./iterations/neb0_image01_iter62_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:22:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.240 0.472- 5 1.64 6 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.98 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.722- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.120 0.491 0.746- 7 1.49
14 0.341 0.545 0.847- 7 1.49
15 0.387 0.670 0.346- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.348 0.702 0.620- 4 0.98
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)
0.467854900 0.240408910 0.472440490
0.551606250 0.475137600 0.368126750
0.332812430 0.379760700 0.658514470
0.269079120 0.643608430 0.619296470
0.328431960 0.248794280 0.559123020
0.598437990 0.331266950 0.430779030
0.264675840 0.515337520 0.722380070
0.529770300 0.637955240 0.374372730
0.319391590 0.125448760 0.641933370
0.213104920 0.260146840 0.465312370
0.671103160 0.256846690 0.324900960
0.682619560 0.355988930 0.551454790
0.120030340 0.490598180 0.745989510
0.341016220 0.545297390 0.846788190
0.387418510 0.670043710 0.345581790
0.618745360 0.702770530 0.273979180
0.566107680 0.690805370 0.510190300
0.347880020 0.702301910 0.619894490
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)
0.46785490 0.24040891 0.47244049
0.55160625 0.47513760 0.36812675
0.33281243 0.37976070 0.65851447
0.26907912 0.64360843 0.61929647
0.32843196 0.24879428 0.55912302
0.59843799 0.33126695 0.43077903
0.26467584 0.51533752 0.72238007
0.52977030 0.63795524 0.37437273
0.31939159 0.12544876 0.64193337
0.21310492 0.26014684 0.46531237
0.67110316 0.25684669 0.32490096
0.68261956 0.35598893 0.55145479
0.12003034 0.49059818 0.74598951
0.34101622 0.54529739 0.84678819
0.38741851 0.67004371 0.34558179
0.61874536 0.70277053 0.27397918
0.56610768 0.69080537 0.51019030
0.34788002 0.70230191 0.61989449
position of ions in cartesian coordinates (Angst):
4.67854900 2.40408910 4.72440490
5.51606250 4.75137600 3.68126750
3.32812430 3.79760700 6.58514470
2.69079120 6.43608430 6.19296470
3.28431960 2.48794280 5.59123020
5.98437990 3.31266950 4.30779030
2.64675840 5.15337520 7.22380070
5.29770300 6.37955240 3.74372730
3.19391590 1.25448760 6.41933370
2.13104920 2.60146840 4.65312370
6.71103160 2.56846690 3.24900960
6.82619560 3.55988930 5.51454790
1.20030340 4.90598180 7.45989510
3.41016220 5.45297390 8.46788190
3.87418510 6.70043710 3.45581790
6.18745360 7.02770530 2.73979180
5.66107680 6.90805370 5.10190300
3.47880020 7.02301910 6.19894490
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664031E+03 (-0.1429514E+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 = 876.00046663
-Hartree energ DENC = -2671.00508756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85717038
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00576442
eigenvalues EBANDS = -271.16849155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.40311147 eV
energy without entropy = 366.40887589 energy(sigma->0) = 366.40503294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629833E+03 (-0.3495410E+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 = 876.00046663
-Hartree energ DENC = -2671.00508756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85717038
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226472
eigenvalues EBANDS = -634.15983303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41979913 eV
energy without entropy = 3.41753441 energy(sigma->0) = 3.41904422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9917138E+02 (-0.9883072E+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 = 876.00046663
-Hartree energ DENC = -2671.00508756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85717038
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033112
eigenvalues EBANDS = -733.34927661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75157805 eV
energy without entropy = -95.77190917 energy(sigma->0) = -95.75835509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4419511E+01 (-0.4410304E+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 = 876.00046663
-Hartree energ DENC = -2671.00508756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85717038
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02615564
eigenvalues EBANDS = -737.77461243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17108936 eV
energy without entropy = -100.19724500 energy(sigma->0) = -100.17980790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8785621E-01 (-0.8780409E-01)
number of electron 50.0000122 magnetization
augmentation part 2.6685929 magnetization
Broyden mixing:
rms(total) = 0.22201E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2671.00508756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85717038
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02572973
eigenvalues EBANDS = -737.86204274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25894556 eV
energy without entropy = -100.28467530 energy(sigma->0) = -100.26752214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8588010E+01 (-0.3112001E+01)
number of electron 50.0000104 magnetization
augmentation part 2.1049340 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2773.79794457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60231945
PAW double counting = 3104.40230970 -3042.81156826
entropy T*S EENTRO = 0.01809214
eigenvalues EBANDS = -631.71976190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67093562 eV
energy without entropy = -91.68902775 energy(sigma->0) = -91.67696633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8121542E+00 (-0.1812508E+00)
number of electron 50.0000102 magnetization
augmentation part 2.0197189 magnetization
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48385E+00
rms(prec ) = 0.59018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1349 1.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2799.72959534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67237688
PAW double counting = 4722.65735924 -4661.17348028
entropy T*S EENTRO = 0.01710289
eigenvalues EBANDS = -606.93816267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85878145 eV
energy without entropy = -90.87588434 energy(sigma->0) = -90.86448241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3813315E+00 (-0.5609243E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0424925 magnetization
Broyden mixing:
rms(total) = 0.16734E+00 rms(broyden)= 0.16733E+00
rms(prec ) = 0.22775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2072 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2814.81848821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91732117
PAW double counting = 5442.42909692 -5380.94746351
entropy T*S EENTRO = 0.01671032
eigenvalues EBANDS = -592.71024448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47744996 eV
energy without entropy = -90.49416028 energy(sigma->0) = -90.48302007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8456487E-01 (-0.1368443E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0458901 magnetization
Broyden mixing:
rms(total) = 0.43048E-01 rms(broyden)= 0.43024E-01
rms(prec ) = 0.85302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.3614 1.1097 1.1097 1.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2830.81560891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94483108
PAW double counting = 5751.02827430 -5689.60131250
entropy T*S EENTRO = 0.01654381
eigenvalues EBANDS = -577.60123069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39288509 eV
energy without entropy = -90.40942889 energy(sigma->0) = -90.39839969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5665879E-02 (-0.4487311E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0349817 magnetization
Broyden mixing:
rms(total) = 0.31477E-01 rms(broyden)= 0.31464E-01
rms(prec ) = 0.53982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
2.2708 2.2708 0.8975 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2839.38146178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30340803
PAW double counting = 5785.29797134 -5723.88499467
entropy T*S EENTRO = 0.01630908
eigenvalues EBANDS = -569.37406904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38721921 eV
energy without entropy = -90.40352829 energy(sigma->0) = -90.39265557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3708736E-02 (-0.6597652E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0366756 magnetization
Broyden mixing:
rms(total) = 0.15275E-01 rms(broyden)= 0.15274E-01
rms(prec ) = 0.33575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.6765 1.9716 1.0778 1.0778 1.2163 1.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2840.64542792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27073453
PAW double counting = 5736.64333710 -5675.19988848
entropy T*S EENTRO = 0.01617502
eigenvalues EBANDS = -568.11147603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39092794 eV
energy without entropy = -90.40710296 energy(sigma->0) = -90.39631962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3438063E-02 (-0.6889227E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0412083 magnetization
Broyden mixing:
rms(total) = 0.12320E-01 rms(broyden)= 0.12310E-01
rms(prec ) = 0.22825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.6618 2.5913 0.9536 1.1312 1.1312 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2842.95967921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33486503
PAW double counting = 5731.74399197 -5670.28641115
entropy T*S EENTRO = 0.01608353
eigenvalues EBANDS = -565.87883400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39436601 eV
energy without entropy = -90.41044953 energy(sigma->0) = -90.39972718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2918237E-02 (-0.1152001E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0408037 magnetization
Broyden mixing:
rms(total) = 0.79224E-02 rms(broyden)= 0.79218E-02
rms(prec ) = 0.14838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
3.4744 2.5042 2.0468 0.9247 1.0858 1.0858 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2843.87187535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31925504
PAW double counting = 5711.09642620 -5649.63488528
entropy T*S EENTRO = 0.01607345
eigenvalues EBANDS = -564.95789613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39728424 eV
energy without entropy = -90.41335769 energy(sigma->0) = -90.40264206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2881181E-02 (-0.1677039E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0389345 magnetization
Broyden mixing:
rms(total) = 0.60000E-02 rms(broyden)= 0.59959E-02
rms(prec ) = 0.94918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
4.3957 2.5914 2.2612 1.1444 1.1444 1.0800 0.9124 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.33442627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35635433
PAW double counting = 5723.74784667 -5662.28796752
entropy T*S EENTRO = 0.01603263
eigenvalues EBANDS = -563.53362309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40016543 eV
energy without entropy = -90.41619806 energy(sigma->0) = -90.40550964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2270837E-02 (-0.4865024E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0380450 magnetization
Broyden mixing:
rms(total) = 0.40789E-02 rms(broyden)= 0.40772E-02
rms(prec ) = 0.60626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
5.0787 2.6580 2.3233 1.0574 1.0574 1.3286 1.0836 1.0836 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.79739501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36580460
PAW double counting = 5726.91411864 -5665.45679335
entropy T*S EENTRO = 0.01599126
eigenvalues EBANDS = -563.07978023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40243626 eV
energy without entropy = -90.41842752 energy(sigma->0) = -90.40776668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1068588E-02 (-0.4955212E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0394109 magnetization
Broyden mixing:
rms(total) = 0.33776E-02 rms(broyden)= 0.33747E-02
rms(prec ) = 0.47745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
5.6839 2.9170 2.5959 1.6659 1.1156 1.1156 1.0417 1.0417 0.8806 0.9649
0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.80766259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35832680
PAW double counting = 5723.79660887 -5662.33609333
entropy T*S EENTRO = 0.01597771
eigenvalues EBANDS = -563.06628013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40350485 eV
energy without entropy = -90.41948256 energy(sigma->0) = -90.40883075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) :-0.9308353E-03 (-0.1713810E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0397343 magnetization
Broyden mixing:
rms(total) = 0.20370E-02 rms(broyden)= 0.20363E-02
rms(prec ) = 0.26831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
6.3170 2.9879 2.4938 1.9980 0.9747 0.9747 1.1148 1.1148 0.9982 0.9982
0.9677 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.86838993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35628914
PAW double counting = 5724.51201860 -5663.05115347
entropy T*S EENTRO = 0.01598366
eigenvalues EBANDS = -563.00480153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40443569 eV
energy without entropy = -90.42041935 energy(sigma->0) = -90.40976357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2099064E-03 (-0.5543281E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0397195 magnetization
Broyden mixing:
rms(total) = 0.13360E-02 rms(broyden)= 0.13354E-02
rms(prec ) = 0.17893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8915
6.6962 3.4927 2.4956 2.2827 1.4990 1.1192 1.1192 1.0738 1.0738 0.9111
0.9111 0.9575 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.81170893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35249916
PAW double counting = 5723.85406021 -5662.39261297
entropy T*S EENTRO = 0.01598303
eigenvalues EBANDS = -563.05848392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40464559 eV
energy without entropy = -90.42062862 energy(sigma->0) = -90.40997327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2415443E-03 (-0.4432895E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0393244 magnetization
Broyden mixing:
rms(total) = 0.45493E-03 rms(broyden)= 0.45401E-03
rms(prec ) = 0.66591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.3528 3.9572 2.6468 2.3264 1.6494 0.9642 0.9642 1.1101 1.1101 1.0560
1.0560 1.0070 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.83294845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35384305
PAW double counting = 5725.43969810 -5663.97879995
entropy T*S EENTRO = 0.01597912
eigenvalues EBANDS = -563.03827682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40488714 eV
energy without entropy = -90.42086626 energy(sigma->0) = -90.41021351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6094428E-04 (-0.4931823E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0392823 magnetization
Broyden mixing:
rms(total) = 0.38829E-03 rms(broyden)= 0.38823E-03
rms(prec ) = 0.51601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9574
7.5421 4.2872 2.6560 2.3924 2.0180 0.9713 0.9713 1.1410 1.1410 1.1915
1.1915 1.0219 1.0219 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.81969043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35347319
PAW double counting = 5725.60395898 -5664.14312015
entropy T*S EENTRO = 0.01597730
eigenvalues EBANDS = -563.05116479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40494808 eV
energy without entropy = -90.42092538 energy(sigma->0) = -90.41027385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4263704E-04 (-0.6658241E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0393005 magnetization
Broyden mixing:
rms(total) = 0.15630E-03 rms(broyden)= 0.15614E-03
rms(prec ) = 0.20131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
7.7562 4.7278 2.7439 2.7439 2.1039 1.8304 0.9714 0.9714 1.1310 1.1310
1.1069 1.1069 0.9668 0.9668 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.80915052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35318561
PAW double counting = 5725.19188029 -5663.73108012
entropy T*S EENTRO = 0.01597557
eigenvalues EBANDS = -563.06141937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40499072 eV
energy without entropy = -90.42096628 energy(sigma->0) = -90.41031591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1356579E-04 (-0.2714674E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0393506 magnetization
Broyden mixing:
rms(total) = 0.14081E-03 rms(broyden)= 0.14070E-03
rms(prec ) = 0.18183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9702
7.8320 4.8937 2.7918 2.7918 1.9814 1.9814 0.9741 0.9741 1.1538 1.1538
1.1541 1.1541 0.9907 0.9907 0.9172 0.9172 0.8415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.80303999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35280882
PAW double counting = 5724.73292872 -5663.27210167
entropy T*S EENTRO = 0.01597488
eigenvalues EBANDS = -563.06719286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40500428 eV
energy without entropy = -90.42097917 energy(sigma->0) = -90.41032924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1520164E-05 (-0.4522967E-07)
number of electron 50.0000103 magnetization
augmentation part 2.0393506 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.00046663
-Hartree energ DENC = -2845.80523767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35290929
PAW double counting = 5724.76578217 -5663.30498096
entropy T*S EENTRO = 0.01597475
eigenvalues EBANDS = -563.06507121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40500580 eV
energy without entropy = -90.42098055 energy(sigma->0) = -90.41033072
--------------------------------------------------------------------------------------------------------
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 -79.6574 2 -79.6957 3 -79.6601 4 -79.6634 5 -93.1285
6 -93.0926 7 -92.9787 8 -92.8090 9 -39.6690 10 -39.6466
11 -39.6384 12 -39.6199 13 -39.5980 14 -39.6225 15 -39.7260
16 -39.7176 17 -39.8318 18 -43.8391
E-fermi : -5.7790 XC(G=0): -2.6525 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2011 2.00000
2 -24.0049 2.00000
3 -23.6565 2.00000
4 -23.3269 2.00000
5 -14.0585 2.00000
6 -13.4367 2.00000
7 -12.5884 2.00000
8 -11.5649 2.00000
9 -10.5472 2.00000
10 -9.7816 2.00000
11 -9.4416 2.00000
12 -9.3197 2.00000
13 -8.9848 2.00000
14 -8.6095 2.00000
15 -8.4585 2.00000
16 -8.2114 2.00000
17 -7.8771 2.00000
18 -7.6879 2.00000
19 -7.0987 2.00000
20 -6.9368 2.00000
21 -6.7328 2.00000
22 -6.5228 2.00000
23 -6.3428 2.00050
24 -6.1886 2.01364
25 -5.9421 1.98792
26 -0.0061 0.00000
27 0.0236 0.00000
28 0.5560 0.00000
29 0.6331 0.00000
30 0.7227 0.00000
31 1.1439 0.00000
32 1.3738 0.00000
33 1.5092 0.00000
34 1.6262 0.00000
35 1.7151 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2016 2.00000
2 -24.0055 2.00000
3 -23.6569 2.00000
4 -23.3274 2.00000
5 -14.0588 2.00000
6 -13.4370 2.00000
7 -12.5889 2.00000
8 -11.5654 2.00000
9 -10.5468 2.00000
10 -9.7815 2.00000
11 -9.4437 2.00000
12 -9.3205 2.00000
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14 -8.6100 2.00000
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16 -8.2113 2.00000
17 -7.8782 2.00000
18 -7.6884 2.00000
19 -7.1011 2.00000
20 -6.9383 2.00000
21 -6.7336 2.00000
22 -6.5237 2.00000
23 -6.3448 2.00047
24 -6.1844 2.01463
25 -5.9461 1.99725
26 0.0261 0.00000
27 0.1264 0.00000
28 0.5572 0.00000
29 0.6705 0.00000
30 0.7709 0.00000
31 0.9427 0.00000
32 1.2776 0.00000
33 1.4488 0.00000
34 1.6614 0.00000
35 1.6960 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2016 2.00000
2 -24.0055 2.00000
3 -23.6569 2.00000
4 -23.3274 2.00000
5 -14.0583 2.00000
6 -13.4367 2.00000
7 -12.5905 2.00000
8 -11.5657 2.00000
9 -10.5445 2.00000
10 -9.7816 2.00000
11 -9.4417 2.00000
12 -9.3227 2.00000
13 -8.9844 2.00000
14 -8.6088 2.00000
15 -8.4629 2.00000
16 -8.2133 2.00000
17 -7.8802 2.00000
18 -7.6877 2.00000
19 -7.0978 2.00000
20 -6.9384 2.00000
21 -6.7305 2.00000
22 -6.5272 2.00000
23 -6.3405 2.00053
24 -6.1892 2.01352
25 -5.9364 1.97342
26 -0.0207 0.00000
27 0.0585 0.00000
28 0.5059 0.00000
29 0.6625 0.00000
30 0.9463 0.00000
31 0.9826 0.00000
32 1.1261 0.00000
33 1.5039 0.00000
34 1.5689 0.00000
35 1.7070 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2016 2.00000
2 -24.0054 2.00000
3 -23.6569 2.00000
4 -23.3273 2.00000
5 -14.0589 2.00000
6 -13.4368 2.00000
7 -12.5888 2.00000
8 -11.5657 2.00000
9 -10.5470 2.00000
10 -9.7823 2.00000
11 -9.4432 2.00000
12 -9.3200 2.00000
13 -8.9843 2.00000
14 -8.6091 2.00000
15 -8.4589 2.00000
16 -8.2122 2.00000
17 -7.8781 2.00000
18 -7.6887 2.00000
19 -7.1007 2.00000
20 -6.9353 2.00000
21 -6.7330 2.00000
22 -6.5240 2.00000
23 -6.3446 2.00047
24 -6.1895 2.01344
25 -5.9433 1.99069
26 0.0338 0.00000
27 0.1263 0.00000
28 0.4783 0.00000
29 0.6940 0.00000
30 0.7608 0.00000
31 1.0132 0.00000
32 1.2363 0.00000
33 1.4379 0.00000
34 1.5881 0.00000
35 1.7193 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2016 2.00000
2 -24.0055 2.00000
3 -23.6570 2.00000
4 -23.3273 2.00000
5 -14.0583 2.00000
6 -13.4367 2.00000
7 -12.5906 2.00000
8 -11.5654 2.00000
9 -10.5438 2.00000
10 -9.7811 2.00000
11 -9.4433 2.00000
12 -9.3230 2.00000
13 -8.9838 2.00000
14 -8.6086 2.00000
15 -8.4624 2.00000
16 -8.2125 2.00000
17 -7.8807 2.00000
18 -7.6876 2.00000
19 -7.0996 2.00000
20 -6.9392 2.00000
21 -6.7304 2.00000
22 -6.5274 2.00000
23 -6.3420 2.00051
24 -6.1840 2.01473
25 -5.9398 1.98210
26 0.0069 0.00000
27 0.1290 0.00000
28 0.5841 0.00000
29 0.7111 0.00000
30 0.8400 0.00000
31 1.0295 0.00000
32 1.1978 0.00000
33 1.3062 0.00000
34 1.5432 0.00000
35 1.5688 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2015 2.00000
2 -24.0054 2.00000
3 -23.6569 2.00000
4 -23.3275 2.00000
5 -14.0584 2.00000
6 -13.4364 2.00000
7 -12.5907 2.00000
8 -11.5658 2.00000
9 -10.5440 2.00000
10 -9.7820 2.00000
11 -9.4428 2.00000
12 -9.3226 2.00000
13 -8.9834 2.00000
14 -8.6078 2.00000
15 -8.4630 2.00000
16 -8.2135 2.00000
17 -7.8807 2.00000
18 -7.6880 2.00000
19 -7.0989 2.00000
20 -6.9362 2.00000
21 -6.7299 2.00000
22 -6.5277 2.00000
23 -6.3417 2.00051
24 -6.1891 2.01352
25 -5.9363 1.97304
26 0.0491 0.00000
27 0.1060 0.00000
28 0.4913 0.00000
29 0.7017 0.00000
30 0.8248 0.00000
31 1.0303 0.00000
32 1.1616 0.00000
33 1.3654 0.00000
34 1.5014 0.00000
35 1.7320 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2015 2.00000
2 -24.0055 2.00000
3 -23.6568 2.00000
4 -23.3274 2.00000
5 -14.0588 2.00000
6 -13.4368 2.00000
7 -12.5890 2.00000
8 -11.5655 2.00000
9 -10.5462 2.00000
10 -9.7818 2.00000
11 -9.4447 2.00000
12 -9.3204 2.00000
13 -8.9838 2.00000
14 -8.6090 2.00000
15 -8.4583 2.00000
16 -8.2116 2.00000
17 -7.8787 2.00000
18 -7.6886 2.00000
19 -7.1025 2.00000
20 -6.9361 2.00000
21 -6.7327 2.00000
22 -6.5244 2.00000
23 -6.3460 2.00046
24 -6.1843 2.01465
25 -5.9464 1.99777
26 0.0416 0.00000
27 0.2169 0.00000
28 0.6031 0.00000
29 0.6742 0.00000
30 0.8296 0.00000
31 0.9711 0.00000
32 1.2010 0.00000
33 1.2984 0.00000
34 1.4403 0.00000
35 1.5978 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2012 2.00000
2 -24.0051 2.00000
3 -23.6565 2.00000
4 -23.3270 2.00000
5 -14.0582 2.00000
6 -13.4363 2.00000
7 -12.5904 2.00000
8 -11.5653 2.00000
9 -10.5431 2.00000
10 -9.7812 2.00000
11 -9.4440 2.00000
12 -9.3226 2.00000
13 -8.9825 2.00000
14 -8.6072 2.00000
15 -8.4620 2.00000
16 -8.2125 2.00000
17 -7.8808 2.00000
18 -7.6873 2.00000
19 -7.1003 2.00000
20 -6.9364 2.00000
21 -6.7291 2.00000
22 -6.5278 2.00000
23 -6.3425 2.00050
24 -6.1834 2.01487
25 -5.9393 1.98086
26 0.0616 0.00000
27 0.1746 0.00000
28 0.5796 0.00000
29 0.6405 0.00000
30 0.9367 0.00000
31 1.1055 0.00000
32 1.1751 0.00000
33 1.3126 0.00000
34 1.5078 0.00000
35 1.5763 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
13.673 -16.753 -0.047 -0.022 0.005 0.059 0.027 -0.006
-16.753 20.557 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.245 0.010 -0.036 12.654 -0.014 0.048
-0.022 0.028 0.010 -10.244 0.059 -0.014 12.654 -0.079
0.005 -0.006 -0.036 0.059 -10.340 0.048 -0.079 12.781
0.059 -0.075 12.654 -0.014 0.048 -15.550 0.019 -0.065
0.027 -0.035 -0.014 12.654 -0.079 0.019 -15.549 0.107
-0.006 0.007 0.048 -0.079 12.781 -0.065 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.163 0.074 -0.015 0.066 0.030 -0.006
0.571 0.140 0.152 0.070 -0.015 0.030 0.014 -0.003
0.163 0.152 2.271 -0.021 0.071 0.282 -0.014 0.050
0.074 0.070 -0.021 2.285 -0.119 -0.014 0.284 -0.082
-0.015 -0.015 0.071 -0.119 2.457 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.412 0.014 -0.023 0.077
------------------------ 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 1.35971 999.65823 -125.01953 -60.59762 -28.75352 -578.17544
Hartree 737.66498 1413.68466 694.46749 -60.91246 -14.27890 -423.70814
E(xc) -204.13584 -203.41264 -204.41807 0.07869 0.00293 -0.27884
Local -1317.11846 -2964.39681 -1166.43214 129.64815 41.65798 991.54469
n-local 17.38931 16.65644 15.87302 0.51576 -0.64754 -0.17794
augment 7.06272 6.34215 8.29602 -0.64292 0.14324 0.35670
Kinetic 746.82028 720.77045 766.82866 -8.30661 1.48045 10.13286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4242387 -3.1644697 -2.8714889 -0.2170167 -0.3953512 -0.3061017
in kB -5.4862375 -5.0700417 -4.6006344 -0.3476993 -0.6334227 -0.4904293
external PRESSURE = -5.0523045 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.627E+02 0.337E+02 -.205E+03 -.716E+02 -.188E+01 0.191E+02 0.888E+01 0.132E-03 -.360E-03 0.183E-03
-.594E+02 -.436E+02 0.134E+03 0.546E+02 0.394E+02 -.148E+03 0.480E+01 0.421E+01 0.141E+02 0.317E-03 0.202E-03 0.392E-03
0.130E+02 0.480E+02 -.126E+03 0.960E+00 -.487E+02 0.133E+03 -.140E+02 0.656E+00 -.748E+01 -.105E-03 -.248E-03 0.281E-03
0.110E+03 -.155E+03 0.269E+02 -.141E+03 0.157E+03 -.474E+02 0.317E+02 -.189E+01 0.205E+02 -.881E-04 0.546E-03 0.215E-03
0.118E+03 0.131E+03 -.197E+01 -.120E+03 -.134E+03 0.168E+01 0.273E+01 0.219E+01 0.344E+00 -.250E-03 -.380E-03 0.109E-03
-.163E+03 0.639E+02 0.181E+02 0.166E+03 -.647E+02 -.176E+02 -.351E+01 0.856E+00 -.485E+00 0.399E-03 -.472E-03 0.258E-03
0.786E+02 -.251E+02 -.148E+03 -.802E+02 0.266E+02 0.151E+03 0.154E+01 -.167E+01 -.275E+01 -.140E-03 0.387E-03 0.140E-03
-.203E+02 -.144E+03 0.442E+02 0.198E+02 0.148E+03 -.445E+02 0.622E+00 -.336E+01 0.244E+00 -.717E-04 0.746E-03 0.735E-04
0.120E+02 0.425E+02 -.253E+02 -.122E+02 -.451E+02 0.270E+02 0.191E+00 0.263E+01 -.177E+01 -.385E-04 -.707E-04 0.287E-04
0.443E+02 0.123E+02 0.283E+02 -.467E+02 -.121E+02 -.303E+02 0.243E+01 -.238E+00 0.199E+01 -.416E-04 -.508E-04 0.346E-04
-.337E+02 0.268E+02 0.332E+02 0.353E+02 -.284E+02 -.355E+02 -.157E+01 0.161E+01 0.230E+01 0.453E-04 -.750E-04 -.500E-05
-.419E+02 0.132E+01 -.317E+02 0.437E+02 -.819E+00 0.343E+02 -.177E+01 -.516E+00 -.254E+01 0.529E-04 -.314E-04 0.458E-04
0.479E+02 0.328E+01 -.209E+02 -.510E+02 -.381E+01 0.214E+02 0.311E+01 0.507E+00 -.504E+00 -.377E-04 0.107E-05 0.336E-04
-.129E+02 -.121E+02 -.467E+02 0.145E+02 0.128E+02 0.493E+02 -.161E+01 -.616E+00 -.263E+01 0.779E-05 0.359E-04 0.496E-04
0.300E+02 -.233E+02 0.232E+02 -.330E+02 0.240E+02 -.239E+02 0.304E+01 -.665E+00 0.598E+00 0.713E-05 0.942E-04 0.101E-04
-.245E+02 -.266E+02 0.290E+02 0.264E+02 0.280E+02 -.311E+02 -.187E+01 -.136E+01 0.211E+01 -.102E-04 0.847E-04 -.102E-04
-.217E+02 -.291E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.793E+00 -.106E+01 -.268E+01 -.245E-04 0.812E-04 0.208E-04
-.607E+02 -.723E+02 -.567E+01 0.665E+02 0.768E+02 0.554E+01 -.625E+01 -.490E+01 0.118E+00 -.112E-03 -.111E-04 0.284E-04
-----------------------------------------------------------------------------------------------
-.170E+02 -.155E+02 -.303E+02 0.000E+00 -.114E-12 -.471E-13 0.169E+02 0.155E+02 0.303E+02 0.411E-04 0.479E-03 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67855 2.40409 4.72440 -0.010296 0.023653 0.015445
5.51606 4.75138 3.68127 -0.013746 0.024459 -0.014796
3.32812 3.79761 6.58514 -0.007003 -0.055087 -0.035325
2.69079 6.43608 6.19296 0.457961 0.511782 -0.085678
3.28432 2.48794 5.59123 -0.014095 0.069542 0.049053
5.98438 3.31267 4.30779 0.001964 0.014999 -0.007363
2.64676 5.15338 7.22380 -0.052947 -0.168331 0.143038
5.29770 6.37955 3.74373 0.079398 0.010032 -0.012190
3.19392 1.25449 6.41933 0.001612 0.015666 -0.009699
2.13105 2.60147 4.65312 0.024505 -0.007392 0.006268
6.71103 2.56847 3.24901 0.015408 -0.021636 0.020378
6.82620 3.55989 5.51455 -0.003780 -0.017587 -0.018443
1.20030 4.90598 7.45990 0.014700 -0.019259 0.021635
3.41016 5.45297 8.46788 -0.025009 0.001133 0.003690
3.87419 6.70044 3.45582 -0.003575 0.014191 -0.027069
6.18745 7.02771 2.73979 0.004490 0.013338 -0.017436
5.66108 6.90805 5.10190 -0.045126 -0.024899 -0.014105
3.47880 7.02302 6.19894 -0.424462 -0.384604 -0.017403
-----------------------------------------------------------------------------------
total drift: -0.009992 0.001133 0.014912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4050058044 eV
energy without entropy= -90.4209805506 energy(sigma->0) = -90.41033072
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.245 2.941 0.010 4.197
5 0.671 0.955 0.305 1.930
6 0.671 0.957 0.308 1.937
7 0.674 0.964 0.303 1.941
8 0.687 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.986
User time (sec): 162.014
System time (sec): 0.972
Elapsed time (sec): 163.128
Maximum memory used (kb): 893828.
Average memory used (kb): N/A
Minor page faults: 178377
Major page faults: 0
Voluntary context switches: 4619