./iterations/neb0_image04_iter236_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:30:41
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 0.465 0.260 0.490- 6 1.63 5 1.64
2 0.552 0.504 0.424- 6 1.63 8 1.64
3 0.289 0.348 0.677- 5 1.64 7 1.64
4 0.254 0.582 0.557- 18 0.97 7 1.66
5 0.325 0.230 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.348 0.447- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.246 0.504 0.703- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.575 0.665 0.400- 16 1.50 15 1.50 17 1.50 2 1.64
9 0.343 0.104 0.647- 5 1.49
10 0.217 0.215 0.468- 5 1.49
11 0.647 0.290 0.320- 6 1.48
12 0.699 0.343 0.553- 6 1.49
13 0.106 0.513 0.753- 7 1.49
14 0.345 0.559 0.800- 7 1.49
15 0.447 0.737 0.431- 8 1.50
16 0.614 0.691 0.258- 8 1.50
17 0.685 0.715 0.488- 8 1.50
18 0.205 0.665 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465165480 0.259775480 0.490192770
0.552364370 0.503790350 0.423932900
0.288558000 0.347630520 0.676687190
0.254039120 0.582239830 0.557159510
0.325050480 0.229581160 0.569421380
0.595554740 0.348127550 0.446688320
0.246002300 0.503827340 0.702709770
0.574767220 0.664715280 0.399780680
0.342680770 0.103670240 0.646500630
0.217240670 0.215181460 0.467868400
0.647393570 0.290216680 0.320353420
0.698875990 0.342771440 0.553292830
0.106211060 0.513407790 0.753256990
0.344621190 0.558800410 0.799886380
0.447163020 0.736942230 0.430767470
0.614244670 0.691089240 0.258011500
0.685047170 0.715467480 0.487943130
0.205106150 0.665283350 0.546604920
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)
0.46516548 0.25977548 0.49019277
0.55236437 0.50379035 0.42393290
0.28855800 0.34763052 0.67668719
0.25403912 0.58223983 0.55715951
0.32505048 0.22958116 0.56942138
0.59555474 0.34812755 0.44668832
0.24600230 0.50382734 0.70270977
0.57476722 0.66471528 0.39978068
0.34268077 0.10367024 0.64650063
0.21724067 0.21518146 0.46786840
0.64739357 0.29021668 0.32035342
0.69887599 0.34277144 0.55329283
0.10621106 0.51340779 0.75325699
0.34462119 0.55880041 0.79988638
0.44716302 0.73694223 0.43076747
0.61424467 0.69108924 0.25801150
0.68504717 0.71546748 0.48794313
0.20510615 0.66528335 0.54660492
position of ions in cartesian coordinates (Angst):
4.65165480 2.59775480 4.90192770
5.52364370 5.03790350 4.23932900
2.88558000 3.47630520 6.76687190
2.54039120 5.82239830 5.57159510
3.25050480 2.29581160 5.69421380
5.95554740 3.48127550 4.46688320
2.46002300 5.03827340 7.02709770
5.74767220 6.64715280 3.99780680
3.42680770 1.03670240 6.46500630
2.17240670 2.15181460 4.67868400
6.47393570 2.90216680 3.20353420
6.98875990 3.42771440 5.53292830
1.06211060 5.13407790 7.53256990
3.44621190 5.58800410 7.99886380
4.47163020 7.36942230 4.30767470
6.14244670 6.91089240 2.58011500
6.85047170 7.15467480 4.87943130
2.05106150 6.65283350 5.46604920
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3680075E+03 (-0.1429492E+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 = 898.96631813
-Hartree energ DENC = -2692.35781932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84314298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00136401
eigenvalues EBANDS = -271.17029637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.00752743 eV
energy without entropy = 368.00616341 energy(sigma->0) = 368.00707275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3664881E+03 (-0.3551006E+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 = 898.96631813
-Hartree energ DENC = -2692.35781932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84314298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00424904
eigenvalues EBANDS = -637.66127987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.51942894 eV
energy without entropy = 1.51517991 energy(sigma->0) = 1.51801260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9755280E+02 (-0.9726520E+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 = 898.96631813
-Hartree energ DENC = -2692.35781932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84314298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02633919
eigenvalues EBANDS = -735.23616635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03336738 eV
energy without entropy = -96.05970657 energy(sigma->0) = -96.04214711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4276366E+01 (-0.4267331E+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 = 898.96631813
-Hartree energ DENC = -2692.35781932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84314298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02994441
eigenvalues EBANDS = -739.51613709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30973290 eV
energy without entropy = -100.33967731 energy(sigma->0) = -100.31971437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8345124E-01 (-0.8341717E-01)
number of electron 49.9999946 magnetization
augmentation part 2.6853028 magnetization
Broyden mixing:
rms(total) = 0.22365E+01 rms(broyden)= 0.22354E+01
rms(prec ) = 0.27496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2692.35781932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84314298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02981697
eigenvalues EBANDS = -739.59946089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39318414 eV
energy without entropy = -100.42300111 energy(sigma->0) = -100.40312313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8711705E+01 (-0.3118923E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1211427 magnetization
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.13109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2796.61246647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61104102
PAW double counting = 3120.13253941 -3058.56863924
entropy T*S EENTRO = 0.02643724
eigenvalues EBANDS = -631.87186049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68147920 eV
energy without entropy = -91.70791644 energy(sigma->0) = -91.69029161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8626436E+00 (-0.1786506E+00)
number of electron 49.9999951 magnetization
augmentation part 2.0378942 magnetization
Broyden mixing:
rms(total) = 0.48442E+00 rms(broyden)= 0.48433E+00
rms(prec ) = 0.59586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1153 1.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2823.31369004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71961704
PAW double counting = 4755.15646697 -4693.71467201
entropy T*S EENTRO = 0.02616587
eigenvalues EBANDS = -606.29419274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81883559 eV
energy without entropy = -90.84500146 energy(sigma->0) = -90.82755754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4111560E+00 (-0.5427129E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0559825 magnetization
Broyden mixing:
rms(total) = 0.17737E+00 rms(broyden)= 0.17734E+00
rms(prec ) = 0.24474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
2.1175 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2839.43463709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00361166
PAW double counting = 5482.38335954 -5420.95645772
entropy T*S EENTRO = 0.02479645
eigenvalues EBANDS = -591.02982175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40767958 eV
energy without entropy = -90.43247603 energy(sigma->0) = -90.41594506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9075328E-01 (-0.1539583E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0653616 magnetization
Broyden mixing:
rms(total) = 0.57145E-01 rms(broyden)= 0.57062E-01
rms(prec ) = 0.10925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
2.2615 1.1279 1.1279 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2853.90547507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92732816
PAW double counting = 5797.17679384 -5735.79735683
entropy T*S EENTRO = 0.02651106
eigenvalues EBANDS = -577.34619680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31692630 eV
energy without entropy = -90.34343736 energy(sigma->0) = -90.32576332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1465790E-01 (-0.3593040E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0573811 magnetization
Broyden mixing:
rms(total) = 0.34771E-01 rms(broyden)= 0.34759E-01
rms(prec ) = 0.71278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
2.1786 1.7918 1.0507 1.0507 0.7621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2860.45937414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23798479
PAW double counting = 5844.25316424 -5782.89506008
entropy T*S EENTRO = 0.02473700
eigenvalues EBANDS = -571.06518954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30226840 eV
energy without entropy = -90.32700540 energy(sigma->0) = -90.31051407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1666602E-02 (-0.1351318E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0517585 magnetization
Broyden mixing:
rms(total) = 0.22673E-01 rms(broyden)= 0.22652E-01
rms(prec ) = 0.47699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
2.3905 2.3905 1.0741 1.0741 0.8254 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2865.41415727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37568846
PAW double counting = 5815.31909775 -5753.94421934
entropy T*S EENTRO = 0.02430349
eigenvalues EBANDS = -566.26611742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30393500 eV
energy without entropy = -90.32823849 energy(sigma->0) = -90.31203617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3168331E-02 (-0.3150052E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0544729 magnetization
Broyden mixing:
rms(total) = 0.14379E-01 rms(broyden)= 0.14341E-01
rms(prec ) = 0.30591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
2.5265 2.5265 1.1859 1.1859 0.9804 0.7389 0.7389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2868.07965288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42349765
PAW double counting = 5781.15841648 -5719.75922895
entropy T*S EENTRO = 0.02515576
eigenvalues EBANDS = -563.67676072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30710334 eV
energy without entropy = -90.33225910 energy(sigma->0) = -90.31548859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3002524E-02 (-0.2156654E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0562331 magnetization
Broyden mixing:
rms(total) = 0.11121E-01 rms(broyden)= 0.11108E-01
rms(prec ) = 0.21107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
3.0840 2.3609 1.7850 1.1591 1.1591 0.9653 0.7313 0.7313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2869.42630457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43895575
PAW double counting = 5768.72319878 -5707.31293100
entropy T*S EENTRO = 0.02450789
eigenvalues EBANDS = -562.35900204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31010586 eV
energy without entropy = -90.33461375 energy(sigma->0) = -90.31827516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.4112615E-02 (-0.3021766E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0538797 magnetization
Broyden mixing:
rms(total) = 0.62453E-02 rms(broyden)= 0.62348E-02
rms(prec ) = 0.11478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
4.0608 2.4461 2.1147 1.1374 1.1374 0.9622 0.8432 0.7058 0.7058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2871.62439528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49279060
PAW double counting = 5777.63910997 -5716.23140744
entropy T*S EENTRO = 0.02474190
eigenvalues EBANDS = -560.21652756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31421847 eV
energy without entropy = -90.33896037 energy(sigma->0) = -90.32246577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1590667E-02 (-0.4144425E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0537006 magnetization
Broyden mixing:
rms(total) = 0.52595E-02 rms(broyden)= 0.52578E-02
rms(prec ) = 0.86526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
4.2843 2.4088 2.4088 1.1699 1.1699 1.0708 1.0708 0.9374 0.7220 0.7220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2871.88073021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48265320
PAW double counting = 5772.90475991 -5711.49397864
entropy T*S EENTRO = 0.02461539
eigenvalues EBANDS = -559.95459812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31580914 eV
energy without entropy = -90.34042453 energy(sigma->0) = -90.32401427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2475508E-02 (-0.9927469E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0549909 magnetization
Broyden mixing:
rms(total) = 0.39569E-02 rms(broyden)= 0.39523E-02
rms(prec ) = 0.61135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
5.5149 2.7080 2.0567 1.8283 1.1014 1.1014 0.9544 0.9544 0.9361 0.7177
0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2872.03920843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47503561
PAW double counting = 5770.15783061 -5708.74560159
entropy T*S EENTRO = 0.02470768
eigenvalues EBANDS = -559.79251786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31828465 eV
energy without entropy = -90.34299233 energy(sigma->0) = -90.32652054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003815E-02 (-0.1956572E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0548993 magnetization
Broyden mixing:
rms(total) = 0.38250E-02 rms(broyden)= 0.38234E-02
rms(prec ) = 0.52183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
5.6641 2.8703 2.1810 1.9469 1.1549 1.1549 0.9990 0.8877 0.7175 0.7175
0.8789 0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2871.99155458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46601878
PAW double counting = 5767.94311469 -5706.53098988
entropy T*S EENTRO = 0.02460880
eigenvalues EBANDS = -559.83195560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31928846 eV
energy without entropy = -90.34389727 energy(sigma->0) = -90.32749140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5644695E-03 (-0.1197615E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0548252 magnetization
Broyden mixing:
rms(total) = 0.19019E-02 rms(broyden)= 0.19008E-02
rms(prec ) = 0.27485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
6.2159 2.9715 2.4062 1.6390 1.6390 1.0206 1.0206 1.1515 1.1515 0.7206
0.7206 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2872.04024593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46586631
PAW double counting = 5769.86339187 -5708.45094218
entropy T*S EENTRO = 0.02464824
eigenvalues EBANDS = -559.78404057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31985293 eV
energy without entropy = -90.34450118 energy(sigma->0) = -90.32806901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.4533246E-03 (-0.1301452E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0543586 magnetization
Broyden mixing:
rms(total) = 0.12780E-02 rms(broyden)= 0.12759E-02
rms(prec ) = 0.16839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7575
6.7401 3.3169 2.5035 2.0950 0.9974 0.9974 1.2820 1.1412 1.1412 1.0327
0.9592 0.9592 0.7196 0.7196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2872.08601950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46897413
PAW double counting = 5772.27314871 -5710.86118065
entropy T*S EENTRO = 0.02462485
eigenvalues EBANDS = -559.74132313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32030626 eV
energy without entropy = -90.34493111 energy(sigma->0) = -90.32851454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1587838E-03 (-0.1548390E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0543785 magnetization
Broyden mixing:
rms(total) = 0.10289E-02 rms(broyden)= 0.10288E-02
rms(prec ) = 0.13345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
7.1900 3.8811 2.5708 2.2495 1.0879 1.0879 1.1753 1.1753 1.2220 1.1071
1.1071 0.7204 0.7204 0.9103 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2872.07599957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46788604
PAW double counting = 5771.97591456 -5710.56376910
entropy T*S EENTRO = 0.02463473
eigenvalues EBANDS = -559.75060103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32046504 eV
energy without entropy = -90.34509978 energy(sigma->0) = -90.32867662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7470714E-04 (-0.1288938E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0544086 magnetization
Broyden mixing:
rms(total) = 0.40783E-03 rms(broyden)= 0.40738E-03
rms(prec ) = 0.55158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8834
7.5593 4.4419 2.5531 2.5531 2.0523 1.0947 1.0947 1.1129 1.1129 1.1127
1.1127 1.1056 0.7203 0.7203 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2872.06609279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46725878
PAW double counting = 5771.45342066 -5710.04129294
entropy T*S EENTRO = 0.02462582
eigenvalues EBANDS = -559.75992861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32053975 eV
energy without entropy = -90.34516557 energy(sigma->0) = -90.32874836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.6036517E-04 (-0.1179986E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0544344 magnetization
Broyden mixing:
rms(total) = 0.22043E-03 rms(broyden)= 0.21996E-03
rms(prec ) = 0.27930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8447
7.7188 4.5313 2.6087 2.6087 1.9018 1.1081 1.1081 1.0875 1.0875 1.2951
1.1330 1.1330 0.7209 0.7209 0.9000 0.8479 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2872.05444838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46703978
PAW double counting = 5770.95739983 -5709.54539137
entropy T*S EENTRO = 0.02462342
eigenvalues EBANDS = -559.77129271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32060012 eV
energy without entropy = -90.34522353 energy(sigma->0) = -90.32880792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4858296E-05 (-0.1601424E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0544344 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.96631813
-Hartree energ DENC = -2872.05397860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46697795
PAW double counting = 5770.81357419 -5709.40152767
entropy T*S EENTRO = 0.02462325
eigenvalues EBANDS = -559.77174343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32060497 eV
energy without entropy = -90.34522823 energy(sigma->0) = -90.32881272
--------------------------------------------------------------------------------------------------------
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 -79.6442 2 -79.6071 3 -79.6468 4 -79.5336 5 -93.0601
6 -93.0410 7 -92.9520 8 -92.6567 9 -39.5768 10 -39.5832
11 -39.5921 12 -39.6007 13 -39.5420 14 -39.4668 15 -39.5347
16 -39.5638 17 -39.5499 18 -43.9542
E-fermi : -5.6917 XC(G=0): -2.6666 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1908 2.00000
2 -23.9351 2.00000
3 -23.6112 2.00000
4 -23.2998 2.00000
5 -14.1217 2.00000
6 -13.4050 2.00000
7 -12.4917 2.00000
8 -11.4896 2.00000
9 -10.4238 2.00000
10 -9.8575 2.00000
11 -9.3812 2.00000
12 -9.3121 2.00000
13 -8.7785 2.00000
14 -8.6730 2.00000
15 -8.4463 2.00000
16 -8.0353 2.00000
17 -7.8380 2.00000
18 -7.3037 2.00000
19 -7.1936 2.00000
20 -7.1186 2.00000
21 -6.6912 2.00000
22 -6.3643 2.00002
23 -6.1884 2.00249
24 -5.8794 2.03500
25 -5.8444 1.96007
26 -0.0835 0.00000
27 0.1784 0.00000
28 0.4988 0.00000
29 0.6467 0.00000
30 0.9705 0.00000
31 1.1679 0.00000
32 1.4036 0.00000
33 1.5052 0.00000
34 1.6115 0.00000
35 1.7673 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1913 2.00000
2 -23.9355 2.00000
3 -23.6116 2.00000
4 -23.3004 2.00000
5 -14.1219 2.00000
6 -13.4053 2.00000
7 -12.4920 2.00000
8 -11.4905 2.00000
9 -10.4222 2.00000
10 -9.8587 2.00000
11 -9.3811 2.00000
12 -9.3154 2.00000
13 -8.7783 2.00000
14 -8.6712 2.00000
15 -8.4469 2.00000
16 -8.0366 2.00000
17 -7.8388 2.00000
18 -7.3032 2.00000
19 -7.1934 2.00000
20 -7.1206 2.00000
21 -6.6927 2.00000
22 -6.3665 2.00002
23 -6.1891 2.00245
24 -5.8761 2.02999
25 -5.8505 1.97687
26 0.1186 0.00000
27 0.2303 0.00000
28 0.4742 0.00000
29 0.5693 0.00000
30 0.8989 0.00000
31 1.0218 0.00000
32 1.3655 0.00000
33 1.4522 0.00000
34 1.6440 0.00000
35 1.6635 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1913 2.00000
2 -23.9355 2.00000
3 -23.6117 2.00000
4 -23.3005 2.00000
5 -14.1214 2.00000
6 -13.4054 2.00000
7 -12.4934 2.00000
8 -11.4903 2.00000
9 -10.4189 2.00000
10 -9.8601 2.00000
11 -9.3876 2.00000
12 -9.3124 2.00000
13 -8.7780 2.00000
14 -8.6670 2.00000
15 -8.4482 2.00000
16 -8.0368 2.00000
17 -7.8433 2.00000
18 -7.2991 2.00000
19 -7.1979 2.00000
20 -7.1191 2.00000
21 -6.6912 2.00000
22 -6.3629 2.00002
23 -6.1919 2.00231
24 -5.8804 2.03639
25 -5.8417 1.95202
26 -0.0078 0.00000
27 0.2598 0.00000
28 0.4892 0.00000
29 0.6913 0.00000
30 0.8738 0.00000
31 1.0274 0.00000
32 1.1381 0.00000
33 1.5690 0.00000
34 1.7009 0.00000
35 1.7715 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1914 2.00000
2 -23.9355 2.00000
3 -23.6116 2.00000
4 -23.3004 2.00000
5 -14.1219 2.00000
6 -13.4052 2.00000
7 -12.4921 2.00000
8 -11.4903 2.00000
9 -10.4238 2.00000
10 -9.8580 2.00000
11 -9.3816 2.00000
12 -9.3127 2.00000
13 -8.7787 2.00000
14 -8.6733 2.00000
15 -8.4468 2.00000
16 -8.0366 2.00000
17 -7.8385 2.00000
18 -7.3042 2.00000
19 -7.1937 2.00000
20 -7.1199 2.00000
21 -6.6919 2.00000
22 -6.3647 2.00002
23 -6.1894 2.00244
24 -5.8795 2.03506
25 -5.8460 1.96481
26 -0.0297 0.00000
27 0.2046 0.00000
28 0.5572 0.00000
29 0.6926 0.00000
30 0.7266 0.00000
31 1.2392 0.00000
32 1.3594 0.00000
33 1.4513 0.00000
34 1.6009 0.00000
35 1.6593 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1912 2.00000
2 -23.9355 2.00000
3 -23.6116 2.00000
4 -23.3005 2.00000
5 -14.1214 2.00000
6 -13.4054 2.00000
7 -12.4932 2.00000
8 -11.4905 2.00000
9 -10.4170 2.00000
10 -9.8608 2.00000
11 -9.3870 2.00000
12 -9.3153 2.00000
13 -8.7773 2.00000
14 -8.6648 2.00000
15 -8.4483 2.00000
16 -8.0376 2.00000
17 -7.8436 2.00000
18 -7.2980 2.00000
19 -7.1970 2.00000
20 -7.1206 2.00000
21 -6.6918 2.00000
22 -6.3647 2.00002
23 -6.1919 2.00231
24 -5.8764 2.03047
25 -5.8466 1.96639
26 0.1851 0.00000
27 0.3146 0.00000
28 0.5111 0.00000
29 0.5815 0.00000
30 0.8335 0.00000
31 1.0081 0.00000
32 1.2054 0.00000
33 1.3986 0.00000
34 1.4474 0.00000
35 1.7159 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1912 2.00000
2 -23.9355 2.00000
3 -23.6116 2.00000
4 -23.3004 2.00000
5 -14.1214 2.00000
6 -13.4053 2.00000
7 -12.4935 2.00000
8 -11.4903 2.00000
9 -10.4186 2.00000
10 -9.8604 2.00000
11 -9.3875 2.00000
12 -9.3126 2.00000
13 -8.7777 2.00000
14 -8.6666 2.00000
15 -8.4482 2.00000
16 -8.0375 2.00000
17 -7.8432 2.00000
18 -7.2991 2.00000
19 -7.1972 2.00000
20 -7.1196 2.00000
21 -6.6909 2.00000
22 -6.3627 2.00002
23 -6.1924 2.00228
24 -5.8798 2.03548
25 -5.8425 1.95462
26 0.0133 0.00000
27 0.3132 0.00000
28 0.5114 0.00000
29 0.6941 0.00000
30 0.8614 0.00000
31 0.9684 0.00000
32 1.3001 0.00000
33 1.4253 0.00000
34 1.5466 0.00000
35 1.6259 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1914 2.00000
2 -23.9355 2.00000
3 -23.6115 2.00000
4 -23.3005 2.00000
5 -14.1219 2.00000
6 -13.4053 2.00000
7 -12.4921 2.00000
8 -11.4905 2.00000
9 -10.4218 2.00000
10 -9.8589 2.00000
11 -9.3811 2.00000
12 -9.3158 2.00000
13 -8.7780 2.00000
14 -8.6710 2.00000
15 -8.4469 2.00000
16 -8.0374 2.00000
17 -7.8386 2.00000
18 -7.3029 2.00000
19 -7.1930 2.00000
20 -7.1211 2.00000
21 -6.6925 2.00000
22 -6.3662 2.00002
23 -6.1894 2.00244
24 -5.8751 2.02845
25 -5.8514 1.97919
26 0.1125 0.00000
27 0.2626 0.00000
28 0.5614 0.00000
29 0.6685 0.00000
30 0.9320 0.00000
31 0.9580 0.00000
32 1.2463 0.00000
33 1.3606 0.00000
34 1.5158 0.00000
35 1.6517 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1908 2.00000
2 -23.9352 2.00000
3 -23.6112 2.00000
4 -23.3001 2.00000
5 -14.1213 2.00000
6 -13.4052 2.00000
7 -12.4931 2.00000
8 -11.4902 2.00000
9 -10.4165 2.00000
10 -9.8608 2.00000
11 -9.3867 2.00000
12 -9.3152 2.00000
13 -8.7766 2.00000
14 -8.6643 2.00000
15 -8.4479 2.00000
16 -8.0380 2.00000
17 -7.8432 2.00000
18 -7.2972 2.00000
19 -7.1959 2.00000
20 -7.1203 2.00000
21 -6.6910 2.00000
22 -6.3637 2.00002
23 -6.1919 2.00231
24 -5.8752 2.02849
25 -5.8470 1.96751
26 0.1694 0.00000
27 0.3562 0.00000
28 0.5711 0.00000
29 0.6015 0.00000
30 0.8916 0.00000
31 1.0618 0.00000
32 1.1483 0.00000
33 1.3370 0.00000
34 1.5243 0.00000
35 1.5980 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
13.675 -16.756 -0.029 -0.018 0.004 0.036 0.022 -0.005
-16.756 20.560 0.037 0.022 -0.005 -0.046 -0.028 0.006
-0.029 0.037 -10.241 0.020 -0.054 12.648 -0.027 0.072
-0.018 0.022 0.020 -10.235 0.058 -0.027 12.641 -0.078
0.004 -0.005 -0.054 0.058 -10.335 0.072 -0.078 12.774
0.036 -0.046 12.648 -0.027 0.072 -15.541 0.037 -0.097
0.022 -0.028 -0.027 12.641 -0.078 0.037 -15.530 0.104
-0.005 0.006 0.072 -0.078 12.774 -0.097 0.104 -15.710
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.101 0.060 -0.014 0.040 0.024 -0.006
0.583 0.140 0.093 0.057 -0.012 0.018 0.011 -0.003
0.101 0.093 2.285 -0.045 0.110 0.287 -0.029 0.074
0.060 0.057 -0.045 2.286 -0.117 -0.028 0.282 -0.079
-0.014 -0.012 0.110 -0.117 2.477 0.074 -0.080 0.416
0.040 0.018 0.287 -0.028 0.074 0.041 -0.008 0.021
0.024 0.011 -0.029 0.282 -0.080 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.416 0.021 -0.022 0.078
------------------------ 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 251.52667 1003.22012 -355.78253 -47.87839 -151.39986 -566.03399
Hartree 995.28858 1400.69178 476.07970 -22.92887 -97.96992 -410.81208
E(xc) -204.40141 -203.42528 -204.53550 -0.12396 -0.15747 -0.32969
Local -1835.62819 -2946.12774 -714.54590 60.66216 242.67280 965.46434
n-local 16.11414 15.91665 16.02846 -0.53064 0.04513 0.64947
augment 7.94211 6.05576 8.14196 0.71542 0.30889 0.32087
Kinetic 758.43568 713.30149 764.55138 10.16483 6.40981 10.41487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1893774 -2.8341571 -2.5293791 0.0805487 -0.0906065 -0.3262176
in kB -5.1099481 -4.5408223 -4.0525138 0.1290534 -0.1451676 -0.5226584
external PRESSURE = -4.5677614 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.159E+03 0.624E+02 0.478E+02 -.171E+03 -.696E+02 -.155E+01 0.117E+02 0.725E+01 -.571E-03 -.120E-02 0.168E-03
-.504E+02 -.632E+02 0.711E+02 0.368E+02 0.624E+02 -.708E+02 0.136E+02 0.848E+00 -.389E+00 -.161E-03 0.259E-03 0.106E-03
0.652E+02 0.829E+02 -.165E+03 -.637E+02 -.904E+02 0.181E+03 -.166E+01 0.758E+01 -.162E+02 -.497E-03 0.622E-03 0.686E-03
0.687E+02 -.115E+03 0.830E+02 -.468E+02 0.959E+02 -.107E+03 -.219E+02 0.192E+02 0.239E+02 0.406E-03 -.616E-03 0.980E-03
0.866E+02 0.154E+03 0.707E+01 -.887E+02 -.157E+03 -.754E+01 0.219E+01 0.289E+01 0.412E+00 0.120E-03 0.232E-03 0.290E-03
-.157E+03 0.688E+02 0.399E+02 0.161E+03 -.699E+02 -.404E+02 -.387E+01 0.107E+01 0.471E+00 -.176E-03 -.150E-02 0.292E-03
0.688E+02 -.720E+02 -.154E+03 -.699E+02 0.745E+02 0.156E+03 0.115E+01 -.245E+01 -.209E+01 -.548E-04 -.114E-03 0.377E-04
-.488E+02 -.143E+03 0.468E+02 0.495E+02 0.147E+03 -.474E+02 -.728E+00 -.343E+01 0.675E+00 -.473E-04 0.150E-02 -.503E-04
0.234E+01 0.451E+02 -.240E+02 -.196E+01 -.478E+02 0.257E+02 -.387E+00 0.269E+01 -.165E+01 -.987E-05 -.105E-03 0.649E-04
0.395E+02 0.209E+02 0.311E+02 -.418E+02 -.211E+02 -.333E+02 0.228E+01 0.307E+00 0.217E+01 -.449E-04 -.221E-04 -.319E-05
-.276E+02 0.228E+02 0.412E+02 0.287E+02 -.241E+02 -.440E+02 -.111E+01 0.126E+01 0.272E+01 0.872E-04 -.240E-03 -.157E-03
-.429E+02 0.938E+01 -.272E+02 0.451E+02 -.953E+01 0.296E+02 -.221E+01 0.109E+00 -.227E+01 0.165E-03 -.962E-04 0.153E-03
0.435E+02 -.826E+01 -.278E+02 -.464E+02 0.838E+01 0.289E+02 0.296E+01 -.204E+00 -.104E+01 0.114E-03 -.341E-04 -.133E-04
-.191E+02 -.231E+02 -.430E+02 0.212E+02 0.243E+02 0.451E+02 -.211E+01 -.115E+01 -.205E+01 -.111E-03 -.793E-05 -.708E-04
0.173E+02 -.346E+02 0.492E+01 -.197E+02 0.359E+02 -.432E+01 0.264E+01 -.144E+01 -.654E+00 -.109E-03 0.213E-03 0.724E-04
-.146E+02 -.184E+02 0.393E+02 0.154E+02 0.190E+02 -.422E+02 -.816E+00 -.558E+00 0.291E+01 0.353E-04 0.201E-03 -.133E-03
-.318E+02 -.249E+02 -.163E+02 0.339E+02 0.259E+02 0.181E+02 -.223E+01 -.104E+01 -.178E+01 0.136E-04 0.156E-03 0.433E-04
0.560E+02 -.901E+02 0.162E+02 -.601E+02 0.972E+02 -.174E+02 0.410E+01 -.712E+01 0.115E+01 0.147E-03 -.173E-03 0.144E-03
-----------------------------------------------------------------------------------------------
0.963E+01 -.303E+02 -.135E+02 -.426E-13 0.000E+00 0.213E-13 -.962E+01 0.303E+02 0.135E+02 -.695E-03 -.921E-03 0.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65165 2.59775 4.90193 0.017337 -0.026410 0.032302
5.52364 5.03790 4.23933 0.016988 0.029227 -0.068024
2.88558 3.47631 6.76687 -0.083918 0.070761 0.023033
2.54039 5.82240 5.57160 0.031680 0.012649 -0.021099
3.25050 2.29581 5.69421 0.067872 -0.114446 -0.061496
5.95555 3.48128 4.46688 -0.036655 0.032049 -0.030003
2.46002 5.03827 7.02710 -0.002692 0.072941 -0.040268
5.74767 6.64715 3.99781 -0.016182 0.192898 0.050564
3.42681 1.03670 6.46501 -0.006320 -0.000279 0.025217
2.17241 2.15181 4.67868 -0.033475 0.042520 -0.003036
6.47394 2.90217 3.20353 0.016106 -0.009353 -0.095635
6.98876 3.42771 5.53293 0.034829 -0.036567 0.109360
1.06211 5.13408 7.53257 -0.004809 -0.085967 0.125517
3.44621 5.58800 7.99886 -0.047117 0.018067 0.021150
4.47163 7.36942 4.30767 0.189404 -0.066461 -0.052125
6.14245 6.91089 2.58012 -0.037503 -0.052909 0.003879
6.85047 7.15467 4.87943 -0.091662 -0.046751 -0.012269
2.05106 6.65283 5.46605 -0.013884 -0.031968 -0.007067
-----------------------------------------------------------------------------------
total drift: 0.008350 0.009681 0.003322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3206049734 eV
energy without entropy= -90.3452282270 energy(sigma->0) = -90.32881272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.231 2.985 0.004 4.220
3 1.234 2.980 0.005 4.219
4 1.244 2.950 0.010 4.204
5 0.670 0.958 0.312 1.940
6 0.669 0.963 0.317 1.949
7 0.674 0.961 0.302 1.937
8 0.685 0.974 0.204 1.863
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 157.232
User time (sec): 156.272
System time (sec): 0.960
Elapsed time (sec): 157.348
Maximum memory used (kb): 884968.
Average memory used (kb): N/A
Minor page faults: 187080
Major page faults: 0
Voluntary context switches: 2217