iterations/neb0_image05_iter144_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:12:05
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 0.473 0.231 0.483- 5 1.64 6 1.64
2 0.536 0.488 0.459- 6 1.65 8 1.67
3 0.311 0.363 0.656- 7 1.63 5 1.65
4 0.276 0.585 0.520- 18 0.97 7 1.68
5 0.333 0.226 0.568- 10 1.49 9 1.50 1 1.64 3 1.65
6 0.596 0.335 0.454- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.269 0.519 0.674- 13 1.50 14 1.51 3 1.63 4 1.68
8 0.530 0.653 0.433- 16 1.49 17 1.51 15 1.56 2 1.67
9 0.332 0.110 0.663- 5 1.50
10 0.221 0.212 0.469- 5 1.49
11 0.651 0.298 0.321- 6 1.49
12 0.700 0.323 0.559- 6 1.49
13 0.127 0.531 0.722- 7 1.50
14 0.370 0.586 0.765- 7 1.51
15 0.436 0.766 0.483- 8 1.56
16 0.518 0.662 0.285- 8 1.49
17 0.654 0.703 0.502- 8 1.51
18 0.277 0.682 0.516- 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)
0.472643760 0.230800380 0.483073790
0.535500110 0.488013860 0.458927710
0.310679940 0.363255560 0.656308390
0.276278350 0.585295370 0.519772510
0.332667900 0.225566640 0.567500860
0.595641500 0.334631880 0.453841390
0.269239300 0.519440500 0.674328700
0.530413040 0.652525790 0.432788070
0.332317790 0.109641450 0.662735600
0.221311850 0.211610720 0.469052140
0.650746310 0.297976430 0.320807560
0.699509630 0.323154740 0.559374760
0.126988070 0.530950570 0.721906220
0.370472410 0.586185680 0.764537070
0.436184660 0.765961790 0.482559020
0.518293880 0.662070800 0.284765560
0.654444730 0.703093240 0.502436250
0.276752800 0.682342510 0.516342470
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)
0.47264376 0.23080038 0.48307379
0.53550011 0.48801386 0.45892771
0.31067994 0.36325556 0.65630839
0.27627835 0.58529537 0.51977251
0.33266790 0.22556664 0.56750086
0.59564150 0.33463188 0.45384139
0.26923930 0.51944050 0.67432870
0.53041304 0.65252579 0.43278807
0.33231779 0.10964145 0.66273560
0.22131185 0.21161072 0.46905214
0.65074631 0.29797643 0.32080756
0.69950963 0.32315474 0.55937476
0.12698807 0.53095057 0.72190622
0.37047241 0.58618568 0.76453707
0.43618466 0.76596179 0.48255902
0.51829388 0.66207080 0.28476556
0.65444473 0.70309324 0.50243625
0.27675280 0.68234251 0.51634247
position of ions in cartesian coordinates (Angst):
4.72643760 2.30800380 4.83073790
5.35500110 4.88013860 4.58927710
3.10679940 3.63255560 6.56308390
2.76278350 5.85295370 5.19772510
3.32667900 2.25566640 5.67500860
5.95641500 3.34631880 4.53841390
2.69239300 5.19440500 6.74328700
5.30413040 6.52525790 4.32788070
3.32317790 1.09641450 6.62735600
2.21311850 2.11610720 4.69052140
6.50746310 2.97976430 3.20807560
6.99509630 3.23154740 5.59374760
1.26988070 5.30950570 7.21906220
3.70472410 5.86185680 7.64537070
4.36184660 7.65961790 4.82559020
5.18293880 6.62070800 2.84765560
6.54444730 7.03093240 5.02436250
2.76752800 6.82342510 5.16342470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3658031E+03 (-0.1433437E+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 = 1065.65093642
-Hartree energ DENC = -2861.56299496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07212474
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01654122
eigenvalues EBANDS = -271.06524963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.80309333 eV
energy without entropy = 365.81963456 energy(sigma->0) = 365.80860707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3633892E+03 (-0.3501102E+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 = 1065.65093642
-Hartree energ DENC = -2861.56299496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07212474
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00937574
eigenvalues EBANDS = -634.48034584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.41391409 eV
energy without entropy = 2.40453835 energy(sigma->0) = 2.41078884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9705198E+02 (-0.9668875E+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 = 1065.65093642
-Hartree energ DENC = -2861.56299496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07212474
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851444
eigenvalues EBANDS = -731.54146801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.63806938 eV
energy without entropy = -94.65658383 energy(sigma->0) = -94.64424086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4705914E+01 (-0.4692955E+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 = 1065.65093642
-Hartree energ DENC = -2861.56299496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07212474
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01497898
eigenvalues EBANDS = -736.24384702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.34398386 eV
energy without entropy = -99.35896284 energy(sigma->0) = -99.34897685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9881102E-01 (-0.9877514E-01)
number of electron 49.9999970 magnetization
augmentation part 2.6735905 magnetization
Broyden mixing:
rms(total) = 0.21996E+01 rms(broyden)= 0.21984E+01
rms(prec ) = 0.27090E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -2861.56299496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07212474
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01471856
eigenvalues EBANDS = -736.34239762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.44279488 eV
energy without entropy = -99.45751344 energy(sigma->0) = -99.44770106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8500689E+01 (-0.3025316E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1143417 magnetization
Broyden mixing:
rms(total) = 0.11459E+01 rms(broyden)= 0.11455E+01
rms(prec ) = 0.12804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -2963.35728512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69313112
PAW double counting = 3068.10259433 -3006.47589031
entropy T*S EENTRO = 0.02768813
eigenvalues EBANDS = -631.21843122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94210545 eV
energy without entropy = -90.96979358 energy(sigma->0) = -90.95133482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7857998E+00 (-0.1844689E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0248829 magnetization
Broyden mixing:
rms(total) = 0.47751E+00 rms(broyden)= 0.47741E+00
rms(prec ) = 0.58607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
1.1456 1.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -2989.30573312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72154276
PAW double counting = 4632.08057897 -4570.55934418
entropy T*S EENTRO = 0.02882221
eigenvalues EBANDS = -606.40825991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15630566 eV
energy without entropy = -90.18512787 energy(sigma->0) = -90.16591307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3718932E+00 (-0.5156240E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0471337 magnetization
Broyden mixing:
rms(total) = 0.18129E+00 rms(broyden)= 0.18124E+00
rms(prec ) = 0.24849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
2.1149 1.0642 1.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3003.81740255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87696893
PAW double counting = 5275.32665912 -5213.79916732
entropy T*S EENTRO = 0.02736163
eigenvalues EBANDS = -592.68491988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78441245 eV
energy without entropy = -89.81177408 energy(sigma->0) = -89.79353299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9309928E-01 (-0.1419673E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0531272 magnetization
Broyden mixing:
rms(total) = 0.56834E-01 rms(broyden)= 0.56735E-01
rms(prec ) = 0.10650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
2.2717 1.1190 1.1190 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3018.48244319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80018382
PAW double counting = 5579.52536366 -5518.04451759
entropy T*S EENTRO = 0.02722491
eigenvalues EBANDS = -578.80321240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69131317 eV
energy without entropy = -89.71853808 energy(sigma->0) = -89.70038814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1384257E-01 (-0.3914446E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0460919 magnetization
Broyden mixing:
rms(total) = 0.34952E-01 rms(broyden)= 0.34942E-01
rms(prec ) = 0.70107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.2419 1.5691 1.0116 1.0116 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3024.99016803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10515283
PAW double counting = 5625.16568192 -5563.70371933
entropy T*S EENTRO = 0.02641086
eigenvalues EBANDS = -572.56691646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67747060 eV
energy without entropy = -89.70388146 energy(sigma->0) = -89.68627422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4426927E-03 (-0.1260664E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0423788 magnetization
Broyden mixing:
rms(total) = 0.23596E-01 rms(broyden)= 0.23560E-01
rms(prec ) = 0.49725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.3479 2.3479 1.0409 1.0409 0.8086 0.8086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3029.26591653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21673232
PAW double counting = 5597.35799441 -5535.88092134
entropy T*S EENTRO = 0.02639525
eigenvalues EBANDS = -568.41828502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67791329 eV
energy without entropy = -89.70430854 energy(sigma->0) = -89.68671171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2037017E-02 (-0.3849196E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0437840 magnetization
Broyden mixing:
rms(total) = 0.12230E-01 rms(broyden)= 0.12185E-01
rms(prec ) = 0.29631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
2.5741 2.5741 1.1486 1.1486 0.9746 0.7569 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3032.51544545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28440488
PAW double counting = 5565.94333320 -5504.44525738
entropy T*S EENTRO = 0.02664221
eigenvalues EBANDS = -565.25971539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67995031 eV
energy without entropy = -89.70659252 energy(sigma->0) = -89.68883105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2936597E-02 (-0.1897183E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0450919 magnetization
Broyden mixing:
rms(total) = 0.10137E-01 rms(broyden)= 0.10128E-01
rms(prec ) = 0.20409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
2.9080 2.4976 1.8814 1.1332 1.1332 0.9673 0.7504 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3034.21753217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30556614
PAW double counting = 5551.97288745 -5490.46154804
entropy T*S EENTRO = 0.02647641
eigenvalues EBANDS = -563.59482431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68288691 eV
energy without entropy = -89.70936331 energy(sigma->0) = -89.69171237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4720586E-02 (-0.2467828E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0434541 magnetization
Broyden mixing:
rms(total) = 0.63135E-02 rms(broyden)= 0.63021E-02
rms(prec ) = 0.11425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
4.0047 2.5600 2.1810 1.1043 1.1043 0.8846 0.8846 0.7360 0.7360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3036.51253662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35588190
PAW double counting = 5557.63037861 -5496.11995952
entropy T*S EENTRO = 0.02646569
eigenvalues EBANDS = -561.35392517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68760749 eV
energy without entropy = -89.71407318 energy(sigma->0) = -89.69642939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1352184E-02 (-0.3378846E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0436387 magnetization
Broyden mixing:
rms(total) = 0.48410E-02 rms(broyden)= 0.48387E-02
rms(prec ) = 0.80497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5954
4.1941 2.5810 2.3121 1.0996 1.0996 1.1309 1.1309 0.9258 0.7402 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3036.76926643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34674339
PAW double counting = 5552.54528848 -5491.03238705
entropy T*S EENTRO = 0.02645069
eigenvalues EBANDS = -561.09187638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68895968 eV
energy without entropy = -89.71541036 energy(sigma->0) = -89.69777657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2529580E-02 (-0.9961308E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0446102 magnetization
Broyden mixing:
rms(total) = 0.41178E-02 rms(broyden)= 0.41137E-02
rms(prec ) = 0.61572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
5.3628 2.6325 2.2519 1.0277 1.0277 1.2662 1.1103 1.1103 0.7367 0.7367
0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3036.95598331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34089551
PAW double counting = 5551.42454101 -5489.91189834
entropy T*S EENTRO = 0.02652285
eigenvalues EBANDS = -560.90165459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69148926 eV
energy without entropy = -89.71801211 energy(sigma->0) = -89.70033021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7702689E-03 (-0.1723176E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0442686 magnetization
Broyden mixing:
rms(total) = 0.33714E-02 rms(broyden)= 0.33707E-02
rms(prec ) = 0.47405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
5.7052 2.6754 2.2624 1.8606 1.1177 1.1177 0.9354 0.9354 0.7392 0.7392
0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3036.99989509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33813498
PAW double counting = 5551.32383220 -5489.81234557
entropy T*S EENTRO = 0.02650203
eigenvalues EBANDS = -560.85457569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69225952 eV
energy without entropy = -89.71876155 energy(sigma->0) = -89.70109353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.7922871E-03 (-0.1610761E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0442702 magnetization
Broyden mixing:
rms(total) = 0.10813E-02 rms(broyden)= 0.10793E-02
rms(prec ) = 0.18875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7856
6.7229 3.2149 2.4585 2.0736 1.0358 1.0358 1.1267 1.1267 1.1348 0.7397
0.7397 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3037.01023552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33502739
PAW double counting = 5552.05642701 -5490.54448584
entropy T*S EENTRO = 0.02649984
eigenvalues EBANDS = -560.84237232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69305181 eV
energy without entropy = -89.71955165 energy(sigma->0) = -89.70188509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4698966E-03 (-0.5674531E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0441926 magnetization
Broyden mixing:
rms(total) = 0.76845E-03 rms(broyden)= 0.76757E-03
rms(prec ) = 0.11069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
7.1825 3.6198 2.5649 2.1731 1.5209 0.9872 0.9872 1.1046 1.1046 0.7400
0.7400 0.9575 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3037.00157560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33407600
PAW double counting = 5553.17237752 -5491.66040075
entropy T*S EENTRO = 0.02648418
eigenvalues EBANDS = -560.85057067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69352171 eV
energy without entropy = -89.72000589 energy(sigma->0) = -89.70234977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1849969E-03 (-0.1612988E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0440758 magnetization
Broyden mixing:
rms(total) = 0.89109E-03 rms(broyden)= 0.89095E-03
rms(prec ) = 0.11498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
7.5257 3.9570 2.4788 2.4788 1.7027 1.0440 1.0440 1.1291 1.1291 1.1880
0.7400 0.7400 0.9413 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3037.00804165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33472385
PAW double counting = 5553.78756164 -5492.27561778
entropy T*S EENTRO = 0.02647985
eigenvalues EBANDS = -560.84490023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69370670 eV
energy without entropy = -89.72018655 energy(sigma->0) = -89.70253332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.8210663E-04 (-0.8693011E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0440161 magnetization
Broyden mixing:
rms(total) = 0.50435E-03 rms(broyden)= 0.50425E-03
rms(prec ) = 0.65484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8802
7.6928 4.3233 2.6026 2.6026 1.6822 1.6822 1.0254 1.0254 1.1015 1.1015
0.7398 0.7398 0.9956 0.9956 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3036.99845173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33443084
PAW double counting = 5553.42273983 -5491.91084288
entropy T*S EENTRO = 0.02648323
eigenvalues EBANDS = -560.85423573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69378881 eV
energy without entropy = -89.72027204 energy(sigma->0) = -89.70261656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2680827E-04 (-0.1399893E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0440341 magnetization
Broyden mixing:
rms(total) = 0.40898E-03 rms(broyden)= 0.40838E-03
rms(prec ) = 0.50734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.7299 4.4524 2.6120 2.6120 1.7720 1.7720 1.0344 1.0344 1.1510 1.1510
1.0709 1.0709 0.7402 0.7402 0.8499 0.8396 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3036.98956479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33402264
PAW double counting = 5552.98423214 -5491.47228551
entropy T*S EENTRO = 0.02648551
eigenvalues EBANDS = -560.86279323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69381562 eV
energy without entropy = -89.72030113 energy(sigma->0) = -89.70264412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.6817992E-05 (-0.2734977E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0440341 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.65093642
-Hartree energ DENC = -3036.98739173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33387500
PAW double counting = 5552.70902152 -5491.19696420
entropy T*S EENTRO = 0.02648371
eigenvalues EBANDS = -560.86493437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69382244 eV
energy without entropy = -89.72030615 energy(sigma->0) = -89.70265034
--------------------------------------------------------------------------------------------------------
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 -79.7000 2 -79.4523 3 -79.7068 4 -79.6741 5 -93.1618
6 -93.0757 7 -93.1690 8 -92.9052 9 -39.6547 10 -39.5529
11 -39.6656 12 -39.5878 13 -39.6568 14 -39.7258 15 -39.5440
16 -39.6261 17 -39.3058 18 -43.9519
E-fermi : -5.6696 XC(G=0): -2.6221 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.9982 2.00000
3 -23.5677 2.00000
4 -23.2391 2.00000
5 -14.0667 2.00000
6 -13.3718 2.00000
7 -12.5640 2.00000
8 -11.3988 2.00000
9 -10.5614 2.00000
10 -9.8915 2.00000
11 -9.5661 2.00000
12 -9.2827 2.00000
13 -8.8433 2.00000
14 -8.6484 2.00000
15 -8.5323 2.00000
16 -8.1834 2.00000
17 -7.7128 2.00000
18 -7.6108 2.00000
19 -7.2218 2.00000
20 -7.0352 2.00000
21 -6.8408 2.00000
22 -6.1812 2.00178
23 -6.1140 2.00731
24 -5.8473 2.01883
25 -5.8283 1.97677
26 -0.2007 0.00000
27 -0.0162 0.00000
28 0.3569 0.00000
29 0.5678 0.00000
30 1.0462 0.00000
31 1.1893 0.00000
32 1.2436 0.00000
33 1.4753 0.00000
34 1.5632 0.00000
35 1.6354 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.9988 2.00000
3 -23.5682 2.00000
4 -23.2396 2.00000
5 -14.0669 2.00000
6 -13.3722 2.00000
7 -12.5645 2.00000
8 -11.3993 2.00000
9 -10.5604 2.00000
10 -9.8924 2.00000
11 -9.5657 2.00000
12 -9.2858 2.00000
13 -8.8432 2.00000
14 -8.6487 2.00000
15 -8.5315 2.00000
16 -8.1836 2.00000
17 -7.7137 2.00000
18 -7.6110 2.00000
19 -7.2229 2.00000
20 -7.0368 2.00000
21 -6.8417 2.00000
22 -6.1817 2.00176
23 -6.1160 2.00704
24 -5.8451 2.01471
25 -5.8334 1.98955
26 -0.1993 0.00000
27 0.1451 0.00000
28 0.4102 0.00000
29 0.6793 0.00000
30 0.7631 0.00000
31 1.0728 0.00000
32 1.2058 0.00000
33 1.3124 0.00000
34 1.4609 0.00000
35 1.7107 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.9987 2.00000
3 -23.5681 2.00000
4 -23.2396 2.00000
5 -14.0659 2.00000
6 -13.3720 2.00000
7 -12.5677 2.00000
8 -11.3994 2.00000
9 -10.5526 2.00000
10 -9.8944 2.00000
11 -9.5756 2.00000
12 -9.2850 2.00000
13 -8.8410 2.00000
14 -8.6478 2.00000
15 -8.5322 2.00000
16 -8.1814 2.00000
17 -7.7174 2.00000
18 -7.6098 2.00000
19 -7.2223 2.00000
20 -7.0280 2.00000
21 -6.8398 2.00000
22 -6.1871 2.00155
23 -6.1209 2.00641
24 -5.8560 2.03313
25 -5.8164 1.94252
26 -0.1465 0.00000
27 0.0572 0.00000
28 0.3458 0.00000
29 0.6002 0.00000
30 0.8902 0.00000
31 0.9328 0.00000
32 1.2309 0.00000
33 1.3474 0.00000
34 1.6322 0.00000
35 1.7598 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3131 2.00000
2 -23.9988 2.00000
3 -23.5681 2.00000
4 -23.2396 2.00000
5 -14.0669 2.00000
6 -13.3721 2.00000
7 -12.5644 2.00000
8 -11.3994 2.00000
9 -10.5614 2.00000
10 -9.8923 2.00000
11 -9.5666 2.00000
12 -9.2832 2.00000
13 -8.8438 2.00000
14 -8.6485 2.00000
15 -8.5327 2.00000
16 -8.1841 2.00000
17 -7.7136 2.00000
18 -7.6118 2.00000
19 -7.2215 2.00000
20 -7.0357 2.00000
21 -6.8419 2.00000
22 -6.1826 2.00172
23 -6.1134 2.00740
24 -5.8479 2.01984
25 -5.8302 1.98182
26 -0.1954 0.00000
27 0.0309 0.00000
28 0.4677 0.00000
29 0.6452 0.00000
30 0.6644 0.00000
31 1.2569 0.00000
32 1.3061 0.00000
33 1.4186 0.00000
34 1.5664 0.00000
35 1.6239 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3131 2.00000
2 -23.9988 2.00000
3 -23.5681 2.00000
4 -23.2395 2.00000
5 -14.0659 2.00000
6 -13.3720 2.00000
7 -12.5677 2.00000
8 -11.3994 2.00000
9 -10.5514 2.00000
10 -9.8948 2.00000
11 -9.5749 2.00000
12 -9.2877 2.00000
13 -8.8404 2.00000
14 -8.6477 2.00000
15 -8.5310 2.00000
16 -8.1811 2.00000
17 -7.7176 2.00000
18 -7.6091 2.00000
19 -7.2224 2.00000
20 -7.0287 2.00000
21 -6.8401 2.00000
22 -6.1868 2.00156
23 -6.1222 2.00625
24 -5.8529 2.02841
25 -5.8208 1.95607
26 -0.1500 0.00000
27 0.2456 0.00000
28 0.4552 0.00000
29 0.5056 0.00000
30 0.8220 0.00000
31 1.0179 0.00000
32 1.1654 0.00000
33 1.2643 0.00000
34 1.3815 0.00000
35 1.5319 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3131 2.00000
2 -23.9987 2.00000
3 -23.5681 2.00000
4 -23.2396 2.00000
5 -14.0659 2.00000
6 -13.3720 2.00000
7 -12.5677 2.00000
8 -11.3994 2.00000
9 -10.5523 2.00000
10 -9.8947 2.00000
11 -9.5757 2.00000
12 -9.2850 2.00000
13 -8.8411 2.00000
14 -8.6474 2.00000
15 -8.5322 2.00000
16 -8.1815 2.00000
17 -7.7174 2.00000
18 -7.6100 2.00000
19 -7.2211 2.00000
20 -7.0278 2.00000
21 -6.8405 2.00000
22 -6.1877 2.00153
23 -6.1196 2.00657
24 -5.8556 2.03261
25 -5.8176 1.94633
26 -0.1563 0.00000
27 0.0818 0.00000
28 0.4247 0.00000
29 0.6475 0.00000
30 0.8515 0.00000
31 0.9575 0.00000
32 1.2688 0.00000
33 1.3690 0.00000
34 1.4386 0.00000
35 1.5971 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3131 2.00000
2 -23.9986 2.00000
3 -23.5681 2.00000
4 -23.2395 2.00000
5 -14.0670 2.00000
6 -13.3721 2.00000
7 -12.5645 2.00000
8 -11.3992 2.00000
9 -10.5601 2.00000
10 -9.8927 2.00000
11 -9.5657 2.00000
12 -9.2859 2.00000
13 -8.8434 2.00000
14 -8.6484 2.00000
15 -8.5316 2.00000
16 -8.1838 2.00000
17 -7.7138 2.00000
18 -7.6109 2.00000
19 -7.2218 2.00000
20 -7.0365 2.00000
21 -6.8421 2.00000
22 -6.1824 2.00173
23 -6.1143 2.00727
24 -5.8448 2.01414
25 -5.8346 1.99252
26 -0.2065 0.00000
27 0.1538 0.00000
28 0.5342 0.00000
29 0.7461 0.00000
30 0.8410 0.00000
31 0.9218 0.00000
32 1.2200 0.00000
33 1.2621 0.00000
34 1.4150 0.00000
35 1.5547 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3127 2.00000
2 -23.9982 2.00000
3 -23.5676 2.00000
4 -23.2392 2.00000
5 -14.0657 2.00000
6 -13.3718 2.00000
7 -12.5675 2.00000
8 -11.3989 2.00000
9 -10.5510 2.00000
10 -9.8947 2.00000
11 -9.5747 2.00000
12 -9.2875 2.00000
13 -8.8402 2.00000
14 -8.6469 2.00000
15 -8.5307 2.00000
16 -8.1808 2.00000
17 -7.7173 2.00000
18 -7.6087 2.00000
19 -7.2209 2.00000
20 -7.0281 2.00000
21 -6.8400 2.00000
22 -6.1870 2.00155
23 -6.1200 2.00651
24 -5.8519 2.02678
25 -5.8215 1.95801
26 -0.1654 0.00000
27 0.2460 0.00000
28 0.4973 0.00000
29 0.5561 0.00000
30 0.9727 0.00000
31 1.0809 0.00000
32 1.0941 0.00000
33 1.2739 0.00000
34 1.3736 0.00000
35 1.5882 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
13.679 -16.761 -0.046 -0.028 0.008 0.058 0.035 -0.010
-16.761 20.566 0.058 0.036 -0.010 -0.074 -0.045 0.012
-0.046 0.058 -10.261 0.011 -0.047 12.676 -0.015 0.063
-0.028 0.036 0.011 -10.249 0.055 -0.015 12.660 -0.073
0.008 -0.010 -0.047 0.055 -10.343 0.063 -0.073 12.786
0.058 -0.074 12.676 -0.015 0.063 -15.579 0.020 -0.084
0.035 -0.045 -0.015 12.660 -0.073 0.020 -15.557 0.098
-0.010 0.012 0.063 -0.073 12.786 -0.084 0.098 -15.727
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.165 0.093 -0.029 0.067 0.038 -0.012
0.577 0.143 0.149 0.090 -0.026 0.030 0.018 -0.006
0.165 0.149 2.297 -0.026 0.094 0.297 -0.016 0.064
0.093 0.090 -0.026 2.279 -0.106 -0.016 0.281 -0.074
-0.029 -0.026 0.094 -0.106 2.462 0.064 -0.074 0.409
0.067 0.030 0.297 -0.016 0.064 0.043 -0.005 0.018
0.038 0.018 -0.016 0.281 -0.074 -0.005 0.040 -0.021
-0.012 -0.006 0.064 -0.074 0.409 0.018 -0.021 0.076
------------------------ 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 252.45953 1274.67570 -461.48646 -78.32223 -91.54440 -556.45843
Hartree 1005.16754 1627.85051 403.97735 -53.25800 -72.88436 -395.08506
E(xc) -204.03869 -202.91224 -204.32514 0.00208 -0.06152 -0.39510
Local -1851.53942 -3437.46188 -537.83575 129.13564 162.16188 938.44122
n-local 14.71287 15.53254 15.66778 -1.12105 1.06416 1.52878
augment 8.33628 5.53819 8.15103 0.35574 -0.08110 0.32610
Kinetic 765.10422 703.58281 764.47047 4.92152 -0.21516 10.43058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2646178 -5.6613127 -3.8476720 1.7137097 -1.5605006 -1.2119053
in kB -3.6283194 -9.0704268 -6.1646528 2.7456669 -2.5001988 -1.9416872
external PRESSURE = -6.2877997 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
-----------------------------------------------------------------------------------------------
-.530E+02 0.199E+03 0.803E+02 0.562E+02 -.218E+03 -.917E+02 -.317E+01 0.186E+02 0.115E+02 -.124E-03 -.165E-02 -.421E-03
-.974E+02 -.596E+02 0.525E+02 0.876E+02 0.580E+02 -.475E+02 0.973E+01 0.177E+01 -.488E+01 0.244E-03 0.251E-03 -.191E-03
0.724E+02 0.728E+02 -.175E+03 -.681E+02 -.785E+02 0.188E+03 -.435E+01 0.511E+01 -.130E+02 -.135E-03 -.986E-04 0.560E-03
0.139E+03 -.942E+02 0.102E+03 -.138E+03 0.673E+02 -.128E+03 -.774E+00 0.267E+02 0.265E+02 0.207E-04 0.126E-03 0.775E-03
0.103E+03 0.153E+03 -.164E+02 -.106E+03 -.156E+03 0.154E+02 0.209E+01 0.278E+01 0.122E+01 0.123E-02 -.120E-03 -.543E-03
-.176E+03 0.582E+02 0.536E+02 0.179E+03 -.594E+02 -.537E+02 -.344E+01 0.192E+01 0.187E+00 -.669E-03 -.248E-02 0.583E-04
0.827E+02 -.867E+02 -.159E+03 -.835E+02 0.882E+02 0.161E+03 0.817E+00 -.129E+01 -.164E+01 -.516E-04 -.399E-03 0.791E-03
-.514E+02 -.148E+03 0.518E+02 0.560E+02 0.153E+03 -.551E+02 -.418E+01 -.451E+01 0.343E+01 0.200E-04 0.185E-02 -.179E-03
0.834E+01 0.412E+02 -.302E+02 -.824E+01 -.434E+02 0.321E+02 0.330E-01 0.240E+01 -.198E+01 0.610E-04 -.624E-04 -.123E-04
0.424E+02 0.210E+02 0.290E+02 -.447E+02 -.212E+02 -.310E+02 0.234E+01 0.287E+00 0.208E+01 0.785E-04 -.492E-04 -.311E-04
-.300E+02 0.161E+02 0.439E+02 0.312E+02 -.168E+02 -.469E+02 -.118E+01 0.821E+00 0.285E+01 0.857E-05 -.184E-03 -.111E-03
-.455E+02 0.107E+02 -.265E+02 0.478E+02 -.110E+02 0.288E+02 -.222E+01 0.223E+00 -.226E+01 0.525E-04 -.123E-03 0.683E-04
0.454E+02 -.100E+02 -.270E+02 -.480E+02 0.102E+02 0.281E+02 0.294E+01 -.230E+00 -.918E+00 0.286E-04 -.201E-04 0.630E-04
-.178E+02 -.262E+02 -.446E+02 0.196E+02 0.274E+02 0.462E+02 -.206E+01 -.131E+01 -.181E+01 -.380E-04 0.374E-04 0.258E-04
0.392E+01 -.419E+02 -.114E+01 -.515E+01 0.432E+02 0.185E+01 0.138E+01 -.210E+01 -.780E+00 0.494E-04 0.160E-03 0.389E-05
-.421E+01 -.181E+02 0.470E+02 0.412E+01 0.184E+02 -.502E+02 0.301E+00 -.152E+00 0.310E+01 0.351E-04 0.184E-03 -.787E-04
-.377E+02 -.267E+02 -.125E+02 0.401E+02 0.276E+02 0.135E+02 -.240E+01 -.101E+01 -.145E+01 -.521E-04 0.158E-03 -.320E-04
0.200E+02 -.103E+03 0.964E+01 -.200E+02 0.111E+03 -.103E+02 -.806E-01 -.826E+01 0.551E+00 0.842E-04 0.682E-03 0.571E-04
-----------------------------------------------------------------------------------------------
0.424E+01 -.417E+02 -.227E+02 0.107E-13 -.426E-13 -.320E-13 -.425E+01 0.418E+02 0.227E+02 0.843E-03 -.173E-02 0.803E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72644 2.30800 4.83074 -0.023568 -0.252403 0.147718
5.35500 4.88014 4.58928 -0.053526 0.228889 0.090813
3.10680 3.63256 6.56308 0.036497 -0.557345 0.037613
2.76278 5.85295 5.19773 -0.302756 -0.197598 0.496538
3.32668 2.25567 5.67501 -0.507114 0.126975 0.202599
5.95641 3.34632 4.53841 -0.065992 0.679269 0.043794
2.69239 5.19441 6.74329 -0.075785 0.239226 -0.453001
5.30413 6.52526 4.32788 0.483028 0.222061 0.146537
3.32318 1.09641 6.62736 0.132587 0.188550 -0.126363
2.21312 2.11611 4.69052 0.034930 0.013693 0.054375
6.50746 2.97976 3.20808 -0.008453 0.122470 -0.068155
6.99510 3.23155 5.59375 0.052609 -0.063802 0.065467
1.26988 5.30951 7.21906 0.310621 -0.038881 0.125656
3.70472 5.86186 7.64537 -0.319750 -0.116587 -0.130603
4.36185 7.65962 4.82559 0.145318 -0.840455 -0.062819
5.18294 6.62071 2.84766 0.205158 0.216045 -0.048584
6.54445 7.03093 5.02436 0.024420 -0.095932 -0.457286
2.76753 6.82343 5.16342 -0.068225 0.125826 -0.064300
-----------------------------------------------------------------------------------
total drift: -0.014886 0.010837 -0.001025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6938224379 eV
energy without entropy= -89.7203061492 energy(sigma->0) = -89.70265034
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.976 0.006 4.220
2 1.230 2.972 0.004 4.206
3 1.231 2.984 0.004 4.220
4 1.250 2.937 0.011 4.198
5 0.670 0.949 0.304 1.923
6 0.670 0.955 0.308 1.933
7 0.673 0.948 0.292 1.913
8 0.676 0.931 0.198 1.805
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.149 0.001 0.000 0.150
15 0.146 0.001 0.000 0.147
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.14 15.66 1.13 25.94
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.863
User time (sec): 160.967
System time (sec): 0.896
Elapsed time (sec): 162.239
Maximum memory used (kb): 892324.
Average memory used (kb): N/A
Minor page faults: 168910
Major page faults: 0
Voluntary context switches: 5921