./iterations/neb0_image07_iter252_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 08:16:05
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 0.477 0.218 0.501- 6 1.64 5 1.64
2 0.587 0.455 0.429- 8 1.64 6 1.64
3 0.313 0.352 0.668- 5 1.64 7 1.65
4 0.350 0.560 0.501- 8 1.64 7 1.65
5 0.336 0.213 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.295 0.455- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.513 0.647- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.496 0.591 0.431- 16 1.49 17 1.50 2 1.64 4 1.64
9 0.342 0.102 0.683- 5 1.48
10 0.226 0.193 0.486- 5 1.49
11 0.661 0.234 0.328- 6 1.49
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.545 0.646- 7 1.48
14 0.365 0.581 0.757- 7 1.48
15 0.338 0.929 0.502- 18 0.75
16 0.470 0.635 0.291- 8 1.49
17 0.568 0.696 0.511- 8 1.50
18 0.310 0.878 0.549- 15 0.75
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)
0.476909450 0.217830620 0.500582950
0.587168890 0.454656450 0.428892380
0.313475530 0.351788050 0.668357870
0.350466420 0.560497370 0.500689660
0.335833490 0.212642100 0.584267310
0.614357150 0.294746790 0.454990490
0.291161320 0.513444830 0.647238090
0.496350140 0.590824240 0.431021370
0.342110750 0.102215420 0.683243720
0.225863070 0.192780150 0.485676320
0.660743780 0.233820510 0.327532930
0.717207620 0.283643230 0.562335160
0.146632070 0.544846580 0.645748900
0.364526220 0.580923290 0.757266390
0.338487010 0.928894430 0.502078330
0.470092670 0.635440690 0.291499320
0.568458010 0.695594520 0.510540700
0.310242250 0.877928570 0.549095830
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)
0.47690945 0.21783062 0.50058295
0.58716889 0.45465645 0.42889238
0.31347553 0.35178805 0.66835787
0.35046642 0.56049737 0.50068966
0.33583349 0.21264210 0.58426731
0.61435715 0.29474679 0.45499049
0.29116132 0.51344483 0.64723809
0.49635014 0.59082424 0.43102137
0.34211075 0.10221542 0.68324372
0.22586307 0.19278015 0.48567632
0.66074378 0.23382051 0.32753293
0.71720762 0.28364323 0.56233516
0.14663207 0.54484658 0.64574890
0.36452622 0.58092329 0.75726639
0.33848701 0.92889443 0.50207833
0.47009267 0.63544069 0.29149932
0.56845801 0.69559452 0.51054070
0.31024225 0.87792857 0.54909583
position of ions in cartesian coordinates (Angst):
4.76909450 2.17830620 5.00582950
5.87168890 4.54656450 4.28892380
3.13475530 3.51788050 6.68357870
3.50466420 5.60497370 5.00689660
3.35833490 2.12642100 5.84267310
6.14357150 2.94746790 4.54990490
2.91161320 5.13444830 6.47238090
4.96350140 5.90824240 4.31021370
3.42110750 1.02215420 6.83243720
2.25863070 1.92780150 4.85676320
6.60743780 2.33820510 3.27532930
7.17207620 2.83643230 5.62335160
1.46632070 5.44846580 6.45748900
3.64526220 5.80923290 7.57266390
3.38487010 9.28894430 5.02078330
4.70092670 6.35440690 2.91499320
5.68458010 6.95594520 5.10540700
3.10242250 8.77928570 5.49095830
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4061 (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) : 0.3718538E+03 (-0.1432554E+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 = 1096.98415468
-Hartree energ DENC = -2887.70144723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16150779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00307409
eigenvalues EBANDS = -270.31835335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.85375397 eV
energy without entropy = 371.85067988 energy(sigma->0) = 371.85272928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3680136E+03 (-0.3562590E+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 = 1096.98415468
-Hartree energ DENC = -2887.70144723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16150779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00894634
eigenvalues EBANDS = -638.33778505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84019452 eV
energy without entropy = 3.83124818 energy(sigma->0) = 3.83721241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1005071E+03 (-0.1001805E+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 = 1096.98415468
-Hartree energ DENC = -2887.70144723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16150779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01435060
eigenvalues EBANDS = -738.85029568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66691185 eV
energy without entropy = -96.68126245 energy(sigma->0) = -96.67169539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4519042E+01 (-0.4507540E+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 = 1096.98415468
-Hartree energ DENC = -2887.70144723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16150779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01598832
eigenvalues EBANDS = -743.37097579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18595424 eV
energy without entropy = -101.20194255 energy(sigma->0) = -101.19128367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8902800E-01 (-0.8897658E-01)
number of electron 50.0000134 magnetization
augmentation part 2.7013154 magnetization
Broyden mixing:
rms(total) = 0.22737E+01 rms(broyden)= 0.22728E+01
rms(prec ) = 0.27760E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -2887.70144723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16150779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01575805
eigenvalues EBANDS = -743.45977353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27498224 eV
energy without entropy = -101.29074029 energy(sigma->0) = -101.28023492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8661015E+01 (-0.3092039E+01)
number of electron 50.0000112 magnetization
augmentation part 2.1325138 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -2989.67413684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98699047
PAW double counting = 3161.95235214 -3100.34625692
entropy T*S EENTRO = 0.01697550
eigenvalues EBANDS = -638.16919745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61396722 eV
energy without entropy = -92.63094273 energy(sigma->0) = -92.61962573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8572076E+00 (-0.1716710E+00)
number of electron 50.0000109 magnetization
augmentation part 2.0465021 magnetization
Broyden mixing:
rms(total) = 0.48043E+00 rms(broyden)= 0.48036E+00
rms(prec ) = 0.58398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.1129 1.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3016.23272224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16179054
PAW double counting = 4883.81917824 -4822.34065350
entropy T*S EENTRO = 0.01530143
eigenvalues EBANDS = -612.79895995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75675959 eV
energy without entropy = -91.77206103 energy(sigma->0) = -91.76186007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751456E+00 (-0.5358900E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0655675 magnetization
Broyden mixing:
rms(total) = 0.16264E+00 rms(broyden)= 0.16263E+00
rms(prec ) = 0.22176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1966 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3031.88547408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45894971
PAW double counting = 5659.97768639 -5598.51167269
entropy T*S EENTRO = 0.01384930
eigenvalues EBANDS = -598.05425847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38161397 eV
energy without entropy = -91.39546327 energy(sigma->0) = -91.38623040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8249978E-01 (-0.1306545E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0674453 magnetization
Broyden mixing:
rms(total) = 0.42111E-01 rms(broyden)= 0.42091E-01
rms(prec ) = 0.85232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.4480 1.0957 1.0957 1.6982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3047.66623436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45968283
PAW double counting = 5963.27451265 -5901.86264294
entropy T*S EENTRO = 0.01365744
eigenvalues EBANDS = -583.13739569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29911419 eV
energy without entropy = -91.31277163 energy(sigma->0) = -91.30366667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9060278E-02 (-0.4328716E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0571011 magnetization
Broyden mixing:
rms(total) = 0.29694E-01 rms(broyden)= 0.29683E-01
rms(prec ) = 0.52808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.4981 2.4981 0.9578 1.1660 1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3057.59652783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84551898
PAW double counting = 5975.29610727 -5913.89798155
entropy T*S EENTRO = 0.01407970
eigenvalues EBANDS = -573.57055637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29005392 eV
energy without entropy = -91.30413361 energy(sigma->0) = -91.29474715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4587378E-02 (-0.1340717E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0646294 magnetization
Broyden mixing:
rms(total) = 0.15118E-01 rms(broyden)= 0.15109E-01
rms(prec ) = 0.30260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.7914 1.9274 1.9274 0.9581 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3058.92254374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75222147
PAW double counting = 5892.41430971 -5830.96822828
entropy T*S EENTRO = 0.01418619
eigenvalues EBANDS = -572.20389252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29464130 eV
energy without entropy = -91.30882749 energy(sigma->0) = -91.29937003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2976383E-02 (-0.2876280E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0638415 magnetization
Broyden mixing:
rms(total) = 0.93157E-02 rms(broyden)= 0.93150E-02
rms(prec ) = 0.18185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
3.6929 2.5198 2.1039 1.1513 1.1513 0.9642 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3061.98473583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86229799
PAW double counting = 5917.17661977 -5855.73159165
entropy T*S EENTRO = 0.01410622
eigenvalues EBANDS = -569.25362005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29761768 eV
energy without entropy = -91.31172390 energy(sigma->0) = -91.30231975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3598944E-02 (-0.1444169E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0623028 magnetization
Broyden mixing:
rms(total) = 0.50180E-02 rms(broyden)= 0.50159E-02
rms(prec ) = 0.93933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7700
3.7698 2.3025 2.3025 0.9438 1.2141 1.2141 1.2064 1.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3063.61181366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87214206
PAW double counting = 5912.00319067 -5850.55563157
entropy T*S EENTRO = 0.01415957
eigenvalues EBANDS = -567.64256957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30121662 eV
energy without entropy = -91.31537620 energy(sigma->0) = -91.30593648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.3916107E-02 (-0.1208803E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0635461 magnetization
Broyden mixing:
rms(total) = 0.54281E-02 rms(broyden)= 0.54255E-02
rms(prec ) = 0.77970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8791
5.2708 2.5167 2.4371 1.5110 1.1121 1.1121 0.8964 1.0278 1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.00618868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86613642
PAW double counting = 5915.84569954 -5854.39879185
entropy T*S EENTRO = 0.01438378
eigenvalues EBANDS = -567.24567781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30513273 eV
energy without entropy = -91.31951651 energy(sigma->0) = -91.30992732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9223367E-03 (-0.3883279E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0621682 magnetization
Broyden mixing:
rms(total) = 0.38181E-02 rms(broyden)= 0.38167E-02
rms(prec ) = 0.54126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
5.8031 2.7320 2.1545 1.9742 1.1368 1.1368 0.9407 0.9407 0.8479 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.34682492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87754442
PAW double counting = 5920.86907527 -5859.42574223
entropy T*S EENTRO = 0.01433323
eigenvalues EBANDS = -566.91374672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30605507 eV
energy without entropy = -91.32038829 energy(sigma->0) = -91.31083281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7395304E-03 (-0.1935107E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0621702 magnetization
Broyden mixing:
rms(total) = 0.14376E-02 rms(broyden)= 0.14357E-02
rms(prec ) = 0.25708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9840
6.7603 3.1563 2.5399 1.9450 1.1763 1.1763 1.2523 0.9549 0.9549 0.9537
0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.28777711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87005707
PAW double counting = 5917.58820082 -5856.14345431
entropy T*S EENTRO = 0.01427657
eigenvalues EBANDS = -566.96740351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30679460 eV
energy without entropy = -91.32107116 energy(sigma->0) = -91.31155345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9861416E-03 (-0.1590745E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0624739 magnetization
Broyden mixing:
rms(total) = 0.17301E-02 rms(broyden)= 0.17292E-02
rms(prec ) = 0.22847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.1458 3.4111 2.5951 2.0679 1.6480 1.1498 1.1498 0.9713 0.9713 0.9493
0.9493 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.25856603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86745483
PAW double counting = 5916.40506670 -5854.95924713
entropy T*S EENTRO = 0.01423493
eigenvalues EBANDS = -566.99602992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30778074 eV
energy without entropy = -91.32201567 energy(sigma->0) = -91.31252572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2492708E-03 (-0.2983343E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0623329 magnetization
Broyden mixing:
rms(total) = 0.79611E-03 rms(broyden)= 0.79592E-03
rms(prec ) = 0.10249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9749
7.1552 3.6924 2.5064 2.5064 1.7457 1.0245 1.0245 1.1315 1.1315 1.0387
1.0387 0.9274 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.23822421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86647192
PAW double counting = 5915.93960663 -5854.49387791
entropy T*S EENTRO = 0.01427099
eigenvalues EBANDS = -567.01558330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30803001 eV
energy without entropy = -91.32230100 energy(sigma->0) = -91.31278701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1123471E-03 (-0.2866158E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0623394 magnetization
Broyden mixing:
rms(total) = 0.48673E-03 rms(broyden)= 0.48575E-03
rms(prec ) = 0.63890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.4603 4.2501 2.5313 2.5313 1.8447 1.0340 1.0340 1.1498 1.1498 1.1744
0.9569 0.9569 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.21017758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86486928
PAW double counting = 5915.22466269 -5853.77862630
entropy T*S EENTRO = 0.01428583
eigenvalues EBANDS = -567.04246214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30814236 eV
energy without entropy = -91.32242819 energy(sigma->0) = -91.31290430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3696355E-04 (-0.2725256E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0623079 magnetization
Broyden mixing:
rms(total) = 0.25019E-03 rms(broyden)= 0.25014E-03
rms(prec ) = 0.34464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.7019 4.5606 2.6636 2.5585 1.9495 1.0437 1.0437 1.3385 1.1509 1.1509
0.9809 0.9809 0.9774 0.9774 0.7953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.21789448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86558982
PAW double counting = 5915.71215501 -5854.26631206
entropy T*S EENTRO = 0.01427682
eigenvalues EBANDS = -567.03530031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30817932 eV
energy without entropy = -91.32245614 energy(sigma->0) = -91.31293826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2349439E-04 (-0.3323161E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0622820 magnetization
Broyden mixing:
rms(total) = 0.95442E-04 rms(broyden)= 0.95094E-04
rms(prec ) = 0.14238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0420
7.9607 4.9109 2.9489 2.5616 1.9878 1.9878 1.0536 1.0536 1.1603 1.1603
1.1023 1.1023 0.9809 0.9809 0.9191 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.22290281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86601542
PAW double counting = 5915.90392776 -5854.45820120
entropy T*S EENTRO = 0.01427137
eigenvalues EBANDS = -567.03061925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30820281 eV
energy without entropy = -91.32247419 energy(sigma->0) = -91.31295994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1047358E-04 (-0.1145246E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0622862 magnetization
Broyden mixing:
rms(total) = 0.47591E-04 rms(broyden)= 0.47551E-04
rms(prec ) = 0.68382E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
8.0166 5.0222 3.1102 2.6393 2.3024 1.8800 1.0537 1.0537 1.2178 1.2178
1.0532 1.0532 1.1002 1.1002 0.9505 0.9505 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.22197114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86598205
PAW double counting = 5915.99181323 -5854.54618765
entropy T*S EENTRO = 0.01427315
eigenvalues EBANDS = -567.03142881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30821329 eV
energy without entropy = -91.32248644 energy(sigma->0) = -91.31297101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1423228E-05 (-0.2566457E-07)
number of electron 50.0000110 magnetization
augmentation part 2.0622862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.98415468
-Hartree energ DENC = -3064.22248129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86599384
PAW double counting = 5916.00676022 -5854.56114856
entropy T*S EENTRO = 0.01427313
eigenvalues EBANDS = -567.03091794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30821471 eV
energy without entropy = -91.32248784 energy(sigma->0) = -91.31297242
--------------------------------------------------------------------------------------------------------
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 -79.7158 2 -79.7117 3 -79.7069 4 -79.7280 5 -93.1086
6 -93.1583 7 -93.1586 8 -93.1411 9 -39.6244 10 -39.6470
11 -39.6539 12 -39.6376 13 -39.7731 14 -39.7699 15 -40.5670
16 -39.6767 17 -39.6080 18 -40.5544
E-fermi : -5.6995 XC(G=0): -2.5824 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8082 2.00000
3 -23.7932 2.00000
4 -23.2453 2.00000
5 -14.2886 2.00000
6 -13.0911 2.00000
7 -13.0317 2.00000
8 -11.0718 2.00000
9 -10.3318 2.00000
10 -9.6252 2.00000
11 -9.3551 2.00000
12 -9.2980 2.00000
13 -9.2027 2.00000
14 -9.0089 2.00000
15 -8.7301 2.00000
16 -8.6401 2.00000
17 -8.1399 2.00000
18 -7.5752 2.00000
19 -7.5525 2.00000
20 -7.2376 2.00000
21 -7.0426 2.00000
22 -6.8452 2.00000
23 -6.2372 2.00096
24 -6.1470 2.00690
25 -5.8607 1.98317
26 0.1697 0.00000
27 0.3635 0.00000
28 0.5384 0.00000
29 0.6118 0.00000
30 0.7620 0.00000
31 1.1965 0.00000
32 1.3711 0.00000
33 1.5075 0.00000
34 1.5708 0.00000
35 1.8138 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3429 2.00000
2 -23.8086 2.00000
3 -23.7937 2.00000
4 -23.2458 2.00000
5 -14.2888 2.00000
6 -13.0914 2.00000
7 -13.0322 2.00000
8 -11.0722 2.00000
9 -10.3303 2.00000
10 -9.6266 2.00000
11 -9.3554 2.00000
12 -9.2986 2.00000
13 -9.2049 2.00000
14 -9.0091 2.00000
15 -8.7292 2.00000
16 -8.6413 2.00000
17 -8.1402 2.00000
18 -7.5764 2.00000
19 -7.5538 2.00000
20 -7.2380 2.00000
21 -7.0436 2.00000
22 -6.8461 2.00000
23 -6.2362 2.00098
24 -6.1467 2.00693
25 -5.8660 1.99600
26 0.3063 0.00000
27 0.3358 0.00000
28 0.5187 0.00000
29 0.7324 0.00000
30 0.7927 0.00000
31 0.9273 0.00000
32 1.3353 0.00000
33 1.4671 0.00000
34 1.5357 0.00000
35 1.7755 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3429 2.00000
2 -23.8087 2.00000
3 -23.7935 2.00000
4 -23.2458 2.00000
5 -14.2882 2.00000
6 -13.0924 2.00000
7 -13.0334 2.00000
8 -11.0711 2.00000
9 -10.2621 2.00000
10 -9.7185 2.00000
11 -9.4880 2.00000
12 -9.2863 2.00000
13 -9.1886 2.00000
14 -8.8520 2.00000
15 -8.7302 2.00000
16 -8.6423 2.00000
17 -8.1549 2.00000
18 -7.5750 2.00000
19 -7.5533 2.00000
20 -7.2334 2.00000
21 -7.0493 2.00000
22 -6.8619 2.00000
23 -6.2350 2.00101
24 -6.1474 2.00684
25 -5.8620 1.98639
26 0.2460 0.00000
27 0.3271 0.00000
28 0.5082 0.00000
29 0.6204 0.00000
30 0.9635 0.00000
31 0.9826 0.00000
32 1.3795 0.00000
33 1.5879 0.00000
34 1.6771 0.00000
35 1.8174 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3428 2.00000
2 -23.8087 2.00000
3 -23.7937 2.00000
4 -23.2458 2.00000
5 -14.2888 2.00000
6 -13.0914 2.00000
7 -13.0320 2.00000
8 -11.0723 2.00000
9 -10.3317 2.00000
10 -9.6259 2.00000
11 -9.3557 2.00000
12 -9.2986 2.00000
13 -9.2031 2.00000
14 -9.0099 2.00000
15 -8.7309 2.00000
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17 -8.1408 2.00000
18 -7.5756 2.00000
19 -7.5534 2.00000
20 -7.2380 2.00000
21 -7.0420 2.00000
22 -6.8461 2.00000
23 -6.2395 2.00090
24 -6.1469 2.00690
25 -5.8625 1.98774
26 0.2381 0.00000
27 0.4930 0.00000
28 0.5122 0.00000
29 0.7123 0.00000
30 0.7309 0.00000
31 0.7868 0.00000
32 1.3505 0.00000
33 1.4807 0.00000
34 1.6877 0.00000
35 1.7879 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3427 2.00000
2 -23.8087 2.00000
3 -23.7936 2.00000
4 -23.2459 2.00000
5 -14.2882 2.00000
6 -13.0924 2.00000
7 -13.0335 2.00000
8 -11.0712 2.00000
9 -10.2601 2.00000
10 -9.7186 2.00000
11 -9.4885 2.00000
12 -9.2872 2.00000
13 -9.1899 2.00000
14 -8.8511 2.00000
15 -8.7289 2.00000
16 -8.6429 2.00000
17 -8.1546 2.00000
18 -7.5752 2.00000
19 -7.5535 2.00000
20 -7.2332 2.00000
21 -7.0498 2.00000
22 -6.8619 2.00000
23 -6.2336 2.00104
24 -6.1465 2.00696
25 -5.8665 1.99691
26 0.3516 0.00000
27 0.3642 0.00000
28 0.5201 0.00000
29 0.6135 0.00000
30 0.9443 0.00000
31 1.0360 0.00000
32 1.3798 0.00000
33 1.4167 0.00000
34 1.5468 0.00000
35 1.6757 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3429 2.00000
2 -23.8087 2.00000
3 -23.7936 2.00000
4 -23.2458 2.00000
5 -14.2882 2.00000
6 -13.0924 2.00000
7 -13.0334 2.00000
8 -11.0711 2.00000
9 -10.2618 2.00000
10 -9.7185 2.00000
11 -9.4882 2.00000
12 -9.2863 2.00000
13 -9.1888 2.00000
14 -8.8518 2.00000
15 -8.7304 2.00000
16 -8.6417 2.00000
17 -8.1553 2.00000
18 -7.5749 2.00000
19 -7.5531 2.00000
20 -7.2330 2.00000
21 -7.0483 2.00000
22 -6.8620 2.00000
23 -6.2366 2.00097
24 -6.1466 2.00694
25 -5.8631 1.98899
26 0.2474 0.00000
27 0.3538 0.00000
28 0.5734 0.00000
29 0.6999 0.00000
30 0.9393 0.00000
31 1.0706 0.00000
32 1.2828 0.00000
33 1.4819 0.00000
34 1.4882 0.00000
35 1.7517 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3429 2.00000
2 -23.8087 2.00000
3 -23.7936 2.00000
4 -23.2457 2.00000
5 -14.2888 2.00000
6 -13.0914 2.00000
7 -13.0322 2.00000
8 -11.0722 2.00000
9 -10.3300 2.00000
10 -9.6267 2.00000
11 -9.3554 2.00000
12 -9.2987 2.00000
13 -9.2047 2.00000
14 -9.0096 2.00000
15 -8.7292 2.00000
16 -8.6407 2.00000
17 -8.1407 2.00000
18 -7.5764 2.00000
19 -7.5535 2.00000
20 -7.2377 2.00000
21 -7.0426 2.00000
22 -6.8460 2.00000
23 -6.2380 2.00094
24 -6.1460 2.00703
25 -5.8673 1.99876
26 0.2848 0.00000
27 0.4133 0.00000
28 0.5331 0.00000
29 0.7596 0.00000
30 0.9025 0.00000
31 0.9562 0.00000
32 1.1399 0.00000
33 1.4482 0.00000
34 1.6287 0.00000
35 1.7024 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3425 2.00000
2 -23.8083 2.00000
3 -23.7932 2.00000
4 -23.2455 2.00000
5 -14.2881 2.00000
6 -13.0921 2.00000
7 -13.0333 2.00000
8 -11.0707 2.00000
9 -10.2597 2.00000
10 -9.7183 2.00000
11 -9.4884 2.00000
12 -9.2868 2.00000
13 -9.1899 2.00000
14 -8.8508 2.00000
15 -8.7285 2.00000
16 -8.6420 2.00000
17 -8.1547 2.00000
18 -7.5750 2.00000
19 -7.5526 2.00000
20 -7.2319 2.00000
21 -7.0484 2.00000
22 -6.8611 2.00000
23 -6.2345 2.00102
24 -6.1453 2.00712
25 -5.8672 1.99858
26 0.2978 0.00000
27 0.4030 0.00000
28 0.5415 0.00000
29 0.6484 0.00000
30 1.0761 0.00000
31 1.2037 0.00000
32 1.3456 0.00000
33 1.4518 0.00000
34 1.5336 0.00000
35 1.6961 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
13.686 -16.769 -0.034 -0.019 0.001 0.043 0.023 -0.002
-16.769 20.577 0.043 0.024 -0.002 -0.055 -0.030 0.002
-0.034 0.043 -10.249 0.013 -0.039 12.660 -0.017 0.051
-0.019 0.024 0.013 -10.253 0.062 -0.017 12.665 -0.083
0.001 -0.002 -0.039 0.062 -10.357 0.051 -0.083 12.805
0.043 -0.055 12.660 -0.017 0.051 -15.558 0.023 -0.069
0.023 -0.030 -0.017 12.665 -0.083 0.023 -15.565 0.112
-0.002 0.002 0.051 -0.083 12.805 -0.069 0.112 -15.752
total augmentation occupancy for first ion, spin component: 1
3.021 0.580 0.121 0.063 -0.006 0.049 0.025 -0.002
0.580 0.140 0.111 0.059 -0.004 0.022 0.012 -0.001
0.121 0.111 2.258 -0.028 0.076 0.274 -0.018 0.052
0.063 0.059 -0.028 2.292 -0.121 -0.018 0.284 -0.084
-0.006 -0.004 0.076 -0.121 2.485 0.052 -0.085 0.424
0.049 0.022 0.274 -0.018 0.052 0.037 -0.005 0.015
0.025 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.002 -0.001 0.052 -0.084 0.424 0.015 -0.024 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 298.18221 1214.75142 -415.95155 -97.22109 -150.05207 -675.92931
Hartree 958.68459 1671.50485 434.03143 -68.51529 -95.15569 -440.05710
E(xc) -204.55798 -204.03930 -204.91089 -0.01189 -0.18501 -0.59321
Local -1832.65606 -3445.42110 -609.00449 165.09834 237.49946 1092.95677
n-local 14.97676 14.18691 15.35318 -0.22281 0.48428 0.95747
augment 7.49820 7.00480 7.99471 0.05921 0.18229 0.68722
Kinetic 747.79095 732.08818 761.89391 0.61631 7.45380 21.41380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5482605 -2.3911874 -3.0606454 -0.1972178 0.2270609 -0.5643531
in kB -4.0827651 -3.8311062 -4.9036967 -0.3159779 0.3637918 -0.9041937
external PRESSURE = -4.2725227 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.180E+03 0.535E+02 0.425E+02 -.194E+03 -.611E+02 -.437E+00 0.139E+02 0.757E+01 0.253E-04 -.139E-03 -.733E-04
-.176E+03 -.589E+02 0.972E+02 0.188E+03 0.631E+02 -.103E+03 -.126E+02 -.423E+01 0.549E+01 0.334E-04 0.879E-05 -.958E-04
0.943E+02 0.469E+02 -.197E+03 -.939E+02 -.511E+02 0.217E+03 -.402E+00 0.440E+01 -.206E+02 -.135E-03 -.541E-06 0.950E-04
0.129E+03 -.133E+03 0.797E+02 -.146E+03 0.136E+03 -.945E+02 0.170E+02 -.314E+01 0.149E+02 0.508E-04 0.114E-03 0.182E-04
0.106E+03 0.145E+03 -.241E+02 -.108E+03 -.147E+03 0.245E+02 0.233E+01 0.239E+01 -.296E+00 -.196E-04 0.570E-04 0.863E-04
-.166E+03 0.846E+02 0.404E+02 0.169E+03 -.861E+02 -.408E+02 -.313E+01 0.164E+01 0.312E+00 -.126E-04 0.862E-05 -.242E-04
0.103E+03 -.104E+03 -.126E+03 -.104E+03 0.106E+03 0.128E+03 0.123E+01 -.210E+01 -.200E+01 0.803E-05 -.108E-03 0.134E-03
-.596E+02 -.157E+03 0.844E+02 0.601E+02 0.160E+03 -.852E+02 -.399E+00 -.273E+01 0.813E+00 0.494E-04 0.308E-04 -.510E-04
0.692E+01 0.387E+02 -.350E+02 -.678E+01 -.410E+02 0.372E+02 -.137E+00 0.240E+01 -.214E+01 -.464E-05 -.178E-04 0.413E-05
0.433E+02 0.199E+02 0.275E+02 -.456E+02 -.204E+02 -.296E+02 0.232E+01 0.429E+00 0.209E+01 0.862E-05 -.306E-05 0.104E-04
-.275E+02 0.245E+02 0.418E+02 0.285E+02 -.259E+02 -.446E+02 -.994E+00 0.130E+01 0.274E+01 -.351E-05 -.345E-05 -.121E-04
-.443E+02 0.117E+02 -.277E+02 0.465E+02 -.120E+02 0.300E+02 -.218E+01 0.223E+00 -.227E+01 -.235E-05 0.507E-05 -.131E-05
0.502E+02 -.177E+02 -.114E+02 -.535E+02 0.184E+02 0.114E+02 0.317E+01 -.687E+00 0.523E-01 0.150E-04 -.771E-05 0.220E-04
-.103E+02 -.284E+02 -.467E+02 0.119E+02 0.299E+02 0.491E+02 -.158E+01 -.143E+01 -.238E+01 -.365E-05 0.105E-04 0.211E-04
-.716E-01 -.667E+01 0.169E+02 0.202E+01 0.101E+02 -.202E+02 -.192E+01 -.343E+01 0.319E+01 0.772E-05 -.229E-04 0.275E-04
0.218E+01 -.251E+02 0.489E+02 -.273E+01 0.260E+02 -.519E+02 0.571E+00 -.958E+00 0.299E+01 0.995E-05 0.124E-04 -.123E-04
-.296E+02 -.402E+02 -.147E+02 0.310E+02 0.422E+02 0.162E+02 -.149E+01 -.218E+01 -.164E+01 -.257E-04 0.746E-05 -.144E-04
0.166E+02 0.104E+02 -.139E+02 -.186E+02 -.139E+02 0.171E+02 0.192E+01 0.346E+01 -.319E+01 0.356E-04 0.279E-04 -.111E-04
-----------------------------------------------------------------------------------------------
-.328E+01 -.931E+01 -.565E+01 -.817E-13 -.266E-13 -.462E-13 0.325E+01 0.930E+01 0.565E+01 0.371E-04 -.204E-04 0.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76909 2.17831 5.00583 0.071256 -0.050919 -0.030386
5.87169 4.54656 4.28892 0.085945 -0.063541 -0.020759
3.13476 3.51788 6.68358 -0.091479 0.135624 0.039849
3.50466 5.60497 5.00690 -0.076750 0.047118 0.135700
3.35833 2.12642 5.84267 0.025451 -0.108006 0.043828
6.14357 2.94747 4.54990 0.017406 0.108455 -0.047560
2.91161 5.13445 6.47238 0.031292 -0.104714 -0.115746
4.96350 5.90824 4.31021 0.112159 0.174263 -0.016571
3.42111 1.02215 6.83244 0.008738 0.064836 0.016478
2.25863 1.92780 4.85676 -0.000727 0.006280 0.023099
6.60744 2.33821 3.27533 -0.009538 -0.011998 0.025079
7.17208 2.83643 5.62335 -0.042494 -0.035990 -0.011692
1.46632 5.44847 6.45749 -0.113816 0.020888 0.056485
3.64526 5.80923 7.57266 0.005601 0.087805 0.043135
3.38487 9.28894 5.02078 0.026650 -0.032379 -0.089413
4.70093 6.35441 2.91499 0.026028 -0.025077 0.042681
5.68458 6.95595 5.10541 -0.047894 -0.145034 -0.100878
3.10242 8.77929 5.49096 -0.027827 -0.067610 0.006670
-----------------------------------------------------------------------------------
total drift: -0.024222 -0.011435 -0.000410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3082147106 eV
energy without entropy= -91.3224878371 energy(sigma->0) = -91.31297242
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.233 2.982 0.004 4.220
3 1.238 2.972 0.005 4.215
4 1.240 2.966 0.006 4.211
5 0.674 0.958 0.309 1.940
6 0.670 0.952 0.308 1.931
7 0.675 0.961 0.303 1.939
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.361
User time (sec): 160.493
System time (sec): 0.868
Elapsed time (sec): 161.562
Maximum memory used (kb): 891384.
Average memory used (kb): N/A
Minor page faults: 163829
Major page faults: 0
Voluntary context switches: 3864