./iterations/neb0_image01_iter46_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:37:07
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 0.467 0.241 0.472- 5 1.64 6 1.64
2 0.551 0.475 0.369- 6 1.64 8 1.65
3 0.334 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.266 0.515 0.723- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.530 0.639 0.374- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.319 0.125 0.641- 5 1.49
10 0.214 0.260 0.465- 5 1.49
11 0.671 0.256 0.327- 6 1.48
12 0.683 0.354 0.551- 6 1.49
13 0.121 0.492 0.746- 7 1.48
14 0.341 0.542 0.848- 7 1.49
15 0.388 0.671 0.346- 8 1.49
16 0.618 0.704 0.272- 8 1.49
17 0.564 0.690 0.511- 8 1.50
18 0.345 0.705 0.619- 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)
0.467375050 0.240774530 0.472498690
0.551221930 0.475235080 0.368692930
0.334169060 0.379544590 0.658029190
0.270143930 0.643884710 0.620026790
0.328474710 0.249120210 0.558995680
0.598154970 0.331402070 0.431079370
0.265703640 0.514940330 0.722811240
0.530418140 0.638571510 0.374065490
0.319124360 0.125268750 0.640587640
0.213860810 0.260181870 0.464778420
0.671443100 0.255648980 0.326841280
0.683206170 0.354154170 0.551291080
0.120848500 0.492057030 0.745579070
0.341348340 0.542375070 0.848065870
0.387621490 0.671263350 0.345808980
0.617587330 0.703568000 0.272350130
0.564098090 0.689851370 0.510575860
0.345286520 0.704676340 0.618980280
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)
0.46737505 0.24077453 0.47249869
0.55122193 0.47523508 0.36869293
0.33416906 0.37954459 0.65802919
0.27014393 0.64388471 0.62002679
0.32847471 0.24912021 0.55899568
0.59815497 0.33140207 0.43107937
0.26570364 0.51494033 0.72281124
0.53041814 0.63857151 0.37406549
0.31912436 0.12526875 0.64058764
0.21386081 0.26018187 0.46477842
0.67144310 0.25564898 0.32684128
0.68320617 0.35415417 0.55129108
0.12084850 0.49205703 0.74557907
0.34134834 0.54237507 0.84806587
0.38762149 0.67126335 0.34580898
0.61758733 0.70356800 0.27235013
0.56409809 0.68985137 0.51057586
0.34528652 0.70467634 0.61898028
position of ions in cartesian coordinates (Angst):
4.67375050 2.40774530 4.72498690
5.51221930 4.75235080 3.68692930
3.34169060 3.79544590 6.58029190
2.70143930 6.43884710 6.20026790
3.28474710 2.49120210 5.58995680
5.98154970 3.31402070 4.31079370
2.65703640 5.14940330 7.22811240
5.30418140 6.38571510 3.74065490
3.19124360 1.25268750 6.40587640
2.13860810 2.60181870 4.64778420
6.71443100 2.55648980 3.26841280
6.83206170 3.54154170 5.51291080
1.20848500 4.92057030 7.45579070
3.41348340 5.42375070 8.48065870
3.87621490 6.71263350 3.45808980
6.17587330 7.03568000 2.72350130
5.64098090 6.89851370 5.10575860
3.45286520 7.04676340 6.18980280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669870E+03 (-0.1430028E+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 = 880.71796960
-Hartree energ DENC = -2674.65557125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89943788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00506989
eigenvalues EBANDS = -271.69457856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.98700578 eV
energy without entropy = 366.99207567 energy(sigma->0) = 366.98869574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634920E+03 (-0.3500853E+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 = 880.71796960
-Hartree energ DENC = -2674.65557125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89943788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00208066
eigenvalues EBANDS = -635.19369772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49503717 eV
energy without entropy = 3.49295651 energy(sigma->0) = 3.49434362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9914053E+02 (-0.9879766E+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 = 880.71796960
-Hartree energ DENC = -2674.65557125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89943788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02044889
eigenvalues EBANDS = -734.35259590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64549278 eV
energy without entropy = -95.66594167 energy(sigma->0) = -95.65230908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4573503E+01 (-0.4563882E+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 = 880.71796960
-Hartree energ DENC = -2674.65557125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89943788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02668841
eigenvalues EBANDS = -738.93233848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21899585 eV
energy without entropy = -100.24568425 energy(sigma->0) = -100.22789198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9120812E-01 (-0.9115534E-01)
number of electron 50.0000077 magnetization
augmentation part 2.6744829 magnetization
Broyden mixing:
rms(total) = 0.22255E+01 rms(broyden)= 0.22245E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2674.65557125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89943788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02623304
eigenvalues EBANDS = -739.02309123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31020396 eV
energy without entropy = -100.33643700 energy(sigma->0) = -100.31894831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8632829E+01 (-0.3110737E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1119428 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2777.74439576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66306800
PAW double counting = 3109.29263419 -3047.71224051
entropy T*S EENTRO = 0.01835089
eigenvalues EBANDS = -632.54791262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67737500 eV
energy without entropy = -91.69572589 energy(sigma->0) = -91.68349197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8191731E+00 (-0.1836699E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0248071 magnetization
Broyden mixing:
rms(total) = 0.48386E+00 rms(broyden)= 0.48379E+00
rms(prec ) = 0.59036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1389 1.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2804.03698064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75742624
PAW double counting = 4741.92039070 -4680.45467365
entropy T*S EENTRO = 0.01699954
eigenvalues EBANDS = -607.41448486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85820187 eV
energy without entropy = -90.87520141 energy(sigma->0) = -90.86386838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3823116E+00 (-0.5581637E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0478257 magnetization
Broyden mixing:
rms(total) = 0.16823E+00 rms(broyden)= 0.16822E+00
rms(prec ) = 0.22915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2073 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2819.08759853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99705914
PAW double counting = 5458.70564521 -5397.24366862
entropy T*S EENTRO = 0.01613000
eigenvalues EBANDS = -593.21657827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47589028 eV
energy without entropy = -90.49202027 energy(sigma->0) = -90.48126694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8632207E-01 (-0.1382316E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0512484 magnetization
Broyden mixing:
rms(total) = 0.43027E-01 rms(broyden)= 0.43004E-01
rms(prec ) = 0.85650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.3630 1.1086 1.1086 1.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2835.21196227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03250107
PAW double counting = 5770.64022480 -5709.23439690
entropy T*S EENTRO = 0.01586687
eigenvalues EBANDS = -577.98492257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38956820 eV
energy without entropy = -90.40543508 energy(sigma->0) = -90.39485716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.5811996E-02 (-0.4553327E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0403570 magnetization
Broyden mixing:
rms(total) = 0.31629E-01 rms(broyden)= 0.31616E-01
rms(prec ) = 0.54214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.2790 2.2790 0.9075 1.1156 1.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2843.88547850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39408870
PAW double counting = 5804.35544104 -5742.96386840
entropy T*S EENTRO = 0.01566513
eigenvalues EBANDS = -569.65272498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38375621 eV
energy without entropy = -90.39942134 energy(sigma->0) = -90.38897792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3744171E-02 (-0.6816338E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0423806 magnetization
Broyden mixing:
rms(total) = 0.14582E-01 rms(broyden)= 0.14581E-01
rms(prec ) = 0.33046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.6796 1.9613 1.0697 1.1122 1.2239 1.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2845.08067518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35485091
PAW double counting = 5753.95721301 -5692.53373466
entropy T*S EENTRO = 0.01551528
eigenvalues EBANDS = -568.45379054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38750038 eV
energy without entropy = -90.40301566 energy(sigma->0) = -90.39267214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3411060E-02 (-0.6671717E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0465799 magnetization
Broyden mixing:
rms(total) = 0.12308E-01 rms(broyden)= 0.12298E-01
rms(prec ) = 0.22779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.7105 2.5420 0.9494 1.1313 1.1313 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2847.47975278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42396861
PAW double counting = 5751.20415391 -5689.76759637
entropy T*S EENTRO = 0.01540819
eigenvalues EBANDS = -566.14021379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39091144 eV
energy without entropy = -90.40631963 energy(sigma->0) = -90.39604750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2828024E-02 (-0.1155465E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0460790 magnetization
Broyden mixing:
rms(total) = 0.78177E-02 rms(broyden)= 0.78171E-02
rms(prec ) = 0.14844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
3.4512 2.4698 2.0944 0.9324 1.0916 1.0916 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2848.36231264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40806043
PAW double counting = 5731.28767199 -5669.84715495
entropy T*S EENTRO = 0.01541097
eigenvalues EBANDS = -565.24853607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39373946 eV
energy without entropy = -90.40915043 energy(sigma->0) = -90.39887645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3005442E-02 (-0.1718503E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0442135 magnetization
Broyden mixing:
rms(total) = 0.62176E-02 rms(broyden)= 0.62136E-02
rms(prec ) = 0.96713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
4.3855 2.5610 2.2919 1.1433 1.1433 1.0678 0.9056 1.0045 1.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2849.85669613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44584916
PAW double counting = 5743.89490443 -5682.45591187
entropy T*S EENTRO = 0.01537159
eigenvalues EBANDS = -563.79338287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39674491 eV
energy without entropy = -90.41211650 energy(sigma->0) = -90.40186877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2152770E-02 (-0.4480810E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0434367 magnetization
Broyden mixing:
rms(total) = 0.41123E-02 rms(broyden)= 0.41109E-02
rms(prec ) = 0.61662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7430
5.0621 2.6556 2.3270 1.0577 1.0577 1.3008 1.0872 1.0872 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.29213493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45439309
PAW double counting = 5746.31802930 -5684.88129214
entropy T*S EENTRO = 0.01532947
eigenvalues EBANDS = -563.36634327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39889768 eV
energy without entropy = -90.41422715 energy(sigma->0) = -90.40400750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1154401E-02 (-0.5633832E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0448822 magnetization
Broyden mixing:
rms(total) = 0.34716E-02 rms(broyden)= 0.34685E-02
rms(prec ) = 0.48986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
5.6507 2.9214 2.5897 1.6767 1.1202 1.1202 1.0386 1.0386 0.8708 0.9722
0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.28762000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44575714
PAW double counting = 5742.69152621 -5681.25153366
entropy T*S EENTRO = 0.01531466
eigenvalues EBANDS = -563.36661722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40005208 eV
energy without entropy = -90.41536674 energy(sigma->0) = -90.40515696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.9529931E-03 (-0.1692779E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0451898 magnetization
Broyden mixing:
rms(total) = 0.22995E-02 rms(broyden)= 0.22989E-02
rms(prec ) = 0.29765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
6.2284 2.9543 2.4859 1.9731 0.9685 0.9685 1.1168 1.1168 0.9924 0.9924
0.9498 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.34939313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44358700
PAW double counting = 5743.32942250 -5681.88920380
entropy T*S EENTRO = 0.01532183
eigenvalues EBANDS = -563.30386026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100507 eV
energy without entropy = -90.41632690 energy(sigma->0) = -90.40611235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1829612E-03 (-0.5186776E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0450998 magnetization
Broyden mixing:
rms(total) = 0.14023E-02 rms(broyden)= 0.14018E-02
rms(prec ) = 0.18751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
6.6984 3.4739 2.4709 2.3298 1.4657 0.9741 0.9741 1.1393 1.1393 1.0800
1.0800 0.9057 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.30679249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44077334
PAW double counting = 5743.07515340 -5681.63459248
entropy T*S EENTRO = 0.01532314
eigenvalues EBANDS = -563.34417374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40118803 eV
energy without entropy = -90.41651117 energy(sigma->0) = -90.40629575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2669445E-03 (-0.5152313E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0446984 magnetization
Broyden mixing:
rms(total) = 0.36838E-03 rms(broyden)= 0.36706E-03
rms(prec ) = 0.57236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
7.2984 3.9096 2.6343 2.2935 1.5806 0.9636 0.9636 1.1117 1.1117 1.0848
1.0848 0.9816 0.8779 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.32172879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44170826
PAW double counting = 5745.03760138 -5683.59746292
entropy T*S EENTRO = 0.01532222
eigenvalues EBANDS = -563.33001593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40145498 eV
energy without entropy = -90.41677720 energy(sigma->0) = -90.40656238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5292879E-04 (-0.4245634E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0446589 magnetization
Broyden mixing:
rms(total) = 0.40602E-03 rms(broyden)= 0.40593E-03
rms(prec ) = 0.53774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
7.4950 4.1254 2.6614 2.3020 1.9030 0.9836 0.9836 1.1587 1.1587 1.1680
1.1680 0.9958 0.9958 0.9263 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.31478537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44156558
PAW double counting = 5745.08305811 -5683.64305960
entropy T*S EENTRO = 0.01532145
eigenvalues EBANDS = -563.33672887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40150790 eV
energy without entropy = -90.41682935 energy(sigma->0) = -90.40661505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4536088E-04 (-0.4858637E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0446476 magnetization
Broyden mixing:
rms(total) = 0.29724E-03 rms(broyden)= 0.29719E-03
rms(prec ) = 0.37230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
7.7755 4.7614 2.7490 2.7490 1.9967 1.5763 0.9759 0.9759 1.1704 1.1704
1.1521 1.1521 0.9503 0.9503 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.30913579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44158579
PAW double counting = 5744.70502010 -5683.26514736
entropy T*S EENTRO = 0.01532091
eigenvalues EBANDS = -563.34231770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40155327 eV
energy without entropy = -90.41687417 energy(sigma->0) = -90.40666023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1840246E-04 (-0.3378866E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0446908 magnetization
Broyden mixing:
rms(total) = 0.17809E-03 rms(broyden)= 0.17802E-03
rms(prec ) = 0.22431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.8010 4.8336 2.8141 2.8141 2.0972 1.7450 0.9839 0.9839 1.1700 1.1700
1.1126 1.1126 0.9797 0.9797 0.9198 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.29742172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44101241
PAW double counting = 5744.15157904 -5682.71163658
entropy T*S EENTRO = 0.01531967
eigenvalues EBANDS = -563.35354529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40157167 eV
energy without entropy = -90.41689134 energy(sigma->0) = -90.40667822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2530749E-05 (-0.1329366E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0446908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.71796960
-Hartree energ DENC = -2850.29774069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44099145
PAW double counting = 5744.05234371 -5682.61236878
entropy T*S EENTRO = 0.01531856
eigenvalues EBANDS = -563.35323925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40157420 eV
energy without entropy = -90.41689276 energy(sigma->0) = -90.40668038
--------------------------------------------------------------------------------------------------------
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 -79.6327 2 -79.7003 3 -79.6756 4 -79.6620 5 -93.0803
6 -93.0716 7 -93.0079 8 -92.8229 9 -39.6493 10 -39.6242
11 -39.6160 12 -39.6000 13 -39.6197 14 -39.6488 15 -39.6692
16 -39.7776 17 -39.8638 18 -44.0214
E-fermi : -5.7648 XC(G=0): -2.6507 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2265 2.00000
2 -24.0223 2.00000
3 -23.6722 2.00000
4 -23.3282 2.00000
5 -14.0677 2.00000
6 -13.4714 2.00000
7 -12.6369 2.00000
8 -11.5974 2.00000
9 -10.5467 2.00000
10 -9.7923 2.00000
11 -9.4418 2.00000
12 -9.3220 2.00000
13 -8.9796 2.00000
14 -8.5943 2.00000
15 -8.4646 2.00000
16 -8.1987 2.00000
17 -7.8845 2.00000
18 -7.6648 2.00000
19 -7.1074 2.00000
20 -6.9195 2.00000
21 -6.7401 2.00000
22 -6.5343 2.00000
23 -6.3384 2.00038
24 -6.1856 2.01127
25 -5.9290 1.99036
26 0.0027 0.00000
27 0.0231 0.00000
28 0.5713 0.00000
29 0.6507 0.00000
30 0.7228 0.00000
31 1.1457 0.00000
32 1.3843 0.00000
33 1.5383 0.00000
34 1.6335 0.00000
35 1.7181 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2270 2.00000
2 -24.0229 2.00000
3 -23.6726 2.00000
4 -23.3287 2.00000
5 -14.0679 2.00000
6 -13.4717 2.00000
7 -12.6373 2.00000
8 -11.5979 2.00000
9 -10.5462 2.00000
10 -9.7921 2.00000
11 -9.4439 2.00000
12 -9.3228 2.00000
13 -8.9795 2.00000
14 -8.5948 2.00000
15 -8.4643 2.00000
16 -8.1988 2.00000
17 -7.8857 2.00000
18 -7.6653 2.00000
19 -7.1099 2.00000
20 -6.9209 2.00000
21 -6.7410 2.00000
22 -6.5354 2.00000
23 -6.3404 2.00036
24 -6.1814 2.01212
25 -5.9329 1.99940
26 0.0200 0.00000
27 0.1470 0.00000
28 0.5689 0.00000
29 0.6795 0.00000
30 0.7667 0.00000
31 0.9625 0.00000
32 1.3005 0.00000
33 1.4493 0.00000
34 1.6684 0.00000
35 1.6948 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2270 2.00000
2 -24.0229 2.00000
3 -23.6726 2.00000
4 -23.3287 2.00000
5 -14.0674 2.00000
6 -13.4714 2.00000
7 -12.6390 2.00000
8 -11.5981 2.00000
9 -10.5439 2.00000
10 -9.7923 2.00000
11 -9.4419 2.00000
12 -9.3251 2.00000
13 -8.9792 2.00000
14 -8.5937 2.00000
15 -8.4691 2.00000
16 -8.2003 2.00000
17 -7.8877 2.00000
18 -7.6646 2.00000
19 -7.1065 2.00000
20 -6.9210 2.00000
21 -6.7371 2.00000
22 -6.5392 2.00000
23 -6.3365 2.00040
24 -6.1860 2.01119
25 -5.9234 1.97649
26 -0.0120 0.00000
27 0.0592 0.00000
28 0.5139 0.00000
29 0.6736 0.00000
30 0.9514 0.00000
31 0.9918 0.00000
32 1.1344 0.00000
33 1.5103 0.00000
34 1.5827 0.00000
35 1.7151 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2270 2.00000
2 -24.0228 2.00000
3 -23.6726 2.00000
4 -23.3286 2.00000
5 -14.0680 2.00000
6 -13.4715 2.00000
7 -12.6373 2.00000
8 -11.5982 2.00000
9 -10.5464 2.00000
10 -9.7929 2.00000
11 -9.4434 2.00000
12 -9.3224 2.00000
13 -8.9792 2.00000
14 -8.5937 2.00000
15 -8.4650 2.00000
16 -8.1998 2.00000
17 -7.8855 2.00000
18 -7.6656 2.00000
19 -7.1094 2.00000
20 -6.9181 2.00000
21 -6.7402 2.00000
22 -6.5354 2.00000
23 -6.3406 2.00036
24 -6.1864 2.01110
25 -5.9301 1.99295
26 0.0250 0.00000
27 0.1513 0.00000
28 0.4824 0.00000
29 0.7090 0.00000
30 0.7648 0.00000
31 1.0139 0.00000
32 1.2627 0.00000
33 1.4175 0.00000
34 1.6290 0.00000
35 1.7334 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2270 2.00000
2 -24.0228 2.00000
3 -23.6726 2.00000
4 -23.3286 2.00000
5 -14.0674 2.00000
6 -13.4714 2.00000
7 -12.6391 2.00000
8 -11.5979 2.00000
9 -10.5432 2.00000
10 -9.7918 2.00000
11 -9.4436 2.00000
12 -9.3254 2.00000
13 -8.9786 2.00000
14 -8.5935 2.00000
15 -8.4684 2.00000
16 -8.1997 2.00000
17 -7.8882 2.00000
18 -7.6644 2.00000
19 -7.1084 2.00000
20 -6.9217 2.00000
21 -6.7371 2.00000
22 -6.5396 2.00000
23 -6.3378 2.00039
24 -6.1809 2.01223
25 -5.9267 1.98492
26 0.0090 0.00000
27 0.1395 0.00000
28 0.5999 0.00000
29 0.7082 0.00000
30 0.8443 0.00000
31 1.0436 0.00000
32 1.2050 0.00000
33 1.3082 0.00000
34 1.5647 0.00000
35 1.5933 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.0228 2.00000
3 -23.6726 2.00000
4 -23.3288 2.00000
5 -14.0675 2.00000
6 -13.4712 2.00000
7 -12.6392 2.00000
8 -11.5983 2.00000
9 -10.5434 2.00000
10 -9.7927 2.00000
11 -9.4430 2.00000
12 -9.3250 2.00000
13 -8.9783 2.00000
14 -8.5925 2.00000
15 -8.4691 2.00000
16 -8.2008 2.00000
17 -7.8881 2.00000
18 -7.6649 2.00000
19 -7.1076 2.00000
20 -6.9190 2.00000
21 -6.7363 2.00000
22 -6.5397 2.00000
23 -6.3379 2.00039
24 -6.1859 2.01119
25 -5.9232 1.97597
26 0.0567 0.00000
27 0.1097 0.00000
28 0.4988 0.00000
29 0.7165 0.00000
30 0.8281 0.00000
31 1.0363 0.00000
32 1.1488 0.00000
33 1.4049 0.00000
34 1.4972 0.00000
35 1.7334 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.0228 2.00000
3 -23.6725 2.00000
4 -23.3288 2.00000
5 -14.0680 2.00000
6 -13.4715 2.00000
7 -12.6375 2.00000
8 -11.5981 2.00000
9 -10.5457 2.00000
10 -9.7924 2.00000
11 -9.4449 2.00000
12 -9.3227 2.00000
13 -8.9787 2.00000
14 -8.5936 2.00000
15 -8.4644 2.00000
16 -8.1992 2.00000
17 -7.8861 2.00000
18 -7.6654 2.00000
19 -7.1111 2.00000
20 -6.9189 2.00000
21 -6.7399 2.00000
22 -6.5360 2.00000
23 -6.3419 2.00035
24 -6.1813 2.01214
25 -5.9331 1.99975
26 0.0340 0.00000
27 0.2455 0.00000
28 0.6185 0.00000
29 0.6735 0.00000
30 0.8352 0.00000
31 0.9727 0.00000
32 1.2038 0.00000
33 1.3107 0.00000
34 1.4624 0.00000
35 1.5831 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2266 2.00000
2 -24.0224 2.00000
3 -23.6722 2.00000
4 -23.3283 2.00000
5 -14.0673 2.00000
6 -13.4710 2.00000
7 -12.6389 2.00000
8 -11.5978 2.00000
9 -10.5425 2.00000
10 -9.7918 2.00000
11 -9.4443 2.00000
12 -9.3250 2.00000
13 -8.9774 2.00000
14 -8.5919 2.00000
15 -8.4680 2.00000
16 -8.1999 2.00000
17 -7.8883 2.00000
18 -7.6641 2.00000
19 -7.1090 2.00000
20 -6.9191 2.00000
21 -6.7356 2.00000
22 -6.5399 2.00000
23 -6.3386 2.00038
24 -6.1803 2.01235
25 -5.9262 1.98355
26 0.0610 0.00000
27 0.1896 0.00000
28 0.5951 0.00000
29 0.6418 0.00000
30 0.9443 0.00000
31 1.1151 0.00000
32 1.1740 0.00000
33 1.3160 0.00000
34 1.5133 0.00000
35 1.5701 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
13.669 -16.748 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.748 20.550 0.059 0.028 -0.006 -0.075 -0.036 0.008
-0.047 0.059 -10.239 0.010 -0.036 12.646 -0.014 0.049
-0.022 0.028 0.010 -10.239 0.060 -0.014 12.646 -0.080
0.005 -0.006 -0.036 0.060 -10.335 0.049 -0.080 12.774
0.059 -0.075 12.646 -0.014 0.049 -15.538 0.019 -0.065
0.028 -0.036 -0.014 12.646 -0.080 0.019 -15.538 0.107
-0.006 0.008 0.049 -0.080 12.774 -0.065 0.107 -15.710
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.163 0.077 -0.018 0.066 0.031 -0.007
0.573 0.141 0.151 0.071 -0.015 0.030 0.014 -0.003
0.163 0.151 2.273 -0.020 0.070 0.283 -0.014 0.050
0.077 0.071 -0.020 2.288 -0.121 -0.014 0.286 -0.082
-0.018 -0.015 0.070 -0.121 2.463 0.050 -0.082 0.413
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.031 0.014 -0.014 0.286 -0.082 -0.004 0.041 -0.023
-0.007 -0.003 0.050 -0.082 0.413 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -3.62258 1005.77293 -121.43444 -58.17436 -28.54657 -580.34858
Hartree 735.10491 1417.61752 697.58926 -60.61855 -13.50292 -424.90102
E(xc) -204.25156 -203.48990 -204.52493 0.08411 -0.00736 -0.28234
Local -1310.17416 -2973.40262 -1173.19047 127.75790 40.52560 994.65061
n-local 17.12408 16.37394 15.89098 0.32336 -0.66313 -0.16249
augment 7.15010 6.32485 8.32705 -0.66548 0.16570 0.36026
Kinetic 748.50626 720.11274 767.22281 -8.37951 2.04455 10.32816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6298985 -3.1574886 -2.5866745 0.3274719 0.0158742 -0.3554036
in kB -4.2135637 -5.0588566 -4.1443113 0.5246681 0.0254332 -0.5694196
external PRESSURE = -4.4722439 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.187E+03 0.641E+02 0.343E+02 -.206E+03 -.732E+02 -.189E+01 0.190E+02 0.897E+01 -.161E-05 -.420E-03 0.206E-03
-.594E+02 -.444E+02 0.134E+03 0.542E+02 0.404E+02 -.148E+03 0.527E+01 0.411E+01 0.138E+02 0.331E-03 0.196E-03 0.803E-04
0.128E+02 0.462E+02 -.127E+03 0.146E+01 -.465E+02 0.135E+03 -.144E+02 0.414E+00 -.740E+01 -.301E-03 -.319E-03 0.178E-03
0.109E+03 -.152E+03 0.246E+02 -.141E+03 0.152E+03 -.444E+02 0.315E+02 -.273E+00 0.198E+02 -.288E-03 0.612E-03 0.232E-03
0.120E+03 0.132E+03 -.230E+01 -.122E+03 -.134E+03 0.184E+01 0.249E+01 0.202E+01 0.438E+00 -.319E-03 -.487E-03 0.606E-04
-.163E+03 0.633E+02 0.186E+02 0.167E+03 -.644E+02 -.180E+02 -.363E+01 0.106E+01 -.558E+00 0.483E-03 -.644E-03 0.302E-03
0.780E+02 -.247E+02 -.147E+03 -.797E+02 0.261E+02 0.151E+03 0.175E+01 -.151E+01 -.314E+01 -.238E-03 0.580E-03 0.109E-03
-.221E+02 -.144E+03 0.452E+02 0.212E+02 0.147E+03 -.453E+02 0.728E+00 -.355E+01 0.244E-02 -.991E-04 0.956E-03 0.495E-04
0.123E+02 0.427E+02 -.250E+02 -.125E+02 -.454E+02 0.268E+02 0.196E+00 0.265E+01 -.174E+01 -.434E-04 -.670E-04 0.224E-04
0.445E+02 0.123E+02 0.285E+02 -.469E+02 -.121E+02 -.305E+02 0.243E+01 -.228E+00 0.202E+01 -.335E-04 -.530E-04 0.471E-04
-.339E+02 0.270E+02 0.328E+02 0.355E+02 -.287E+02 -.351E+02 -.159E+01 0.165E+01 0.226E+01 0.504E-04 -.830E-04 -.851E-05
-.421E+02 0.173E+01 -.316E+02 0.439E+02 -.123E+01 0.341E+02 -.180E+01 -.464E+00 -.254E+01 0.661E-04 -.413E-04 0.530E-04
0.481E+02 0.299E+01 -.207E+02 -.512E+02 -.352E+01 0.213E+02 0.313E+01 0.457E+00 -.488E+00 -.290E-04 0.130E-04 0.290E-04
-.127E+02 -.116E+02 -.468E+02 0.143E+02 0.122E+02 0.494E+02 -.160E+01 -.559E+00 -.266E+01 -.489E-05 0.434E-04 0.516E-04
0.299E+02 -.233E+02 0.231E+02 -.328E+02 0.240E+02 -.237E+02 0.302E+01 -.671E+00 0.575E+00 0.193E-04 0.924E-04 0.927E-05
-.241E+02 -.265E+02 0.293E+02 0.260E+02 0.279E+02 -.314E+02 -.182E+01 -.137E+01 0.215E+01 -.172E-04 0.844E-04 -.798E-05
-.215E+02 -.291E+02 -.245E+02 0.222E+02 0.301E+02 0.272E+02 -.728E+00 -.103E+01 -.274E+01 -.248E-04 0.868E-04 0.111E-04
-.597E+02 -.758E+02 -.417E+01 0.663E+02 0.812E+02 0.392E+01 -.641E+01 -.545E+01 0.265E+00 -.219E-03 -.857E-04 0.349E-04
-----------------------------------------------------------------------------------------------
-.166E+02 -.163E+02 -.290E+02 0.142E-13 -.114E-12 -.160E-13 0.166E+02 0.163E+02 0.290E+02 -.668E-03 0.465E-03 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67375 2.40775 4.72499 0.135123 0.008848 -0.075114
5.51222 4.75235 3.68693 0.024406 0.121520 -0.054947
3.34169 3.79545 6.58029 -0.104885 0.164651 0.120784
2.70144 6.43885 6.20027 -0.159465 -0.039421 -0.004909
3.28475 2.49120 5.58996 -0.064065 -0.057393 -0.021977
5.98155 3.31402 4.31079 0.014288 -0.056061 0.021565
2.65704 5.14940 7.22811 0.021317 -0.083108 -0.005323
5.30418 6.38572 3.74065 -0.143627 -0.104268 -0.031335
3.19124 1.25269 6.40588 -0.008574 -0.010336 0.041102
2.13861 2.60182 4.64778 -0.041831 0.020122 -0.008125
6.71443 2.55649 3.26841 0.007866 -0.003754 -0.053747
6.83206 3.54154 5.51291 -0.012423 0.039488 0.024148
1.20849 4.92057 7.45579 -0.013963 -0.072894 0.022811
3.41348 5.42375 8.48066 -0.008361 0.038295 0.005208
3.87621 6.71263 3.45809 0.057265 -0.016557 -0.036435
6.17587 7.03568 2.72350 0.060569 0.000467 0.017774
5.64098 6.89851 5.10576 0.052804 0.037676 0.016067
3.45287 7.04676 6.18980 0.183556 0.012727 0.022452
-----------------------------------------------------------------------------------
total drift: -0.006521 -0.000240 0.015340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4015741986 eV
energy without entropy= -90.4168927556 energy(sigma->0) = -90.40668038
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.216
2 1.231 2.980 0.005 4.216
3 1.235 2.976 0.005 4.216
4 1.244 2.952 0.010 4.206
5 0.672 0.962 0.310 1.945
6 0.671 0.959 0.309 1.939
7 0.673 0.960 0.300 1.933
8 0.686 0.977 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 161.359
User time (sec): 160.464
System time (sec): 0.896
Elapsed time (sec): 161.616
Maximum memory used (kb): 896624.
Average memory used (kb): N/A
Minor page faults: 172096
Major page faults: 0
Voluntary context switches: 5152