./iterations/neb0_image05_iter254_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 08:21:43
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 0.470 0.262 0.491- 6 1.64 5 1.64
2 0.590 0.504 0.521- 6 1.65 8 1.66
3 0.258 0.365 0.621- 5 1.63 7 1.66
4 0.168 0.603 0.527- 18 0.98 7 1.65
5 0.325 0.230 0.559- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.610 0.347 0.473- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.236 0.525 0.656- 13 1.49 14 1.49 4 1.65 3 1.66
8 0.578 0.656 0.457- 17 1.49 15 1.49 16 1.51 2 1.66
9 0.340 0.130 0.669- 5 1.50
10 0.238 0.181 0.447- 5 1.49
11 0.648 0.342 0.329- 6 1.49
12 0.716 0.285 0.557- 6 1.49
13 0.136 0.536 0.767- 7 1.49
14 0.365 0.588 0.696- 7 1.49
15 0.525 0.752 0.560- 8 1.49
16 0.478 0.650 0.344- 8 1.51
17 0.710 0.708 0.412- 8 1.49
18 0.220 0.609 0.445- 4 0.98
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)
0.470408550 0.262308040 0.490545660
0.590055970 0.503606480 0.521035700
0.257546520 0.364875360 0.621153170
0.168316740 0.602653500 0.527262480
0.324533600 0.230011060 0.558533540
0.609774760 0.347066360 0.472844380
0.235635920 0.525092890 0.656450210
0.577572220 0.656402960 0.457238010
0.339854310 0.130033330 0.669456290
0.238030750 0.180737930 0.447048210
0.647682410 0.341935350 0.328644860
0.715556650 0.285234700 0.557377320
0.136443650 0.535864370 0.766921170
0.364958580 0.588340180 0.696309890
0.525318780 0.751970980 0.559502930
0.478083290 0.649843170 0.343819720
0.709931430 0.707717260 0.411888250
0.220381920 0.608824180 0.445026410
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)
0.47040855 0.26230804 0.49054566
0.59005597 0.50360648 0.52103570
0.25754652 0.36487536 0.62115317
0.16831674 0.60265350 0.52726248
0.32453360 0.23001106 0.55853354
0.60977476 0.34706636 0.47284438
0.23563592 0.52509289 0.65645021
0.57757222 0.65640296 0.45723801
0.33985431 0.13003333 0.66945629
0.23803075 0.18073793 0.44704821
0.64768241 0.34193535 0.32864486
0.71555665 0.28523470 0.55737732
0.13644365 0.53586437 0.76692117
0.36495858 0.58834018 0.69630989
0.52531878 0.75197098 0.55950293
0.47808329 0.64984317 0.34381972
0.70993143 0.70771726 0.41188825
0.22038192 0.60882418 0.44502641
position of ions in cartesian coordinates (Angst):
4.70408550 2.62308040 4.90545660
5.90055970 5.03606480 5.21035700
2.57546520 3.64875360 6.21153170
1.68316740 6.02653500 5.27262480
3.24533600 2.30011060 5.58533540
6.09774760 3.47066360 4.72844380
2.35635920 5.25092890 6.56450210
5.77572220 6.56402960 4.57238010
3.39854310 1.30033330 6.69456290
2.38030750 1.80737930 4.47048210
6.47682410 3.41935350 3.28644860
7.15556650 2.85234700 5.57377320
1.36443650 5.35864370 7.66921170
3.64958580 5.88340180 6.96309890
5.25318780 7.51970980 5.59502930
4.78083290 6.49843170 3.43819720
7.09931430 7.07717260 4.11888250
2.20381920 6.08824180 4.45026410
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3668120E+03 (-0.1429620E+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 = 894.17099156
-Hartree energ DENC = -2690.46954828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78986487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224672
eigenvalues EBANDS = -269.40636645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.81200641 eV
energy without entropy = 366.80975969 energy(sigma->0) = 366.81125750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3624063E+03 (-0.3484614E+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 = 894.17099156
-Hartree energ DENC = -2690.46954828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78986487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155906
eigenvalues EBANDS = -631.81198904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.40569616 eV
energy without entropy = 4.40413710 energy(sigma->0) = 4.40517648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9986612E+02 (-0.9951899E+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 = 894.17099156
-Hartree energ DENC = -2690.46954828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78986487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683392
eigenvalues EBANDS = -731.69338610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46042604 eV
energy without entropy = -95.47725996 energy(sigma->0) = -95.46603735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4634554E+01 (-0.4623914E+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 = 894.17099156
-Hartree energ DENC = -2690.46954828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78986487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02105206
eigenvalues EBANDS = -736.33215861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09498041 eV
energy without entropy = -100.11603247 energy(sigma->0) = -100.10199776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9006863E-01 (-0.9003140E-01)
number of electron 50.0000139 magnetization
augmentation part 2.6718527 magnetization
Broyden mixing:
rms(total) = 0.22094E+01 rms(broyden)= 0.22082E+01
rms(prec ) = 0.27204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2690.46954828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78986487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02072475
eigenvalues EBANDS = -736.42189993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18504904 eV
energy without entropy = -100.20577379 energy(sigma->0) = -100.19195729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8589301E+01 (-0.3116047E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1053502 magnetization
Broyden mixing:
rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01
rms(prec ) = 0.12956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2793.01988350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53098119
PAW double counting = 3087.47868701 -3025.88060431
entropy T*S EENTRO = 0.02336069
eigenvalues EBANDS = -630.53443222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59574840 eV
energy without entropy = -91.61910908 energy(sigma->0) = -91.60353529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8061868E+00 (-0.1764288E+00)
number of electron 50.0000116 magnetization
augmentation part 2.0214442 magnetization
Broyden mixing:
rms(total) = 0.48141E+00 rms(broyden)= 0.48135E+00
rms(prec ) = 0.58739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1367 1.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2818.51125676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.57568409
PAW double counting = 4672.70451310 -4611.20030487
entropy T*S EENTRO = 0.02141375
eigenvalues EBANDS = -606.18575364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78956158 eV
energy without entropy = -90.81097533 energy(sigma->0) = -90.79669950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3738100E+00 (-0.5395908E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0433952 magnetization
Broyden mixing:
rms(total) = 0.16773E+00 rms(broyden)= 0.16772E+00
rms(prec ) = 0.22927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1963 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2833.53009297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80723067
PAW double counting = 5376.01685582 -5314.51755732
entropy T*S EENTRO = 0.02111228
eigenvalues EBANDS = -592.01944279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41575156 eV
energy without entropy = -90.43686384 energy(sigma->0) = -90.42278899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8787770E-01 (-0.1275870E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0462714 magnetization
Broyden mixing:
rms(total) = 0.43143E-01 rms(broyden)= 0.43118E-01
rms(prec ) = 0.87524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.3853 1.1036 1.1036 1.4570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2849.42816527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82440972
PAW double counting = 5675.72407385 -5614.28256206
entropy T*S EENTRO = 0.02339793
eigenvalues EBANDS = -576.99517078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32787386 eV
energy without entropy = -90.35127179 energy(sigma->0) = -90.33567317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8859549E-02 (-0.4128019E-02)
number of electron 50.0000115 magnetization
augmentation part 2.0364333 magnetization
Broyden mixing:
rms(total) = 0.32251E-01 rms(broyden)= 0.32225E-01
rms(prec ) = 0.58919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
2.2323 2.2323 0.9546 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2857.71853517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17457628
PAW double counting = 5711.18349271 -5649.75645887
entropy T*S EENTRO = 0.02654682
eigenvalues EBANDS = -569.03477884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31901431 eV
energy without entropy = -90.34556113 energy(sigma->0) = -90.32786325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2969146E-02 (-0.9350816E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0410441 magnetization
Broyden mixing:
rms(total) = 0.17260E-01 rms(broyden)= 0.17235E-01
rms(prec ) = 0.37128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.3275 2.3275 0.9476 0.9476 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2858.80289453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11025518
PAW double counting = 5651.62602434 -5590.16139127
entropy T*S EENTRO = 0.02475776
eigenvalues EBANDS = -567.92487769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32198346 eV
energy without entropy = -90.34674121 energy(sigma->0) = -90.33023604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9451954E-03 (-0.4011526E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0417001 magnetization
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.13075E-01
rms(prec ) = 0.27865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.5893 2.5893 1.1193 1.1193 0.9162 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2860.81014910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18252882
PAW double counting = 5659.95213138 -5598.48586044
entropy T*S EENTRO = 0.02510678
eigenvalues EBANDS = -565.99282884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32292865 eV
energy without entropy = -90.34803543 energy(sigma->0) = -90.33129758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2626693E-02 (-0.2548420E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0405324 magnetization
Broyden mixing:
rms(total) = 0.88424E-02 rms(broyden)= 0.88393E-02
rms(prec ) = 0.18107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
2.9109 2.6117 1.0429 1.0429 1.2323 1.2323 1.0603 0.7725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2862.79774190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22316531
PAW double counting = 5653.02050978 -5591.54918193
entropy T*S EENTRO = 0.02502209
eigenvalues EBANDS = -564.05347145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32555535 eV
energy without entropy = -90.35057743 energy(sigma->0) = -90.33389604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.3603811E-02 (-0.7085052E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0401980 magnetization
Broyden mixing:
rms(total) = 0.67780E-02 rms(broyden)= 0.67756E-02
rms(prec ) = 0.12140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
3.4022 2.4964 2.4964 1.1708 1.1708 0.9544 0.9544 0.9847 0.7351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2863.72872003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22875527
PAW double counting = 5651.21444261 -5589.73927218
entropy T*S EENTRO = 0.02524530
eigenvalues EBANDS = -563.13575288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32915916 eV
energy without entropy = -90.35440446 energy(sigma->0) = -90.33757426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3199351E-02 (-0.7425273E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0394549 magnetization
Broyden mixing:
rms(total) = 0.39114E-02 rms(broyden)= 0.39091E-02
rms(prec ) = 0.68615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
4.6763 2.5861 2.3320 1.0236 1.0236 1.3083 1.1090 1.1090 0.8366 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.82600715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25797400
PAW double counting = 5658.86327396 -5597.39027593
entropy T*S EENTRO = 0.02535017
eigenvalues EBANDS = -562.06881632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33235851 eV
energy without entropy = -90.35770868 energy(sigma->0) = -90.34080857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1790731E-02 (-0.3038856E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0400498 magnetization
Broyden mixing:
rms(total) = 0.28093E-02 rms(broyden)= 0.28068E-02
rms(prec ) = 0.46068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7542
5.3263 2.6142 2.6142 1.0272 1.0272 1.1856 1.1856 1.2837 1.2837 0.9489
0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.87547908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24295369
PAW double counting = 5651.69055564 -5590.21605071
entropy T*S EENTRO = 0.02517215
eigenvalues EBANDS = -562.00744369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33414924 eV
energy without entropy = -90.35932139 energy(sigma->0) = -90.34253996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.1359590E-02 (-0.2422282E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0400562 magnetization
Broyden mixing:
rms(total) = 0.21426E-02 rms(broyden)= 0.21415E-02
rms(prec ) = 0.30462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
5.8370 2.7083 2.4255 1.5796 1.5796 1.0077 1.0077 1.1286 1.1286 0.9503
0.7963 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.96482639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24083188
PAW double counting = 5653.95065966 -5592.47667768
entropy T*S EENTRO = 0.02528439
eigenvalues EBANDS = -561.91692345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33550883 eV
energy without entropy = -90.36079322 energy(sigma->0) = -90.34393696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2484621E-03 (-0.1016734E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0399036 magnetization
Broyden mixing:
rms(total) = 0.25618E-02 rms(broyden)= 0.25605E-02
rms(prec ) = 0.35067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7629
6.4856 2.9687 2.4368 1.9578 1.3387 1.1060 1.1060 0.9053 0.7911 0.9413
0.9413 0.9697 0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.96831064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24010238
PAW double counting = 5653.87117129 -5592.39744000
entropy T*S EENTRO = 0.02535719
eigenvalues EBANDS = -561.91278025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33575729 eV
energy without entropy = -90.36111448 energy(sigma->0) = -90.34420969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.2455207E-03 (-0.7477780E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0399852 magnetization
Broyden mixing:
rms(total) = 0.64944E-03 rms(broyden)= 0.64649E-03
rms(prec ) = 0.10474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
7.2171 3.2553 2.4434 2.2534 1.0489 1.0489 1.0067 1.0067 1.1615 1.1615
0.9809 0.9809 0.7789 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.95921959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23792114
PAW double counting = 5653.36145696 -5591.88744742
entropy T*S EENTRO = 0.02524685
eigenvalues EBANDS = -561.92010351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33600281 eV
energy without entropy = -90.36124966 energy(sigma->0) = -90.34441843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1409260E-03 (-0.4008957E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0399949 magnetization
Broyden mixing:
rms(total) = 0.97151E-03 rms(broyden)= 0.97049E-03
rms(prec ) = 0.12828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7764
7.1603 3.3593 2.4013 2.4013 1.3254 1.3254 1.1706 1.1706 0.9356 0.9356
0.9886 0.8184 0.8184 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.94706082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23713165
PAW double counting = 5653.35205599 -5591.87786893
entropy T*S EENTRO = 0.02522916
eigenvalues EBANDS = -561.93177355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33614374 eV
energy without entropy = -90.36137290 energy(sigma->0) = -90.34455346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.1008142E-03 (-0.1012519E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0400277 magnetization
Broyden mixing:
rms(total) = 0.66599E-03 rms(broyden)= 0.66594E-03
rms(prec ) = 0.89266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8792
7.7431 4.2821 2.6320 2.6320 1.7453 0.9800 0.9800 1.3120 0.9712 0.9712
1.1444 1.1444 1.0151 0.8664 0.8664 0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.92841342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23638825
PAW double counting = 5653.28305003 -5591.80851728
entropy T*S EENTRO = 0.02523733
eigenvalues EBANDS = -561.95013222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33624455 eV
energy without entropy = -90.36148188 energy(sigma->0) = -90.34465700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3074165E-04 (-0.1202865E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0399605 magnetization
Broyden mixing:
rms(total) = 0.25829E-03 rms(broyden)= 0.25731E-03
rms(prec ) = 0.34415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
7.7340 4.3086 2.6144 2.6144 1.6201 1.4813 0.9697 0.9697 1.1489 1.1489
0.9780 0.9780 1.0005 0.8701 0.7975 0.7040 0.7040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.93407340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23698610
PAW double counting = 5653.57790498 -5592.10351005
entropy T*S EENTRO = 0.02526764
eigenvalues EBANDS = -561.94499333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33627530 eV
energy without entropy = -90.36154294 energy(sigma->0) = -90.34469784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3275217E-05 (-0.2375774E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0399605 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.17099156
-Hartree energ DENC = -2864.93665588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23704203
PAW double counting = 5653.50001340 -5592.02564880
entropy T*S EENTRO = 0.02526130
eigenvalues EBANDS = -561.94243337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33627857 eV
energy without entropy = -90.36153987 energy(sigma->0) = -90.34469900
--------------------------------------------------------------------------------------------------------
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 -79.7901 2 -79.7600 3 -79.5556 4 -79.4611 5 -93.1572
6 -93.2285 7 -92.8375 8 -92.9103 9 -39.7139 10 -39.6479
11 -39.7691 12 -39.7363 13 -39.3865 14 -39.3228 15 -39.7760
16 -39.8380 17 -39.8566 18 -43.7807
E-fermi : -5.7883 XC(G=0): -2.6458 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1737 2.00000
2 -23.9449 2.00000
3 -23.6356 2.00000
4 -23.2839 2.00000
5 -14.1111 2.00000
6 -13.3827 2.00000
7 -12.5368 2.00000
8 -11.6088 2.00000
9 -10.5655 2.00000
10 -9.6512 2.00000
11 -9.5637 2.00000
12 -9.2512 2.00000
13 -8.8821 2.00000
14 -8.7292 2.00000
15 -8.4378 2.00000
16 -8.0520 2.00000
17 -7.7926 2.00000
18 -7.7193 2.00000
19 -7.2380 2.00000
20 -6.8663 2.00000
21 -6.7459 2.00000
22 -6.5567 2.00000
23 -6.3017 2.00171
24 -5.9927 2.05451
25 -5.9360 1.94527
26 -0.0892 0.00000
27 0.0539 0.00000
28 0.3471 0.00000
29 0.5946 0.00000
30 0.6760 0.00000
31 1.3468 0.00000
32 1.3967 0.00000
33 1.5184 0.00000
34 1.6816 0.00000
35 1.7262 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1742 2.00000
2 -23.9454 2.00000
3 -23.6359 2.00000
4 -23.2844 2.00000
5 -14.1112 2.00000
6 -13.3832 2.00000
7 -12.5373 2.00000
8 -11.6088 2.00000
9 -10.5663 2.00000
10 -9.6500 2.00000
11 -9.5631 2.00000
12 -9.2504 2.00000
13 -8.8874 2.00000
14 -8.7304 2.00000
15 -8.4363 2.00000
16 -8.0584 2.00000
17 -7.7899 2.00000
18 -7.7150 2.00000
19 -7.2398 2.00000
20 -6.8698 2.00000
21 -6.7460 2.00000
22 -6.5587 2.00000
23 -6.3026 2.00167
24 -5.9923 2.05420
25 -5.9379 1.95117
26 -0.0171 0.00000
27 0.2015 0.00000
28 0.3340 0.00000
29 0.5674 0.00000
30 0.8288 0.00000
31 0.9323 0.00000
32 1.2725 0.00000
33 1.5225 0.00000
34 1.6146 0.00000
35 1.7029 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1742 2.00000
2 -23.9453 2.00000
3 -23.6361 2.00000
4 -23.2844 2.00000
5 -14.1109 2.00000
6 -13.3833 2.00000
7 -12.5381 2.00000
8 -11.6087 2.00000
9 -10.5621 2.00000
10 -9.6591 2.00000
11 -9.5616 2.00000
12 -9.2503 2.00000
13 -8.8802 2.00000
14 -8.7307 2.00000
15 -8.4414 2.00000
16 -8.0575 2.00000
17 -7.7934 2.00000
18 -7.7158 2.00000
19 -7.2385 2.00000
20 -6.8626 2.00000
21 -6.7491 2.00000
22 -6.5561 2.00000
23 -6.3049 2.00159
24 -5.9921 2.05399
25 -5.9338 1.93843
26 -0.0739 0.00000
27 0.1442 0.00000
28 0.5271 0.00000
29 0.5367 0.00000
30 0.6485 0.00000
31 1.0185 0.00000
32 1.3492 0.00000
33 1.4909 0.00000
34 1.6011 0.00000
35 1.6926 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1742 2.00000
2 -23.9454 2.00000
3 -23.6360 2.00000
4 -23.2844 2.00000
5 -14.1113 2.00000
6 -13.3830 2.00000
7 -12.5373 2.00000
8 -11.6093 2.00000
9 -10.5657 2.00000
10 -9.6515 2.00000
11 -9.5641 2.00000
12 -9.2515 2.00000
13 -8.8826 2.00000
14 -8.7298 2.00000
15 -8.4384 2.00000
16 -8.0526 2.00000
17 -7.7931 2.00000
18 -7.7200 2.00000
19 -7.2387 2.00000
20 -6.8673 2.00000
21 -6.7464 2.00000
22 -6.5575 2.00000
23 -6.3023 2.00168
24 -5.9934 2.05514
25 -5.9368 1.94771
26 -0.0883 0.00000
27 0.0597 0.00000
28 0.4724 0.00000
29 0.6629 0.00000
30 0.7351 0.00000
31 0.9416 0.00000
32 1.3869 0.00000
33 1.4821 0.00000
34 1.6140 0.00000
35 1.6685 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1740 2.00000
2 -23.9454 2.00000
3 -23.6361 2.00000
4 -23.2844 2.00000
5 -14.1109 2.00000
6 -13.3834 2.00000
7 -12.5381 2.00000
8 -11.6083 2.00000
9 -10.5626 2.00000
10 -9.6574 2.00000
11 -9.5605 2.00000
12 -9.2492 2.00000
13 -8.8849 2.00000
14 -8.7314 2.00000
15 -8.4393 2.00000
16 -8.0635 2.00000
17 -7.7903 2.00000
18 -7.7109 2.00000
19 -7.2397 2.00000
20 -6.8651 2.00000
21 -6.7487 2.00000
22 -6.5572 2.00000
23 -6.3050 2.00158
24 -5.9908 2.05279
25 -5.9352 1.94276
26 0.0060 0.00000
27 0.2405 0.00000
28 0.5005 0.00000
29 0.6224 0.00000
30 0.7103 0.00000
31 1.0561 0.00000
32 1.2268 0.00000
33 1.2765 0.00000
34 1.4099 0.00000
35 1.5435 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1740 2.00000
2 -23.9453 2.00000
3 -23.6360 2.00000
4 -23.2845 2.00000
5 -14.1109 2.00000
6 -13.3833 2.00000
7 -12.5381 2.00000
8 -11.6088 2.00000
9 -10.5620 2.00000
10 -9.6590 2.00000
11 -9.5616 2.00000
12 -9.2502 2.00000
13 -8.8802 2.00000
14 -8.7307 2.00000
15 -8.4415 2.00000
16 -8.0574 2.00000
17 -7.7933 2.00000
18 -7.7157 2.00000
19 -7.2386 2.00000
20 -6.8626 2.00000
21 -6.7490 2.00000
22 -6.5562 2.00000
23 -6.3048 2.00159
24 -5.9920 2.05391
25 -5.9338 1.93844
26 -0.0717 0.00000
27 0.1196 0.00000
28 0.5530 0.00000
29 0.7177 0.00000
30 0.8102 0.00000
31 0.9798 0.00000
32 1.0978 0.00000
33 1.3592 0.00000
34 1.4298 0.00000
35 1.5979 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1741 2.00000
2 -23.9456 2.00000
3 -23.6359 2.00000
4 -23.2844 2.00000
5 -14.1113 2.00000
6 -13.3832 2.00000
7 -12.5372 2.00000
8 -11.6088 2.00000
9 -10.5663 2.00000
10 -9.6500 2.00000
11 -9.5631 2.00000
12 -9.2504 2.00000
13 -8.8874 2.00000
14 -8.7305 2.00000
15 -8.4364 2.00000
16 -8.0584 2.00000
17 -7.7899 2.00000
18 -7.7148 2.00000
19 -7.2396 2.00000
20 -6.8700 2.00000
21 -6.7459 2.00000
22 -6.5585 2.00000
23 -6.3026 2.00167
24 -5.9922 2.05408
25 -5.9379 1.95124
26 -0.0185 0.00000
27 0.1689 0.00000
28 0.4730 0.00000
29 0.5921 0.00000
30 0.9298 0.00000
31 1.0127 0.00000
32 1.1003 0.00000
33 1.2865 0.00000
34 1.5336 0.00000
35 1.6190 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1736 2.00000
2 -23.9450 2.00000
3 -23.6357 2.00000
4 -23.2840 2.00000
5 -14.1108 2.00000
6 -13.3833 2.00000
7 -12.5379 2.00000
8 -11.6079 2.00000
9 -10.5622 2.00000
10 -9.6571 2.00000
11 -9.5603 2.00000
12 -9.2488 2.00000
13 -8.8847 2.00000
14 -8.7310 2.00000
15 -8.4391 2.00000
16 -8.0630 2.00000
17 -7.7895 2.00000
18 -7.7104 2.00000
19 -7.2391 2.00000
20 -6.8648 2.00000
21 -6.7477 2.00000
22 -6.5567 2.00000
23 -6.3044 2.00160
24 -5.9903 2.05231
25 -5.9346 1.94096
26 0.0147 0.00000
27 0.1852 0.00000
28 0.5502 0.00000
29 0.7344 0.00000
30 0.8978 0.00000
31 1.0746 0.00000
32 1.1814 0.00000
33 1.2106 0.00000
34 1.2751 0.00000
35 1.4572 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
13.698 -16.785 -0.025 -0.025 0.002 0.032 0.031 -0.003
-16.785 20.597 0.032 0.032 -0.003 -0.040 -0.040 0.003
-0.025 0.032 -10.271 0.012 -0.056 12.691 -0.016 0.075
-0.025 0.032 0.012 -10.257 0.043 -0.016 12.672 -0.057
0.002 -0.003 -0.056 0.043 -10.377 0.075 -0.057 12.832
0.032 -0.040 12.691 -0.016 0.075 -15.601 0.021 -0.100
0.031 -0.040 -0.016 12.672 -0.057 0.021 -15.575 0.077
-0.003 0.003 0.075 -0.057 12.832 -0.100 0.077 -15.791
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.089 0.084 -0.010 0.036 0.034 -0.004
0.578 0.140 0.082 0.080 -0.006 0.016 0.015 -0.002
0.089 0.082 2.272 -0.026 0.112 0.283 -0.016 0.077
0.084 0.080 -0.026 2.251 -0.084 -0.016 0.264 -0.059
-0.010 -0.006 0.112 -0.084 2.499 0.077 -0.058 0.431
0.036 0.016 0.283 -0.016 0.077 0.040 -0.005 0.022
0.034 0.015 -0.016 0.264 -0.058 -0.005 0.036 -0.016
-0.004 -0.002 0.077 -0.059 0.431 0.022 -0.016 0.083
------------------------ 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 701.70939 922.73316 -730.27351 -63.63826 -40.43225 -341.21176
Hartree 1373.23934 1376.26261 115.43873 -40.40775 -24.33334 -227.67298
E(xc) -203.97354 -203.39218 -204.11642 -0.06545 -0.03413 -0.34396
Local -2658.12286 -2860.49626 33.97121 101.19539 62.16077 552.33899
n-local 15.97978 15.79027 17.02368 0.39454 -0.18151 0.07120
augment 7.61900 7.05854 7.12190 0.05695 0.14074 0.86858
Kinetic 752.81780 729.96345 749.49768 2.08875 2.26860 15.69011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1980394 -4.5473439 -3.8036684 -0.3758395 -0.4111166 -0.2598162
in kB -5.1238262 -7.2856514 -6.0941512 -0.6021615 -0.6586817 -0.4162716
external PRESSURE = -6.1678763 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
-----------------------------------------------------------------------------------------------
-.443E+02 0.154E+03 0.794E+02 0.451E+02 -.164E+03 -.896E+02 -.648E+00 0.103E+02 0.102E+02 -.117E-03 0.474E-04 0.289E-03
-.989E+02 -.693E+02 -.634E+02 0.977E+02 0.700E+02 0.851E+02 0.132E+01 -.707E+00 -.218E+02 -.967E-05 -.178E-03 0.522E-03
0.110E+03 0.687E+02 -.994E+02 -.120E+03 -.718E+02 0.105E+03 0.994E+01 0.337E+01 -.561E+01 0.618E-04 -.762E-03 0.687E-03
0.148E+03 -.136E+03 0.630E+02 -.183E+03 0.148E+03 -.548E+02 0.352E+02 -.123E+02 -.851E+01 0.857E-03 -.533E-03 0.182E-03
0.707E+02 0.164E+03 -.940E+01 -.725E+02 -.166E+03 0.925E+01 0.170E+01 0.226E+01 0.132E+00 -.385E-03 0.248E-03 0.752E-03
-.145E+03 0.705E+02 0.583E+02 0.149E+03 -.718E+02 -.597E+02 -.347E+01 0.127E+01 0.152E+01 0.169E-03 0.706E-03 0.184E-03
0.210E+02 -.736E+02 -.143E+03 -.205E+02 0.767E+02 0.145E+03 -.457E+00 -.330E+01 -.222E+01 0.376E-03 -.791E-03 0.555E-03
-.314E+02 -.141E+03 0.585E+02 0.311E+02 0.144E+03 -.597E+02 0.122E+00 -.341E+01 0.128E+01 -.108E-03 -.586E-03 0.222E-03
0.197E+01 0.391E+02 -.344E+02 -.165E+01 -.410E+02 0.365E+02 -.300E+00 0.206E+01 -.231E+01 -.715E-05 -.563E-04 0.193E-03
0.311E+02 0.286E+02 0.331E+02 -.329E+02 -.296E+02 -.353E+02 0.181E+01 0.101E+01 0.236E+01 0.330E-04 -.314E-05 0.114E-04
-.230E+02 0.999E+01 0.484E+02 0.238E+02 -.101E+02 -.514E+02 -.809E+00 0.138E+00 0.304E+01 0.137E-04 0.859E-05 -.984E-04
-.397E+02 0.245E+02 -.200E+02 0.420E+02 -.258E+02 0.219E+02 -.227E+01 0.132E+01 -.180E+01 0.121E-04 0.915E-04 0.837E-04
0.294E+02 -.950E+01 -.442E+02 -.315E+02 0.971E+01 0.464E+02 0.212E+01 -.239E+00 -.237E+01 -.493E-04 -.437E-04 0.151E-03
-.221E+02 -.277E+02 -.342E+02 0.248E+02 0.289E+02 0.350E+02 -.269E+01 -.135E+01 -.862E+00 0.954E-04 0.197E-04 0.100E-03
0.155E+01 -.359E+02 -.202E+02 -.262E+01 0.378E+02 0.223E+02 0.109E+01 -.201E+01 -.212E+01 -.956E-04 0.422E-04 0.934E-04
0.143E+02 -.164E+02 0.401E+02 -.161E+02 0.164E+02 -.423E+02 0.194E+01 0.122E+00 0.223E+01 -.348E-04 -.178E-04 -.462E-04
-.322E+02 -.243E+02 0.172E+02 0.350E+02 0.253E+02 -.182E+02 -.279E+01 -.111E+01 0.920E+00 -.360E-04 -.693E-04 -.575E-04
-.285E+02 -.224E+02 0.889E+02 0.326E+02 0.231E+02 -.956E+02 -.413E+01 -.636E+00 0.698E+01 0.324E-03 -.275E-04 -.297E-03
-----------------------------------------------------------------------------------------------
-.377E+02 0.326E+01 0.190E+02 -.142E-13 0.462E-13 0.568E-13 0.377E+02 -.325E+01 -.190E+02 0.110E-02 -.191E-02 0.353E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70409 2.62308 4.90546 0.202041 0.024552 0.023635
5.90056 5.03606 5.21036 0.095295 0.050949 -0.111839
2.57547 3.64875 6.21153 0.020277 0.200683 0.201025
1.68317 6.02654 5.27262 0.037609 0.075923 -0.269305
3.24534 2.30011 5.58534 -0.107704 0.114086 -0.016425
6.09775 3.47066 4.72844 -0.003613 -0.011350 0.072568
2.35636 5.25093 6.56450 -0.033375 -0.191970 0.141551
5.77572 6.56403 4.57238 -0.252328 -0.035116 0.008401
3.39854 1.30033 6.69456 0.022908 0.099081 -0.200508
2.38031 1.80738 4.47048 0.027732 -0.053922 0.144256
6.47682 3.41935 3.28645 -0.046616 0.036018 0.006057
7.15557 2.85235 5.57377 -0.048069 0.030511 0.030427
1.36444 5.35864 7.66921 0.004149 -0.033082 -0.139569
3.64959 5.88340 6.96310 -0.030260 -0.173820 -0.085671
5.25319 7.51971 5.59503 0.015641 -0.162105 0.017827
4.78083 6.49843 3.43820 0.199091 0.088188 0.072038
7.09931 7.07717 4.11888 0.003392 -0.102510 -0.116486
2.20382 6.08824 4.45026 -0.106171 0.043882 0.222017
-----------------------------------------------------------------------------------
total drift: 0.007707 0.000548 0.009449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3362785706 eV
energy without entropy= -90.3615398659 energy(sigma->0) = -90.34469900
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.217
2 1.236 2.961 0.005 4.203
3 1.232 2.981 0.004 4.217
4 1.245 2.944 0.010 4.200
5 0.669 0.951 0.312 1.932
6 0.670 0.953 0.304 1.928
7 0.672 0.955 0.296 1.924
8 0.687 0.970 0.197 1.854
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.71 1.13 26.00
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): 157.733
User time (sec): 156.849
System time (sec): 0.884
Elapsed time (sec): 157.936
Maximum memory used (kb): 895428.
Average memory used (kb): N/A
Minor page faults: 175390
Major page faults: 0
Voluntary context switches: 3065