iterations/neb0_image02_iter286_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 09:51:14
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 0.454 0.269 0.484- 6 1.63 5 1.64
2 0.539 0.494 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.696- 7 1.64 5 1.65
4 0.253 0.613 0.610- 18 0.97 7 1.66
5 0.325 0.241 0.581- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.585 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.503 0.734- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.565 0.656 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.348 0.112 0.651- 5 1.49
10 0.203 0.238 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.681 0.372 0.539- 6 1.49
13 0.095 0.483 0.756- 7 1.49
14 0.311 0.552 0.855- 7 1.49
15 0.438 0.720 0.316- 8 1.49
16 0.672 0.687 0.258- 8 1.49
17 0.605 0.708 0.492- 8 1.50
18 0.341 0.649 0.594- 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)
0.454422370 0.268512210 0.484186650
0.538907500 0.493797700 0.365535720
0.311316980 0.359435520 0.695737600
0.252587170 0.613025190 0.610407030
0.324904860 0.241408110 0.581323120
0.584549800 0.348830330 0.427911170
0.240293070 0.502718650 0.733935260
0.565410390 0.655955060 0.357309680
0.347520450 0.111759940 0.650882440
0.203377900 0.238193640 0.495416850
0.643799610 0.267850100 0.318632930
0.681489000 0.372408310 0.538825760
0.094543560 0.483134020 0.755558710
0.311105180 0.552314970 0.854815370
0.437553980 0.719869280 0.316478500
0.672348680 0.687022120 0.257852540
0.604744200 0.707719110 0.491970960
0.341211780 0.648564000 0.594277360
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)
0.45442237 0.26851221 0.48418665
0.53890750 0.49379770 0.36553572
0.31131698 0.35943552 0.69573760
0.25258717 0.61302519 0.61040703
0.32490486 0.24140811 0.58132312
0.58454980 0.34883033 0.42791117
0.24029307 0.50271865 0.73393526
0.56541039 0.65595506 0.35730968
0.34752045 0.11175994 0.65088244
0.20337790 0.23819364 0.49541685
0.64379961 0.26785010 0.31863293
0.68148900 0.37240831 0.53882576
0.09454356 0.48313402 0.75555871
0.31110518 0.55231497 0.85481537
0.43755398 0.71986928 0.31647850
0.67234868 0.68702212 0.25785254
0.60474420 0.70771911 0.49197096
0.34121178 0.64856400 0.59427736
position of ions in cartesian coordinates (Angst):
4.54422370 2.68512210 4.84186650
5.38907500 4.93797700 3.65535720
3.11316980 3.59435520 6.95737600
2.52587170 6.13025190 6.10407030
3.24904860 2.41408110 5.81323120
5.84549800 3.48830330 4.27911170
2.40293070 5.02718650 7.33935260
5.65410390 6.55955060 3.57309680
3.47520450 1.11759940 6.50882440
2.03377900 2.38193640 4.95416850
6.43799610 2.67850100 3.18632930
6.81489000 3.72408310 5.38825760
0.94543560 4.83134020 7.55558710
3.11105180 5.52314970 8.54815370
4.37553980 7.19869280 3.16478500
6.72348680 6.87022120 2.57852540
6.04744200 7.07719110 4.91970960
3.41211780 6.48564000 5.94277360
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
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) : 0.3655729E+03 (-0.1429749E+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 = 826.45880117
-Hartree energ DENC = -2621.12536187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79857779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01176739
eigenvalues EBANDS = -272.27219600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.57287168 eV
energy without entropy = 365.58463908 energy(sigma->0) = 365.57679415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3640491E+03 (-0.3522895E+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 = 826.45880117
-Hartree energ DENC = -2621.12536187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79857779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146788
eigenvalues EBANDS = -636.33452209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.52378086 eV
energy without entropy = 1.52231298 energy(sigma->0) = 1.52329157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9713540E+02 (-0.9680125E+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 = 826.45880117
-Hartree energ DENC = -2621.12536187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79857779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02269458
eigenvalues EBANDS = -733.49115199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61162234 eV
energy without entropy = -95.63431692 energy(sigma->0) = -95.61918720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4640109E+01 (-0.4629367E+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 = 826.45880117
-Hartree energ DENC = -2621.12536187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79857779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02865652
eigenvalues EBANDS = -738.13722291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25173133 eV
energy without entropy = -100.28038784 energy(sigma->0) = -100.26128350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9211044E-01 (-0.9207357E-01)
number of electron 49.9999950 magnetization
augmentation part 2.6708886 magnetization
Broyden mixing:
rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2621.12536187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79857779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02832547
eigenvalues EBANDS = -738.22900230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34384176 eV
energy without entropy = -100.37216723 energy(sigma->0) = -100.35328358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8675171E+01 (-0.3092770E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1084837 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2724.33882686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58789439
PAW double counting = 3103.46538274 -3041.87809890
entropy T*S EENTRO = 0.03070714
eigenvalues EBANDS = -631.62968142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66867055 eV
energy without entropy = -91.69937769 energy(sigma->0) = -91.67890626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8210028E+00 (-0.1820822E+00)
number of electron 49.9999959 magnetization
augmentation part 2.0204021 magnetization
Broyden mixing:
rms(total) = 0.48484E+00 rms(broyden)= 0.48477E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1406 1.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2750.70377168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69565702
PAW double counting = 4732.01494179 -4670.53725696
entropy T*S EENTRO = 0.03106862
eigenvalues EBANDS = -606.44225888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84766773 eV
energy without entropy = -90.87873635 energy(sigma->0) = -90.85802394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3782096E+00 (-0.5460823E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0422895 magnetization
Broyden mixing:
rms(total) = 0.17013E+00 rms(broyden)= 0.17011E+00
rms(prec ) = 0.22958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.1845 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2765.55220816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93394704
PAW double counting = 5444.12334338 -5382.64492149
entropy T*S EENTRO = 0.02707796
eigenvalues EBANDS = -592.45064925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46945815 eV
energy without entropy = -90.49653611 energy(sigma->0) = -90.47848414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8358847E-01 (-0.1296087E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0465885 magnetization
Broyden mixing:
rms(total) = 0.43024E-01 rms(broyden)= 0.43001E-01
rms(prec ) = 0.83685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.3668 1.1230 1.1230 1.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2781.01319689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94528354
PAW double counting = 5742.80390470 -5681.37693712
entropy T*S EENTRO = 0.02515179
eigenvalues EBANDS = -577.86402807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38586968 eV
energy without entropy = -90.41102147 energy(sigma->0) = -90.39425361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.3914444E-02 (-0.4505097E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0369897 magnetization
Broyden mixing:
rms(total) = 0.33097E-01 rms(broyden)= 0.33080E-01
rms(prec ) = 0.56572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.0647 2.0647 0.9478 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2788.44351172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27878418
PAW double counting = 5782.01745786 -5720.60563563
entropy T*S EENTRO = 0.02429615
eigenvalues EBANDS = -570.74729843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38195524 eV
energy without entropy = -90.40625138 energy(sigma->0) = -90.39005395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4613224E-02 (-0.1078494E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0429364 magnetization
Broyden mixing:
rms(total) = 0.13330E-01 rms(broyden)= 0.13317E-01
rms(prec ) = 0.34031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.6535 2.0827 1.0664 1.0664 1.1080 1.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2789.30014166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21869793
PAW double counting = 5727.72075108 -5666.27338073
entropy T*S EENTRO = 0.02481204
eigenvalues EBANDS = -569.87125947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38656846 eV
energy without entropy = -90.41138050 energy(sigma->0) = -90.39483914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1857912E-02 (-0.5651328E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0414044 magnetization
Broyden mixing:
rms(total) = 0.12234E-01 rms(broyden)= 0.12231E-01
rms(prec ) = 0.23647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.6205 2.6205 0.9319 1.1537 1.1537 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2792.61491110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34560930
PAW double counting = 5742.47818835 -5681.03091126
entropy T*S EENTRO = 0.02444554
eigenvalues EBANDS = -566.68479956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38842637 eV
energy without entropy = -90.41287191 energy(sigma->0) = -90.39657488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3139097E-02 (-0.2594678E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0409389 magnetization
Broyden mixing:
rms(total) = 0.84858E-02 rms(broyden)= 0.84812E-02
rms(prec ) = 0.15454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
2.8591 2.6145 1.9147 0.9203 1.1235 1.1235 1.0217 1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2793.56820226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33384230
PAW double counting = 5721.67534979 -5660.21890708
entropy T*S EENTRO = 0.02389881
eigenvalues EBANDS = -565.73149940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39156547 eV
energy without entropy = -90.41546428 energy(sigma->0) = -90.39953174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3187287E-02 (-0.1208648E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0400279 magnetization
Broyden mixing:
rms(total) = 0.68508E-02 rms(broyden)= 0.68493E-02
rms(prec ) = 0.10342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
4.2179 2.6274 2.1102 1.1620 1.1620 0.9540 1.0318 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2794.93232477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37075135
PAW double counting = 5729.07228413 -5667.61406159
entropy T*S EENTRO = 0.02373941
eigenvalues EBANDS = -564.40909365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39475276 eV
energy without entropy = -90.41849216 energy(sigma->0) = -90.40266589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1412721E-02 (-0.3173094E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0394285 magnetization
Broyden mixing:
rms(total) = 0.34880E-02 rms(broyden)= 0.34867E-02
rms(prec ) = 0.57960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7720
5.1086 2.6749 2.2706 1.4708 1.0561 1.0561 1.1219 1.1219 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.44418246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37760066
PAW double counting = 5726.37476277 -5664.91690861
entropy T*S EENTRO = 0.02377540
eigenvalues EBANDS = -563.90516559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39616548 eV
energy without entropy = -90.41994087 energy(sigma->0) = -90.40409061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1771093E-02 (-0.6868325E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0402538 magnetization
Broyden mixing:
rms(total) = 0.38714E-02 rms(broyden)= 0.38678E-02
rms(prec ) = 0.52682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
5.5206 2.6194 2.6194 1.4267 1.0578 1.0578 1.0676 1.0676 1.0777 1.0777
0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.52030936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37191065
PAW double counting = 5726.23767865 -5664.77857014
entropy T*S EENTRO = 0.02397224
eigenvalues EBANDS = -563.82657098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39793657 eV
energy without entropy = -90.42190881 energy(sigma->0) = -90.40592732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4873584E-03 (-0.1813751E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0401850 magnetization
Broyden mixing:
rms(total) = 0.22584E-02 rms(broyden)= 0.22575E-02
rms(prec ) = 0.29583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
5.9411 2.8067 2.4184 1.6908 1.0458 1.0458 1.1011 1.1011 0.9385 0.9385
0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.55213506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37208440
PAW double counting = 5727.24670617 -5665.78848777
entropy T*S EENTRO = 0.02392768
eigenvalues EBANDS = -563.79447170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39842393 eV
energy without entropy = -90.42235160 energy(sigma->0) = -90.40639982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1354331E-03 (-0.4537344E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0401541 magnetization
Broyden mixing:
rms(total) = 0.14253E-02 rms(broyden)= 0.14248E-02
rms(prec ) = 0.20107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
6.4409 3.0152 2.5862 1.9412 1.1582 1.1582 1.0809 0.9497 0.8704 1.0010
1.0010 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.52296775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36932440
PAW double counting = 5726.55769204 -5665.09931475
entropy T*S EENTRO = 0.02389703
eigenvalues EBANDS = -563.82114269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39855936 eV
energy without entropy = -90.42245639 energy(sigma->0) = -90.40652504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.2977797E-03 (-0.4803109E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0401304 magnetization
Broyden mixing:
rms(total) = 0.67503E-03 rms(broyden)= 0.67413E-03
rms(prec ) = 0.92268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
6.8657 3.6472 2.6044 2.2655 1.4077 1.0180 1.0180 1.1198 1.1198 0.9948
0.9948 0.9505 0.9505 0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.51539754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36780481
PAW double counting = 5727.45015540 -5665.99184189
entropy T*S EENTRO = 0.02384668
eigenvalues EBANDS = -563.82737697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39885714 eV
energy without entropy = -90.42270382 energy(sigma->0) = -90.40680604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9405974E-04 (-0.1032899E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0400890 magnetization
Broyden mixing:
rms(total) = 0.54604E-03 rms(broyden)= 0.54595E-03
rms(prec ) = 0.72425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
7.2714 4.0757 2.6693 2.3750 1.5785 0.9506 0.9506 1.0604 1.0604 1.1407
1.1407 0.9642 0.9642 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.51387837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36726089
PAW double counting = 5727.41139217 -5665.95327546
entropy T*S EENTRO = 0.02384785
eigenvalues EBANDS = -563.82825064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39895120 eV
energy without entropy = -90.42279905 energy(sigma->0) = -90.40690048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.4347040E-04 (-0.6213713E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0400051 magnetization
Broyden mixing:
rms(total) = 0.30510E-03 rms(broyden)= 0.30498E-03
rms(prec ) = 0.41129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
7.5158 4.3297 2.6530 2.0675 2.0675 1.6113 1.0002 1.0002 1.0424 1.0424
1.1175 1.1175 1.0542 1.0542 0.9016 0.8305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.51352400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36750359
PAW double counting = 5727.39982903 -5665.94194721
entropy T*S EENTRO = 0.02385006
eigenvalues EBANDS = -563.82865850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39899467 eV
energy without entropy = -90.42284473 energy(sigma->0) = -90.40694469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2760391E-04 (-0.9178177E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0400222 magnetization
Broyden mixing:
rms(total) = 0.43924E-03 rms(broyden)= 0.43893E-03
rms(prec ) = 0.55440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8817
7.7604 4.4633 2.6289 2.4972 1.9985 1.5469 0.9958 0.9958 1.0838 1.0838
1.1205 1.1205 0.9612 0.9612 1.0391 0.9170 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.50657291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36746691
PAW double counting = 5726.98534141 -5665.52742678
entropy T*S EENTRO = 0.02385610
eigenvalues EBANDS = -563.83563937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39902228 eV
energy without entropy = -90.42287838 energy(sigma->0) = -90.40697431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4397385E-05 (-0.1527539E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0400222 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.45880117
-Hartree energ DENC = -2795.50511963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36735368
PAW double counting = 5726.86840321 -5665.41042516
entropy T*S EENTRO = 0.02385046
eigenvalues EBANDS = -563.83704158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39902667 eV
energy without entropy = -90.42287713 energy(sigma->0) = -90.40697683
--------------------------------------------------------------------------------------------------------
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 -79.7621 2 -79.7215 3 -79.6253 4 -79.5724 5 -93.1701
6 -93.1482 7 -92.9181 8 -92.8526 9 -39.7072 10 -39.7142
11 -39.6745 12 -39.6990 13 -39.5860 14 -39.5239 15 -39.7974
16 -39.8293 17 -39.8674 18 -43.9517
E-fermi : -5.8563 XC(G=0): -2.6783 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2111 2.00000
2 -24.0210 2.00000
3 -23.6706 2.00000
4 -23.3593 2.00000
5 -14.1614 2.00000
6 -13.3358 2.00000
7 -12.5969 2.00000
8 -11.5950 2.00000
9 -10.5745 2.00000
10 -9.7296 2.00000
11 -9.5001 2.00000
12 -9.2636 2.00000
13 -9.0232 2.00000
14 -8.6667 2.00000
15 -8.4498 2.00000
16 -8.2127 2.00000
17 -8.0084 2.00000
18 -7.7201 2.00000
19 -7.1384 2.00000
20 -6.8454 2.00000
21 -6.7567 2.00000
22 -6.5394 2.00002
23 -6.3476 2.00281
24 -6.1724 2.04796
25 -6.0037 1.94414
26 -0.1300 0.00000
27 0.0936 0.00000
28 0.5091 0.00000
29 0.6064 0.00000
30 0.6829 0.00000
31 1.0796 0.00000
32 1.4034 0.00000
33 1.4729 0.00000
34 1.5693 0.00000
35 1.7195 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0215 2.00000
3 -23.6712 2.00000
4 -23.3599 2.00000
5 -14.1616 2.00000
6 -13.3361 2.00000
7 -12.5975 2.00000
8 -11.5953 2.00000
9 -10.5742 2.00000
10 -9.7294 2.00000
11 -9.5028 2.00000
12 -9.2638 2.00000
13 -9.0229 2.00000
14 -8.6671 2.00000
15 -8.4500 2.00000
16 -8.2121 2.00000
17 -8.0093 2.00000
18 -7.7212 2.00000
19 -7.1410 2.00000
20 -6.8469 2.00000
21 -6.7570 2.00000
22 -6.5404 2.00001
23 -6.3496 2.00269
24 -6.1662 2.05078
25 -6.0101 1.96345
26 -0.0948 0.00000
27 0.1760 0.00000
28 0.5550 0.00000
29 0.6205 0.00000
30 0.7245 0.00000
31 0.8654 0.00000
32 1.2539 0.00000
33 1.4392 0.00000
34 1.6077 0.00000
35 1.7072 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0215 2.00000
3 -23.6712 2.00000
4 -23.3598 2.00000
5 -14.1614 2.00000
6 -13.3360 2.00000
7 -12.5981 2.00000
8 -11.5956 2.00000
9 -10.5722 2.00000
10 -9.7321 2.00000
11 -9.5006 2.00000
12 -9.2644 2.00000
13 -9.0232 2.00000
14 -8.6656 2.00000
15 -8.4507 2.00000
16 -8.2149 2.00000
17 -8.0118 2.00000
18 -7.7189 2.00000
19 -7.1384 2.00000
20 -6.8484 2.00000
21 -6.7600 2.00000
22 -6.5417 2.00001
23 -6.3439 2.00304
24 -6.1733 2.04750
25 -6.0002 1.93302
26 -0.1162 0.00000
27 0.1957 0.00000
28 0.4916 0.00000
29 0.5957 0.00000
30 0.8558 0.00000
31 0.9862 0.00000
32 1.0210 0.00000
33 1.4144 0.00000
34 1.5459 0.00000
35 1.6790 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0215 2.00000
3 -23.6712 2.00000
4 -23.3598 2.00000
5 -14.1617 2.00000
6 -13.3359 2.00000
7 -12.5975 2.00000
8 -11.5956 2.00000
9 -10.5745 2.00000
10 -9.7303 2.00000
11 -9.5007 2.00000
12 -9.2653 2.00000
13 -9.0221 2.00000
14 -8.6666 2.00000
15 -8.4505 2.00000
16 -8.2139 2.00000
17 -8.0096 2.00000
18 -7.7204 2.00000
19 -7.1398 2.00000
20 -6.8449 2.00000
21 -6.7574 2.00000
22 -6.5401 2.00001
23 -6.3488 2.00273
24 -6.1735 2.04743
25 -6.0041 1.94565
26 -0.1012 0.00000
27 0.1753 0.00000
28 0.4903 0.00000
29 0.5807 0.00000
30 0.7590 0.00000
31 1.0040 0.00000
32 1.1533 0.00000
33 1.4238 0.00000
34 1.5512 0.00000
35 1.6613 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0216 2.00000
3 -23.6711 2.00000
4 -23.3598 2.00000
5 -14.1614 2.00000
6 -13.3360 2.00000
7 -12.5982 2.00000
8 -11.5954 2.00000
9 -10.5716 2.00000
10 -9.7313 2.00000
11 -9.5030 2.00000
12 -9.2642 2.00000
13 -9.0223 2.00000
14 -8.6656 2.00000
15 -8.4505 2.00000
16 -8.2140 2.00000
17 -8.0121 2.00000
18 -7.7192 2.00000
19 -7.1402 2.00000
20 -6.8490 2.00000
21 -6.7593 2.00000
22 -6.5416 2.00001
23 -6.3448 2.00298
24 -6.1667 2.05056
25 -6.0062 1.95182
26 -0.0772 0.00000
27 0.2351 0.00000
28 0.5246 0.00000
29 0.6776 0.00000
30 0.8132 0.00000
31 0.9580 0.00000
32 1.1646 0.00000
33 1.2827 0.00000
34 1.4589 0.00000
35 1.5641 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0215 2.00000
3 -23.6712 2.00000
4 -23.3597 2.00000
5 -14.1615 2.00000
6 -13.3357 2.00000
7 -12.5983 2.00000
8 -11.5957 2.00000
9 -10.5718 2.00000
10 -9.7324 2.00000
11 -9.5008 2.00000
12 -9.2657 2.00000
13 -9.0215 2.00000
14 -8.6647 2.00000
15 -8.4510 2.00000
16 -8.2156 2.00000
17 -8.0125 2.00000
18 -7.7185 2.00000
19 -7.1389 2.00000
20 -6.8470 2.00000
21 -6.7599 2.00000
22 -6.5416 2.00001
23 -6.3442 2.00302
24 -6.1739 2.04723
25 -6.0000 1.93232
26 -0.0957 0.00000
27 0.2301 0.00000
28 0.5559 0.00000
29 0.6240 0.00000
30 0.8093 0.00000
31 0.9665 0.00000
32 1.1064 0.00000
33 1.2653 0.00000
34 1.4788 0.00000
35 1.6513 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0215 2.00000
3 -23.6711 2.00000
4 -23.3598 2.00000
5 -14.1617 2.00000
6 -13.3358 2.00000
7 -12.5976 2.00000
8 -11.5954 2.00000
9 -10.5739 2.00000
10 -9.7295 2.00000
11 -9.5029 2.00000
12 -9.2651 2.00000
13 -9.0214 2.00000
14 -8.6662 2.00000
15 -8.4503 2.00000
16 -8.2131 2.00000
17 -8.0097 2.00000
18 -7.7205 2.00000
19 -7.1418 2.00000
20 -6.8455 2.00000
21 -6.7571 2.00000
22 -6.5403 2.00001
23 -6.3500 2.00266
24 -6.1663 2.05074
25 -6.0103 1.96383
26 -0.0748 0.00000
27 0.2263 0.00000
28 0.5830 0.00000
29 0.6190 0.00000
30 0.7743 0.00000
31 0.9895 0.00000
32 1.2135 0.00000
33 1.2982 0.00000
34 1.4105 0.00000
35 1.6205 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2111 2.00000
2 -24.0212 2.00000
3 -23.6708 2.00000
4 -23.3594 2.00000
5 -14.1613 2.00000
6 -13.3355 2.00000
7 -12.5982 2.00000
8 -11.5951 2.00000
9 -10.5710 2.00000
10 -9.7312 2.00000
11 -9.5028 2.00000
12 -9.2651 2.00000
13 -9.0204 2.00000
14 -8.6642 2.00000
15 -8.4503 2.00000
16 -8.2143 2.00000
17 -8.0123 2.00000
18 -7.7182 2.00000
19 -7.1404 2.00000
20 -6.8472 2.00000
21 -6.7590 2.00000
22 -6.5411 2.00001
23 -6.3447 2.00299
24 -6.1664 2.05072
25 -6.0055 1.94980
26 -0.0508 0.00000
27 0.2669 0.00000
28 0.5020 0.00000
29 0.6855 0.00000
30 0.9113 0.00000
31 1.0723 0.00000
32 1.1245 0.00000
33 1.3050 0.00000
34 1.3579 0.00000
35 1.5126 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
13.694 -16.780 -0.027 -0.019 -0.002 0.034 0.024 0.003
-16.780 20.591 0.034 0.024 0.003 -0.043 -0.031 -0.004
-0.027 0.034 -10.259 0.025 -0.048 12.675 -0.033 0.065
-0.019 0.024 0.025 -10.275 0.068 -0.033 12.696 -0.091
-0.002 0.003 -0.048 0.068 -10.350 0.065 -0.091 12.795
0.034 -0.043 12.675 -0.033 0.065 -15.578 0.045 -0.087
0.024 -0.031 -0.033 12.696 -0.091 0.045 -15.606 0.122
0.003 -0.004 0.065 -0.091 12.795 -0.087 0.122 -15.740
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.095 0.064 0.009 0.038 0.026 0.003
0.584 0.140 0.087 0.062 0.006 0.017 0.012 0.001
0.095 0.087 2.277 -0.049 0.099 0.280 -0.033 0.066
0.064 0.062 -0.049 2.314 -0.141 -0.033 0.302 -0.094
0.009 0.006 0.099 -0.141 2.456 0.066 -0.094 0.402
0.038 0.017 0.280 -0.033 0.066 0.039 -0.010 0.019
0.026 0.012 -0.033 0.302 -0.094 -0.010 0.046 -0.026
0.003 0.001 0.066 -0.094 0.402 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 27.52313 819.27920 -20.34561 10.06323 -151.54597 -606.32101
Hartree 755.32012 1282.38429 757.79852 -22.76351 -86.38777 -425.49114
E(xc) -204.11895 -203.60375 -204.36124 0.14069 -0.17470 -0.36152
Local -1355.87332 -2662.09823 -1329.85888 22.55593 229.64808 1014.95292
n-local 17.08142 16.33280 16.39381 0.39352 -0.27013 -0.38387
augment 6.79025 6.87764 8.01557 -0.58890 0.41748 0.69891
Kinetic 742.84997 730.56353 761.60228 -9.86937 8.20297 16.86948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8943226 -2.7314688 -3.2225042 -0.0684055 -0.1100424 -0.0362215
in kB -4.6372180 -4.3762973 -5.1630232 -0.1095977 -0.1763075 -0.0580333
external PRESSURE = -4.7255128 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
-----------------------------------------------------------------------------------------------
-.265E+02 0.150E+03 0.609E+02 0.256E+02 -.161E+03 -.687E+02 0.761E+00 0.110E+02 0.794E+01 0.285E-03 0.133E-03 0.387E-03
-.206E+02 -.436E+02 0.121E+03 0.617E+01 0.396E+02 -.132E+03 0.144E+02 0.393E+01 0.110E+02 -.487E-03 0.301E-04 -.280E-03
0.131E+02 0.713E+02 -.156E+03 -.175E+01 -.761E+02 0.170E+03 -.113E+02 0.450E+01 -.150E+02 0.279E-03 0.561E-04 0.111E-02
0.112E+03 -.157E+03 0.469E+02 -.147E+03 0.163E+03 -.639E+02 0.346E+02 -.661E+01 0.171E+02 0.785E-03 0.136E-03 0.874E-03
0.920E+02 0.146E+03 -.189E+01 -.945E+02 -.148E+03 0.163E+01 0.264E+01 0.287E+01 0.379E+00 -.734E-03 0.534E-03 0.170E-02
-.154E+03 0.660E+02 0.268E+02 0.158E+03 -.671E+02 -.267E+02 -.370E+01 0.119E+01 -.180E+00 0.483E-03 0.131E-02 -.529E-03
0.871E+02 -.447E+02 -.141E+03 -.882E+02 0.463E+02 0.143E+03 0.107E+01 -.144E+01 -.233E+01 0.536E-03 -.137E-02 0.632E-03
-.470E+02 -.142E+03 0.432E+02 0.471E+02 0.145E+03 -.432E+02 -.847E-01 -.305E+01 -.274E-01 -.313E-03 -.869E-03 0.194E-03
0.122E+01 0.454E+02 -.219E+02 -.764E+00 -.482E+02 0.234E+02 -.487E+00 0.277E+01 -.149E+01 -.598E-04 -.654E-04 0.143E-03
0.438E+02 0.176E+02 0.256E+02 -.464E+02 -.177E+02 -.275E+02 0.258E+01 0.702E-01 0.184E+01 -.781E-04 -.189E-04 0.106E-03
-.294E+02 0.291E+02 0.346E+02 0.307E+02 -.309E+02 -.370E+02 -.128E+01 0.175E+01 0.237E+01 0.232E-04 0.650E-05 -.449E-04
-.429E+02 0.163E+01 -.283E+02 0.449E+02 -.116E+01 0.306E+02 -.204E+01 -.485E+00 -.233E+01 0.388E-04 0.412E-04 0.535E-04
0.476E+02 0.948E+00 -.194E+02 -.507E+02 -.133E+01 0.199E+02 0.313E+01 0.415E+00 -.472E+00 0.246E-05 -.535E-04 0.642E-04
-.106E+02 -.189E+02 -.447E+02 0.121E+02 0.199E+02 0.474E+02 -.151E+01 -.106E+01 -.258E+01 0.241E-04 -.262E-04 -.159E-04
0.242E+02 -.290E+02 0.204E+02 -.270E+02 0.304E+02 -.214E+02 0.272E+01 -.134E+01 0.878E+00 0.321E-04 -.253E-04 0.470E-04
-.296E+02 -.192E+02 0.281E+02 0.318E+02 0.198E+02 -.302E+02 -.222E+01 -.649E+00 0.208E+01 -.425E-04 0.225E-05 -.698E-05
-.202E+02 -.278E+02 -.256E+02 0.210E+02 0.289E+02 0.284E+02 -.834E+00 -.107E+01 -.274E+01 -.880E-04 -.273E-04 0.200E-04
-.709E+02 -.551E+02 0.126E+02 0.785E+02 0.585E+02 -.143E+02 -.753E+01 -.321E+01 0.158E+01 0.717E-03 0.272E-03 -.193E-04
-----------------------------------------------------------------------------------------------
-.310E+02 -.957E+01 -.180E+02 -.142E-13 0.284E-13 0.480E-13 0.310E+02 0.955E+01 0.180E+02 0.140E-02 0.639E-04 0.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54422 2.68512 4.84187 -0.161011 -0.100941 0.086521
5.38908 4.93798 3.65536 0.048356 -0.117150 0.022818
3.11317 3.59436 6.95738 0.062382 -0.352781 -0.198545
2.52587 6.13025 6.10407 -0.143961 -0.169983 0.121148
3.24905 2.41408 5.81323 0.109635 0.177770 0.119133
5.84550 3.48830 4.27911 0.085604 0.122666 -0.095919
2.40293 5.02719 7.33935 -0.039466 0.186689 -0.032075
5.65410 6.55955 3.57310 -0.035304 0.003802 -0.060079
3.47520 1.11760 6.50882 -0.026439 0.047357 0.006393
2.03378 2.38194 4.95417 -0.020997 -0.000699 0.007627
6.43800 2.67850 3.18633 0.017281 -0.035356 -0.009505
6.81489 3.72408 5.38826 -0.006735 -0.013293 0.021531
0.94544 4.83134 7.55559 0.027560 0.035009 -0.037771
3.11105 5.52315 8.54815 -0.005104 -0.013703 0.060002
4.37554 7.19869 3.16479 -0.035755 0.067052 -0.029455
6.72349 6.87022 2.57853 -0.008603 0.004099 0.045420
6.04744 7.07719 4.91971 0.030765 0.022671 0.026167
3.41212 6.48564 5.94277 0.101793 0.136791 -0.053411
-----------------------------------------------------------------------------------
total drift: -0.022799 -0.019062 0.013695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3990266724 eV
energy without entropy= -90.4228771303 energy(sigma->0) = -90.40697683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.975 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.247 2.941 0.011 4.198
5 0.670 0.952 0.303 1.925
6 0.670 0.961 0.313 1.944
7 0.676 0.962 0.298 1.936
8 0.687 0.982 0.205 1.874
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.172
User time (sec): 159.324
System time (sec): 0.848
Elapsed time (sec): 160.618
Maximum memory used (kb): 887948.
Average memory used (kb): N/A
Minor page faults: 152925
Major page faults: 0
Voluntary context switches: 5189