1.11 25.94
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.646
User time (sec): 160.698
System time (sec): 0.948
Elapsed time (sec): 161.797
Maximum memory used (kb): 891372.
Average memory used (kb): N/A
Minor page faults: 164815
Major page faults: 0
Voluntary context switches: 3766