./iterations/neb0_image02_iter155_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 03:43:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.250 0.488- 6 1.64 5 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.320 0.363 0.687- 5 1.64 7 1.65
4 0.269 0.620 0.601- 18 0.96 7 1.66
5 0.329 0.240 0.580- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.587 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.509 0.724- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.549 0.647 0.365- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.335 0.112 0.656- 5 1.49
10 0.211 0.243 0.489- 5 1.49
11 0.650 0.267 0.320- 6 1.48
12 0.684 0.371 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.48
14 0.321 0.558 0.848- 7 1.49
15 0.418 0.708 0.326- 8 1.49
16 0.654 0.683 0.266- 8 1.49
17 0.588 0.702 0.499- 8 1.50
18 0.341 0.683 0.602- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464291700 0.249608790 0.488488190
0.529210710 0.483554450 0.371046170
0.320209270 0.363459640 0.687350420
0.268975640 0.619534900 0.600614610
0.328717770 0.239799760 0.580105730
0.586685910 0.341753950 0.430300950
0.253082850 0.509442030 0.723968200
0.548655360 0.646824300 0.364696690
0.335447210 0.112172440 0.656043210
0.211191400 0.243266960 0.489173040
0.650316260 0.266771690 0.319665400
0.684242540 0.371127680 0.538616510
0.106715150 0.491826130 0.741314610
0.321270820 0.557526900 0.847596400
0.417948890 0.707557040 0.325656820
0.654437130 0.683444180 0.265900120
0.588111540 0.701593950 0.498653470
0.340575950 0.683253150 0.601867590
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)
0.46429170 0.24960879 0.48848819
0.52921071 0.48355445 0.37104617
0.32020927 0.36345964 0.68735042
0.26897564 0.61953490 0.60061461
0.32871777 0.23979976 0.58010573
0.58668591 0.34175395 0.43030095
0.25308285 0.50944203 0.72396820
0.54865536 0.64682430 0.36469669
0.33544721 0.11217244 0.65604321
0.21119140 0.24326696 0.48917304
0.65031626 0.26677169 0.31966540
0.68424254 0.37112768 0.53861651
0.10671515 0.49182613 0.74131461
0.32127082 0.55752690 0.84759640
0.41794889 0.70755704 0.32565682
0.65443713 0.68344418 0.26590012
0.58811154 0.70159395 0.49865347
0.34057595 0.68325315 0.60186759
position of ions in cartesian coordinates (Angst):
4.64291700 2.49608790 4.88488190
5.29210710 4.83554450 3.71046170
3.20209270 3.63459640 6.87350420
2.68975640 6.19534900 6.00614610
3.28717770 2.39799760 5.80105730
5.86685910 3.41753950 4.30300950
2.53082850 5.09442030 7.23968200
5.48655360 6.46824300 3.64696690
3.35447210 1.12172440 6.56043210
2.11191400 2.43266960 4.89173040
6.50316260 2.66771690 3.19665400
6.84242540 3.71127680 5.38616510
1.06715150 4.91826130 7.41314610
3.21270820 5.57526900 8.47596400
4.17948890 7.07557040 3.25656820
6.54437130 6.83444180 2.65900120
5.88111540 7.01593950 4.98653470
3.40575950 6.83253150 6.01867590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3641637E+03 (-0.1433193E+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 = 866.55174582
-Hartree energ DENC = -2660.58097570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86087079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00602710
eigenvalues EBANDS = -274.39882998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.16365603 eV
energy without entropy = 364.15762893 energy(sigma->0) = 364.16164700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3614279E+03 (-0.3485524E+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 = 866.55174582
-Hartree energ DENC = -2660.58097570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86087079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00977182
eigenvalues EBANDS = -635.83051212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.73571861 eV
energy without entropy = 2.72594679 energy(sigma->0) = 2.73246134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9828571E+02 (-0.9794966E+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 = 866.55174582
-Hartree energ DENC = -2660.58097570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86087079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02174693
eigenvalues EBANDS = -734.12819509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54998925 eV
energy without entropy = -95.57173618 energy(sigma->0) = -95.55723823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4677429E+01 (-0.4665607E+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 = 866.55174582
-Hartree energ DENC = -2660.58097570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86087079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02831399
eigenvalues EBANDS = -738.81219072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22741782 eV
energy without entropy = -100.25573182 energy(sigma->0) = -100.23685582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9262408E-01 (-0.9259058E-01)
number of electron 50.0000194 magnetization
augmentation part 2.6738435 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2660.58097570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86087079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02788636
eigenvalues EBANDS = -738.90438717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32004191 eV
energy without entropy = -100.34792827 energy(sigma->0) = -100.32933736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8645320E+01 (-0.3094790E+01)
number of electron 50.0000166 magnetization
augmentation part 2.1112826 magnetization
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2763.67124096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63641642
PAW double counting = 3104.69550912 -3043.11203663
entropy T*S EENTRO = 0.02296877
eigenvalues EBANDS = -632.43323533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67472158 eV
energy without entropy = -91.69769035 energy(sigma->0) = -91.68237784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8167580E+00 (-0.1851238E+00)
number of electron 50.0000162 magnetization
augmentation part 2.0226753 magnetization
Broyden mixing:
rms(total) = 0.48407E+00 rms(broyden)= 0.48400E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1462 1.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2789.97166625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73604618
PAW double counting = 4734.99141822 -4673.51946490
entropy T*S EENTRO = 0.02135457
eigenvalues EBANDS = -607.30254845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85796362 eV
energy without entropy = -90.87931819 energy(sigma->0) = -90.86508181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3806315E+00 (-0.5553642E-01)
number of electron 50.0000163 magnetization
augmentation part 2.0466069 magnetization
Broyden mixing:
rms(total) = 0.16954E+00 rms(broyden)= 0.16953E+00
rms(prec ) = 0.23069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2032 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2804.73400338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96051605
PAW double counting = 5439.53879534 -5378.06747830
entropy T*S EENTRO = 0.02024890
eigenvalues EBANDS = -593.38230779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47733216 eV
energy without entropy = -90.49758107 energy(sigma->0) = -90.48408180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8714116E-01 (-0.1378880E-01)
number of electron 50.0000163 magnetization
augmentation part 2.0499280 magnetization
Broyden mixing:
rms(total) = 0.43063E-01 rms(broyden)= 0.43039E-01
rms(prec ) = 0.85659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
2.3827 1.1069 1.1069 1.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2820.87241442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00343890
PAW double counting = 5752.33865391 -5690.92475662
entropy T*S EENTRO = 0.01976708
eigenvalues EBANDS = -578.14177687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39019100 eV
energy without entropy = -90.40995808 energy(sigma->0) = -90.39678003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5661547E-02 (-0.4927088E-02)
number of electron 50.0000162 magnetization
augmentation part 2.0387995 magnetization
Broyden mixing:
rms(total) = 0.32860E-01 rms(broyden)= 0.32845E-01
rms(prec ) = 0.54909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
2.2613 2.2613 0.9146 1.1190 1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2829.77417975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37912575
PAW double counting = 5789.53626810 -5728.13727257
entropy T*S EENTRO = 0.01938729
eigenvalues EBANDS = -569.59475529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38452945 eV
energy without entropy = -90.40391675 energy(sigma->0) = -90.39099188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3451915E-02 (-0.7376731E-03)
number of electron 50.0000162 magnetization
augmentation part 2.0412881 magnetization
Broyden mixing:
rms(total) = 0.13668E-01 rms(broyden)= 0.13667E-01
rms(prec ) = 0.32620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.6765 1.9382 1.0469 1.1552 1.2324 1.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2830.47633594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31594006
PAW double counting = 5736.15567272 -5674.72307634
entropy T*S EENTRO = 0.01931649
eigenvalues EBANDS = -568.86639538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38798137 eV
energy without entropy = -90.40729785 energy(sigma->0) = -90.39442020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3288653E-02 (-0.7649541E-03)
number of electron 50.0000163 magnetization
augmentation part 2.0457997 magnetization
Broyden mixing:
rms(total) = 0.13723E-01 rms(broyden)= 0.13712E-01
rms(prec ) = 0.24123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.6315 2.6315 0.9626 1.1377 1.1377 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2832.94875552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38869509
PAW double counting = 5734.93443833 -5673.48815432
entropy T*S EENTRO = 0.01909172
eigenvalues EBANDS = -566.48348234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39127002 eV
energy without entropy = -90.41036174 energy(sigma->0) = -90.39763393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.2554155E-02 (-0.1973924E-03)
number of electron 50.0000162 magnetization
augmentation part 2.0441374 magnetization
Broyden mixing:
rms(total) = 0.82630E-02 rms(broyden)= 0.82611E-02
rms(prec ) = 0.15421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
3.3166 2.5578 2.0490 0.9274 1.0870 1.0870 1.0667 1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2833.85553403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37643919
PAW double counting = 5715.83198617 -5654.38348633
entropy T*S EENTRO = 0.01906623
eigenvalues EBANDS = -565.56919242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39382418 eV
energy without entropy = -90.41289040 energy(sigma->0) = -90.40017959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3111059E-02 (-0.1398966E-03)
number of electron 50.0000162 magnetization
augmentation part 2.0427284 magnetization
Broyden mixing:
rms(total) = 0.67009E-02 rms(broyden)= 0.66981E-02
rms(prec ) = 0.10115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
4.3218 2.4198 2.4198 1.1410 1.1410 1.0580 0.8938 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.37482109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41669246
PAW double counting = 5726.97668815 -5665.52889940
entropy T*S EENTRO = 0.01894565
eigenvalues EBANDS = -564.09243803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39693523 eV
energy without entropy = -90.41588089 energy(sigma->0) = -90.40325045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2005083E-02 (-0.3740989E-04)
number of electron 50.0000162 magnetization
augmentation part 2.0417320 magnetization
Broyden mixing:
rms(total) = 0.51086E-02 rms(broyden)= 0.51075E-02
rms(prec ) = 0.73880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
5.1687 2.6858 2.3439 1.4635 1.0529 1.0529 1.0751 1.0751 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.90999880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43127188
PAW double counting = 5731.29681759 -5669.85160269
entropy T*S EENTRO = 0.01890291
eigenvalues EBANDS = -563.57122824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39894032 eV
energy without entropy = -90.41784323 energy(sigma->0) = -90.40524129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1505864E-02 (-0.9662956E-04)
number of electron 50.0000162 magnetization
augmentation part 2.0439938 magnetization
Broyden mixing:
rms(total) = 0.38371E-02 rms(broyden)= 0.38319E-02
rms(prec ) = 0.52828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
5.9171 2.8815 2.6251 1.7839 1.0151 1.0151 1.1371 1.1371 1.1112 0.9401
0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.78838434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41249209
PAW double counting = 5724.28763883 -5662.83719383
entropy T*S EENTRO = 0.01890553
eigenvalues EBANDS = -563.68080148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40044618 eV
energy without entropy = -90.41935171 energy(sigma->0) = -90.40674802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7758283E-03 (-0.1605004E-04)
number of electron 50.0000162 magnetization
augmentation part 2.0437874 magnetization
Broyden mixing:
rms(total) = 0.24981E-02 rms(broyden)= 0.24979E-02
rms(prec ) = 0.31245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8702
6.4077 3.0495 2.4231 2.2236 1.0319 1.0319 1.1474 1.1474 1.0627 0.9972
0.9972 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.88109527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41412727
PAW double counting = 5727.18566264 -5665.73632933
entropy T*S EENTRO = 0.01891340
eigenvalues EBANDS = -563.58939774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40122201 eV
energy without entropy = -90.42013541 energy(sigma->0) = -90.40752648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2813904E-03 (-0.7908245E-05)
number of electron 50.0000162 magnetization
augmentation part 2.0436071 magnetization
Broyden mixing:
rms(total) = 0.99959E-03 rms(broyden)= 0.99858E-03
rms(prec ) = 0.13452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9457
6.9426 3.4380 2.4459 2.4459 1.6620 1.0428 1.0428 1.1889 1.1889 1.0582
1.0582 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.82421073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41038215
PAW double counting = 5727.52262109 -5666.07285293
entropy T*S EENTRO = 0.01889876
eigenvalues EBANDS = -563.64323877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40150340 eV
energy without entropy = -90.42040216 energy(sigma->0) = -90.40780299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1600678E-03 (-0.4426453E-05)
number of electron 50.0000162 magnetization
augmentation part 2.0430941 magnetization
Broyden mixing:
rms(total) = 0.77135E-03 rms(broyden)= 0.77037E-03
rms(prec ) = 0.98595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.3059 4.0171 2.6354 2.2191 1.6020 1.0471 1.0471 1.1778 1.1778 1.1113
1.1113 0.9556 0.8750 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.86538575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41326466
PAW double counting = 5729.70352688 -5668.25458210
entropy T*S EENTRO = 0.01888663
eigenvalues EBANDS = -563.60427080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40166347 eV
energy without entropy = -90.42055010 energy(sigma->0) = -90.40795901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1882916E-04 (-0.3929227E-06)
number of electron 50.0000162 magnetization
augmentation part 2.0431411 magnetization
Broyden mixing:
rms(total) = 0.61311E-03 rms(broyden)= 0.61305E-03
rms(prec ) = 0.76875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
7.5152 4.0456 2.5920 2.0339 2.0339 1.0573 1.0573 1.3564 1.3564 1.2000
1.2000 1.0234 0.9068 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.85432771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41258887
PAW double counting = 5729.23454882 -5667.78547452
entropy T*S EENTRO = 0.01889702
eigenvalues EBANDS = -563.61481181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40168230 eV
energy without entropy = -90.42057932 energy(sigma->0) = -90.40798131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4574325E-04 (-0.8386275E-06)
number of electron 50.0000162 magnetization
augmentation part 2.0432215 magnetization
Broyden mixing:
rms(total) = 0.36364E-03 rms(broyden)= 0.36347E-03
rms(prec ) = 0.47078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
7.7172 4.4461 2.6961 2.6961 2.2134 1.5609 1.0505 1.0505 1.0565 1.0565
1.0872 1.0872 0.9327 0.9327 0.8886 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.84223227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41231049
PAW double counting = 5728.10745276 -5666.65836185
entropy T*S EENTRO = 0.01890779
eigenvalues EBANDS = -563.62670199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40172804 eV
energy without entropy = -90.42063583 energy(sigma->0) = -90.40803064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1014438E-04 (-0.4151330E-06)
number of electron 50.0000162 magnetization
augmentation part 2.0432872 magnetization
Broyden mixing:
rms(total) = 0.22310E-03 rms(broyden)= 0.22291E-03
rms(prec ) = 0.27733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.7377 4.7481 2.8451 2.6801 2.1278 1.6030 1.1180 1.1180 1.0398 1.0398
1.1162 1.1162 0.9490 0.9490 0.9027 0.9027 0.7757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.83403159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41189609
PAW double counting = 5727.89843527 -5666.44923504
entropy T*S EENTRO = 0.01890034
eigenvalues EBANDS = -563.63460026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40173819 eV
energy without entropy = -90.42063853 energy(sigma->0) = -90.40803830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1735052E-05 (-0.1388457E-06)
number of electron 50.0000162 magnetization
augmentation part 2.0432872 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.55174582
-Hartree energ DENC = -2835.83415692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41187747
PAW double counting = 5728.07937252 -5666.63014152
entropy T*S EENTRO = 0.01889435
eigenvalues EBANDS = -563.63448285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40173992 eV
energy without entropy = -90.42063427 energy(sigma->0) = -90.40803804
--------------------------------------------------------------------------------------------------------
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 -79.7033 2 -79.6946 3 -79.6637 4 -79.6410 5 -93.0964
6 -93.0968 7 -93.0125 8 -92.8148 9 -39.6677 10 -39.6255
11 -39.6447 12 -39.6516 13 -39.5880 14 -39.6567 15 -39.7123
16 -39.7588 17 -39.8051 18 -44.1226
E-fermi : -5.7951 XC(G=0): -2.6633 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2303 2.00000
2 -24.0318 2.00000
3 -23.6920 2.00000
4 -23.3666 2.00000
5 -14.0897 2.00000
6 -13.3915 2.00000
7 -12.6375 2.00000
8 -11.6166 2.00000
9 -10.5606 2.00000
10 -9.7670 2.00000
11 -9.4647 2.00000
12 -9.3199 2.00000
13 -9.0030 2.00000
14 -8.6191 2.00000
15 -8.4748 2.00000
16 -8.1870 2.00000
17 -7.9116 2.00000
18 -7.6573 2.00000
19 -7.1277 2.00000
20 -6.8469 2.00000
21 -6.7066 2.00000
22 -6.5327 2.00000
23 -6.4581 2.00003
24 -6.1600 2.02700
25 -5.9514 1.97044
26 -0.0370 0.00000
27 0.0877 0.00000
28 0.5459 0.00000
29 0.6074 0.00000
30 0.7089 0.00000
31 1.1283 0.00000
32 1.4057 0.00000
33 1.5265 0.00000
34 1.5565 0.00000
35 1.7209 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2309 2.00000
2 -24.0323 2.00000
3 -23.6924 2.00000
4 -23.3671 2.00000
5 -14.0899 2.00000
6 -13.3919 2.00000
7 -12.6380 2.00000
8 -11.6169 2.00000
9 -10.5602 2.00000
10 -9.7670 2.00000
11 -9.4673 2.00000
12 -9.3202 2.00000
13 -9.0028 2.00000
14 -8.6197 2.00000
15 -8.4747 2.00000
16 -8.1867 2.00000
17 -7.9124 2.00000
18 -7.6579 2.00000
19 -7.1306 2.00000
20 -6.8481 2.00000
21 -6.7076 2.00000
22 -6.5329 2.00000
23 -6.4610 2.00003
24 -6.1540 2.02928
25 -5.9574 1.98585
26 0.0378 0.00000
27 0.1338 0.00000
28 0.5383 0.00000
29 0.6488 0.00000
30 0.7572 0.00000
31 0.8938 0.00000
32 1.2731 0.00000
33 1.4425 0.00000
34 1.6701 0.00000
35 1.7254 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2309 2.00000
2 -24.0322 2.00000
3 -23.6925 2.00000
4 -23.3671 2.00000
5 -14.0894 2.00000
6 -13.3916 2.00000
7 -12.6394 2.00000
8 -11.6172 2.00000
9 -10.5579 2.00000
10 -9.7674 2.00000
11 -9.4655 2.00000
12 -9.3227 2.00000
13 -9.0030 2.00000
14 -8.6186 2.00000
15 -8.4768 2.00000
16 -8.1890 2.00000
17 -7.9141 2.00000
18 -7.6563 2.00000
19 -7.1276 2.00000
20 -6.8473 2.00000
21 -6.7068 2.00000
22 -6.5378 2.00000
23 -6.4565 2.00003
24 -6.1606 2.02679
25 -5.9471 1.95841
26 -0.0154 0.00000
27 0.1192 0.00000
28 0.5161 0.00000
29 0.6205 0.00000
30 0.8969 0.00000
31 1.0079 0.00000
32 1.0734 0.00000
33 1.4851 0.00000
34 1.6042 0.00000
35 1.6702 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2307 2.00000
2 -24.0324 2.00000
3 -23.6924 2.00000
4 -23.3671 2.00000
5 -14.0900 2.00000
6 -13.3917 2.00000
7 -12.6380 2.00000
8 -11.6173 2.00000
9 -10.5605 2.00000
10 -9.7677 2.00000
11 -9.4656 2.00000
12 -9.3209 2.00000
13 -9.0027 2.00000
14 -8.6190 2.00000
15 -8.4752 2.00000
16 -8.1879 2.00000
17 -7.9126 2.00000
18 -7.6580 2.00000
19 -7.1298 2.00000
20 -6.8450 2.00000
21 -6.7071 2.00000
22 -6.5330 2.00000
23 -6.4606 2.00003
24 -6.1608 2.02671
25 -5.9524 1.97302
26 0.0282 0.00000
27 0.1391 0.00000
28 0.5131 0.00000
29 0.6211 0.00000
30 0.7369 0.00000
31 1.0241 0.00000
32 1.2028 0.00000
33 1.4653 0.00000
34 1.5988 0.00000
35 1.6619 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2308 2.00000
2 -24.0323 2.00000
3 -23.6924 2.00000
4 -23.3670 2.00000
5 -14.0894 2.00000
6 -13.3916 2.00000
7 -12.6394 2.00000
8 -11.6170 2.00000
9 -10.5572 2.00000
10 -9.7670 2.00000
11 -9.4676 2.00000
12 -9.3224 2.00000
13 -9.0022 2.00000
14 -8.6187 2.00000
15 -8.4765 2.00000
16 -8.1884 2.00000
17 -7.9145 2.00000
18 -7.6560 2.00000
19 -7.1297 2.00000
20 -6.8478 2.00000
21 -6.7066 2.00000
22 -6.5372 2.00000
23 -6.4585 2.00003
24 -6.1537 2.02938
25 -5.9522 1.97251
26 0.0475 0.00000
27 0.1428 0.00000
28 0.5625 0.00000
29 0.6872 0.00000
30 0.8107 0.00000
31 0.9917 0.00000
32 1.1660 0.00000
33 1.3099 0.00000
34 1.5045 0.00000
35 1.6415 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2308 2.00000
2 -24.0322 2.00000
3 -23.6923 2.00000
4 -23.3672 2.00000
5 -14.0895 2.00000
6 -13.3915 2.00000
7 -12.6395 2.00000
8 -11.6173 2.00000
9 -10.5574 2.00000
10 -9.7677 2.00000
11 -9.4658 2.00000
12 -9.3232 2.00000
13 -9.0020 2.00000
14 -8.6181 2.00000
15 -8.4768 2.00000
16 -8.1894 2.00000
17 -7.9147 2.00000
18 -7.6560 2.00000
19 -7.1289 2.00000
20 -6.8448 2.00000
21 -6.7062 2.00000
22 -6.5375 2.00000
23 -6.4585 2.00003
24 -6.1608 2.02670
25 -5.9471 1.95841
26 0.0218 0.00000
27 0.1632 0.00000
28 0.5396 0.00000
29 0.6537 0.00000
30 0.8177 0.00000
31 1.0303 0.00000
32 1.1498 0.00000
33 1.3017 0.00000
34 1.5255 0.00000
35 1.6630 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2307 2.00000
2 -24.0322 2.00000
3 -23.6923 2.00000
4 -23.3672 2.00000
5 -14.0899 2.00000
6 -13.3917 2.00000
7 -12.6381 2.00000
8 -11.6171 2.00000
9 -10.5598 2.00000
10 -9.7673 2.00000
11 -9.4675 2.00000
12 -9.3206 2.00000
13 -9.0019 2.00000
14 -8.6188 2.00000
15 -8.4747 2.00000
16 -8.1872 2.00000
17 -7.9128 2.00000
18 -7.6581 2.00000
19 -7.1319 2.00000
20 -6.8456 2.00000
21 -6.7071 2.00000
22 -6.5330 2.00000
23 -6.4625 2.00003
24 -6.1540 2.02928
25 -5.9571 1.98535
26 0.0591 0.00000
27 0.1955 0.00000
28 0.5797 0.00000
29 0.6529 0.00000
30 0.7869 0.00000
31 0.9751 0.00000
32 1.2253 0.00000
33 1.3177 0.00000
34 1.4482 0.00000
35 1.6782 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2304 2.00000
2 -24.0319 2.00000
3 -23.6920 2.00000
4 -23.3667 2.00000
5 -14.0893 2.00000
6 -13.3913 2.00000
7 -12.6393 2.00000
8 -11.6168 2.00000
9 -10.5565 2.00000
10 -9.7670 2.00000
11 -9.4676 2.00000
12 -9.3226 2.00000
13 -9.0010 2.00000
14 -8.6175 2.00000
15 -8.4760 2.00000
16 -8.1883 2.00000
17 -7.9145 2.00000
18 -7.6554 2.00000
19 -7.1304 2.00000
20 -6.8448 2.00000
21 -6.7055 2.00000
22 -6.5370 2.00000
23 -6.4598 2.00003
24 -6.1531 2.02960
25 -5.9516 1.97103
26 0.0825 0.00000
27 0.1840 0.00000
28 0.5442 0.00000
29 0.6610 0.00000
30 0.9110 0.00000
31 1.0961 0.00000
32 1.1482 0.00000
33 1.3015 0.00000
34 1.4066 0.00000
35 1.5908 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
13.683 -16.765 -0.040 -0.016 0.006 0.050 0.021 -0.008
-16.765 20.572 0.051 0.021 -0.008 -0.064 -0.026 0.010
-0.040 0.051 -10.254 0.021 -0.043 12.667 -0.029 0.058
-0.016 0.021 0.021 -10.262 0.067 -0.029 12.677 -0.090
0.006 -0.008 -0.043 0.067 -10.337 0.058 -0.090 12.778
0.050 -0.064 12.667 -0.029 0.058 -15.566 0.038 -0.078
0.021 -0.026 -0.029 12.677 -0.090 0.038 -15.581 0.120
-0.008 0.010 0.058 -0.090 12.778 -0.078 0.120 -15.716
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.139 0.056 -0.021 0.056 0.023 -0.009
0.577 0.140 0.129 0.052 -0.019 0.025 0.010 -0.004
0.139 0.129 2.279 -0.043 0.086 0.285 -0.029 0.059
0.056 0.052 -0.043 2.306 -0.135 -0.029 0.298 -0.092
-0.021 -0.019 0.086 -0.135 2.447 0.059 -0.092 0.399
0.056 0.025 0.285 -0.029 0.059 0.040 -0.008 0.017
0.023 0.010 -0.029 0.298 -0.092 -0.008 0.045 -0.026
-0.009 -0.004 0.059 -0.092 0.399 0.017 -0.026 0.073
------------------------ 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 -30.15511 951.89898 -55.19421 -13.61103 -130.27023 -595.76022
Hartree 722.92376 1373.00912 739.91082 -43.19364 -78.13262 -430.81705
E(xc) -204.27017 -203.49884 -204.43094 0.16945 -0.12599 -0.28356
Local -1273.42585 -2875.61404 -1278.94229 69.38867 203.24055 1015.06677
n-local 16.83286 16.68486 15.78828 0.33945 -0.25590 -0.36290
augment 7.29086 6.29597 8.16772 -0.79907 0.26490 0.39965
Kinetic 750.60550 720.82101 764.16736 -12.12339 5.55033 11.67349
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6650892 -2.8698704 -3.0002048 0.1704292 0.2710553 -0.0838195
in kB -4.2699455 -4.5980412 -4.8068601 0.2730578 0.4342787 -0.1342937
external PRESSURE = -4.5582823 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.173E+03 0.522E+02 0.452E+02 -.189E+03 -.589E+02 -.236E+01 0.164E+02 0.666E+01 0.393E-04 -.243E-03 0.380E-03
-.185E+02 -.401E+02 0.129E+03 0.322E+01 0.355E+02 -.139E+03 0.153E+02 0.464E+01 0.107E+02 0.722E-03 0.366E-03 0.243E-03
0.176E+02 0.618E+02 -.156E+03 -.636E+01 -.656E+02 0.171E+03 -.112E+02 0.384E+01 -.143E+02 0.324E-04 -.375E-03 0.252E-03
0.106E+03 -.140E+03 0.500E+02 -.134E+03 0.135E+03 -.743E+02 0.283E+02 0.536E+01 0.244E+02 -.370E-03 0.598E-03 0.109E-03
0.102E+03 0.141E+03 -.475E+01 -.104E+03 -.144E+03 0.428E+01 0.277E+01 0.224E+01 0.429E+00 -.189E-03 -.118E-03 0.426E-03
-.159E+03 0.602E+02 0.306E+02 0.163E+03 -.608E+02 -.307E+02 -.408E+01 0.607E+00 0.562E-01 0.573E-03 -.783E-03 0.378E-03
0.855E+02 -.465E+02 -.140E+03 -.874E+02 0.482E+02 0.143E+03 0.189E+01 -.156E+01 -.280E+01 -.546E-04 0.160E-03 -.114E-03
-.448E+02 -.143E+03 0.476E+02 0.450E+02 0.146E+03 -.478E+02 -.290E+00 -.320E+01 0.179E+00 0.994E-04 0.111E-02 0.228E-04
0.638E+01 0.443E+02 -.240E+02 -.623E+01 -.470E+02 0.256E+02 -.143E+00 0.273E+01 -.163E+01 -.385E-04 -.710E-04 0.476E-04
0.444E+02 0.158E+02 0.270E+02 -.469E+02 -.157E+02 -.290E+02 0.250E+01 -.729E-01 0.196E+01 -.385E-04 -.425E-04 0.720E-04
-.312E+02 0.270E+02 0.355E+02 0.326E+02 -.288E+02 -.380E+02 -.139E+01 0.163E+01 0.242E+01 0.529E-04 -.930E-04 -.116E-04
-.443E+02 -.242E+00 -.276E+02 0.464E+02 0.856E+00 0.300E+02 -.208E+01 -.613E+00 -.230E+01 0.621E-04 -.401E-04 0.626E-04
0.487E+02 -.119E+00 -.186E+02 -.519E+02 -.267E+00 0.190E+02 0.316E+01 0.359E+00 -.370E+00 -.313E-04 0.512E-05 0.250E-04
-.989E+01 -.183E+02 -.454E+02 0.113E+02 0.193E+02 0.480E+02 -.143E+01 -.994E+00 -.262E+01 -.872E-05 0.427E-04 0.305E-04
0.249E+02 -.286E+02 0.224E+02 -.275E+02 0.298E+02 -.232E+02 0.275E+01 -.125E+01 0.814E+00 0.406E-04 0.949E-04 0.253E-04
-.296E+02 -.205E+02 0.286E+02 0.318E+02 0.213E+02 -.306E+02 -.220E+01 -.771E+00 0.205E+01 -.155E-04 0.866E-04 -.622E-05
-.218E+02 -.286E+02 -.245E+02 0.227E+02 0.297E+02 0.272E+02 -.837E+00 -.112E+01 -.267E+01 -.303E-04 0.859E-04 0.954E-05
-.573E+02 -.792E+02 -.399E+01 0.642E+02 0.854E+02 0.394E+01 -.636E+01 -.588E+01 0.963E-01 -.222E-03 -.995E-04 0.286E-04
-----------------------------------------------------------------------------------------------
-.243E+02 -.223E+02 -.230E+02 -.853E-13 0.853E-13 -.657E-13 0.243E+02 0.223E+02 0.230E+02 0.622E-03 0.682E-03 0.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64292 2.49609 4.88488 0.100928 0.040789 -0.025781
5.29211 4.83554 3.71046 0.032696 -0.012222 -0.007311
3.20209 3.63460 6.87350 0.019076 0.112323 0.050109
2.68976 6.19535 6.00615 -0.462362 -0.492335 0.144703
3.28718 2.39800 5.80106 -0.039170 -0.050700 -0.036387
5.86686 3.41754 4.30301 -0.006859 -0.000234 -0.022516
2.53083 5.09442 7.23968 0.015214 0.137277 -0.104826
5.48655 6.46824 3.64697 -0.113537 0.126870 -0.016541
3.35447 1.12172 6.56043 0.006505 0.011308 0.018808
2.11191 2.43267 4.89173 -0.069302 -0.006334 -0.024325
6.50316 2.66772 3.19665 0.010099 -0.079917 -0.068441
6.84243 3.71128 5.38617 0.022083 0.000053 0.096968
1.06715 4.91826 7.41315 -0.010616 -0.027773 0.012877
3.21271 5.57527 8.47596 -0.020036 0.000272 -0.045381
4.17949 7.07557 3.25657 0.073308 -0.014892 -0.023122
6.54437 6.83444 2.65900 -0.022514 -0.019733 0.005997
5.88112 7.01594 4.98653 -0.010132 -0.058860 0.001874
3.40576 6.83253 6.01868 0.474617 0.334110 0.043297
-----------------------------------------------------------------------------------
total drift: 0.019252 0.000914 0.031211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4017399204 eV
energy without entropy= -90.4206342672 energy(sigma->0) = -90.40803804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.218
2 1.234 2.974 0.005 4.214
3 1.236 2.974 0.005 4.215
4 1.244 2.951 0.011 4.206
5 0.671 0.960 0.310 1.942
6 0.671 0.962 0.310 1.943
7 0.674 0.956 0.296 1.925
8 0.686 0.978 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.337
User time (sec): 160.425
System time (sec): 0.912
Elapsed time (sec): 161.558
Maximum memory used (kb): 886428.
Average memory used (kb): N/A
Minor page faults: 181114
Major page faults: 0
Voluntary context switches: 3221