iterations/neb0_image04_iter205_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 06:03:30
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 0.465 0.256 0.488- 6 1.64 5 1.64
2 0.548 0.502 0.419- 6 1.63 8 1.64
3 0.291 0.349 0.676- 5 1.64 7 1.64
4 0.272 0.586 0.561- 18 0.97 7 1.66
5 0.326 0.229 0.570- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.593 0.348 0.445- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.250 0.506 0.704- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.569 0.664 0.400- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.342 0.104 0.649- 5 1.49
10 0.217 0.217 0.469- 5 1.49
11 0.648 0.291 0.319- 6 1.49
12 0.696 0.345 0.553- 6 1.49
13 0.107 0.516 0.749- 7 1.50
14 0.343 0.557 0.809- 7 1.49
15 0.440 0.732 0.424- 8 1.48
16 0.612 0.691 0.260- 8 1.49
17 0.674 0.713 0.494- 8 1.49
18 0.220 0.665 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465324830 0.255649090 0.487938630
0.548123570 0.502491740 0.419147180
0.291082460 0.349282810 0.676247980
0.271953430 0.585770220 0.560871960
0.325536860 0.229339300 0.569940650
0.593322320 0.348269550 0.444572810
0.249691080 0.505883220 0.704438370
0.568812650 0.664186140 0.399564580
0.341706280 0.104284510 0.649148480
0.216502560 0.217139060 0.469267600
0.647767860 0.290843370 0.318527090
0.695821080 0.344642100 0.553126350
0.106567780 0.515840270 0.748914400
0.342885800 0.557060270 0.808986230
0.439531210 0.732177950 0.424340400
0.611640340 0.691449030 0.259892820
0.673857130 0.713190100 0.493884610
0.219958780 0.665019110 0.542248010
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)
0.46532483 0.25564909 0.48793863
0.54812357 0.50249174 0.41914718
0.29108246 0.34928281 0.67624798
0.27195343 0.58577022 0.56087196
0.32553686 0.22933930 0.56994065
0.59332232 0.34826955 0.44457281
0.24969108 0.50588322 0.70443837
0.56881265 0.66418614 0.39956458
0.34170628 0.10428451 0.64914848
0.21650256 0.21713906 0.46926760
0.64776786 0.29084337 0.31852709
0.69582108 0.34464210 0.55312635
0.10656778 0.51584027 0.74891440
0.34288580 0.55706027 0.80898623
0.43953121 0.73217795 0.42434040
0.61164034 0.69144903 0.25989282
0.67385713 0.71319010 0.49388461
0.21995878 0.66501911 0.54224801
position of ions in cartesian coordinates (Angst):
4.65324830 2.55649090 4.87938630
5.48123570 5.02491740 4.19147180
2.91082460 3.49282810 6.76247980
2.71953430 5.85770220 5.60871960
3.25536860 2.29339300 5.69940650
5.93322320 3.48269550 4.44572810
2.49691080 5.05883220 7.04438370
5.68812650 6.64186140 3.99564580
3.41706280 1.04284510 6.49148480
2.16502560 2.17139060 4.69267600
6.47767860 2.90843370 3.18527090
6.95821080 3.44642100 5.53126350
1.06567780 5.15840270 7.48914400
3.42885800 5.57060270 8.08986230
4.39531210 7.32177950 4.24340400
6.11640340 6.91449030 2.59892820
6.73857130 7.13190100 4.93884610
2.19958780 6.65019110 5.42248010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4063 (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) : 0.3653584E+03 (-0.1432543E+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 = 916.75600690
-Hartree energ DENC = -2710.44214145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85841243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00463638
eigenvalues EBANDS = -273.53408252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.35837696 eV
energy without entropy = 365.36301335 energy(sigma->0) = 365.35992242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3635724E+03 (-0.3508738E+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 = 916.75600690
-Hartree energ DENC = -2710.44214145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85841243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00647516
eigenvalues EBANDS = -637.11754993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78602110 eV
energy without entropy = 1.77954594 energy(sigma->0) = 1.78386271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9775823E+02 (-0.9744721E+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 = 916.75600690
-Hartree energ DENC = -2710.44214145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85841243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02478353
eigenvalues EBANDS = -734.89409248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97221308 eV
energy without entropy = -95.99699661 energy(sigma->0) = -95.98047426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4317938E+01 (-0.4308860E+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 = 916.75600690
-Hartree energ DENC = -2710.44214145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85841243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02794724
eigenvalues EBANDS = -739.21519409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29015098 eV
energy without entropy = -100.31809822 energy(sigma->0) = -100.29946673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8276163E-01 (-0.8273416E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6842557 magnetization
Broyden mixing:
rms(total) = 0.22317E+01 rms(broyden)= 0.22306E+01
rms(prec ) = 0.27459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2710.44214145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85841243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02784350
eigenvalues EBANDS = -739.29785198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37291261 eV
energy without entropy = -100.40075611 energy(sigma->0) = -100.38219378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8707838E+01 (-0.3119500E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1189307 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.13033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2814.74497610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61343217
PAW double counting = 3112.61766204 -3051.05084461
entropy T*S EENTRO = 0.02548226
eigenvalues EBANDS = -631.51698893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66507507 eV
energy without entropy = -91.69055733 energy(sigma->0) = -91.67356916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8583912E+00 (-0.1786437E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0361123 magnetization
Broyden mixing:
rms(total) = 0.48317E+00 rms(broyden)= 0.48309E+00
rms(prec ) = 0.59436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1252 1.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2841.60928313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71746857
PAW double counting = 4731.81398920 -4670.36592709
entropy T*S EENTRO = 0.02668741
eigenvalues EBANDS = -605.78077697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80668391 eV
energy without entropy = -90.83337132 energy(sigma->0) = -90.81557972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4131307E+00 (-0.5538907E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0557129 magnetization
Broyden mixing:
rms(total) = 0.17088E+00 rms(broyden)= 0.17085E+00
rms(prec ) = 0.23757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.1587 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2857.88852326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00960438
PAW double counting = 5463.68784278 -5402.25470392
entropy T*S EENTRO = 0.02459758
eigenvalues EBANDS = -590.36352883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39355318 eV
energy without entropy = -90.41815076 energy(sigma->0) = -90.40175237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9250181E-01 (-0.1427320E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0625160 magnetization
Broyden mixing:
rms(total) = 0.51077E-01 rms(broyden)= 0.51033E-01
rms(prec ) = 0.10138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
2.2670 1.1404 1.1404 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2873.11032075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96590274
PAW double counting = 5773.16511272 -5711.78273692
entropy T*S EENTRO = 0.02652832
eigenvalues EBANDS = -575.95669557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30105136 eV
energy without entropy = -90.32757968 energy(sigma->0) = -90.30989414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1136858E-01 (-0.3521108E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0543063 magnetization
Broyden mixing:
rms(total) = 0.33800E-01 rms(broyden)= 0.33789E-01
rms(prec ) = 0.69131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.1848 1.7536 1.0553 1.0553 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2879.46732352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25177195
PAW double counting = 5809.31717837 -5747.95146463
entropy T*S EENTRO = 0.02556234
eigenvalues EBANDS = -569.85656539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28968278 eV
energy without entropy = -90.31524512 energy(sigma->0) = -90.29820356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1901988E-02 (-0.8449168E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0514203 magnetization
Broyden mixing:
rms(total) = 0.20341E-01 rms(broyden)= 0.20314E-01
rms(prec ) = 0.46748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
2.4042 2.4042 1.0579 1.0579 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2883.69567214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35444800
PAW double counting = 5779.02791965 -5717.63968358
entropy T*S EENTRO = 0.02462662
eigenvalues EBANDS = -565.75438142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29158477 eV
energy without entropy = -90.31621139 energy(sigma->0) = -90.29979364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2599610E-02 (-0.2701813E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0521845 magnetization
Broyden mixing:
rms(total) = 0.12382E-01 rms(broyden)= 0.12351E-01
rms(prec ) = 0.28505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
2.5601 2.5601 1.1759 1.1759 0.9778 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2886.80227676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42955848
PAW double counting = 5757.54734990 -5696.14117063
entropy T*S EENTRO = 0.02576038
eigenvalues EBANDS = -562.74456385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29418438 eV
energy without entropy = -90.31994476 energy(sigma->0) = -90.30277117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3463177E-02 (-0.2183836E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0539896 magnetization
Broyden mixing:
rms(total) = 0.95980E-02 rms(broyden)= 0.95942E-02
rms(prec ) = 0.19093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
3.2858 2.4544 2.0176 1.1492 1.1492 0.9488 0.7744 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2888.20427230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43921395
PAW double counting = 5742.96729876 -5681.54677099
entropy T*S EENTRO = 0.02521511
eigenvalues EBANDS = -561.36949018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29764756 eV
energy without entropy = -90.32286267 energy(sigma->0) = -90.30605260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4598188E-02 (-0.2142661E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0527841 magnetization
Broyden mixing:
rms(total) = 0.51241E-02 rms(broyden)= 0.51216E-02
rms(prec ) = 0.96201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
4.3654 2.5416 2.1276 1.1428 1.1428 0.9596 0.9209 0.7404 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.20469410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47915080
PAW double counting = 5743.86282922 -5682.44249164
entropy T*S EENTRO = 0.02524262
eigenvalues EBANDS = -559.41344074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30224574 eV
energy without entropy = -90.32748836 energy(sigma->0) = -90.31065995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1489229E-02 (-0.3030387E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0524378 magnetization
Broyden mixing:
rms(total) = 0.42296E-02 rms(broyden)= 0.42288E-02
rms(prec ) = 0.73674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
4.6408 2.5881 2.3329 1.1302 1.1302 1.1455 1.1455 0.9331 0.7703 0.7703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.42684399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47252254
PAW double counting = 5741.22086309 -5679.79974246
entropy T*S EENTRO = 0.02525985
eigenvalues EBANDS = -559.18695210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30373497 eV
energy without entropy = -90.32899482 energy(sigma->0) = -90.31215492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2466674E-02 (-0.7634174E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0531458 magnetization
Broyden mixing:
rms(total) = 0.35864E-02 rms(broyden)= 0.35828E-02
rms(prec ) = 0.53233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
5.3877 2.6793 2.2047 1.5318 1.0899 1.0899 0.9964 0.9964 0.9379 0.7657
0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.57195309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46697497
PAW double counting = 5742.21513591 -5680.79359839
entropy T*S EENTRO = 0.02532710
eigenvalues EBANDS = -559.03924625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30620165 eV
energy without entropy = -90.33152875 energy(sigma->0) = -90.31464401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7969095E-03 (-0.1274403E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0531151 magnetization
Broyden mixing:
rms(total) = 0.33311E-02 rms(broyden)= 0.33308E-02
rms(prec ) = 0.45792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7487
5.9877 2.9964 2.3440 2.0192 1.1591 1.1591 0.9812 0.9182 0.7611 0.7611
0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.55194181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46144223
PAW double counting = 5740.92525717 -5679.50439826
entropy T*S EENTRO = 0.02531871
eigenvalues EBANDS = -559.05383469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30699856 eV
energy without entropy = -90.33231726 energy(sigma->0) = -90.31543813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.6128263E-03 (-0.1622886E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0529428 magnetization
Broyden mixing:
rms(total) = 0.16502E-02 rms(broyden)= 0.16487E-02
rms(prec ) = 0.23465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
6.3183 3.1054 2.4330 1.6112 1.6112 1.0143 1.0143 1.1599 1.1599 0.9104
0.9104 0.7653 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.59575535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46094239
PAW double counting = 5743.21692706 -5681.79641397
entropy T*S EENTRO = 0.02533067
eigenvalues EBANDS = -559.00980029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30761138 eV
energy without entropy = -90.33294205 energy(sigma->0) = -90.31605494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3052472E-03 (-0.7857473E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0526906 magnetization
Broyden mixing:
rms(total) = 0.10030E-02 rms(broyden)= 0.10013E-02
rms(prec ) = 0.13495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7990
6.9076 3.5551 2.4857 2.2163 0.9807 0.9807 1.3234 1.1567 1.1567 0.9697
0.9614 0.9614 0.7656 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.59181212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46163598
PAW double counting = 5743.64202429 -5682.22140631
entropy T*S EENTRO = 0.02530029
eigenvalues EBANDS = -559.01481685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30791663 eV
energy without entropy = -90.33321692 energy(sigma->0) = -90.31635006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1387275E-03 (-0.1368869E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0527554 magnetization
Broyden mixing:
rms(total) = 0.79557E-03 rms(broyden)= 0.79537E-03
rms(prec ) = 0.10426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
7.3800 3.9633 2.5855 2.2956 1.0427 1.0427 1.3668 1.1665 1.1665 0.7659
0.7659 0.9666 0.9666 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.57629337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46051162
PAW double counting = 5742.93571245 -5681.51475901
entropy T*S EENTRO = 0.02529142
eigenvalues EBANDS = -559.02967657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30805536 eV
energy without entropy = -90.33334678 energy(sigma->0) = -90.31648583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.7206488E-04 (-0.1053569E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0527560 magnetization
Broyden mixing:
rms(total) = 0.30427E-03 rms(broyden)= 0.30402E-03
rms(prec ) = 0.43557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
7.6157 4.5740 2.6429 2.5529 2.0266 1.0264 1.0264 1.1807 1.1807 1.1269
1.1269 1.1721 0.7655 0.7655 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.57252218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46043926
PAW double counting = 5742.56381638 -5681.14283019
entropy T*S EENTRO = 0.02529065
eigenvalues EBANDS = -559.03347945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30812742 eV
energy without entropy = -90.33341808 energy(sigma->0) = -90.31655764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4780188E-04 (-0.9068595E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0527895 magnetization
Broyden mixing:
rms(total) = 0.18721E-03 rms(broyden)= 0.18679E-03
rms(prec ) = 0.24781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
7.7120 4.7783 2.8620 2.5426 2.0105 1.0402 1.0402 1.1596 1.1596 1.2687
1.1363 1.1363 0.7654 0.7654 0.9199 0.9199 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.56769431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46035431
PAW double counting = 5742.26146956 -5680.84043993
entropy T*S EENTRO = 0.02529599
eigenvalues EBANDS = -559.03831894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30817522 eV
energy without entropy = -90.33347122 energy(sigma->0) = -90.31660722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6017205E-05 (-0.1374368E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0527895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.75600690
-Hartree energ DENC = -2890.56967761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46042918
PAW double counting = 5742.21882667 -5680.79778556
entropy T*S EENTRO = 0.02529466
eigenvalues EBANDS = -559.03642668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30818124 eV
energy without entropy = -90.33347590 energy(sigma->0) = -90.31661280
--------------------------------------------------------------------------------------------------------
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 -79.6454 2 -79.6049 3 -79.5766 4 -79.5239 5 -93.0667
6 -93.0488 7 -92.9531 8 -92.6169 9 -39.6002 10 -39.5813
11 -39.5735 12 -39.5806 13 -39.4936 14 -39.4119 15 -39.5842
16 -39.5825 17 -39.6135 18 -43.9815
E-fermi : -5.6810 XC(G=0): -2.6621 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1607 2.00000
2 -23.9248 2.00000
3 -23.5855 2.00000
4 -23.2714 2.00000
5 -14.0894 2.00000
6 -13.3988 2.00000
7 -12.5053 2.00000
8 -11.4645 2.00000
9 -10.4173 2.00000
10 -9.8456 2.00000
11 -9.3239 2.00000
12 -9.2945 2.00000
13 -8.7857 2.00000
14 -8.6947 2.00000
15 -8.3773 2.00000
16 -8.0606 2.00000
17 -7.8248 2.00000
18 -7.2636 2.00000
19 -7.1755 2.00000
20 -7.0990 2.00000
21 -6.6880 2.00000
22 -6.3716 2.00001
23 -6.1741 2.00270
24 -5.8806 2.04981
25 -5.8287 1.94517
26 -0.0710 0.00000
27 0.2022 0.00000
28 0.4867 0.00000
29 0.6518 0.00000
30 0.9687 0.00000
31 1.1640 0.00000
32 1.4109 0.00000
33 1.5085 0.00000
34 1.6091 0.00000
35 1.8103 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1613 2.00000
2 -23.9252 2.00000
3 -23.5860 2.00000
4 -23.2720 2.00000
5 -14.0896 2.00000
6 -13.3991 2.00000
7 -12.5056 2.00000
8 -11.4655 2.00000
9 -10.4159 2.00000
10 -9.8465 2.00000
11 -9.3256 2.00000
12 -9.2961 2.00000
13 -8.7855 2.00000
14 -8.6934 2.00000
15 -8.3777 2.00000
16 -8.0619 2.00000
17 -7.8256 2.00000
18 -7.2633 2.00000
19 -7.1756 2.00000
20 -7.1011 2.00000
21 -6.6891 2.00000
22 -6.3739 2.00001
23 -6.1752 2.00263
24 -5.8771 2.04593
25 -5.8344 1.96207
26 0.1245 0.00000
27 0.2525 0.00000
28 0.4804 0.00000
29 0.5688 0.00000
30 0.9033 0.00000
31 1.0124 0.00000
32 1.3472 0.00000
33 1.4344 0.00000
34 1.6388 0.00000
35 1.7029 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1611 2.00000
2 -23.9252 2.00000
3 -23.5860 2.00000
4 -23.2721 2.00000
5 -14.0891 2.00000
6 -13.3991 2.00000
7 -12.5070 2.00000
8 -11.4654 2.00000
9 -10.4126 2.00000
10 -9.8483 2.00000
11 -9.3305 2.00000
12 -9.2945 2.00000
13 -8.7852 2.00000
14 -8.6889 2.00000
15 -8.3793 2.00000
16 -8.0624 2.00000
17 -7.8297 2.00000
18 -7.2593 2.00000
19 -7.1785 2.00000
20 -7.1006 2.00000
21 -6.6883 2.00000
22 -6.3682 2.00001
23 -6.1788 2.00243
24 -5.8816 2.05089
25 -5.8257 1.93559
26 0.0029 0.00000
27 0.2676 0.00000
28 0.4830 0.00000
29 0.6952 0.00000
30 0.8850 0.00000
31 1.0414 0.00000
32 1.1363 0.00000
33 1.5765 0.00000
34 1.7283 0.00000
35 1.7615 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1613 2.00000
2 -23.9252 2.00000
3 -23.5859 2.00000
4 -23.2720 2.00000
5 -14.0897 2.00000
6 -13.3990 2.00000
7 -12.5057 2.00000
8 -11.4653 2.00000
9 -10.4173 2.00000
10 -9.8462 2.00000
11 -9.3241 2.00000
12 -9.2954 2.00000
13 -8.7858 2.00000
14 -8.6950 2.00000
15 -8.3776 2.00000
16 -8.0622 2.00000
17 -7.8253 2.00000
18 -7.2639 2.00000
19 -7.1759 2.00000
20 -7.1003 2.00000
21 -6.6889 2.00000
22 -6.3720 2.00001
23 -6.1751 2.00264
24 -5.8807 2.04991
25 -5.8303 1.94992
26 -0.0172 0.00000
27 0.2284 0.00000
28 0.5526 0.00000
29 0.6989 0.00000
30 0.7188 0.00000
31 1.2478 0.00000
32 1.3485 0.00000
33 1.4459 0.00000
34 1.6011 0.00000
35 1.6676 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1611 2.00000
2 -23.9251 2.00000
3 -23.5860 2.00000
4 -23.2721 2.00000
5 -14.0892 2.00000
6 -13.3991 2.00000
7 -12.5069 2.00000
8 -11.4655 2.00000
9 -10.4107 2.00000
10 -9.8488 2.00000
11 -9.3314 2.00000
12 -9.2959 2.00000
13 -8.7845 2.00000
14 -8.6869 2.00000
15 -8.3793 2.00000
16 -8.0632 2.00000
17 -7.8300 2.00000
18 -7.2584 2.00000
19 -7.1780 2.00000
20 -7.1020 2.00000
21 -6.6886 2.00000
22 -6.3699 2.00001
23 -6.1791 2.00242
24 -5.8774 2.04633
25 -5.8302 1.94980
26 0.1884 0.00000
27 0.3238 0.00000
28 0.5250 0.00000
29 0.5758 0.00000
30 0.8300 0.00000
31 1.0309 0.00000
32 1.1987 0.00000
33 1.3822 0.00000
34 1.4322 0.00000
35 1.7150 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1611 2.00000
2 -23.9252 2.00000
3 -23.5859 2.00000
4 -23.2721 2.00000
5 -14.0892 2.00000
6 -13.3991 2.00000
7 -12.5070 2.00000
8 -11.4653 2.00000
9 -10.4122 2.00000
10 -9.8485 2.00000
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12 -9.2950 2.00000
13 -8.7848 2.00000
14 -8.6885 2.00000
15 -8.3791 2.00000
16 -8.0634 2.00000
17 -7.8296 2.00000
18 -7.2590 2.00000
19 -7.1779 2.00000
20 -7.1009 2.00000
21 -6.6881 2.00000
22 -6.3679 2.00001
23 -6.1792 2.00241
24 -5.8814 2.05067
25 -5.8265 1.93819
26 0.0228 0.00000
27 0.3198 0.00000
28 0.5151 0.00000
29 0.6985 0.00000
30 0.8589 0.00000
31 0.9844 0.00000
32 1.3003 0.00000
33 1.4423 0.00000
34 1.5320 0.00000
35 1.6326 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1613 2.00000
2 -23.9252 2.00000
3 -23.5857 2.00000
4 -23.2721 2.00000
5 -14.0896 2.00000
6 -13.3991 2.00000
7 -12.5057 2.00000
8 -11.4654 2.00000
9 -10.4155 2.00000
10 -9.8468 2.00000
11 -9.3253 2.00000
12 -9.2966 2.00000
13 -8.7851 2.00000
14 -8.6930 2.00000
15 -8.3776 2.00000
16 -8.0628 2.00000
17 -7.8254 2.00000
18 -7.2627 2.00000
19 -7.1755 2.00000
20 -7.1017 2.00000
21 -6.6891 2.00000
22 -6.3735 2.00001
23 -6.1753 2.00263
24 -5.8764 2.04515
25 -5.8351 1.96410
26 0.1182 0.00000
27 0.2852 0.00000
28 0.5548 0.00000
29 0.6790 0.00000
30 0.9379 0.00000
31 0.9629 0.00000
32 1.2302 0.00000
33 1.3610 0.00000
34 1.5157 0.00000
35 1.6419 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1607 2.00000
2 -23.9248 2.00000
3 -23.5855 2.00000
4 -23.2717 2.00000
5 -14.0890 2.00000
6 -13.3989 2.00000
7 -12.5068 2.00000
8 -11.4651 2.00000
9 -10.4103 2.00000
10 -9.8487 2.00000
11 -9.3310 2.00000
12 -9.2959 2.00000
13 -8.7838 2.00000
14 -8.6864 2.00000
15 -8.3787 2.00000
16 -8.0637 2.00000
17 -7.8295 2.00000
18 -7.2574 2.00000
19 -7.1769 2.00000
20 -7.1018 2.00000
21 -6.6879 2.00000
22 -6.3688 2.00001
23 -6.1789 2.00243
24 -5.8766 2.04540
25 -5.8305 1.95066
26 0.1716 0.00000
27 0.3648 0.00000
28 0.5834 0.00000
29 0.5982 0.00000
30 0.8865 0.00000
31 1.0728 0.00000
32 1.1669 0.00000
33 1.3370 0.00000
34 1.4956 0.00000
35 1.6273 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
13.675 -16.755 -0.032 -0.019 0.005 0.041 0.024 -0.006
-16.755 20.559 0.041 0.024 -0.006 -0.052 -0.030 0.008
-0.032 0.041 -10.244 0.020 -0.053 12.653 -0.027 0.071
-0.019 0.024 0.020 -10.239 0.058 -0.027 12.646 -0.078
0.005 -0.006 -0.053 0.058 -10.332 0.071 -0.078 12.771
0.041 -0.052 12.653 -0.027 0.071 -15.548 0.036 -0.095
0.024 -0.030 -0.027 12.646 -0.078 0.036 -15.537 0.105
-0.006 0.008 0.071 -0.078 12.771 -0.095 0.105 -15.706
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.113 0.064 -0.017 0.045 0.026 -0.007
0.578 0.139 0.105 0.061 -0.016 0.020 0.012 -0.003
0.113 0.105 2.283 -0.044 0.107 0.289 -0.028 0.072
0.064 0.061 -0.044 2.281 -0.116 -0.028 0.282 -0.080
-0.017 -0.016 0.107 -0.116 2.464 0.072 -0.080 0.409
0.045 0.020 0.289 -0.028 0.072 0.041 -0.008 0.021
0.026 0.012 -0.028 0.282 -0.080 -0.008 0.040 -0.022
-0.007 -0.003 0.072 -0.080 0.409 0.021 -0.022 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 201.54087 1033.64258 -318.42952 -40.03501 -149.92204 -596.30965
Hartree 949.21401 1431.34987 510.01070 -17.96516 -93.72113 -433.75602
E(xc) -204.36096 -203.41611 -204.51658 -0.10855 -0.17702 -0.34491
Local -1738.70682 -3008.24651 -785.55660 47.93708 235.55211 1019.08450
n-local 15.85198 15.66458 16.42505 -0.59167 -0.07409 0.57887
augment 7.88321 6.14250 8.06498 0.71993 0.40600 0.31744
Kinetic 757.90725 714.69775 763.45962 9.95624 7.67993 10.18631
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1374039 -2.6322692 -3.0092973 -0.0871376 -0.2562274 -0.2434556
in kB -5.0266774 -4.2173621 -4.8214279 -0.1396098 -0.4105217 -0.3900590
external PRESSURE = -4.6884891 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.165E+03 0.640E+02 0.487E+02 -.178E+03 -.718E+02 -.202E+01 0.133E+02 0.779E+01 -.609E-04 -.120E-02 -.211E-03
-.520E+02 -.586E+02 0.811E+02 0.384E+02 0.577E+02 -.824E+02 0.137E+02 0.836E+00 0.128E+01 0.104E-03 0.223E-03 -.208E-04
0.676E+02 0.825E+02 -.163E+03 -.660E+02 -.896E+02 0.178E+03 -.166E+01 0.708E+01 -.155E+02 -.398E-03 0.460E-03 0.402E-03
0.603E+02 -.121E+03 0.671E+02 -.339E+02 0.103E+03 -.872E+02 -.264E+02 0.179E+02 0.202E+02 -.618E-04 0.375E-04 0.926E-03
0.882E+02 0.152E+03 0.410E+01 -.905E+02 -.155E+03 -.455E+01 0.236E+01 0.283E+01 0.452E+00 0.470E-03 -.253E-03 -.310E-03
-.158E+03 0.679E+02 0.390E+02 0.162E+03 -.687E+02 -.395E+02 -.377E+01 0.694E+00 0.537E+00 -.308E-03 -.896E-03 0.143E-03
0.777E+02 -.712E+02 -.154E+03 -.786E+02 0.735E+02 0.156E+03 0.888E+00 -.235E+01 -.213E+01 -.173E-03 0.579E-04 0.441E-03
-.519E+02 -.145E+03 0.459E+02 0.521E+02 0.149E+03 -.467E+02 -.277E+00 -.351E+01 0.774E+00 -.481E-04 0.634E-03 -.129E-04
0.290E+01 0.446E+02 -.247E+02 -.255E+01 -.472E+02 0.264E+02 -.352E+00 0.265E+01 -.170E+01 0.117E-04 -.120E-03 0.652E-05
0.403E+02 0.202E+02 0.307E+02 -.427E+02 -.204E+02 -.328E+02 0.230E+01 0.248E+00 0.215E+01 -.243E-04 -.600E-04 -.438E-04
-.284E+02 0.226E+02 0.409E+02 0.295E+02 -.238E+02 -.436E+02 -.115E+01 0.122E+01 0.268E+01 0.445E-04 -.177E-03 -.747E-04
-.432E+02 0.869E+01 -.275E+02 0.453E+02 -.877E+01 0.298E+02 -.214E+01 0.793E-01 -.227E+01 0.943E-04 -.829E-04 0.675E-04
0.442E+02 -.850E+01 -.255E+02 -.469E+02 0.865E+01 0.264E+02 0.293E+01 -.193E+00 -.915E+00 0.388E-04 -.155E-04 0.172E-04
-.173E+02 -.217E+02 -.443E+02 0.192E+02 0.227E+02 0.465E+02 -.199E+01 -.107E+01 -.220E+01 -.521E-04 0.220E-04 -.120E-04
0.179E+02 -.354E+02 0.791E+01 -.207E+02 0.369E+02 -.734E+01 0.279E+01 -.140E+01 -.551E+00 -.212E-04 0.166E-03 0.238E-04
-.158E+02 -.191E+02 0.394E+02 0.167E+02 0.197E+02 -.424E+02 -.885E+00 -.576E+00 0.294E+01 0.104E-04 0.129E-03 -.569E-04
-.319E+02 -.252E+02 -.181E+02 0.341E+02 0.263E+02 0.200E+02 -.216E+01 -.101E+01 -.194E+01 -.189E-04 0.104E-03 0.891E-05
0.595E+02 -.877E+02 0.231E+02 -.641E+02 0.947E+02 -.249E+02 0.441E+01 -.692E+01 0.186E+01 -.112E-03 0.245E-03 0.430E-04
-----------------------------------------------------------------------------------------------
0.134E+02 -.298E+02 -.135E+02 0.568E-13 0.711E-13 -.995E-13 -.134E+02 0.298E+02 0.135E+02 -.504E-03 -.725E-03 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65325 2.55649 4.87939 -0.002924 0.051548 0.067154
5.48124 5.02492 4.19147 -0.003390 -0.047777 -0.026072
2.91082 3.49283 6.76248 -0.034409 0.032196 0.039797
2.71953 5.85770 5.60872 -0.037959 -0.116973 0.153175
3.25537 2.29339 5.69941 0.025725 0.039292 0.000463
5.93322 3.48270 4.44573 0.081594 -0.145345 0.008102
2.49691 5.05883 7.04438 -0.019316 -0.050921 -0.052467
5.68813 6.64186 3.99565 0.013581 0.002125 0.015131
3.41706 1.04285 6.49148 -0.005389 0.020360 -0.028483
2.16503 2.17139 4.69268 -0.024712 -0.006371 0.008208
6.47768 2.90843 3.18527 -0.009833 -0.000931 -0.014007
6.95821 3.44642 5.53126 -0.035598 -0.003057 0.010473
1.06568 5.15840 7.48914 0.172678 -0.045345 -0.043901
3.42886 5.57060 8.08986 -0.066408 -0.016864 -0.019682
4.39531 7.32178 4.24340 -0.001640 0.121499 0.012790
6.11640 6.91449 2.59893 0.083194 0.023367 -0.116857
6.73857 7.13190 4.93885 -0.024583 0.029253 0.004693
2.19959 6.65019 5.42248 -0.110612 0.113944 -0.018517
-----------------------------------------------------------------------------------
total drift: 0.016117 -0.002000 0.014542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3081812418 eV
energy without entropy= -90.3334759026 energy(sigma->0) = -90.31661280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.217
2 1.231 2.986 0.004 4.222
3 1.233 2.979 0.005 4.217
4 1.244 2.951 0.010 4.206
5 0.670 0.954 0.309 1.932
6 0.668 0.960 0.317 1.945
7 0.672 0.954 0.297 1.923
8 0.687 0.983 0.207 1.877
9 0.152 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 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.981
User time (sec): 161.049
System time (sec): 0.932
Elapsed time (sec): 162.096
Maximum memory used (kb): 893056.
Average memory used (kb): N/A
Minor page faults: 170556
Major page faults: 0
Voluntary context switches: 5769