./iterations/neb0_image03_iter63_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 23:25:02
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 0.468 0.232 0.480- 5 1.64 6 1.65
2 0.531 0.476 0.387- 6 1.64 8 1.65
3 0.329 0.371 0.666- 7 1.64 5 1.64
4 0.316 0.619 0.584- 18 0.96 7 1.65
5 0.331 0.238 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.591 0.331 0.434- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.272 0.518 0.708- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.528 0.641 0.389- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.328 0.120 0.660- 5 1.49
10 0.213 0.240 0.477- 5 1.49
11 0.658 0.267 0.319- 6 1.48
12 0.683 0.352 0.549- 6 1.49
13 0.124 0.515 0.721- 7 1.49
14 0.338 0.561 0.835- 7 1.49
15 0.390 0.694 0.373- 8 1.49
16 0.608 0.690 0.274- 8 1.49
17 0.592 0.692 0.515- 8 1.50
18 0.310 0.715 0.591- 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)
0.468404920 0.231561630 0.480184190
0.530662130 0.476119520 0.386946770
0.329419650 0.371088920 0.665791560
0.315529480 0.619127400 0.584217660
0.330562550 0.237909870 0.569319000
0.590844400 0.331469760 0.434214460
0.272453640 0.518385050 0.708216350
0.527986260 0.640765730 0.389494220
0.328158730 0.119838110 0.659791010
0.212762520 0.240153010 0.477446030
0.658176750 0.267260740 0.318844780
0.683301940 0.352108960 0.549067630
0.123873550 0.514747390 0.720529330
0.338277380 0.560952490 0.834942130
0.390314750 0.694236180 0.372531140
0.607508230 0.689825730 0.274073950
0.592226720 0.691813350 0.514760140
0.309622520 0.715154120 0.590687630
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)
0.46840492 0.23156163 0.48018419
0.53066213 0.47611952 0.38694677
0.32941965 0.37108892 0.66579156
0.31552948 0.61912740 0.58421766
0.33056255 0.23790987 0.56931900
0.59084440 0.33146976 0.43421446
0.27245364 0.51838505 0.70821635
0.52798626 0.64076573 0.38949422
0.32815873 0.11983811 0.65979101
0.21276252 0.24015301 0.47744603
0.65817675 0.26726074 0.31884478
0.68330194 0.35210896 0.54906763
0.12387355 0.51474739 0.72052933
0.33827738 0.56095249 0.83494213
0.39031475 0.69423618 0.37253114
0.60750823 0.68982573 0.27407395
0.59222672 0.69181335 0.51476014
0.30962252 0.71515412 0.59068763
position of ions in cartesian coordinates (Angst):
4.68404920 2.31561630 4.80184190
5.30662130 4.76119520 3.86946770
3.29419650 3.71088920 6.65791560
3.15529480 6.19127400 5.84217660
3.30562550 2.37909870 5.69319000
5.90844400 3.31469760 4.34214460
2.72453640 5.18385050 7.08216350
5.27986260 6.40765730 3.89494220
3.28158730 1.19838110 6.59791010
2.12762520 2.40153010 4.77446030
6.58176750 2.67260740 3.18844780
6.83301940 3.52108960 5.49067630
1.23873550 5.14747390 7.20529330
3.38277380 5.60952490 8.34942130
3.90314750 6.94236180 3.72531140
6.07508230 6.89825730 2.74073950
5.92226720 6.91813350 5.14760140
3.09622520 7.15154120 5.90687630
--------------------------------------------------------------------------------------------------------
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 1342
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) : 0.3679807E+03 (-0.1432296E+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 = 983.35247029
-Hartree energ DENC = -2776.54584216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383804
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00775430
eigenvalues EBANDS = -271.59681593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.98071393 eV
energy without entropy = 367.98846823 energy(sigma->0) = 367.98329870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3640630E+03 (-0.3508027E+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 = 983.35247029
-Hartree energ DENC = -2776.54584216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383804
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144974
eigenvalues EBANDS = -635.66901842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91771549 eV
energy without entropy = 3.91626574 energy(sigma->0) = 3.91723224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9930774E+02 (-0.9897875E+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 = 983.35247029
-Hartree energ DENC = -2776.54584216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383804
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02285699
eigenvalues EBANDS = -734.99816209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39002094 eV
energy without entropy = -95.41287792 energy(sigma->0) = -95.39763993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4712873E+01 (-0.4702764E+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 = 983.35247029
-Hartree energ DENC = -2776.54584216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383804
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128130
eigenvalues EBANDS = -739.71945952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10289406 eV
energy without entropy = -100.13417536 energy(sigma->0) = -100.11332116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9185445E-01 (-0.9181573E-01)
number of electron 50.0000068 magnetization
augmentation part 2.6752747 magnetization
Broyden mixing:
rms(total) = 0.22248E+01 rms(broyden)= 0.22236E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2776.54584216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383804
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03068906
eigenvalues EBANDS = -739.81072174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19474851 eV
energy without entropy = -100.22543757 energy(sigma->0) = -100.20497820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8608163E+01 (-0.3070807E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1183045 magnetization
Broyden mixing:
rms(total) = 0.11646E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
1.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2879.76597760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.75123081
PAW double counting = 3107.01164588 -3045.43185958
entropy T*S EENTRO = 0.02703035
eigenvalues EBANDS = -633.16627643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58658508 eV
energy without entropy = -91.61361543 energy(sigma->0) = -91.59559520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8478067E+00 (-0.1854044E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0284453 magnetization
Broyden mixing:
rms(total) = 0.48255E+00 rms(broyden)= 0.48249E+00
rms(prec ) = 0.59228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.1463 1.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2906.99638794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87505286
PAW double counting = 4741.12551895 -4679.67270300
entropy T*S EENTRO = 0.02657707
eigenvalues EBANDS = -607.08445782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73877840 eV
energy without entropy = -90.76535547 energy(sigma->0) = -90.74763743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4037677E+00 (-0.5673381E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0515405 magnetization
Broyden mixing:
rms(total) = 0.16591E+00 rms(broyden)= 0.16589E+00
rms(prec ) = 0.23168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1952 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2922.37629854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11369721
PAW double counting = 5455.58480852 -5394.13531231
entropy T*S EENTRO = 0.02645290
eigenvalues EBANDS = -592.53598000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33501073 eV
energy without entropy = -90.36146363 energy(sigma->0) = -90.34382837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9557643E-01 (-0.1418732E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0551640 magnetization
Broyden mixing:
rms(total) = 0.43995E-01 rms(broyden)= 0.43970E-01
rms(prec ) = 0.91222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.3411 1.1183 1.1183 1.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2938.74527801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13988973
PAW double counting = 5756.46696056 -5695.07193766
entropy T*S EENTRO = 0.02641894
eigenvalues EBANDS = -577.04310935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23943430 eV
energy without entropy = -90.26585325 energy(sigma->0) = -90.24824062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8045777E-02 (-0.4654794E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0444779 magnetization
Broyden mixing:
rms(total) = 0.33250E-01 rms(broyden)= 0.33233E-01
rms(prec ) = 0.58987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.2411 2.2411 0.9042 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2947.54993291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50032871
PAW double counting = 5788.56089875 -5727.17944460
entropy T*S EENTRO = 0.02617888
eigenvalues EBANDS = -568.57703885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23138853 eV
energy without entropy = -90.25756741 energy(sigma->0) = -90.24011482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3306508E-02 (-0.6696032E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0472238 magnetization
Broyden mixing:
rms(total) = 0.12316E-01 rms(broyden)= 0.12313E-01
rms(prec ) = 0.33882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
2.7055 2.2011 1.0464 1.0464 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2949.24055246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47229778
PAW double counting = 5738.76974753 -5677.35374274
entropy T*S EENTRO = 0.02719353
eigenvalues EBANDS = -566.89726016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23469503 eV
energy without entropy = -90.26188857 energy(sigma->0) = -90.24375954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2975059E-02 (-0.5773351E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0500624 magnetization
Broyden mixing:
rms(total) = 0.12720E-01 rms(broyden)= 0.12714E-01
rms(prec ) = 0.24141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
2.7052 2.7052 0.9606 1.1719 1.1719 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2952.03755022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54685964
PAW double counting = 5734.31910403 -5672.88995708
entropy T*S EENTRO = 0.02748119
eigenvalues EBANDS = -564.19122913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23767009 eV
energy without entropy = -90.26515129 energy(sigma->0) = -90.24683049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4000896E-02 (-0.2175244E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0482983 magnetization
Broyden mixing:
rms(total) = 0.90959E-02 rms(broyden)= 0.90916E-02
rms(prec ) = 0.16003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
3.6483 2.5505 2.1040 0.9128 1.0728 1.0728 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2953.24461058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54141837
PAW double counting = 5719.13608362 -5657.70325236
entropy T*S EENTRO = 0.02685382
eigenvalues EBANDS = -562.98578534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24167099 eV
energy without entropy = -90.26852481 energy(sigma->0) = -90.25062226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2895422E-02 (-0.1066713E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0478087 magnetization
Broyden mixing:
rms(total) = 0.65705E-02 rms(broyden)= 0.65693E-02
rms(prec ) = 0.10224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
4.4199 2.5761 2.2563 1.1539 1.1539 1.0038 0.9356 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.56717312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57608936
PAW double counting = 5729.12081557 -5667.68710291
entropy T*S EENTRO = 0.02693150
eigenvalues EBANDS = -561.70174831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24456641 eV
energy without entropy = -90.27149791 energy(sigma->0) = -90.25354358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2268957E-02 (-0.5919927E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0478060 magnetization
Broyden mixing:
rms(total) = 0.28280E-02 rms(broyden)= 0.28249E-02
rms(prec ) = 0.53224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7692
5.1358 2.6126 2.2014 1.4337 1.1840 1.1840 0.9318 1.0247 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.92447622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57985861
PAW double counting = 5728.66084788 -5667.22856990
entropy T*S EENTRO = 0.02718554
eigenvalues EBANDS = -561.34930276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24683537 eV
energy without entropy = -90.27402091 energy(sigma->0) = -90.25589722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1943783E-02 (-0.3478830E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0489266 magnetization
Broyden mixing:
rms(total) = 0.26196E-02 rms(broyden)= 0.26178E-02
rms(prec ) = 0.39007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8466
5.8031 2.8401 2.6346 1.5735 1.1692 1.1692 1.2510 0.9163 1.0098 0.9726
0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.90054650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56723125
PAW double counting = 5727.78822569 -5666.35353002
entropy T*S EENTRO = 0.02731431
eigenvalues EBANDS = -561.36509536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24877915 eV
energy without entropy = -90.27609346 energy(sigma->0) = -90.25788392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7480719E-03 (-0.8216906E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0485119 magnetization
Broyden mixing:
rms(total) = 0.21226E-02 rms(broyden)= 0.21223E-02
rms(prec ) = 0.28222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8747
6.3968 2.9523 2.3155 2.1456 1.0017 1.0017 1.2614 1.2614 1.1964 1.1964
0.9019 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2955.06538964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57276431
PAW double counting = 5730.65662291 -5669.22396469
entropy T*S EENTRO = 0.02730607
eigenvalues EBANDS = -561.20448767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24952722 eV
energy without entropy = -90.27683329 energy(sigma->0) = -90.25862925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3976547E-03 (-0.8604441E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0483208 magnetization
Broyden mixing:
rms(total) = 0.83798E-03 rms(broyden)= 0.83673E-03
rms(prec ) = 0.12234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8932
6.8808 3.6136 2.5227 2.2220 1.0261 1.0261 1.1883 1.1883 1.0138 1.0138
1.0863 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2955.00139781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56826874
PAW double counting = 5730.22813338 -5668.79532003
entropy T*S EENTRO = 0.02723073
eigenvalues EBANDS = -561.26446139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24992488 eV
energy without entropy = -90.27715561 energy(sigma->0) = -90.25900179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1124544E-03 (-0.1314990E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0484276 magnetization
Broyden mixing:
rms(total) = 0.51028E-03 rms(broyden)= 0.50998E-03
rms(prec ) = 0.73799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
7.2770 3.7087 2.4228 2.4228 1.4396 1.2202 1.2202 0.9994 0.9994 1.0970
1.0970 0.9551 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.96683023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56621316
PAW double counting = 5730.13200356 -5668.69874956
entropy T*S EENTRO = 0.02724734
eigenvalues EBANDS = -561.29754308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25003733 eV
energy without entropy = -90.27728467 energy(sigma->0) = -90.25911978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.9032835E-04 (-0.1755924E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0484972 magnetization
Broyden mixing:
rms(total) = 0.54418E-03 rms(broyden)= 0.54375E-03
rms(prec ) = 0.72036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9597
7.5818 4.3623 2.5892 2.5892 1.7514 1.3184 1.0564 1.0564 1.1802 1.1802
1.0005 0.9001 0.9001 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.95750283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56614475
PAW double counting = 5730.28117454 -5668.84773245
entropy T*S EENTRO = 0.02726178
eigenvalues EBANDS = -561.30709493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25012766 eV
energy without entropy = -90.27738944 energy(sigma->0) = -90.25921492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4929327E-04 (-0.5509369E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0484149 magnetization
Broyden mixing:
rms(total) = 0.30240E-03 rms(broyden)= 0.30230E-03
rms(prec ) = 0.39268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9574
7.7831 4.5694 2.7448 2.4517 2.0326 1.5939 1.1161 1.1161 0.9886 0.9886
1.1429 1.1429 0.9566 0.9566 0.9423 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.96787131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56691469
PAW double counting = 5730.29575027 -5668.86263313
entropy T*S EENTRO = 0.02725930
eigenvalues EBANDS = -561.29721825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25017695 eV
energy without entropy = -90.27743625 energy(sigma->0) = -90.25926339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1464504E-04 (-0.4543050E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0483484 magnetization
Broyden mixing:
rms(total) = 0.21054E-03 rms(broyden)= 0.21024E-03
rms(prec ) = 0.27266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.7852 4.7651 2.8593 2.5854 2.1279 1.6580 1.0597 1.0597 0.9880 0.9880
1.1604 1.1604 1.0135 1.0135 0.9427 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.97443816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56729447
PAW double counting = 5730.17762226 -5668.74455064
entropy T*S EENTRO = 0.02725913
eigenvalues EBANDS = -561.29100014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25019160 eV
energy without entropy = -90.27745072 energy(sigma->0) = -90.25927797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5928413E-05 (-0.1500180E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0483484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.35247029
-Hartree energ DENC = -2954.96582584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56679058
PAW double counting = 5729.92064560 -5668.48740079
entropy T*S EENTRO = 0.02726435
eigenvalues EBANDS = -561.29929289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25019753 eV
energy without entropy = -90.27746187 energy(sigma->0) = -90.25928564
--------------------------------------------------------------------------------------------------------
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 -79.6814 2 -79.5366 3 -79.7143 4 -79.6843 5 -93.1767
6 -93.0527 7 -93.0305 8 -92.4844 9 -39.7244 10 -39.7054
11 -39.6544 12 -39.6334 13 -39.5420 14 -39.5671 15 -39.4119
16 -39.2908 17 -39.4872 18 -44.1534
E-fermi : -5.7023 XC(G=0): -2.6338 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3027 2.00000
2 -24.0067 2.00000
3 -23.6175 2.00000
4 -23.3138 2.00000
5 -14.0832 2.00000
6 -13.4168 2.00000
7 -12.5602 2.00000
8 -11.4943 2.00000
9 -10.4230 2.00000
10 -10.0221 2.00000
11 -9.4421 2.00000
12 -9.3145 2.00000
13 -8.8774 2.00000
14 -8.6842 2.00000
15 -8.4223 2.00000
16 -8.1854 2.00000
17 -7.8340 2.00000
18 -7.3394 2.00000
19 -7.1764 2.00000
20 -7.0307 2.00000
21 -6.8430 2.00000
22 -6.2679 2.00047
23 -6.1302 2.00994
24 -6.0024 2.05529
25 -5.8451 1.92913
26 -0.0002 0.00000
27 0.2018 0.00000
28 0.4493 0.00000
29 0.6289 0.00000
30 0.8879 0.00000
31 1.2690 0.00000
32 1.3504 0.00000
33 1.4454 0.00000
34 1.5899 0.00000
35 1.7272 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3032 2.00000
2 -24.0072 2.00000
3 -23.6180 2.00000
4 -23.3143 2.00000
5 -14.0834 2.00000
6 -13.4171 2.00000
7 -12.5606 2.00000
8 -11.4949 2.00000
9 -10.4218 2.00000
10 -10.0230 2.00000
11 -9.4439 2.00000
12 -9.3152 2.00000
13 -8.8770 2.00000
14 -8.6839 2.00000
15 -8.4226 2.00000
16 -8.1861 2.00000
17 -7.8348 2.00000
18 -7.3402 2.00000
19 -7.1776 2.00000
20 -7.0332 2.00000
21 -6.8441 2.00000
22 -6.2684 2.00047
23 -6.1282 2.01030
24 -6.0009 2.05595
25 -5.8505 1.94655
26 0.1169 0.00000
27 0.2823 0.00000
28 0.4248 0.00000
29 0.6509 0.00000
30 0.7824 0.00000
31 0.9969 0.00000
32 1.3197 0.00000
33 1.4235 0.00000
34 1.6206 0.00000
35 1.8382 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3032 2.00000
2 -24.0072 2.00000
3 -23.6180 2.00000
4 -23.3144 2.00000
5 -14.0825 2.00000
6 -13.4171 2.00000
7 -12.5630 2.00000
8 -11.4950 2.00000
9 -10.4184 2.00000
10 -10.0223 2.00000
11 -9.4420 2.00000
12 -9.3222 2.00000
13 -8.8765 2.00000
14 -8.6853 2.00000
15 -8.4235 2.00000
16 -8.1870 2.00000
17 -7.8355 2.00000
18 -7.3382 2.00000
19 -7.1731 2.00000
20 -7.0305 2.00000
21 -6.8421 2.00000
22 -6.2681 2.00047
23 -6.1338 2.00931
24 -6.0025 2.05525
25 -5.8417 1.91757
26 -0.0049 0.00000
27 0.2444 0.00000
28 0.4179 0.00000
29 0.6184 0.00000
30 0.9798 0.00000
31 1.0429 0.00000
32 1.1827 0.00000
33 1.5487 0.00000
34 1.6239 0.00000
35 1.6711 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3033 2.00000
2 -24.0071 2.00000
3 -23.6180 2.00000
4 -23.3142 2.00000
5 -14.0835 2.00000
6 -13.4170 2.00000
7 -12.5606 2.00000
8 -11.4949 2.00000
9 -10.4227 2.00000
10 -10.0228 2.00000
11 -9.4431 2.00000
12 -9.3145 2.00000
13 -8.8777 2.00000
14 -8.6847 2.00000
15 -8.4223 2.00000
16 -8.1858 2.00000
17 -7.8362 2.00000
18 -7.3401 2.00000
19 -7.1774 2.00000
20 -7.0316 2.00000
21 -6.8426 2.00000
22 -6.2688 2.00046
23 -6.1308 2.00982
24 -6.0025 2.05524
25 -5.8470 1.93560
26 0.0914 0.00000
27 0.2523 0.00000
28 0.4536 0.00000
29 0.6110 0.00000
30 0.7610 0.00000
31 1.1773 0.00000
32 1.3186 0.00000
33 1.4611 0.00000
34 1.6088 0.00000
35 1.6582 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3032 2.00000
2 -24.0073 2.00000
3 -23.6179 2.00000
4 -23.3143 2.00000
5 -14.0825 2.00000
6 -13.4171 2.00000
7 -12.5630 2.00000
8 -11.4950 2.00000
9 -10.4170 2.00000
10 -10.0227 2.00000
11 -9.4434 2.00000
12 -9.3224 2.00000
13 -8.8755 2.00000
14 -8.6847 2.00000
15 -8.4232 2.00000
16 -8.1873 2.00000
17 -7.8357 2.00000
18 -7.3379 2.00000
19 -7.1734 2.00000
20 -7.0323 2.00000
21 -6.8426 2.00000
22 -6.2680 2.00047
23 -6.1313 2.00974
24 -6.0002 2.05624
25 -5.8465 1.93394
26 0.0624 0.00000
27 0.3441 0.00000
28 0.4821 0.00000
29 0.5576 0.00000
30 0.8229 0.00000
31 1.1392 0.00000
32 1.2000 0.00000
33 1.3660 0.00000
34 1.4576 0.00000
35 1.6183 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3032 2.00000
2 -24.0071 2.00000
3 -23.6181 2.00000
4 -23.3143 2.00000
5 -14.0825 2.00000
6 -13.4169 2.00000
7 -12.5631 2.00000
8 -11.4950 2.00000
9 -10.4179 2.00000
10 -10.0226 2.00000
11 -9.4426 2.00000
12 -9.3218 2.00000
13 -8.8761 2.00000
14 -8.6855 2.00000
15 -8.4228 2.00000
16 -8.1868 2.00000
17 -7.8367 2.00000
18 -7.3382 2.00000
19 -7.1731 2.00000
20 -7.0307 2.00000
21 -6.8410 2.00000
22 -6.2685 2.00047
23 -6.1341 2.00926
24 -6.0018 2.05553
25 -5.8429 1.92154
26 0.0531 0.00000
27 0.2959 0.00000
28 0.3994 0.00000
29 0.6502 0.00000
30 0.8845 0.00000
31 1.0472 0.00000
32 1.2781 0.00000
33 1.4400 0.00000
34 1.5264 0.00000
35 1.6549 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3031 2.00000
2 -24.0072 2.00000
3 -23.6178 2.00000
4 -23.3143 2.00000
5 -14.0835 2.00000
6 -13.4171 2.00000
7 -12.5606 2.00000
8 -11.4950 2.00000
9 -10.4213 2.00000
10 -10.0232 2.00000
11 -9.4444 2.00000
12 -9.3147 2.00000
13 -8.8766 2.00000
14 -8.6840 2.00000
15 -8.4222 2.00000
16 -8.1860 2.00000
17 -7.8364 2.00000
18 -7.3401 2.00000
19 -7.1776 2.00000
20 -7.0332 2.00000
21 -6.8432 2.00000
22 -6.2685 2.00047
23 -6.1282 2.01029
24 -6.0001 2.05632
25 -5.8519 1.95082
26 0.1556 0.00000
27 0.2963 0.00000
28 0.5238 0.00000
29 0.6446 0.00000
30 0.8525 0.00000
31 0.9823 0.00000
32 1.2097 0.00000
33 1.3455 0.00000
34 1.5410 0.00000
35 1.7959 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3027 2.00000
2 -24.0068 2.00000
3 -23.6175 2.00000
4 -23.3140 2.00000
5 -14.0824 2.00000
6 -13.4168 2.00000
7 -12.5628 2.00000
8 -11.4946 2.00000
9 -10.4163 2.00000
10 -10.0227 2.00000
11 -9.4436 2.00000
12 -9.3217 2.00000
13 -8.8749 2.00000
14 -8.6845 2.00000
15 -8.4223 2.00000
16 -8.1868 2.00000
17 -7.8366 2.00000
18 -7.3374 2.00000
19 -7.1728 2.00000
20 -7.0316 2.00000
21 -6.8411 2.00000
22 -6.2677 2.00048
23 -6.1309 2.00982
24 -5.9992 2.05671
25 -5.8472 1.93609
26 0.1082 0.00000
27 0.3502 0.00000
28 0.4712 0.00000
29 0.5780 0.00000
30 0.9260 0.00000
31 1.1491 0.00000
32 1.2257 0.00000
33 1.3762 0.00000
34 1.4183 0.00000
35 1.7202 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 -0.049 -0.021 0.008 0.062 0.026 -0.010
-16.757 20.562 0.063 0.027 -0.010 -0.079 -0.034 0.013
-0.049 0.063 -10.255 0.013 -0.038 12.669 -0.018 0.051
-0.021 0.027 0.013 -10.253 0.061 -0.018 12.666 -0.082
0.008 -0.010 -0.038 0.061 -10.337 0.051 -0.082 12.778
0.062 -0.079 12.669 -0.018 0.051 -15.570 0.024 -0.068
0.026 -0.034 -0.018 12.666 -0.082 0.024 -15.565 0.110
-0.010 0.013 0.051 -0.082 12.778 -0.068 0.110 -15.716
total augmentation occupancy for first ion, spin component: 1
3.005 0.569 0.173 0.072 -0.028 0.070 0.029 -0.011
0.569 0.140 0.161 0.068 -0.026 0.032 0.014 -0.005
0.173 0.161 2.281 -0.027 0.076 0.290 -0.018 0.053
0.072 0.068 -0.027 2.287 -0.121 -0.018 0.287 -0.084
-0.028 -0.026 0.076 -0.121 2.439 0.053 -0.084 0.400
0.070 0.032 0.290 -0.018 0.053 0.041 -0.005 0.015
0.029 0.014 -0.018 0.287 -0.084 -0.005 0.042 -0.023
-0.011 -0.005 0.053 -0.084 0.400 0.015 -0.023 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 -76.54282 1182.64019 -122.74702 -66.89746 -61.64767 -654.54842
Hartree 712.32276 1544.82400 697.81786 -48.14521 -42.92898 -469.19062
E(xc) -204.57852 -203.35924 -204.55432 -0.02541 -0.03877 -0.41566
Local -1230.62130 -3261.37946 -1171.78384 112.22763 104.74531 1110.39795
n-local 16.70175 15.89374 16.03754 -0.41009 -0.09078 0.21687
augment 8.15461 5.52807 8.21333 0.18153 -0.01971 0.51487
Kinetic 764.23625 705.69743 767.32262 3.48554 -0.50434 11.97813
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7942131 -2.6222027 -2.1607674 0.4165261 -0.4849403 -1.0468653
in kB -4.4768249 -4.2012337 -3.4619326 0.6673487 -0.7769603 -1.6772638
external PRESSURE = -4.0466638 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.197E+03 0.627E+02 0.457E+02 -.217E+03 -.712E+02 -.334E+01 0.202E+02 0.863E+01 0.144E-03 -.693E-03 0.135E-04
-.475E+02 -.398E+02 0.137E+03 0.362E+02 0.361E+02 -.147E+03 0.112E+02 0.356E+01 0.101E+02 0.422E-03 -.101E-03 -.385E-04
0.352E+02 0.636E+02 -.154E+03 -.238E+02 -.673E+02 0.164E+03 -.114E+02 0.351E+01 -.106E+02 0.325E-03 -.417E-03 0.243E-03
0.601E+02 -.132E+03 0.286E+02 -.498E+02 0.111E+03 -.557E+02 -.103E+02 0.210E+02 0.271E+02 0.179E-03 0.153E-03 0.161E-03
0.115E+03 0.140E+03 -.965E+01 -.118E+03 -.142E+03 0.965E+01 0.244E+01 0.234E+01 0.127E+00 0.257E-03 0.321E-03 0.327E-03
-.169E+03 0.622E+02 0.339E+02 0.173E+03 -.625E+02 -.339E+02 -.363E+01 0.509E+00 -.102E+00 0.187E-03 -.834E-03 0.181E-03
0.995E+02 -.540E+02 -.153E+03 -.101E+03 0.559E+02 0.155E+03 0.176E+01 -.178E+01 -.238E+01 0.254E-03 -.715E-03 -.525E-04
-.427E+02 -.145E+03 0.531E+02 0.434E+02 0.150E+03 -.542E+02 -.699E+00 -.423E+01 0.103E+01 0.117E-03 0.663E-03 -.408E-04
0.100E+02 0.421E+02 -.286E+02 -.101E+02 -.446E+02 0.305E+02 0.431E-01 0.249E+01 -.196E+01 0.213E-04 0.575E-05 -.133E-04
0.452E+02 0.155E+02 0.268E+02 -.476E+02 -.154E+02 -.287E+02 0.247E+01 -.511E-01 0.194E+01 -.122E-05 -.207E-04 0.265E-04
-.329E+02 0.239E+02 0.373E+02 0.344E+02 -.253E+02 -.398E+02 -.145E+01 0.139E+01 0.252E+01 0.428E-04 -.110E-03 -.841E-05
-.450E+02 0.245E+01 -.293E+02 0.470E+02 -.203E+01 0.318E+02 -.195E+01 -.442E+00 -.243E+01 0.513E-04 -.701E-04 0.240E-04
0.496E+02 -.478E+01 -.173E+02 -.527E+02 0.466E+01 0.176E+02 0.313E+01 0.646E-01 -.240E+00 -.253E-04 -.626E-04 0.182E-04
-.897E+01 -.170E+02 -.477E+02 0.103E+02 0.179E+02 0.504E+02 -.141E+01 -.903E+00 -.268E+01 0.272E-04 -.274E-04 0.111E-04
0.260E+02 -.304E+02 0.262E+02 -.288E+02 0.314E+02 -.267E+02 0.294E+01 -.108E+01 0.336E+00 0.419E-04 0.844E-04 -.322E-05
-.242E+02 -.241E+02 0.340E+02 0.260E+02 0.252E+02 -.365E+02 -.164E+01 -.104E+01 0.243E+01 0.291E-04 0.871E-04 -.198E-04
-.301E+02 -.289E+02 -.235E+02 0.313E+02 0.300E+02 0.260E+02 -.132E+01 -.103E+01 -.255E+01 0.144E-05 0.721E-04 -.434E-05
0.149E+02 -.105E+03 -.838E+01 -.154E+02 0.114E+03 0.882E+01 0.427E+00 -.846E+01 -.320E+00 0.325E-04 0.124E-03 0.241E-04
-----------------------------------------------------------------------------------------------
0.128E+02 -.360E+02 -.310E+02 -.480E-13 0.000E+00 0.105E-12 -.128E+02 0.360E+02 0.310E+02 0.211E-02 -.154E-02 0.847E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68405 2.31562 4.80184 -0.054839 -0.007459 0.053966
5.30662 4.76120 3.86947 -0.035068 -0.122819 -0.013404
3.29420 3.71089 6.65792 -0.012010 -0.133216 -0.015735
3.15529 6.19127 5.84218 -0.051773 -0.294766 0.095831
3.30563 2.37910 5.69319 -0.067001 0.100597 0.126558
5.90844 3.31470 4.34214 -0.088741 0.194193 -0.054675
2.72454 5.18385 7.08216 -0.019181 0.145617 0.009386
5.27986 6.40766 3.89494 0.051041 0.191929 -0.070446
3.28159 1.19838 6.59791 0.004157 -0.059359 -0.067810
2.12763 2.40153 4.77446 0.065455 -0.008827 0.041422
6.58177 2.67261 3.18845 0.040666 -0.051357 -0.032716
6.83302 3.52109 5.49068 0.045633 -0.016454 0.033556
1.23874 5.14747 7.20529 0.017085 -0.053796 0.061160
3.38277 5.60952 8.34942 -0.050403 -0.076557 0.017462
3.90315 6.94236 3.72531 0.109953 -0.010867 -0.142066
6.07508 6.89826 2.74074 0.195024 0.008602 -0.131852
5.92227 6.91813 5.14760 -0.070706 0.000163 -0.033076
3.09623 7.15154 5.90688 -0.079292 0.194377 0.122440
-----------------------------------------------------------------------------------
total drift: 0.015908 -0.006351 -0.011939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2501975262 eV
energy without entropy= -90.2774618731 energy(sigma->0) = -90.25928564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.969 0.005 4.212
2 1.232 2.980 0.005 4.216
3 1.233 2.982 0.004 4.219
4 1.244 2.960 0.010 4.213
5 0.671 0.954 0.305 1.930
6 0.671 0.959 0.309 1.940
7 0.673 0.962 0.303 1.937
8 0.686 0.976 0.207 1.868
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 161.478
User time (sec): 160.638
System time (sec): 0.840
Elapsed time (sec): 161.692
Maximum memory used (kb): 887352.
Average memory used (kb): N/A
Minor page faults: 114291
Major page faults: 0
Voluntary context switches: 3378