./iterations/neb0_image03_iter190_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 05:21:21
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 0.459 0.263 0.493- 6 1.63 5 1.64
2 0.530 0.494 0.371- 6 1.64 8 1.65
3 0.307 0.350 0.700- 7 1.64 5 1.64
4 0.323 0.612 0.622- 18 0.96 7 1.67
5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.261 0.504 0.734- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.560 0.656 0.363- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.239 0.492- 5 1.49
11 0.640 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.112 0.514 0.731- 7 1.49
14 0.318 0.536 0.866- 7 1.48
15 0.434 0.726 0.325- 8 1.49
16 0.662 0.682 0.256- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.258 0.651 0.562- 4 0.96
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)
0.459232840 0.263293330 0.493271170
0.530247330 0.493708450 0.371443500
0.307029270 0.350153610 0.699561620
0.322893400 0.611868600 0.622372980
0.324337390 0.236843410 0.582334860
0.583073310 0.350077330 0.431394190
0.260727290 0.503558460 0.733529660
0.560055210 0.656057920 0.363078620
0.339027670 0.105175880 0.648654090
0.206185800 0.239476950 0.492153870
0.639961950 0.270105740 0.319177360
0.683668740 0.375377710 0.539393450
0.112451740 0.514162230 0.730913890
0.317847480 0.536265700 0.865599220
0.433619400 0.726102990 0.325408720
0.662209270 0.681579630 0.256277110
0.609031750 0.707836640 0.494370220
0.258486370 0.650873480 0.562123260
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)
0.45923284 0.26329333 0.49327117
0.53024733 0.49370845 0.37144350
0.30702927 0.35015361 0.69956162
0.32289340 0.61186860 0.62237298
0.32433739 0.23684341 0.58233486
0.58307331 0.35007733 0.43139419
0.26072729 0.50355846 0.73352966
0.56005521 0.65605792 0.36307862
0.33902767 0.10517588 0.64865409
0.20618580 0.23947695 0.49215387
0.63996195 0.27010574 0.31917736
0.68366874 0.37537771 0.53939345
0.11245174 0.51416223 0.73091389
0.31784748 0.53626570 0.86559922
0.43361940 0.72610299 0.32540872
0.66220927 0.68157963 0.25627711
0.60903175 0.70783664 0.49437022
0.25848637 0.65087348 0.56212326
position of ions in cartesian coordinates (Angst):
4.59232840 2.63293330 4.93271170
5.30247330 4.93708450 3.71443500
3.07029270 3.50153610 6.99561620
3.22893400 6.11868600 6.22372980
3.24337390 2.36843410 5.82334860
5.83073310 3.50077330 4.31394190
2.60727290 5.03558460 7.33529660
5.60055210 6.56057920 3.63078620
3.39027670 1.05175880 6.48654090
2.06185800 2.39476950 4.92153870
6.39961950 2.70105740 3.19177360
6.83668740 3.75377710 5.39393450
1.12451740 5.14162230 7.30913890
3.17847480 5.36265700 8.65599220
4.33619400 7.26102990 3.25408720
6.62209270 6.81579630 2.56277110
6.09031750 7.07836640 4.94370220
2.58486370 6.50873480 5.62123260
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640325E+03 (-0.1432434E+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 = 871.92498223
-Hartree energ DENC = -2666.52748543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80604029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00023443
eigenvalues EBANDS = -273.89609677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.03249274 eV
energy without entropy = 364.03225831 energy(sigma->0) = 364.03241459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640184E+03 (-0.3540227E+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 = 871.92498223
-Hartree energ DENC = -2666.52748543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80604029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00209077
eigenvalues EBANDS = -637.91631380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.01413206 eV
energy without entropy = 0.01204129 energy(sigma->0) = 0.01343514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9610030E+02 (-0.9579308E+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 = 871.92498223
-Hartree energ DENC = -2666.52748543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80604029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02269794
eigenvalues EBANDS = -734.03721672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08616370 eV
energy without entropy = -96.10886164 energy(sigma->0) = -96.09372968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4182258E+01 (-0.4170697E+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 = 871.92498223
-Hartree energ DENC = -2666.52748543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80604029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02747855
eigenvalues EBANDS = -738.22425518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26842154 eV
energy without entropy = -100.29590010 energy(sigma->0) = -100.27758106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8222128E-01 (-0.8218444E-01)
number of electron 50.0000082 magnetization
augmentation part 2.6720176 magnetization
Broyden mixing:
rms(total) = 0.22214E+01 rms(broyden)= 0.22204E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2666.52748543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80604029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02706342
eigenvalues EBANDS = -738.30606133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35064283 eV
energy without entropy = -100.37770624 energy(sigma->0) = -100.35966397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8631791E+01 (-0.3099514E+01)
number of electron 50.0000070 magnetization
augmentation part 2.1104938 magnetization
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2770.00180215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56326492
PAW double counting = 3102.29287874 -3040.70499568
entropy T*S EENTRO = 0.02948127
eigenvalues EBANDS = -631.45781283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71885231 eV
energy without entropy = -91.74833358 energy(sigma->0) = -91.72867940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8379986E+00 (-0.1837012E+00)
number of electron 50.0000069 magnetization
augmentation part 2.0227482 magnetization
Broyden mixing:
rms(total) = 0.48361E+00 rms(broyden)= 0.48354E+00
rms(prec ) = 0.59233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1394 1.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2796.88565205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67605709
PAW double counting = 4726.39881616 -4664.92142059
entropy T*S EENTRO = 0.03070510
eigenvalues EBANDS = -605.73949286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88085372 eV
energy without entropy = -90.91155882 energy(sigma->0) = -90.89108875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3955438E+00 (-0.5582731E-01)
number of electron 50.0000070 magnetization
augmentation part 2.0447497 magnetization
Broyden mixing:
rms(total) = 0.16981E+00 rms(broyden)= 0.16979E+00
rms(prec ) = 0.23488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.1743 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2812.33304710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92283668
PAW double counting = 5438.59548083 -5377.12094216
entropy T*S EENTRO = 0.02639428
eigenvalues EBANDS = -591.13616590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48530994 eV
energy without entropy = -90.51170422 energy(sigma->0) = -90.49410803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9723587E-01 (-0.1280256E-01)
number of electron 50.0000070 magnetization
augmentation part 2.0486350 magnetization
Broyden mixing:
rms(total) = 0.44961E-01 rms(broyden)= 0.44939E-01
rms(prec ) = 0.92015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
2.3633 1.1220 1.1220 1.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2828.32483494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93703985
PAW double counting = 5729.67878419 -5668.25703949
entropy T*S EENTRO = 0.02305838
eigenvalues EBANDS = -576.00521548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38807407 eV
energy without entropy = -90.41113245 energy(sigma->0) = -90.39576020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7959210E-02 (-0.5347016E-02)
number of electron 50.0000070 magnetization
augmentation part 2.0389398 magnetization
Broyden mixing:
rms(total) = 0.35880E-01 rms(broyden)= 0.35863E-01
rms(prec ) = 0.63730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
1.9997 1.9997 0.9444 1.1392 1.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2836.20670486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27943956
PAW double counting = 5768.77903903 -5707.37177061
entropy T*S EENTRO = 0.02071234
eigenvalues EBANDS = -568.44096375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38011486 eV
energy without entropy = -90.40082720 energy(sigma->0) = -90.38701897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3684464E-02 (-0.1301132E-02)
number of electron 50.0000070 magnetization
augmentation part 2.0443980 magnetization
Broyden mixing:
rms(total) = 0.13935E-01 rms(broyden)= 0.13924E-01
rms(prec ) = 0.39071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5850 2.0857 1.0580 1.0580 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2837.29168939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22376999
PAW double counting = 5716.06594857 -5654.62397732
entropy T*S EENTRO = 0.02104348
eigenvalues EBANDS = -567.33902809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38379933 eV
energy without entropy = -90.40484281 energy(sigma->0) = -90.39081382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2094926E-02 (-0.6548069E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0434671 magnetization
Broyden mixing:
rms(total) = 0.13796E-01 rms(broyden)= 0.13792E-01
rms(prec ) = 0.26818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
2.6495 2.6495 0.9096 1.1510 1.1510 1.0528 1.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2841.16702489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35744378
PAW double counting = 5724.80169837 -5663.35556185
entropy T*S EENTRO = 0.01983912
eigenvalues EBANDS = -563.60242223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38589425 eV
energy without entropy = -90.40573338 energy(sigma->0) = -90.39250729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.3343553E-02 (-0.4250419E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0418854 magnetization
Broyden mixing:
rms(total) = 0.85250E-02 rms(broyden)= 0.85169E-02
rms(prec ) = 0.16730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.9881 2.4874 1.5088 0.9320 1.1443 1.1443 1.0285 1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2842.59807910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36641803
PAW double counting = 5711.33284612 -5649.87999119
entropy T*S EENTRO = 0.01824109
eigenvalues EBANDS = -562.18880619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38923781 eV
energy without entropy = -90.40747890 energy(sigma->0) = -90.39531817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3758697E-02 (-0.1674994E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0417129 magnetization
Broyden mixing:
rms(total) = 0.74185E-02 rms(broyden)= 0.74159E-02
rms(prec ) = 0.11822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
3.9808 2.4365 2.2622 1.1719 1.1719 0.9697 0.9169 0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2843.64505029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38645801
PAW double counting = 5715.00871229 -5653.55091319
entropy T*S EENTRO = 0.01733040
eigenvalues EBANDS = -561.16966715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39299650 eV
energy without entropy = -90.41032691 energy(sigma->0) = -90.39877330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1822345E-02 (-0.3274785E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0416141 magnetization
Broyden mixing:
rms(total) = 0.42964E-02 rms(broyden)= 0.42958E-02
rms(prec ) = 0.73569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
5.2948 2.7736 2.3483 1.0584 1.0584 1.1939 1.1939 0.9343 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.19187563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39381048
PAW double counting = 5712.44334332 -5650.98579872
entropy T*S EENTRO = 0.01708880
eigenvalues EBANDS = -560.63152053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39481885 eV
energy without entropy = -90.41190765 energy(sigma->0) = -90.40051512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2253440E-02 (-0.7530073E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0421056 magnetization
Broyden mixing:
rms(total) = 0.30691E-02 rms(broyden)= 0.30652E-02
rms(prec ) = 0.46078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7504
5.6772 2.7640 2.3666 1.0665 1.0665 1.1585 1.1585 1.1437 1.1437 0.9357
0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.26055010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38316876
PAW double counting = 5711.82842310 -5650.37041244
entropy T*S EENTRO = 0.01710069
eigenvalues EBANDS = -560.55493573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39707229 eV
energy without entropy = -90.41417297 energy(sigma->0) = -90.40277252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4857025E-03 (-0.7275590E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0421842 magnetization
Broyden mixing:
rms(total) = 0.21541E-02 rms(broyden)= 0.21539E-02
rms(prec ) = 0.33505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
5.9983 2.8133 2.4049 1.1593 1.1593 1.2097 1.2097 1.2210 1.2210 0.9366
0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.26060473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38181291
PAW double counting = 5711.79409295 -5650.33610631
entropy T*S EENTRO = 0.01691971
eigenvalues EBANDS = -560.55380596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39755799 eV
energy without entropy = -90.41447770 energy(sigma->0) = -90.40319789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) :-0.7314162E-03 (-0.2802066E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0419177 magnetization
Broyden mixing:
rms(total) = 0.19113E-02 rms(broyden)= 0.19088E-02
rms(prec ) = 0.26750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
6.5476 3.1366 2.4239 2.1780 1.0999 1.0999 1.1494 1.1494 0.9267 0.9819
0.9819 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.26367912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37978296
PAW double counting = 5712.64179690 -5651.18406756
entropy T*S EENTRO = 0.01664030
eigenvalues EBANDS = -560.54889631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39828941 eV
energy without entropy = -90.41492971 energy(sigma->0) = -90.40383617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2430803E-03 (-0.5903885E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0420033 magnetization
Broyden mixing:
rms(total) = 0.63168E-03 rms(broyden)= 0.63137E-03
rms(prec ) = 0.10301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8753
7.3301 3.7602 2.5831 2.2658 1.0890 1.0890 0.9852 0.9852 1.1384 1.1384
1.1991 0.9713 0.9333 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.22992610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37710090
PAW double counting = 5712.43377038 -5650.97602475
entropy T*S EENTRO = 0.01671156
eigenvalues EBANDS = -560.58029791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39853249 eV
energy without entropy = -90.41524405 energy(sigma->0) = -90.40410301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1187673E-03 (-0.2794913E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0420349 magnetization
Broyden mixing:
rms(total) = 0.39499E-03 rms(broyden)= 0.39423E-03
rms(prec ) = 0.65187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.4855 4.2179 2.6504 2.2647 1.6606 1.0423 1.0423 1.1821 1.1821 0.9680
0.9680 1.0026 0.9299 0.9299 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.22968764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37706660
PAW double counting = 5712.81042978 -5651.35265058
entropy T*S EENTRO = 0.01668561
eigenvalues EBANDS = -560.58062846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39865125 eV
energy without entropy = -90.41533687 energy(sigma->0) = -90.40421313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6984371E-04 (-0.5874831E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0420128 magnetization
Broyden mixing:
rms(total) = 0.26019E-03 rms(broyden)= 0.26008E-03
rms(prec ) = 0.44240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
7.9691 4.7090 2.7741 2.4311 2.2819 1.0641 1.0641 1.3459 0.9892 0.9892
1.1424 1.1424 0.9780 0.9780 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.22930888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37742212
PAW double counting = 5712.76650677 -5651.30877714
entropy T*S EENTRO = 0.01664240
eigenvalues EBANDS = -560.58133980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39872110 eV
energy without entropy = -90.41536350 energy(sigma->0) = -90.40426857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3884109E-04 (-0.9775628E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0420069 magnetization
Broyden mixing:
rms(total) = 0.19873E-03 rms(broyden)= 0.19848E-03
rms(prec ) = 0.29775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
8.0101 4.8237 2.7708 2.3566 2.1997 1.0541 1.0541 1.4277 1.0001 1.0001
1.1746 1.1746 1.0259 1.0259 0.8634 0.8683 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.21876951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37723986
PAW double counting = 5712.56744409 -5651.10969961
entropy T*S EENTRO = 0.01658260
eigenvalues EBANDS = -560.59169079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39875994 eV
energy without entropy = -90.41534254 energy(sigma->0) = -90.40428747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8851975E-05 (-0.3207760E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0420069 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92498223
-Hartree energ DENC = -2844.21587307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37700799
PAW double counting = 5712.50659272 -5651.04882533
entropy T*S EENTRO = 0.01657362
eigenvalues EBANDS = -560.59437816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39876879 eV
energy without entropy = -90.41534241 energy(sigma->0) = -90.40429333
--------------------------------------------------------------------------------------------------------
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 -79.6488 2 -79.5417 3 -79.6663 4 -79.6461 5 -93.0702
6 -93.0508 7 -93.0105 8 -92.6557 9 -39.6088 10 -39.6184
11 -39.5497 12 -39.5675 13 -39.7094 14 -39.6596 15 -39.6349
16 -39.5359 17 -39.5611 18 -44.0745
E-fermi : -5.7324 XC(G=0): -2.6623 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2278 2.00000
2 -23.9506 2.00000
3 -23.6227 2.00000
4 -23.3013 2.00000
5 -14.0734 2.00000
6 -13.2937 2.00000
7 -12.4722 2.00000
8 -11.5065 2.00000
9 -10.4382 2.00000
10 -9.9262 2.00000
11 -9.3945 2.00000
12 -9.1937 2.00000
13 -9.0063 2.00000
14 -8.7406 2.00000
15 -8.2064 2.00000
16 -8.0544 2.00000
17 -7.8237 2.00000
18 -7.5827 2.00000
19 -7.2401 2.00000
20 -6.8605 2.00000
21 -6.6498 2.00000
22 -6.3636 2.00008
23 -6.3348 2.00017
24 -6.1286 2.01697
25 -5.8924 1.98024
26 -0.0878 0.00000
27 0.2088 0.00000
28 0.5863 0.00000
29 0.6504 0.00000
30 0.7133 0.00000
31 1.1300 0.00000
32 1.4592 0.00000
33 1.5353 0.00000
34 1.6523 0.00000
35 1.6716 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -23.9512 2.00000
3 -23.6231 2.00000
4 -23.3017 2.00000
5 -14.0736 2.00000
6 -13.2941 2.00000
7 -12.4726 2.00000
8 -11.5071 2.00000
9 -10.4369 2.00000
10 -9.9276 2.00000
11 -9.3963 2.00000
12 -9.1935 2.00000
13 -9.0055 2.00000
14 -8.7415 2.00000
15 -8.2071 2.00000
16 -8.0547 2.00000
17 -7.8244 2.00000
18 -7.5827 2.00000
19 -7.2417 2.00000
20 -6.8621 2.00000
21 -6.6504 2.00000
22 -6.3659 2.00007
23 -6.3355 2.00017
24 -6.1253 2.01790
25 -5.8972 1.99192
26 0.0440 0.00000
27 0.2871 0.00000
28 0.5180 0.00000
29 0.6127 0.00000
30 0.7339 0.00000
31 0.9575 0.00000
32 1.2697 0.00000
33 1.4544 0.00000
34 1.6685 0.00000
35 1.7677 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -23.9512 2.00000
3 -23.6232 2.00000
4 -23.3017 2.00000
5 -14.0733 2.00000
6 -13.2940 2.00000
7 -12.4735 2.00000
8 -11.5071 2.00000
9 -10.4355 2.00000
10 -9.9274 2.00000
11 -9.3974 2.00000
12 -9.1959 2.00000
13 -9.0046 2.00000
14 -8.7385 2.00000
15 -8.2071 2.00000
16 -8.0579 2.00000
17 -7.8262 2.00000
18 -7.5847 2.00000
19 -7.2395 2.00000
20 -6.8641 2.00000
21 -6.6486 2.00000
22 -6.3639 2.00008
23 -6.3312 2.00019
24 -6.1317 2.01616
25 -5.8901 1.97418
26 -0.0537 0.00000
27 0.2741 0.00000
28 0.5026 0.00000
29 0.6647 0.00000
30 0.9173 0.00000
31 1.0409 0.00000
32 1.1080 0.00000
33 1.5760 0.00000
34 1.6032 0.00000
35 1.6969 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2284 2.00000
2 -23.9512 2.00000
3 -23.6231 2.00000
4 -23.3016 2.00000
5 -14.0737 2.00000
6 -13.2938 2.00000
7 -12.4728 2.00000
8 -11.5071 2.00000
9 -10.4382 2.00000
10 -9.9267 2.00000
11 -9.3954 2.00000
12 -9.1950 2.00000
13 -9.0049 2.00000
14 -8.7425 2.00000
15 -8.2044 2.00000
16 -8.0567 2.00000
17 -7.8241 2.00000
18 -7.5837 2.00000
19 -7.2425 2.00000
20 -6.8603 2.00000
21 -6.6492 2.00000
22 -6.3645 2.00007
23 -6.3359 2.00017
24 -6.1297 2.01669
25 -5.8932 1.98208
26 -0.0477 0.00000
27 0.2310 0.00000
28 0.5261 0.00000
29 0.6876 0.00000
30 0.7751 0.00000
31 1.0817 0.00000
32 1.2826 0.00000
33 1.5038 0.00000
34 1.5229 0.00000
35 1.7594 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -23.9511 2.00000
3 -23.6231 2.00000
4 -23.3017 2.00000
5 -14.0733 2.00000
6 -13.2939 2.00000
7 -12.4735 2.00000
8 -11.5074 2.00000
9 -10.4339 2.00000
10 -9.9284 2.00000
11 -9.3988 2.00000
12 -9.1951 2.00000
13 -9.0033 2.00000
14 -8.7390 2.00000
15 -8.2072 2.00000
16 -8.0578 2.00000
17 -7.8264 2.00000
18 -7.5840 2.00000
19 -7.2402 2.00000
20 -6.8649 2.00000
21 -6.6482 2.00000
22 -6.3648 2.00007
23 -6.3316 2.00019
24 -6.1275 2.01729
25 -5.8941 1.98442
26 0.0645 0.00000
27 0.3218 0.00000
28 0.5360 0.00000
29 0.6379 0.00000
30 0.8125 0.00000
31 1.0194 0.00000
32 1.1745 0.00000
33 1.3536 0.00000
34 1.4581 0.00000
35 1.6709 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2283 2.00000
2 -23.9510 2.00000
3 -23.6232 2.00000
4 -23.3017 2.00000
5 -14.0734 2.00000
6 -13.2937 2.00000
7 -12.4737 2.00000
8 -11.5071 2.00000
9 -10.4350 2.00000
10 -9.9275 2.00000
11 -9.3979 2.00000
12 -9.1967 2.00000
13 -9.0024 2.00000
14 -8.7400 2.00000
15 -8.2044 2.00000
16 -8.0598 2.00000
17 -7.8259 2.00000
18 -7.5850 2.00000
19 -7.2411 2.00000
20 -6.8632 2.00000
21 -6.6473 2.00000
22 -6.3641 2.00007
23 -6.3318 2.00019
24 -6.1319 2.01610
25 -5.8900 1.97387
26 -0.0458 0.00000
27 0.2761 0.00000
28 0.5912 0.00000
29 0.6867 0.00000
30 0.8419 0.00000
31 1.0475 0.00000
32 1.2610 0.00000
33 1.3750 0.00000
34 1.5470 0.00000
35 1.6468 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2283 2.00000
2 -23.9512 2.00000
3 -23.6231 2.00000
4 -23.3017 2.00000
5 -14.0737 2.00000
6 -13.2938 2.00000
7 -12.4729 2.00000
8 -11.5070 2.00000
9 -10.4366 2.00000
10 -9.9276 2.00000
11 -9.3966 2.00000
12 -9.1942 2.00000
13 -9.0037 2.00000
14 -8.7429 2.00000
15 -8.2045 2.00000
16 -8.0566 2.00000
17 -7.8242 2.00000
18 -7.5829 2.00000
19 -7.2433 2.00000
20 -6.8612 2.00000
21 -6.6492 2.00000
22 -6.3662 2.00007
23 -6.3360 2.00017
24 -6.1253 2.01789
25 -5.8972 1.99198
26 0.0452 0.00000
27 0.2947 0.00000
28 0.5749 0.00000
29 0.6460 0.00000
30 0.8072 0.00000
31 1.0355 0.00000
32 1.2323 0.00000
33 1.3641 0.00000
34 1.4717 0.00000
35 1.7034 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2278 2.00000
2 -23.9508 2.00000
3 -23.6227 2.00000
4 -23.3013 2.00000
5 -14.0733 2.00000
6 -13.2935 2.00000
7 -12.4735 2.00000
8 -11.5068 2.00000
9 -10.4332 2.00000
10 -9.9282 2.00000
11 -9.3989 2.00000
12 -9.1956 2.00000
13 -9.0011 2.00000
14 -8.7400 2.00000
15 -8.2041 2.00000
16 -8.0592 2.00000
17 -7.8258 2.00000
18 -7.5836 2.00000
19 -7.2414 2.00000
20 -6.8635 2.00000
21 -6.6465 2.00000
22 -6.3647 2.00007
23 -6.3316 2.00019
24 -6.1271 2.01739
25 -5.8935 1.98288
26 0.0587 0.00000
27 0.3179 0.00000
28 0.5634 0.00000
29 0.6761 0.00000
30 0.9087 0.00000
31 1.0858 0.00000
32 1.2096 0.00000
33 1.3614 0.00000
34 1.4011 0.00000
35 1.6700 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
13.676 -16.757 -0.030 -0.013 0.005 0.038 0.016 -0.006
-16.757 20.561 0.038 0.017 -0.007 -0.048 -0.021 0.008
-0.030 0.038 -10.240 0.027 -0.049 12.647 -0.035 0.066
-0.013 0.017 0.027 -10.249 0.068 -0.035 12.659 -0.091
0.005 -0.007 -0.049 0.068 -10.325 0.066 -0.091 12.761
0.038 -0.048 12.647 -0.035 0.066 -15.539 0.048 -0.089
0.016 -0.021 -0.035 12.659 -0.091 0.048 -15.555 0.122
-0.006 0.008 0.066 -0.091 12.761 -0.089 0.122 -15.692
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.104 0.045 -0.017 0.042 0.018 -0.007
0.583 0.140 0.097 0.042 -0.017 0.018 0.008 -0.003
0.104 0.097 2.282 -0.054 0.099 0.285 -0.036 0.067
0.045 0.042 -0.054 2.311 -0.137 -0.036 0.299 -0.093
-0.017 -0.017 0.099 -0.137 2.456 0.067 -0.093 0.401
0.042 0.018 0.285 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.093 0.401 0.019 -0.026 0.074
------------------------ 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 -85.08915 911.41610 45.59594 34.95221 -147.69313 -608.46783
Hartree 671.89438 1363.30635 809.01325 18.90542 -73.52328 -455.73516
E(xc) -204.20196 -203.58318 -204.28850 0.02467 -0.25669 -0.23808
Local -1168.52708 -2833.29899 -1439.92062 -55.98535 208.75375 1060.35539
n-local 15.58758 16.64716 16.93044 -0.49061 -0.09354 0.75211
augment 7.49460 6.76259 7.49699 0.26426 0.67840 -0.18181
Kinetic 752.42126 728.14315 754.48523 2.11701 12.42642 3.75744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8873019 -3.0737628 -3.1542215 -0.2123882 0.2919357 0.2420517
in kB -4.6259697 -4.9247130 -5.0536222 -0.3402835 0.4677328 0.3878098
external PRESSURE = -4.8681017 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
-----------------------------------------------------------------------------------------------
-.407E+02 0.157E+03 0.523E+02 0.428E+02 -.170E+03 -.576E+02 -.217E+01 0.123E+02 0.532E+01 -.123E-02 0.100E-03 0.765E-03
-.145E+02 -.409E+02 0.129E+03 -.160E+01 0.372E+02 -.139E+03 0.162E+02 0.353E+01 0.102E+02 -.125E-02 0.267E-03 -.238E-03
0.485E+02 0.833E+02 -.159E+03 -.424E+02 -.913E+02 0.176E+03 -.615E+01 0.793E+01 -.166E+02 -.122E-02 0.106E-02 0.818E-03
-.134E+02 -.162E+03 -.119E+02 0.517E+02 0.166E+03 0.169E+02 -.383E+02 -.461E+01 -.458E+01 -.215E-02 0.426E-04 0.113E-02
0.979E+02 0.145E+03 0.658E+01 -.100E+03 -.148E+03 -.696E+01 0.261E+01 0.264E+01 0.308E+00 -.178E-03 0.221E-05 0.172E-04
-.157E+03 0.633E+02 0.335E+02 0.161E+03 -.641E+02 -.337E+02 -.368E+01 0.902E+00 0.112E+00 -.110E-02 0.689E-03 0.601E-04
0.969E+02 -.558E+02 -.134E+03 -.991E+02 0.574E+02 0.136E+03 0.230E+01 -.134E+01 -.244E+01 -.102E-02 0.205E-03 0.106E-02
-.501E+02 -.141E+03 0.476E+02 0.510E+02 0.145E+03 -.476E+02 -.956E+00 -.333E+01 -.143E-01 -.718E-03 -.796E-03 0.743E-04
0.413E+01 0.459E+02 -.205E+02 -.380E+01 -.488E+02 0.220E+02 -.330E+00 0.287E+01 -.145E+01 -.136E-03 -.430E-04 0.951E-04
0.441E+02 0.157E+02 0.274E+02 -.467E+02 -.157E+02 -.294E+02 0.251E+01 -.403E-01 0.192E+01 -.134E-04 0.788E-04 0.121E-03
-.292E+02 0.284E+02 0.358E+02 0.304E+02 -.300E+02 -.381E+02 -.119E+01 0.170E+01 0.239E+01 -.839E-04 0.696E-04 -.304E-04
-.447E+02 0.115E+01 -.268E+02 0.467E+02 -.647E+00 0.290E+02 -.207E+01 -.514E+00 -.225E+01 0.283E-04 0.898E-04 0.167E-03
0.497E+02 -.817E+01 -.127E+02 -.529E+02 0.836E+01 0.127E+02 0.314E+01 -.221E+00 0.335E-01 0.136E-03 0.513E-04 0.799E-04
-.651E+01 -.148E+02 -.474E+02 0.784E+01 0.156E+02 0.504E+02 -.127E+01 -.726E+00 -.292E+01 -.179E-03 0.260E-04 -.452E-04
0.238E+02 -.301E+02 0.207E+02 -.264E+02 0.315E+02 -.215E+02 0.259E+01 -.146E+01 0.792E+00 -.196E-03 -.577E-04 -.423E-05
-.293E+02 -.183E+02 0.300E+02 0.313E+02 0.188E+02 -.321E+02 -.207E+01 -.520E+00 0.218E+01 -.565E-04 -.745E-04 -.820E-04
-.239E+02 -.281E+02 -.239E+02 0.250E+02 0.292E+02 0.266E+02 -.977E+00 -.107E+01 -.274E+01 -.948E-04 -.260E-04 0.129E-03
0.687E+02 -.554E+02 0.577E+02 -.744E+02 0.591E+02 -.634E+02 0.548E+01 -.358E+01 0.539E+01 -.648E-03 0.232E-03 -.245E-03
-----------------------------------------------------------------------------------------------
0.244E+02 -.145E+02 0.432E+01 -.711E-13 -.497E-13 0.284E-13 -.244E+02 0.145E+02 -.433E+01 -.101E-01 0.191E-02 0.387E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59233 2.63293 4.93271 -0.076501 -0.024167 -0.004870
5.30247 4.93708 3.71443 0.060162 -0.084037 0.020877
3.07029 3.50154 6.99562 0.005845 -0.040819 0.028220
3.22893 6.11869 6.22373 0.040266 -0.311926 0.418624
3.24337 2.36843 5.82335 0.107295 -0.043906 -0.068263
5.83073 3.50077 4.31394 0.059349 0.092747 -0.053744
2.60727 5.03558 7.33530 0.133312 0.322787 -0.241981
5.60055 6.56058 3.63079 -0.004528 -0.001971 -0.030344
3.39028 1.05176 6.48654 0.001107 -0.047963 0.041949
2.06186 2.39477 4.92154 -0.047237 0.024771 -0.056753
6.39962 2.70106 3.19177 0.001381 0.041231 0.065962
6.83669 3.75378 5.39393 -0.050143 -0.011420 -0.076078
1.12452 5.14162 7.30914 -0.114979 -0.032059 0.013379
3.17847 5.36266 8.65599 0.056805 0.034211 0.118327
4.33619 7.26103 3.25409 0.009946 -0.048224 0.028391
6.62209 6.81580 2.56277 -0.049919 0.004017 0.093609
6.09032 7.07837 4.94370 0.029332 -0.007825 -0.058176
2.58486 6.50873 5.62123 -0.161492 0.134552 -0.239129
-----------------------------------------------------------------------------------
total drift: 0.012255 -0.014415 -0.004026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3987687917 eV
energy without entropy= -90.4153424114 energy(sigma->0) = -90.40429333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.235 2.970 0.005 4.209
3 1.237 2.977 0.005 4.219
4 1.246 2.941 0.011 4.198
5 0.671 0.960 0.311 1.942
6 0.668 0.955 0.310 1.933
7 0.676 0.963 0.297 1.935
8 0.686 0.973 0.200 1.859
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.667
User time (sec): 159.831
System time (sec): 0.836
Elapsed time (sec): 160.864
Maximum memory used (kb): 887896.
Average memory used (kb): N/A
Minor page faults: 172247
Major page faults: 0
Voluntary context switches: 3333