iterations/neb0_image06_iter239_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 07:39:27
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 0.234 0.492- 6 1.63 5 1.65
2 0.580 0.485 0.494- 8 1.64 6 1.65
3 0.284 0.352 0.647- 7 1.63 5 1.64
4 0.328 0.577 0.503- 7 1.66 8 1.73
5 0.328 0.217 0.564- 9 1.48 10 1.48 3 1.64 1 1.65
6 0.607 0.325 0.464- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.283 0.515 0.650- 14 1.48 13 1.50 3 1.63 4 1.66
8 0.489 0.615 0.450- 16 1.49 17 1.52 2 1.64 4 1.73
9 0.336 0.108 0.664- 5 1.48
10 0.228 0.186 0.459- 5 1.48
11 0.648 0.314 0.320- 6 1.50
12 0.715 0.285 0.559- 6 1.49
13 0.146 0.548 0.702- 7 1.50
14 0.385 0.573 0.740- 7 1.48
15 0.389 0.810 0.526-
16 0.473 0.636 0.304- 8 1.49
17 0.592 0.719 0.490- 8 1.52
18 0.323 0.774 0.503-
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)
0.474765960 0.233645150 0.491776810
0.579643690 0.484877000 0.494047330
0.283614380 0.351814170 0.647226990
0.328479840 0.577443580 0.502905700
0.327614980 0.216645380 0.564496230
0.607123620 0.325244920 0.463958640
0.283240430 0.514957300 0.649708020
0.489275690 0.614976430 0.450207010
0.335817490 0.108120620 0.664254860
0.228490280 0.185659700 0.458789040
0.648148510 0.314349220 0.320099880
0.714580470 0.284851490 0.559315520
0.146327520 0.548024070 0.702205930
0.385080190 0.573351940 0.740198320
0.389146160 0.809901990 0.525555920
0.473453240 0.636171480 0.303711800
0.592441790 0.718882560 0.489529020
0.322841720 0.773600990 0.503071190
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)
0.47476596 0.23364515 0.49177681
0.57964369 0.48487700 0.49404733
0.28361438 0.35181417 0.64722699
0.32847984 0.57744358 0.50290570
0.32761498 0.21664538 0.56449623
0.60712362 0.32524492 0.46395864
0.28324043 0.51495730 0.64970802
0.48927569 0.61497643 0.45020701
0.33581749 0.10812062 0.66425486
0.22849028 0.18565970 0.45878904
0.64814851 0.31434922 0.32009988
0.71458047 0.28485149 0.55931552
0.14632752 0.54802407 0.70220593
0.38508019 0.57335194 0.74019832
0.38914616 0.80990199 0.52555592
0.47345324 0.63617148 0.30371180
0.59244179 0.71888256 0.48952902
0.32284172 0.77360099 0.50307119
position of ions in cartesian coordinates (Angst):
4.74765960 2.33645150 4.91776810
5.79643690 4.84877000 4.94047330
2.83614380 3.51814170 6.47226990
3.28479840 5.77443580 5.02905700
3.27614980 2.16645380 5.64496230
6.07123620 3.25244920 4.63958640
2.83240430 5.14957300 6.49708020
4.89275690 6.14976430 4.50207010
3.35817490 1.08120620 6.64254860
2.28490280 1.85659700 4.58789040
6.48148510 3.14349220 3.20099880
7.14580470 2.84851490 5.59315520
1.46327520 5.48024070 7.02205930
3.85080190 5.73351940 7.40198320
3.89146160 8.09901990 5.25555920
4.73453240 6.36171480 3.03711800
5.92441790 7.18882560 4.89529020
3.22841720 7.73600990 5.03071190
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4062 (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 : 632
total energy-change (2. order) : 0.3726455E+03 (-0.1431250E+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 = 1145.26285931
-Hartree energ DENC = -2938.80515178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39110137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01186355
eigenvalues EBANDS = -266.91623446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.64552888 eV
energy without entropy = 372.65739243 energy(sigma->0) = 372.64948340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3681662E+03 (-0.3560631E+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 = 1145.26285931
-Hartree energ DENC = -2938.80515178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39110137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00251134
eigenvalues EBANDS = -635.09676263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.47937560 eV
energy without entropy = 4.47686426 energy(sigma->0) = 4.47853849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9955908E+02 (-0.9918129E+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 = 1145.26285931
-Hartree energ DENC = -2938.80515178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39110137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01984365
eigenvalues EBANDS = -734.67317940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.07970886 eV
energy without entropy = -95.09955251 energy(sigma->0) = -95.08632341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4865803E+01 (-0.4849786E+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 = 1145.26285931
-Hartree energ DENC = -2938.80515178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39110137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03012578
eigenvalues EBANDS = -739.54926440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.94551172 eV
energy without entropy = -99.97563750 energy(sigma->0) = -99.95555365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1030726E+00 (-0.1030189E+00)
number of electron 49.9999897 magnetization
augmentation part 2.6794517 magnetization
Broyden mixing:
rms(total) = 0.22350E+01 rms(broyden)= 0.22341E+01
rms(prec ) = 0.27365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -2938.80515178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39110137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02968965
eigenvalues EBANDS = -739.65190087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04858433 eV
energy without entropy = -100.07827397 energy(sigma->0) = -100.05848087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8478003E+01 (-0.3009778E+01)
number of electron 49.9999911 magnetization
augmentation part 2.1100641 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.12993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
1.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3039.22582150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05996176
PAW double counting = 3113.48581203 -3051.82035498
entropy T*S EENTRO = 0.01731410
eigenvalues EBANDS = -635.98550343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57058152 eV
energy without entropy = -91.58789562 energy(sigma->0) = -91.57635289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8089337E+00 (-0.1712411E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0221247 magnetization
Broyden mixing:
rms(total) = 0.47882E+00 rms(broyden)= 0.47875E+00
rms(prec ) = 0.58342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
1.1217 1.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3065.00823665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12135118
PAW double counting = 4759.28851781 -4697.72534999
entropy T*S EENTRO = 0.01514061
eigenvalues EBANDS = -611.35108129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76164782 eV
energy without entropy = -90.77678842 energy(sigma->0) = -90.76669469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3698760E+00 (-0.5592371E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0452364 magnetization
Broyden mixing:
rms(total) = 0.16507E+00 rms(broyden)= 0.16506E+00
rms(prec ) = 0.22565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.1823 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3080.25870519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34520028
PAW double counting = 5478.87472641 -5417.30346742
entropy T*S EENTRO = 0.01401910
eigenvalues EBANDS = -596.96155555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39177185 eV
energy without entropy = -90.40579096 energy(sigma->0) = -90.39644489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8647013E-01 (-0.1267751E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0455910 magnetization
Broyden mixing:
rms(total) = 0.42654E-01 rms(broyden)= 0.42633E-01
rms(prec ) = 0.86248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.3944 1.0858 1.0858 1.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3096.50053722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34569410
PAW double counting = 5769.93034063 -5708.41420100
entropy T*S EENTRO = 0.01391090
eigenvalues EBANDS = -581.57851964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30530172 eV
energy without entropy = -90.31921262 energy(sigma->0) = -90.30993869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9564859E-02 (-0.3681310E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0367635 magnetization
Broyden mixing:
rms(total) = 0.28899E-01 rms(broyden)= 0.28889E-01
rms(prec ) = 0.54111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
2.5019 2.5019 0.9602 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3105.39150207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69696365
PAW double counting = 5789.34720816 -5727.84231604
entropy T*S EENTRO = 0.01406176
eigenvalues EBANDS = -573.01816283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29573686 eV
energy without entropy = -90.30979862 energy(sigma->0) = -90.30042411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4332413E-02 (-0.1060917E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0434791 magnetization
Broyden mixing:
rms(total) = 0.15953E-01 rms(broyden)= 0.15945E-01
rms(prec ) = 0.31350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
2.6788 2.0258 1.4241 0.9882 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3107.88302675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65291390
PAW double counting = 5706.68503427 -5645.13769362
entropy T*S EENTRO = 0.01413663
eigenvalues EBANDS = -570.52944420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30006928 eV
energy without entropy = -90.31420591 energy(sigma->0) = -90.30478149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1942978E-02 (-0.2626629E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0408274 magnetization
Broyden mixing:
rms(total) = 0.84582E-02 rms(broyden)= 0.84558E-02
rms(prec ) = 0.20330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
3.3559 2.5514 1.8846 0.9752 1.0453 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3110.40037933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75551590
PAW double counting = 5733.64750320 -5672.10521897
entropy T*S EENTRO = 0.01415190
eigenvalues EBANDS = -568.11159546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30201225 eV
energy without entropy = -90.31616415 energy(sigma->0) = -90.30672955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4242275E-02 (-0.2036302E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0415177 magnetization
Broyden mixing:
rms(total) = 0.70824E-02 rms(broyden)= 0.70799E-02
rms(prec ) = 0.11923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
3.4386 2.3158 2.3158 0.9383 1.1205 1.1205 1.0347 1.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3112.24401936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75651023
PAW double counting = 5718.79032790 -5657.23543897
entropy T*S EENTRO = 0.01417902
eigenvalues EBANDS = -566.28582386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30625453 eV
energy without entropy = -90.32043355 energy(sigma->0) = -90.31098087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2225416E-02 (-0.4900185E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0409389 magnetization
Broyden mixing:
rms(total) = 0.30567E-02 rms(broyden)= 0.30547E-02
rms(prec ) = 0.69121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
4.8807 2.6323 2.2725 0.9131 1.0810 1.1596 1.1596 1.1223 1.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3112.84158966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77148101
PAW double counting = 5726.06506591 -5664.51341227
entropy T*S EENTRO = 0.01418198
eigenvalues EBANDS = -565.70221742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30847994 eV
energy without entropy = -90.32266193 energy(sigma->0) = -90.31320727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2725419E-02 (-0.4526362E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0403348 magnetization
Broyden mixing:
rms(total) = 0.32930E-02 rms(broyden)= 0.32913E-02
rms(prec ) = 0.50742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
5.8114 2.7117 2.3234 1.7507 1.0961 1.0961 0.9223 0.9223 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.33509403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77487005
PAW double counting = 5729.35626325 -5667.80663699
entropy T*S EENTRO = 0.01418782
eigenvalues EBANDS = -565.21280596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31120536 eV
energy without entropy = -90.32539318 energy(sigma->0) = -90.31593464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1317529E-02 (-0.1266775E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0403646 magnetization
Broyden mixing:
rms(total) = 0.18301E-02 rms(broyden)= 0.18297E-02
rms(prec ) = 0.29101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
6.7346 3.1477 2.5617 1.9333 1.1033 1.1033 1.2923 1.1417 1.1417 0.9066
0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.40042049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77163164
PAW double counting = 5729.83500540 -5668.28555120
entropy T*S EENTRO = 0.01418648
eigenvalues EBANDS = -565.14538523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31252289 eV
energy without entropy = -90.32670937 energy(sigma->0) = -90.31725172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9799194E-03 (-0.2112141E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0409875 magnetization
Broyden mixing:
rms(total) = 0.17210E-02 rms(broyden)= 0.17196E-02
rms(prec ) = 0.22503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
7.0520 3.4387 2.5762 2.0710 1.5244 1.0578 1.0578 1.1250 1.1250 0.9579
0.9579 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.29057966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76351844
PAW double counting = 5728.06021853 -5666.50943100
entropy T*S EENTRO = 0.01417992
eigenvalues EBANDS = -565.24941954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31350281 eV
energy without entropy = -90.32768273 energy(sigma->0) = -90.31822945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2254387E-03 (-0.2722338E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0407927 magnetization
Broyden mixing:
rms(total) = 0.94517E-03 rms(broyden)= 0.94505E-03
rms(prec ) = 0.12217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.4118 3.9065 2.5704 2.4095 1.6893 1.1339 1.1339 1.1253 1.1253 1.0295
1.0295 0.9136 0.7662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.29455451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76388126
PAW double counting = 5727.75525608 -5666.20478059
entropy T*S EENTRO = 0.01418292
eigenvalues EBANDS = -565.24572393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31372825 eV
energy without entropy = -90.32791117 energy(sigma->0) = -90.31845589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1103842E-03 (-0.3698744E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0406351 magnetization
Broyden mixing:
rms(total) = 0.62258E-03 rms(broyden)= 0.62161E-03
rms(prec ) = 0.81988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.3899 4.0438 2.5760 2.3178 1.7292 1.0788 1.0788 1.1230 1.1230 1.0054
1.0054 0.9259 0.8103 0.8103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.27791334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76316290
PAW double counting = 5727.46185562 -5665.91119990
entropy T*S EENTRO = 0.01418286
eigenvalues EBANDS = -565.26193728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31383863 eV
energy without entropy = -90.32802150 energy(sigma->0) = -90.31856626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1250961E-04 (-0.3540407E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0407008 magnetization
Broyden mixing:
rms(total) = 0.31402E-03 rms(broyden)= 0.31394E-03
rms(prec ) = 0.44115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
7.6752 4.3731 2.6144 2.6144 1.7741 1.1322 1.1322 1.0652 1.0652 1.1431
1.1431 1.2052 0.9480 0.8482 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.27224876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76286199
PAW double counting = 5727.44500006 -5665.89431534
entropy T*S EENTRO = 0.01418106
eigenvalues EBANDS = -565.26734066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31385114 eV
energy without entropy = -90.32803220 energy(sigma->0) = -90.31857816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4570621E-04 (-0.9704470E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0407478 magnetization
Broyden mixing:
rms(total) = 0.31244E-03 rms(broyden)= 0.31207E-03
rms(prec ) = 0.40344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9831
7.8493 4.6703 2.8507 2.6503 1.8067 1.8067 0.9760 0.9760 1.0817 1.0817
1.1357 1.1357 0.9573 0.9444 0.9444 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.26219152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76254793
PAW double counting = 5727.38909887 -5665.83835761
entropy T*S EENTRO = 0.01417913
eigenvalues EBANDS = -565.27718416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31389685 eV
energy without entropy = -90.32807598 energy(sigma->0) = -90.31862323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1276671E-04 (-0.2023208E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0407462 magnetization
Broyden mixing:
rms(total) = 0.20567E-03 rms(broyden)= 0.20565E-03
rms(prec ) = 0.26308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9674
7.9257 4.9109 2.9611 2.5247 2.1589 1.7635 1.0663 1.0663 1.1355 1.1355
1.1319 1.1319 0.9916 0.9916 0.8860 0.8324 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.26866096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76293492
PAW double counting = 5727.55052491 -5665.99978138
entropy T*S EENTRO = 0.01417982
eigenvalues EBANDS = -565.27111743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31390962 eV
energy without entropy = -90.32808944 energy(sigma->0) = -90.31863623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2738877E-05 (-0.1831840E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0407462 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.26285931
-Hartree energ DENC = -3113.27549938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76333153
PAW double counting = 5727.72933885 -5666.17865241
entropy T*S EENTRO = 0.01418062
eigenvalues EBANDS = -565.26462206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31391236 eV
energy without entropy = -90.32809297 energy(sigma->0) = -90.31863923
--------------------------------------------------------------------------------------------------------
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 -79.7521 2 -79.6337 3 -79.7700 4 -79.5781 5 -93.1786
6 -93.1090 7 -93.1212 8 -93.3985 9 -39.6979 10 -39.7310
11 -39.6283 12 -39.5862 13 -39.6951 14 -39.5709 15 -40.5737
16 -39.6937 17 -39.6869 18 -40.7893
E-fermi : -5.6849 XC(G=0): -2.5650 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3059 2.00000
2 -23.7958 2.00000
3 -23.7131 2.00000
4 -23.1713 2.00000
5 -14.1932 2.00000
6 -13.1275 2.00000
7 -12.8788 2.00000
8 -11.0794 2.00000
9 -10.6502 2.00000
10 -9.8739 2.00000
11 -9.6410 2.00000
12 -9.3053 2.00000
13 -9.1927 2.00000
14 -8.8310 2.00000
15 -8.6531 2.00000
16 -8.3843 2.00000
17 -8.0696 2.00000
18 -7.6174 2.00000
19 -7.4321 2.00000
20 -7.1317 2.00000
21 -6.9322 2.00000
22 -6.4574 2.00000
23 -6.1853 2.00230
24 -6.1504 2.00483
25 -5.8436 1.97671
26 -0.0460 0.00000
27 0.2338 0.00000
28 0.4424 0.00000
29 0.5086 0.00000
30 0.7194 0.00000
31 1.1049 0.00000
32 1.3543 0.00000
33 1.4684 0.00000
34 1.5599 0.00000
35 1.6437 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7962 2.00000
3 -23.7136 2.00000
4 -23.1718 2.00000
5 -14.1934 2.00000
6 -13.1278 2.00000
7 -12.8792 2.00000
8 -11.0799 2.00000
9 -10.6501 2.00000
10 -9.8730 2.00000
11 -9.6415 2.00000
12 -9.3053 2.00000
13 -9.1968 2.00000
14 -8.8315 2.00000
15 -8.6536 2.00000
16 -8.3836 2.00000
17 -8.0694 2.00000
18 -7.6182 2.00000
19 -7.4328 2.00000
20 -7.1331 2.00000
21 -6.9323 2.00000
22 -6.4583 2.00000
23 -6.1866 2.00223
24 -6.1500 2.00487
25 -5.8478 1.98737
26 -0.0296 0.00000
27 0.2983 0.00000
28 0.4290 0.00000
29 0.6770 0.00000
30 0.7258 0.00000
31 1.0105 0.00000
32 1.2668 0.00000
33 1.3582 0.00000
34 1.5450 0.00000
35 1.7198 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7962 2.00000
3 -23.7136 2.00000
4 -23.1718 2.00000
5 -14.1915 2.00000
6 -13.1293 2.00000
7 -12.8838 2.00000
8 -11.0703 2.00000
9 -10.6272 2.00000
10 -9.9215 2.00000
11 -9.6448 2.00000
12 -9.3247 2.00000
13 -9.1853 2.00000
14 -8.8195 2.00000
15 -8.6584 2.00000
16 -8.3285 2.00000
17 -8.0861 2.00000
18 -7.6182 2.00000
19 -7.4338 2.00000
20 -7.1337 2.00000
21 -6.9215 2.00000
22 -6.4878 2.00000
23 -6.1794 2.00262
24 -6.1510 2.00478
25 -5.8517 1.99658
26 0.0624 0.00000
27 0.2674 0.00000
28 0.4159 0.00000
29 0.4986 0.00000
30 0.9026 0.00000
31 1.0234 0.00000
32 1.1780 0.00000
33 1.3749 0.00000
34 1.6573 0.00000
35 1.7730 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3065 2.00000
2 -23.7962 2.00000
3 -23.7136 2.00000
4 -23.1718 2.00000
5 -14.1934 2.00000
6 -13.1278 2.00000
7 -12.8792 2.00000
8 -11.0800 2.00000
9 -10.6506 2.00000
10 -9.8742 2.00000
11 -9.6416 2.00000
12 -9.3058 2.00000
13 -9.1931 2.00000
14 -8.8310 2.00000
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16 -8.3850 2.00000
17 -8.0700 2.00000
18 -7.6185 2.00000
19 -7.4324 2.00000
20 -7.1322 2.00000
21 -6.9325 2.00000
22 -6.4589 2.00000
23 -6.1859 2.00226
24 -6.1509 2.00478
25 -5.8458 1.98255
26 0.0074 0.00000
27 0.2536 0.00000
28 0.5090 0.00000
29 0.6083 0.00000
30 0.6666 0.00000
31 0.8049 0.00000
32 1.2788 0.00000
33 1.4304 0.00000
34 1.6390 0.00000
35 1.7028 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7960 2.00000
3 -23.7136 2.00000
4 -23.1719 2.00000
5 -14.1915 2.00000
6 -13.1293 2.00000
7 -12.8839 2.00000
8 -11.0701 2.00000
9 -10.6267 2.00000
10 -9.9201 2.00000
11 -9.6449 2.00000
12 -9.3244 2.00000
13 -9.1890 2.00000
14 -8.8193 2.00000
15 -8.6585 2.00000
16 -8.3274 2.00000
17 -8.0852 2.00000
18 -7.6181 2.00000
19 -7.4338 2.00000
20 -7.1341 2.00000
21 -6.9212 2.00000
22 -6.4876 2.00000
23 -6.1799 2.00258
24 -6.1501 2.00486
25 -5.8550 2.00378
26 0.0727 0.00000
27 0.2957 0.00000
28 0.4877 0.00000
29 0.6105 0.00000
30 0.9342 0.00000
31 1.0917 0.00000
32 1.1110 0.00000
33 1.3684 0.00000
34 1.5019 0.00000
35 1.5991 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7962 2.00000
3 -23.7136 2.00000
4 -23.1717 2.00000
5 -14.1915 2.00000
6 -13.1293 2.00000
7 -12.8838 2.00000
8 -11.0701 2.00000
9 -10.6272 2.00000
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11 -9.6450 2.00000
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13 -9.1853 2.00000
14 -8.8191 2.00000
15 -8.6585 2.00000
16 -8.3286 2.00000
17 -8.0861 2.00000
18 -7.6182 2.00000
19 -7.4336 2.00000
20 -7.1331 2.00000
21 -6.9213 2.00000
22 -6.4884 2.00000
23 -6.1792 2.00263
24 -6.1509 2.00478
25 -5.8528 1.99905
26 0.0983 0.00000
27 0.2460 0.00000
28 0.4691 0.00000
29 0.6111 0.00000
30 0.8773 0.00000
31 0.9769 0.00000
32 1.1905 0.00000
33 1.3182 0.00000
34 1.5848 0.00000
35 1.6301 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7962 2.00000
3 -23.7136 2.00000
4 -23.1717 2.00000
5 -14.1934 2.00000
6 -13.1277 2.00000
7 -12.8792 2.00000
8 -11.0799 2.00000
9 -10.6501 2.00000
10 -9.8729 2.00000
11 -9.6417 2.00000
12 -9.3053 2.00000
13 -9.1967 2.00000
14 -8.8311 2.00000
15 -8.6539 2.00000
16 -8.3836 2.00000
17 -8.0694 2.00000
18 -7.6182 2.00000
19 -7.4321 2.00000
20 -7.1328 2.00000
21 -6.9323 2.00000
22 -6.4585 2.00000
23 -6.1865 2.00223
24 -6.1498 2.00489
25 -5.8491 1.99048
26 -0.0146 0.00000
27 0.2848 0.00000
28 0.5024 0.00000
29 0.7078 0.00000
30 0.8628 0.00000
31 0.9382 0.00000
32 1.2042 0.00000
33 1.3530 0.00000
34 1.3989 0.00000
35 1.7074 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.7958 2.00000
3 -23.7131 2.00000
4 -23.1714 2.00000
5 -14.1913 2.00000
6 -13.1291 2.00000
7 -12.8838 2.00000
8 -11.0697 2.00000
9 -10.6264 2.00000
10 -9.9198 2.00000
11 -9.6448 2.00000
12 -9.3240 2.00000
13 -9.1888 2.00000
14 -8.8187 2.00000
15 -8.6583 2.00000
16 -8.3269 2.00000
17 -8.0848 2.00000
18 -7.6175 2.00000
19 -7.4328 2.00000
20 -7.1331 2.00000
21 -6.9205 2.00000
22 -6.4873 2.00000
23 -6.1793 2.00262
24 -6.1492 2.00495
25 -5.8557 2.00526
26 0.0728 0.00000
27 0.2790 0.00000
28 0.5569 0.00000
29 0.6489 0.00000
30 1.0255 0.00000
31 1.1492 0.00000
32 1.2563 0.00000
33 1.2805 0.00000
34 1.3936 0.00000
35 1.5583 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
13.691 -16.776 -0.036 -0.020 0.005 0.046 0.025 -0.006
-16.776 20.586 0.046 0.026 -0.006 -0.059 -0.033 0.007
-0.036 0.046 -10.266 0.011 -0.049 12.684 -0.015 0.066
-0.020 0.026 0.011 -10.251 0.050 -0.015 12.663 -0.067
0.005 -0.006 -0.049 0.050 -10.366 0.066 -0.067 12.817
0.046 -0.059 12.684 -0.015 0.066 -15.591 0.020 -0.089
0.025 -0.033 -0.015 12.663 -0.067 0.020 -15.563 0.091
-0.006 0.007 0.066 -0.067 12.817 -0.089 0.091 -15.769
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.130 0.070 -0.014 0.052 0.029 -0.006
0.577 0.140 0.119 0.066 -0.016 0.024 0.013 -0.003
0.130 0.119 2.277 -0.029 0.103 0.287 -0.017 0.068
0.070 0.066 -0.029 2.267 -0.090 -0.017 0.270 -0.067
-0.014 -0.016 0.103 -0.090 2.484 0.068 -0.067 0.425
0.052 0.024 0.287 -0.017 0.068 0.041 -0.005 0.019
0.029 0.013 -0.017 0.270 -0.067 -0.005 0.037 -0.019
-0.006 -0.003 0.068 -0.067 0.425 0.019 -0.019 0.081
------------------------ 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 473.04038 1276.46107 -604.24072 -24.33811 -89.63444 -556.53956
Hartree 1103.83207 1712.83552 296.60237 -29.70805 -62.06339 -368.47338
E(xc) -204.07232 -203.65921 -204.84924 -0.03106 0.04272 -0.43950
Local -2149.36443 -3548.30493 -287.03079 55.04064 151.80891 910.52558
n-local 15.55638 14.46609 15.32614 2.21446 -1.64347 0.23948
augment 7.14748 6.90553 7.97199 -0.28612 0.16044 0.47247
Kinetic 739.23425 734.82327 765.50797 -5.28667 1.80148 15.68217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0931272 1.0603903 -3.1792439 -2.3949136 0.4722547 1.4672585
in kB -11.3644475 1.6989333 -5.0937126 -3.8370763 0.7566357 2.3508083
external PRESSURE = -4.9197423 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
-----------------------------------------------------------------------------------------------
-.508E+02 0.186E+03 0.738E+02 0.526E+02 -.200E+03 -.820E+02 -.219E+01 0.148E+02 0.831E+01 0.339E-04 0.246E-04 -.127E-03
-.191E+03 -.663E+02 -.138E+02 0.205E+03 0.726E+02 0.283E+02 -.137E+02 -.670E+01 -.146E+02 -.481E-03 -.149E-03 -.363E-03
0.137E+03 0.721E+02 -.160E+03 -.146E+03 -.785E+02 0.176E+03 0.913E+01 0.611E+01 -.159E+02 0.822E-04 0.800E-05 -.463E-04
0.148E+03 -.117E+03 0.100E+03 -.164E+03 0.121E+03 -.120E+03 0.172E+02 -.505E+01 0.193E+02 0.234E-03 0.286E-03 -.521E-04
0.960E+02 0.155E+03 -.519E+01 -.982E+02 -.158E+03 0.546E+01 0.239E+01 0.329E+01 -.252E+00 0.154E-03 0.275E-03 0.104E-03
-.167E+03 0.763E+02 0.622E+02 0.170E+03 -.765E+02 -.629E+02 -.254E+01 0.496E+00 0.593E+00 -.245E-03 -.523E-03 -.550E-04
0.949E+02 -.913E+02 -.141E+03 -.939E+02 0.933E+02 0.144E+03 -.993E+00 -.167E+01 -.307E+01 0.268E-04 -.383E-03 0.126E-03
-.504E+02 -.154E+03 0.865E+02 0.561E+02 0.154E+03 -.916E+02 -.602E+01 -.602E+00 0.488E+01 -.278E-03 0.346E-03 -.154E-03
0.625E+01 0.406E+02 -.327E+02 -.604E+01 -.432E+02 0.350E+02 -.175E+00 0.238E+01 -.221E+01 0.309E-05 -.249E-04 0.112E-05
0.387E+02 0.236E+02 0.316E+02 -.409E+02 -.242E+02 -.340E+02 0.215E+01 0.690E+00 0.230E+01 0.463E-04 -.129E-04 0.861E-05
-.265E+02 0.117E+02 0.481E+02 0.273E+02 -.121E+02 -.509E+02 -.861E+00 0.188E+00 0.298E+01 -.684E-05 -.229E-04 -.156E-04
-.445E+02 0.190E+02 -.231E+02 0.468E+02 -.199E+02 0.250E+02 -.227E+01 0.829E+00 -.204E+01 -.129E-04 -.890E-05 -.640E-05
0.447E+02 -.177E+02 -.263E+02 -.474E+02 0.185E+02 0.270E+02 0.281E+01 -.607E+00 -.118E+01 0.276E-04 0.221E-05 0.426E-04
-.171E+02 -.248E+02 -.496E+02 0.194E+02 0.259E+02 0.519E+02 -.217E+01 -.129E+01 -.191E+01 -.189E-04 0.294E-04 0.178E-04
-.118E+02 -.366E+02 -.842E+01 0.147E+02 0.390E+02 0.953E+01 -.374E+01 -.221E+01 -.140E+01 -.116E-04 0.283E-05 -.379E-05
-.218E+01 -.192E+02 0.528E+02 0.171E+01 0.196E+02 -.559E+02 0.298E+00 -.492E+00 0.312E+01 -.817E-05 0.364E-04 -.344E-06
-.349E+02 -.395E+02 -.299E+01 0.362E+02 0.416E+02 0.410E+01 -.221E+01 -.193E+01 -.648E+00 -.850E-04 0.452E-04 -.344E-04
0.303E+02 -.288E+02 0.817E+01 -.334E+02 0.277E+02 -.913E+01 0.401E+01 0.212E+01 0.125E+01 0.420E-04 0.959E-05 0.108E-04
-----------------------------------------------------------------------------------------------
-.111E+01 -.104E+02 0.472E+00 -.639E-13 -.924E-13 -.302E-13 0.112E+01 0.104E+02 -.463E+00 -.497E-03 -.600E-04 -.546E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74766 2.33645 4.91777 -0.345729 -0.090411 0.033350
5.79644 4.84877 4.94047 -0.070692 -0.456415 -0.134198
2.83614 3.51814 6.47227 0.134402 -0.342156 -0.135269
3.28480 5.77444 5.02906 0.972032 -0.175890 -0.303975
3.27615 2.16645 5.64496 0.250817 0.054529 0.009438
6.07124 3.25245 4.63959 0.387272 0.246825 -0.015508
2.83240 5.14957 6.49708 0.023530 0.276742 0.298527
4.89276 6.14976 4.50207 -0.358458 -0.441704 -0.163985
3.35817 1.08121 6.64255 0.035555 -0.157682 0.089291
2.28490 1.85660 4.58789 -0.080572 0.047867 -0.069607
6.48149 3.14349 3.20100 -0.087205 -0.162343 0.186157
7.14580 2.84851 5.59316 -0.038271 -0.054773 -0.137251
1.46328 5.48024 7.02206 0.181653 0.216419 -0.486321
3.85080 5.73352 7.40198 0.102799 -0.188708 0.382263
3.89146 8.09902 5.25556 -0.889886 0.254688 -0.291242
4.73453 6.36171 3.03712 -0.178223 -0.164895 -0.007640
5.92442 7.18883 4.89529 -0.890295 0.129899 0.454914
3.22842 7.73601 5.03071 0.851272 1.008006 0.291060
-----------------------------------------------------------------------------------
total drift: 0.008401 -0.009983 0.008318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3139123564 eV
energy without entropy= -90.3280929743 energy(sigma->0) = -90.31863923
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.240 2.969 0.005 4.214
3 1.237 2.977 0.005 4.219
4 1.247 2.927 0.006 4.180
5 0.673 0.955 0.304 1.932
6 0.672 0.955 0.308 1.935
7 0.673 0.961 0.306 1.939
8 0.670 0.915 0.271 1.855
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.154 0.001 0.000 0.155
15 0.154 0.001 0.000 0.156
16 0.152 0.001 0.000 0.152
17 0.148 0.001 0.000 0.148
18 0.148 0.001 0.000 0.150
--------------------------------------------------
tot 9.16 15.64 1.21 26.01
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.980
User time (sec): 161.016
System time (sec): 0.964
Elapsed time (sec): 162.093
Maximum memory used (kb): 894476.
Average memory used (kb): N/A
Minor page faults: 167154
Major page faults: 0
Voluntary context switches: 2946