./iterations/neb0_image05_iter20_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 21:23:45
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 0.469 0.226 0.483- 6 1.65 5 1.65
2 0.550 0.468 0.389- 6 1.68 8 1.70
3 0.332 0.370 0.667- 7 1.66 5 1.66
4 0.334 0.637 0.570- 18 1.09 7 1.71
5 0.332 0.233 0.574- 9 1.50 10 1.51 1 1.65 3 1.66
6 0.601 0.315 0.438- 11 1.51 12 1.51 1 1.65 2 1.68
7 0.282 0.527 0.691- 14 1.54 13 1.54 3 1.66 4 1.71
8 0.509 0.631 0.415- 16 1.46 17 1.49 2 1.70
9 0.331 0.112 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.51
11 0.667 0.238 0.327- 6 1.51
12 0.695 0.328 0.555- 6 1.51
13 0.130 0.513 0.707- 7 1.54
14 0.342 0.554 0.830- 7 1.54
15 0.357 0.784 0.405-
16 0.548 0.688 0.285- 8 1.46
17 0.589 0.679 0.532- 8 1.49
18 0.328 0.736 0.523- 4 1.09
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)
0.469470760 0.226263200 0.482752550
0.550280140 0.468176250 0.388618750
0.331734300 0.370117450 0.666883350
0.333538640 0.637165110 0.569980160
0.331640840 0.232724590 0.573722030
0.600999780 0.315425670 0.438369240
0.282399620 0.526816300 0.690658670
0.509190880 0.631458450 0.414873630
0.330707390 0.112184580 0.663285810
0.214683260 0.233213350 0.478875810
0.666730480 0.238474780 0.326900110
0.695284440 0.327970350 0.555157370
0.129685620 0.512716720 0.706537190
0.341898540 0.554052060 0.829687950
0.356870610 0.783957610 0.405071880
0.547983260 0.687714290 0.285460070
0.589379150 0.678586960 0.531682380
0.327608410 0.735500230 0.522541050
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)
0.46947076 0.22626320 0.48275255
0.55028014 0.46817625 0.38861875
0.33173430 0.37011745 0.66688335
0.33353864 0.63716511 0.56998016
0.33164084 0.23272459 0.57372203
0.60099978 0.31542567 0.43836924
0.28239962 0.52681630 0.69065867
0.50919088 0.63145845 0.41487363
0.33070739 0.11218458 0.66328581
0.21468326 0.23321335 0.47887581
0.66673048 0.23847478 0.32690011
0.69528444 0.32797035 0.55515737
0.12968562 0.51271672 0.70653719
0.34189854 0.55405206 0.82968795
0.35687061 0.78395761 0.40507188
0.54798326 0.68771429 0.28546007
0.58937915 0.67858696 0.53168238
0.32760841 0.73550023 0.52254105
position of ions in cartesian coordinates (Angst):
4.69470760 2.26263200 4.82752550
5.50280140 4.68176250 3.88618750
3.31734300 3.70117450 6.66883350
3.33538640 6.37165110 5.69980160
3.31640840 2.32724590 5.73722030
6.00999780 3.15425670 4.38369240
2.82399620 5.26816300 6.90658670
5.09190880 6.31458450 4.14873630
3.30707390 1.12184580 6.63285810
2.14683260 2.33213350 4.78875810
6.66730480 2.38474780 3.26900110
6.95284440 3.27970350 5.55157370
1.29685620 5.12716720 7.06537190
3.41898540 5.54052060 8.29687950
3.56870610 7.83957610 4.05071880
5.47983260 6.87714290 2.85460070
5.89379150 6.78586960 5.31682380
3.27608410 7.35500230 5.22541050
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4057 (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) : 0.3594759E+03 (-0.1423446E+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 = 940.00866574
-Hartree energ DENC = -2750.57287958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38737450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00514550
eigenvalues EBANDS = -262.06692980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.47590334 eV
energy without entropy = 359.48104885 energy(sigma->0) = 359.47761851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3546454E+03 (-0.3426983E+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 = 940.00866574
-Hartree energ DENC = -2750.57287958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38737450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00951730
eigenvalues EBANDS = -616.72694749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.83054845 eV
energy without entropy = 4.82103115 energy(sigma->0) = 4.82737602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9674776E+02 (-0.9622683E+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 = 940.00866574
-Hartree energ DENC = -2750.57287958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38737450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01216947
eigenvalues EBANDS = -713.47736167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.91721355 eV
energy without entropy = -91.92938302 energy(sigma->0) = -91.92127004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4794088E+01 (-0.4775786E+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 = 940.00866574
-Hartree energ DENC = -2750.57287958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38737450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160010
eigenvalues EBANDS = -718.27088033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71130159 eV
energy without entropy = -96.72290169 energy(sigma->0) = -96.71516829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1043199E+00 (-0.1042646E+00)
number of electron 50.0000090 magnetization
augmentation part 2.6487368 magnetization
Broyden mixing:
rms(total) = 0.21003E+01 rms(broyden)= 0.20993E+01
rms(prec ) = 0.26136E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2750.57287958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38737450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159936
eigenvalues EBANDS = -718.37519946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81562146 eV
energy without entropy = -96.82722082 energy(sigma->0) = -96.81948791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8090674E+01 (-0.3065011E+01)
number of electron 50.0000073 magnetization
augmentation part 2.0462249 magnetization
Broyden mixing:
rms(total) = 0.10835E+01 rms(broyden)= 0.10831E+01
rms(prec ) = 0.12109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2847.62503478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.80812054
PAW double counting = 2925.57742520 -2863.80424041
entropy T*S EENTRO = 0.01163350
eigenvalues EBANDS = -618.33666812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.72494713 eV
energy without entropy = -88.73658063 energy(sigma->0) = -88.72882496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6889334E+00 (-0.1547553E+00)
number of electron 50.0000072 magnetization
augmentation part 1.9813622 magnetization
Broyden mixing:
rms(total) = 0.46854E+00 rms(broyden)= 0.46849E+00
rms(prec ) = 0.57203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
1.0825 1.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2865.03500010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.35068272
PAW double counting = 4195.27964070 -4133.49978006
entropy T*S EENTRO = 0.01163365
eigenvalues EBANDS = -601.78700758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.03601375 eV
energy without entropy = -88.04764739 energy(sigma->0) = -88.03989163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3356226E+00 (-0.6668813E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0046614 magnetization
Broyden mixing:
rms(total) = 0.16795E+00 rms(broyden)= 0.16793E+00
rms(prec ) = 0.22614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
2.1157 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2879.14090238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.53363474
PAW double counting = 4815.96308004 -4754.16113116
entropy T*S EENTRO = 0.01163178
eigenvalues EBANDS = -588.55052107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.70039112 eV
energy without entropy = -87.71202290 energy(sigma->0) = -87.70426838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7587375E-01 (-0.1434687E-01)
number of electron 50.0000073 magnetization
augmentation part 1.9963050 magnetization
Broyden mixing:
rms(total) = 0.49715E-01 rms(broyden)= 0.49686E-01
rms(prec ) = 0.87475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
2.2716 1.0030 1.0030 1.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2894.57457207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.48423083
PAW double counting = 5026.24587739 -4964.50837753
entropy T*S EENTRO = 0.01163674
eigenvalues EBANDS = -573.92712967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.62451737 eV
energy without entropy = -87.63615411 energy(sigma->0) = -87.62839629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7569790E-02 (-0.1890203E-02)
number of electron 50.0000073 magnetization
augmentation part 1.9938236 magnetization
Broyden mixing:
rms(total) = 0.29643E-01 rms(broyden)= 0.29638E-01
rms(prec ) = 0.58826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.1586 2.1586 0.9667 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2899.46048140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69898751
PAW double counting = 5042.92802556 -4981.19136538
entropy T*S EENTRO = 0.01163938
eigenvalues EBANDS = -569.24757020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.61694758 eV
energy without entropy = -87.62858696 energy(sigma->0) = -87.62082738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1798702E-02 (-0.1801564E-02)
number of electron 50.0000073 magnetization
augmentation part 1.9985079 magnetization
Broyden mixing:
rms(total) = 0.18972E-01 rms(broyden)= 0.18957E-01
rms(prec ) = 0.38139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
2.4488 2.0485 1.0310 1.0310 0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2903.20040132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78631513
PAW double counting = 5005.17312795 -4943.41621178
entropy T*S EENTRO = 0.01164115
eigenvalues EBANDS = -565.61703435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.61874628 eV
energy without entropy = -87.63038744 energy(sigma->0) = -87.62262667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1473059E-02 (-0.3778469E-03)
number of electron 50.0000073 magnetization
augmentation part 1.9947985 magnetization
Broyden mixing:
rms(total) = 0.10526E-01 rms(broyden)= 0.10522E-01
rms(prec ) = 0.25718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.5846 2.5846 0.9558 1.1594 1.1594 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2905.27356152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85679352
PAW double counting = 5011.43705190 -4949.68229614
entropy T*S EENTRO = 0.01164112
eigenvalues EBANDS = -563.61366517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.62021934 eV
energy without entropy = -87.63186047 energy(sigma->0) = -87.62409972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4346493E-02 (-0.4130056E-03)
number of electron 50.0000073 magnetization
augmentation part 1.9976981 magnetization
Broyden mixing:
rms(total) = 0.10640E-01 rms(broyden)= 0.10634E-01
rms(prec ) = 0.17432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
3.1791 2.5870 1.8153 0.9171 1.0575 1.0575 0.9964 0.9964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2907.08462250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86399617
PAW double counting = 4991.12261310 -4929.35051101
entropy T*S EENTRO = 0.01164041
eigenvalues EBANDS = -561.83149893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.62456584 eV
energy without entropy = -87.63620624 energy(sigma->0) = -87.62844597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.2503739E-02 (-0.1239364E-03)
number of electron 50.0000073 magnetization
augmentation part 1.9948843 magnetization
Broyden mixing:
rms(total) = 0.51191E-02 rms(broyden)= 0.51160E-02
rms(prec ) = 0.92782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
4.0008 2.6934 1.9681 1.0930 1.0930 1.0874 0.9435 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2908.43876427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89822336
PAW double counting = 4997.96185355 -4936.19332143
entropy T*S EENTRO = 0.01164118
eigenvalues EBANDS = -560.51051890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.62706957 eV
energy without entropy = -87.63871076 energy(sigma->0) = -87.63094997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2315580E-02 (-0.1173784E-03)
number of electron 50.0000073 magnetization
augmentation part 1.9954096 magnetization
Broyden mixing:
rms(total) = 0.57638E-02 rms(broyden)= 0.57602E-02
rms(prec ) = 0.80902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7001
4.7095 2.6909 2.2653 1.3395 1.0291 1.0291 0.9332 1.0119 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2908.86724144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89446244
PAW double counting = 4996.13856452 -4934.36815474
entropy T*S EENTRO = 0.01164155
eigenvalues EBANDS = -560.08247442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.62938515 eV
energy without entropy = -87.64102670 energy(sigma->0) = -87.63326567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.1213162E-02 (-0.3672086E-04)
number of electron 50.0000073 magnetization
augmentation part 1.9956301 magnetization
Broyden mixing:
rms(total) = 0.29613E-02 rms(broyden)= 0.29603E-02
rms(prec ) = 0.42710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
5.3848 2.5519 2.4560 1.3887 1.0221 1.0221 1.0319 1.0319 0.8595 0.9401
0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.04503808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89549370
PAW double counting = 4997.04207787 -4935.27175945
entropy T*S EENTRO = 0.01164133
eigenvalues EBANDS = -559.90683062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63059832 eV
energy without entropy = -87.64223965 energy(sigma->0) = -87.63447876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3996332E-03 (-0.1577091E-04)
number of electron 50.0000073 magnetization
augmentation part 1.9955164 magnetization
Broyden mixing:
rms(total) = 0.15121E-02 rms(broyden)= 0.15101E-02
rms(prec ) = 0.25917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7687
6.2191 2.7416 2.5351 1.7402 0.9328 0.9328 1.0389 1.0389 1.0389 1.0389
0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.07121221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89455033
PAW double counting = 4997.71811280 -4935.94790675
entropy T*S EENTRO = 0.01164126
eigenvalues EBANDS = -559.88000030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63099795 eV
energy without entropy = -87.64263921 energy(sigma->0) = -87.63487837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.6805123E-03 (-0.7991191E-05)
number of electron 50.0000073 magnetization
augmentation part 1.9958682 magnetization
Broyden mixing:
rms(total) = 0.77430E-03 rms(broyden)= 0.77333E-03
rms(prec ) = 0.13812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
6.8788 3.0412 2.5481 2.0481 1.3147 0.9937 0.9937 1.0160 1.0160 1.0380
1.0380 0.8869 0.8341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.02526579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88879895
PAW double counting = 4996.90631838 -4935.13538245
entropy T*S EENTRO = 0.01164124
eigenvalues EBANDS = -559.92160572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63167846 eV
energy without entropy = -87.64331970 energy(sigma->0) = -87.63555888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3309347E-03 (-0.2917085E-05)
number of electron 50.0000073 magnetization
augmentation part 1.9958282 magnetization
Broyden mixing:
rms(total) = 0.67385E-03 rms(broyden)= 0.67371E-03
rms(prec ) = 0.96971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
7.2329 3.4531 2.5624 2.3986 1.6126 0.9607 0.9607 1.0690 1.0690 1.0227
1.0227 0.9181 0.8933 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.02197092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88768837
PAW double counting = 4997.10370867 -4935.33284071
entropy T*S EENTRO = 0.01164125
eigenvalues EBANDS = -559.92405299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63200940 eV
energy without entropy = -87.64365065 energy(sigma->0) = -87.63588982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1410205E-03 (-0.1306187E-05)
number of electron 50.0000073 magnetization
augmentation part 1.9957311 magnetization
Broyden mixing:
rms(total) = 0.22922E-03 rms(broyden)= 0.22894E-03
rms(prec ) = 0.37212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
7.4825 4.1533 2.5189 2.5189 1.9629 1.4078 0.9778 0.9778 1.0641 1.0641
1.0236 1.0236 0.9221 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.02009250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88779044
PAW double counting = 4997.66994096 -4935.89919488
entropy T*S EENTRO = 0.01164124
eigenvalues EBANDS = -559.92605262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63215042 eV
energy without entropy = -87.64379166 energy(sigma->0) = -87.63603083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.5556149E-04 (-0.1214350E-05)
number of electron 50.0000073 magnetization
augmentation part 1.9956840 magnetization
Broyden mixing:
rms(total) = 0.46033E-03 rms(broyden)= 0.46014E-03
rms(prec ) = 0.58449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9129
7.6846 4.5091 2.5708 2.5708 1.8683 1.5390 0.9725 0.9725 1.0852 1.0852
1.0107 1.0107 0.9700 0.9700 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.01781640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88798124
PAW double counting = 4997.75052096 -4935.97990479
entropy T*S EENTRO = 0.01164123
eigenvalues EBANDS = -559.92844516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63220598 eV
energy without entropy = -87.64384721 energy(sigma->0) = -87.63608639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1117539E-04 (-0.1917444E-06)
number of electron 50.0000073 magnetization
augmentation part 1.9956944 magnetization
Broyden mixing:
rms(total) = 0.27585E-03 rms(broyden)= 0.27583E-03
rms(prec ) = 0.35192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
7.7327 4.6345 2.6152 2.6152 1.9598 1.6017 0.9948 0.9948 1.2639 1.2639
1.0356 1.0356 1.0278 1.0278 0.9272 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.01525599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88786655
PAW double counting = 4997.51668343 -4935.74606936
entropy T*S EENTRO = 0.01164124
eigenvalues EBANDS = -559.93089995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63221715 eV
energy without entropy = -87.64385840 energy(sigma->0) = -87.63609757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.8005591E-05 (-0.4685527E-06)
number of electron 50.0000073 magnetization
augmentation part 1.9956944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.00866574
-Hartree energ DENC = -2909.01543612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88783853
PAW double counting = 4997.29684862 -4935.52619657
entropy T*S EENTRO = 0.01164126
eigenvalues EBANDS = -559.93073781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63222516 eV
energy without entropy = -87.64386642 energy(sigma->0) = -87.63610558
--------------------------------------------------------------------------------------------------------
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 -79.6376 2 -79.8260 3 -79.7611 4 -79.9645 5 -93.2378
6 -93.3521 7 -93.4439 8 -93.8929 9 -39.6982 10 -39.6332
11 -39.7807 12 -39.6936 13 -39.5070 14 -39.4252 15 -38.3430
16 -40.0106 17 -39.9819 18 -42.2735
E-fermi : -4.8923 XC(G=0): -2.6618 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0926 2.00000
2 -23.7193 2.00000
3 -23.5358 2.00000
4 -23.2409 2.00000
5 -14.1571 2.00000
6 -13.4050 2.00000
7 -12.9464 2.00000
8 -11.5754 2.00000
9 -10.4928 2.00000
10 -9.9015 2.00000
11 -9.3607 2.00000
12 -9.1442 2.00000
13 -9.0232 2.00000
14 -8.7626 2.00000
15 -8.3610 2.00000
16 -8.1712 2.00000
17 -7.9697 2.00000
18 -7.4487 2.00000
19 -7.2382 2.00000
20 -7.0991 2.00000
21 -6.9207 2.00000
22 -6.3353 2.00000
23 -6.1084 2.00000
24 -5.8877 2.00000
25 -5.0545 1.98545
26 -1.7529 -0.00000
27 -0.0455 -0.00000
28 0.3697 -0.00000
29 0.4924 0.00000
30 0.5469 0.00000
31 0.7281 0.00000
32 1.1938 0.00000
33 1.3973 0.00000
34 1.5809 0.00000
35 1.6355 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.0929 2.00000
2 -23.7199 2.00000
3 -23.5363 2.00000
4 -23.2414 2.00000
5 -14.1573 2.00000
6 -13.4054 2.00000
7 -12.9467 2.00000
8 -11.5760 2.00000
9 -10.4915 2.00000
10 -9.9021 2.00000
11 -9.3632 2.00000
12 -9.1443 2.00000
13 -9.0230 2.00000
14 -8.7623 2.00000
15 -8.3614 2.00000
16 -8.1718 2.00000
17 -7.9713 2.00000
18 -7.4497 2.00000
19 -7.2388 2.00000
20 -7.1003 2.00000
21 -6.9220 2.00000
22 -6.3353 2.00000
23 -6.1038 2.00000
24 -5.8958 2.00000
25 -5.0553 1.98744
26 -1.7490 -0.00000
27 0.0395 -0.00000
28 0.4227 -0.00000
29 0.5011 0.00000
30 0.5955 0.00000
31 0.7556 0.00000
32 0.8941 0.00000
33 1.3613 0.00000
34 1.4119 0.00000
35 1.6456 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.0930 2.00000
2 -23.7198 2.00000
3 -23.5363 2.00000
4 -23.2415 2.00000
5 -14.1557 2.00000
6 -13.4058 2.00000
7 -12.9502 2.00000
8 -11.5745 2.00000
9 -10.4888 2.00000
10 -9.8983 2.00000
11 -9.3612 2.00000
12 -9.1548 2.00000
13 -9.0223 2.00000
14 -8.7667 2.00000
15 -8.3613 2.00000
16 -8.1776 2.00000
17 -7.9677 2.00000
18 -7.4492 2.00000
19 -7.2291 2.00000
20 -7.0981 2.00000
21 -6.9174 2.00000
22 -6.3349 2.00000
23 -6.1090 2.00000
24 -5.8875 2.00000
25 -5.0679 2.01481
26 -1.7421 -0.00000
27 -0.0596 -0.00000
28 0.3899 -0.00000
29 0.4463 0.00000
30 0.6111 0.00000
31 0.9919 0.00000
32 1.0788 0.00000
33 1.1632 0.00000
34 1.4635 0.00000
35 1.5091 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.0931 2.00000
2 -23.7197 2.00000
3 -23.5364 2.00000
4 -23.2413 2.00000
5 -14.1574 2.00000
6 -13.4052 2.00000
7 -12.9467 2.00000
8 -11.5760 2.00000
9 -10.4927 2.00000
10 -9.9017 2.00000
11 -9.3613 2.00000
12 -9.1445 2.00000
13 -9.0240 2.00000
14 -8.7635 2.00000
15 -8.3600 2.00000
16 -8.1731 2.00000
17 -7.9707 2.00000
18 -7.4497 2.00000
19 -7.2386 2.00000
20 -7.1003 2.00000
21 -6.9203 2.00000
22 -6.3363 2.00000
23 -6.1093 2.00000
24 -5.8896 2.00000
25 -5.0543 1.98497
26 -1.7531 -0.00000
27 0.0097 -0.00000
28 0.4010 -0.00000
29 0.4821 0.00000
30 0.7078 0.00000
31 0.7891 0.00000
32 0.8780 0.00000
33 1.2389 0.00000
34 1.5070 0.00000
35 1.6245 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.0929 2.00000
2 -23.7198 2.00000
3 -23.5363 2.00000
4 -23.2414 2.00000
5 -14.1558 2.00000
6 -13.4058 2.00000
7 -12.9503 2.00000
8 -11.5746 2.00000
9 -10.4874 2.00000
10 -9.8983 2.00000
11 -9.3633 2.00000
12 -9.1544 2.00000
13 -9.0216 2.00000
14 -8.7659 2.00000
15 -8.3611 2.00000
16 -8.1775 2.00000
17 -7.9689 2.00000
18 -7.4491 2.00000
19 -7.2290 2.00000
20 -7.0982 2.00000
21 -6.9180 2.00000
22 -6.3341 2.00000
23 -6.1039 2.00000
24 -5.8949 2.00000
25 -5.0682 2.01539
26 -1.7390 -0.00000
27 0.0059 -0.00000
28 0.4527 0.00000
29 0.5345 0.00000
30 0.6975 0.00000
31 0.8368 0.00000
32 0.9887 0.00000
33 1.2058 0.00000
34 1.3255 0.00000
35 1.4417 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.0929 2.00000
2 -23.7196 2.00000
3 -23.5365 2.00000
4 -23.2416 2.00000
5 -14.1558 2.00000
6 -13.4057 2.00000
7 -12.9503 2.00000
8 -11.5746 2.00000
9 -10.4886 2.00000
10 -9.8981 2.00000
11 -9.3614 2.00000
12 -9.1545 2.00000
13 -9.0226 2.00000
14 -8.7673 2.00000
15 -8.3595 2.00000
16 -8.1789 2.00000
17 -7.9679 2.00000
18 -7.4492 2.00000
19 -7.2289 2.00000
20 -7.0983 2.00000
21 -6.9163 2.00000
22 -6.3351 2.00000
23 -6.1090 2.00000
24 -5.8888 2.00000
25 -5.0670 2.01302
26 -1.7428 -0.00000
27 -0.0368 -0.00000
28 0.4159 -0.00000
29 0.5430 0.00000
30 0.7857 0.00000
31 0.8840 0.00000
32 0.9370 0.00000
33 1.1958 0.00000
34 1.3043 0.00000
35 1.4893 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.0930 2.00000
2 -23.7197 2.00000
3 -23.5363 2.00000
4 -23.2415 2.00000
5 -14.1574 2.00000
6 -13.4053 2.00000
7 -12.9468 2.00000
8 -11.5759 2.00000
9 -10.4913 2.00000
10 -9.9019 2.00000
11 -9.3634 2.00000
12 -9.1443 2.00000
13 -9.0232 2.00000
14 -8.7628 2.00000
15 -8.3598 2.00000
16 -8.1730 2.00000
17 -7.9714 2.00000
18 -7.4501 2.00000
19 -7.2384 2.00000
20 -7.1007 2.00000
21 -6.9208 2.00000
22 -6.3353 2.00000
23 -6.1040 2.00000
24 -5.8971 2.00000
25 -5.0546 1.98584
26 -1.7493 -0.00000
27 0.0594 -0.00000
28 0.4312 0.00000
29 0.5440 0.00000
30 0.7299 0.00000
31 0.7796 0.00000
32 1.0481 0.00000
33 1.2145 0.00000
34 1.2985 0.00000
35 1.4249 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.0925 2.00000
2 -23.7195 2.00000
3 -23.5359 2.00000
4 -23.2411 2.00000
5 -14.1556 2.00000
6 -13.4055 2.00000
7 -12.9500 2.00000
8 -11.5743 2.00000
9 -10.4869 2.00000
10 -9.8979 2.00000
11 -9.3631 2.00000
12 -9.1540 2.00000
13 -9.0216 2.00000
14 -8.7661 2.00000
15 -8.3592 2.00000
16 -8.1785 2.00000
17 -7.9686 2.00000
18 -7.4489 2.00000
19 -7.2282 2.00000
20 -7.0979 2.00000
21 -6.9162 2.00000
22 -6.3335 2.00000
23 -6.1036 2.00000
24 -5.8956 2.00000
25 -5.0670 2.01308
26 -1.7396 -0.00000
27 0.0166 -0.00000
28 0.4715 0.00000
29 0.5588 0.00000
30 0.7692 0.00000
31 0.9689 0.00000
32 1.0894 0.00000
33 1.2103 0.00000
34 1.2384 0.00000
35 1.4373 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
13.671 -16.750 -0.045 -0.022 0.002 0.057 0.028 -0.003
-16.750 20.553 0.057 0.028 -0.003 -0.072 -0.036 0.004
-0.045 0.057 -10.241 0.011 -0.037 12.649 -0.015 0.049
-0.022 0.028 0.011 -10.244 0.062 -0.015 12.654 -0.082
0.002 -0.003 -0.037 0.062 -10.334 0.049 -0.082 12.774
0.057 -0.072 12.649 -0.015 0.049 -15.543 0.020 -0.066
0.028 -0.036 -0.015 12.654 -0.082 0.020 -15.549 0.111
-0.003 0.004 0.049 -0.082 12.774 -0.066 0.111 -15.710
total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.156 0.074 -0.008 0.063 0.030 -0.003
0.565 0.138 0.147 0.072 -0.007 0.029 0.014 -0.002
0.156 0.147 2.260 -0.023 0.069 0.278 -0.015 0.050
0.074 0.072 -0.023 2.284 -0.117 -0.015 0.286 -0.084
-0.008 -0.007 0.069 -0.117 2.443 0.050 -0.085 0.406
0.063 0.029 0.278 -0.015 0.050 0.039 -0.005 0.014
0.030 0.014 -0.015 0.286 -0.085 -0.005 0.042 -0.024
-0.003 -0.002 0.050 -0.084 0.406 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -73.13907 1222.34656 -209.20092 -98.21097 -87.47013 -651.62716
Hartree 693.56585 1615.61377 599.84074 -61.78840 -47.56829 -451.44949
E(xc) -202.21895 -201.17731 -202.36926 -0.20480 -0.31531 -0.61502
Local -1204.62469 -3383.63805 -982.90506 155.99578 128.85787 1086.29694
n-local 12.21491 15.31743 17.69556 -0.20658 0.00657 1.12061
augment 7.84986 5.73160 7.59206 0.46725 0.29195 0.57743
Kinetic 750.58292 705.08784 754.86767 7.48103 6.79512 16.12079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2361272 -13.1851082 -6.9461438 3.5332987 0.5977826 0.4241060
in kB -13.1957363 -21.1248814 -11.1289541 5.6609710 0.9577538 0.6794930
external PRESSURE = -15.1498573 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.183E+03 0.630E+02 0.328E+02 -.202E+03 -.721E+02 -.921E+00 0.186E+02 0.920E+01 0.225E-03 -.559E-03 -.320E-03
-.799E+02 -.401E+02 0.142E+03 0.801E+02 0.400E+02 -.157E+03 -.892E+00 0.604E+00 0.158E+02 0.266E-03 -.137E-03 0.609E-04
0.431E+02 0.512E+02 -.156E+03 -.342E+02 -.554E+02 0.171E+03 -.881E+01 0.432E+01 -.156E+02 -.161E-03 -.262E-04 0.285E-03
0.666E+02 -.121E+03 -.148E+02 -.594E+02 0.118E+03 0.604E+01 -.708E+01 0.151E+01 0.923E+01 -.272E-03 -.820E-04 0.942E-03
0.116E+03 0.133E+03 -.175E+02 -.119E+03 -.135E+03 0.168E+02 0.243E+01 0.248E+01 0.577E+00 0.669E-03 -.145E-03 -.364E-03
-.166E+03 0.597E+02 0.356E+02 0.169E+03 -.624E+02 -.341E+02 -.346E+01 0.309E+01 -.143E+01 -.495E-03 -.104E-02 0.386E-03
0.952E+02 -.681E+02 -.123E+03 -.983E+02 0.667E+02 0.129E+03 0.268E+01 0.133E+01 -.523E+01 -.169E-03 -.515E-03 0.621E-03
-.162E+02 -.127E+03 0.511E+02 0.288E+02 0.132E+03 -.540E+02 -.127E+02 -.477E+01 0.336E+01 0.194E-03 0.712E-03 -.223E-03
0.994E+01 0.400E+02 -.289E+02 -.997E+01 -.422E+02 0.306E+02 0.467E-02 0.252E+01 -.184E+01 -.169E-04 -.514E-04 -.265E-04
0.445E+02 0.146E+02 0.264E+02 -.467E+02 -.146E+02 -.281E+02 0.237E+01 0.107E-01 0.196E+01 0.846E-05 -.587E-04 0.198E-04
-.314E+02 0.256E+02 0.350E+02 0.326E+02 -.268E+02 -.371E+02 -.135E+01 0.165E+01 0.227E+01 -.974E-05 -.523E-04 0.132E-04
-.434E+02 0.481E+01 -.290E+02 0.451E+02 -.447E+01 0.311E+02 -.192E+01 -.220E+00 -.239E+01 0.422E-05 -.194E-04 0.439E-05
0.482E+02 -.424E+01 -.162E+02 -.503E+02 0.437E+01 0.162E+02 0.282E+01 0.355E+00 -.367E+00 -.178E-04 0.259E-05 0.457E-04
-.654E+01 -.146E+02 -.480E+02 0.747E+01 0.153E+02 0.499E+02 -.110E+01 -.415E+00 -.266E+01 -.799E-05 0.338E-04 0.135E-04
0.120E+02 -.297E+02 0.259E+02 -.114E+02 0.295E+02 -.263E+02 0.341E+00 -.785E+00 0.787E+00 0.534E-04 0.137E-03 -.795E-04
-.143E+02 -.266E+02 0.398E+02 0.152E+02 0.280E+02 -.431E+02 -.844E+00 -.131E+01 0.290E+01 0.176E-04 0.924E-04 -.184E-04
-.357E+02 -.274E+02 -.234E+02 0.373E+02 0.284E+02 0.257E+02 -.167E+01 -.989E+00 -.249E+01 0.330E-04 0.600E-04 -.118E-04
0.192E+02 -.774E+02 0.219E+02 -.196E+02 0.802E+02 -.237E+02 0.318E+00 -.391E+01 0.161E+01 -.177E-04 0.649E-03 -.256E-03
-----------------------------------------------------------------------------------------------
0.298E+02 -.241E+02 -.157E+02 -.355E-13 -.426E-13 -.711E-13 -.298E+02 0.241E+02 0.157E+02 0.304E-03 -.100E-02 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69471 2.26263 4.82753 0.016986 0.143242 0.101341
5.50280 4.68176 3.88619 -0.636356 0.516576 0.517716
3.31734 3.70117 6.66883 0.122378 0.154314 -0.649753
3.33539 6.37165 5.69980 0.141826 -1.281613 0.444086
3.31641 2.32725 5.73722 0.089520 0.109863 -0.117898
6.01000 3.15426 4.38369 -0.424686 0.339329 0.062654
2.82400 5.26816 6.90659 -0.431258 0.009790 0.807207
5.09191 6.31458 4.14874 -0.064725 0.263580 0.503109
3.30707 1.12185 6.63286 -0.022391 0.298670 -0.099031
2.14683 2.33213 4.78876 0.169964 0.025756 0.229282
6.66730 2.38475 3.26900 -0.188518 0.426564 0.112748
6.95284 3.27970 5.55157 -0.181278 0.112773 -0.217628
1.29686 5.12717 7.06537 0.686610 0.478918 -0.366478
3.41899 5.54052 8.29688 -0.173992 0.261556 -0.801216
3.56871 7.83958 4.05072 0.916311 -0.919404 0.324840
5.47983 6.87714 2.85460 0.071120 0.053234 -0.428464
5.89379 6.78587 5.31682 -0.079106 0.046477 -0.216108
3.27608 7.35500 5.22541 -0.012405 -1.039623 -0.206408
-----------------------------------------------------------------------------------
total drift: -0.000021 0.022358 -0.007323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.6322251598 eV
energy without entropy= -87.6438664200 energy(sigma->0) = -87.63610558
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.965 0.005 4.207
2 1.236 2.929 0.004 4.169
3 1.237 2.958 0.005 4.199
4 1.253 2.888 0.005 4.146
5 0.670 0.936 0.291 1.897
6 0.668 0.923 0.281 1.873
7 0.665 0.895 0.261 1.821
8 0.684 0.822 0.178 1.684
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.151
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.145 0.001 0.000 0.146
14 0.146 0.001 0.000 0.147
15 0.127 0.000 0.000 0.127
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.115 0.004 0.000 0.119
--------------------------------------------------
tot 9.08 15.33 1.03 25.44
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 161.330
User time (sec): 160.450
System time (sec): 0.880
Elapsed time (sec): 161.495
Maximum memory used (kb): 890908.
Average memory used (kb): N/A
Minor page faults: 182755
Major page faults: 0
Voluntary context switches: 2465