iterations/neb0_image02_iter138_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 02:55:13
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 0.467 0.244 0.485- 5 1.64 6 1.64
2 0.533 0.480 0.373- 6 1.64 8 1.65
3 0.325 0.368 0.678- 5 1.64 7 1.65
4 0.273 0.626 0.601- 18 0.97 7 1.65
5 0.329 0.241 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.590 0.337 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.257 0.513 0.720- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.542 0.645 0.370- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.331 0.116 0.655- 5 1.49
10 0.211 0.246 0.483- 5 1.49
11 0.656 0.263 0.320- 6 1.49
12 0.684 0.366 0.543- 6 1.49
13 0.111 0.494 0.740- 7 1.49
14 0.328 0.557 0.843- 7 1.49
15 0.407 0.697 0.338- 8 1.48
16 0.641 0.688 0.268- 8 1.49
17 0.584 0.698 0.504- 8 1.50
18 0.341 0.694 0.606- 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)
0.466777700 0.243820300 0.484790200
0.533201510 0.480215460 0.373031370
0.324846490 0.368420220 0.677932930
0.272835740 0.625590200 0.600528650
0.329113250 0.241223030 0.574221780
0.590302590 0.337467890 0.430484450
0.257433000 0.512803030 0.720147030
0.541503270 0.644746100 0.370488090
0.331016840 0.115904700 0.654823230
0.211311990 0.245764380 0.482967540
0.656459360 0.263386100 0.319585020
0.683762360 0.365516750 0.543244050
0.111076260 0.493564350 0.740428710
0.328318200 0.556615840 0.843427250
0.406695620 0.697182860 0.337580510
0.640773480 0.688267180 0.267563390
0.584024020 0.697956980 0.504028340
0.340634410 0.694072620 0.605785540
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)
0.46677770 0.24382030 0.48479020
0.53320151 0.48021546 0.37303137
0.32484649 0.36842022 0.67793293
0.27283574 0.62559020 0.60052865
0.32911325 0.24122303 0.57422178
0.59030259 0.33746789 0.43048445
0.25743300 0.51280303 0.72014703
0.54150327 0.64474610 0.37048809
0.33101684 0.11590470 0.65482323
0.21131199 0.24576438 0.48296754
0.65645936 0.26338610 0.31958502
0.68376236 0.36551675 0.54324405
0.11107626 0.49356435 0.74042871
0.32831820 0.55661584 0.84342725
0.40669562 0.69718286 0.33758051
0.64077348 0.68826718 0.26756339
0.58402402 0.69795698 0.50402834
0.34063441 0.69407262 0.60578554
position of ions in cartesian coordinates (Angst):
4.66777700 2.43820300 4.84790200
5.33201510 4.80215460 3.73031370
3.24846490 3.68420220 6.77932930
2.72835740 6.25590200 6.00528650
3.29113250 2.41223030 5.74221780
5.90302590 3.37467890 4.30484450
2.57433000 5.12803030 7.20147030
5.41503270 6.44746100 3.70488090
3.31016840 1.15904700 6.54823230
2.11311990 2.45764380 4.82967540
6.56459360 2.63386100 3.19585020
6.83762360 3.65516750 5.43244050
1.11076260 4.93564350 7.40428710
3.28318200 5.56615840 8.43427250
4.06695620 6.97182860 3.37580510
6.40773480 6.88267180 2.67563390
5.84024020 6.97956980 5.04028340
3.40634410 6.94072620 6.05785540
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4062 (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) : 0.3641456E+03 (-0.1432806E+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 = 879.60412568
-Hartree energ DENC = -2674.22914487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85094086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00242056
eigenvalues EBANDS = -273.80267349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.14564561 eV
energy without entropy = 364.14806617 energy(sigma->0) = 364.14645246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3603975E+03 (-0.3461628E+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 = 879.60412568
-Hartree energ DENC = -2674.22914487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85094086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00278612
eigenvalues EBANDS = -634.20536038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.74816540 eV
energy without entropy = 3.74537928 energy(sigma->0) = 3.74723669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9926455E+02 (-0.9892797E+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 = 879.60412568
-Hartree energ DENC = -2674.22914487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85094086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01964111
eigenvalues EBANDS = -733.48676609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51638531 eV
energy without entropy = -95.53602642 energy(sigma->0) = -95.52293235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4689437E+01 (-0.4677703E+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 = 879.60412568
-Hartree energ DENC = -2674.22914487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85094086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02586209
eigenvalues EBANDS = -738.18242358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20582183 eV
energy without entropy = -100.23168392 energy(sigma->0) = -100.21444253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9124662E-01 (-0.9120515E-01)
number of electron 49.9999887 magnetization
augmentation part 2.6732263 magnetization
Broyden mixing:
rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2674.22914487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85094086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02543694
eigenvalues EBANDS = -738.27324505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29706845 eV
energy without entropy = -100.32250539 energy(sigma->0) = -100.30554743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625310E+01 (-0.3099535E+01)
number of electron 49.9999903 magnetization
augmentation part 2.1110949 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2777.32030293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60917843
PAW double counting = 3101.26861035 -3039.68222687
entropy T*S EENTRO = 0.02167054
eigenvalues EBANDS = -631.80796508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67175869 eV
energy without entropy = -91.69342923 energy(sigma->0) = -91.67898220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8111764E+00 (-0.1852163E+00)
number of electron 49.9999906 magnetization
augmentation part 2.0228303 magnetization
Broyden mixing:
rms(total) = 0.48345E+00 rms(broyden)= 0.48338E+00
rms(prec ) = 0.59027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1466 1.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2803.59890199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69724143
PAW double counting = 4723.15288394 -4661.67913287
entropy T*S EENTRO = 0.02033617
eigenvalues EBANDS = -606.69228589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86058233 eV
energy without entropy = -90.88091850 energy(sigma->0) = -90.86736106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3817402E+00 (-0.5553352E-01)
number of electron 49.9999906 magnetization
augmentation part 2.0465490 magnetization
Broyden mixing:
rms(total) = 0.16919E+00 rms(broyden)= 0.16918E+00
rms(prec ) = 0.23085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2046 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2818.45103024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92064173
PAW double counting = 5424.97650422 -5363.50321503
entropy T*S EENTRO = 0.01937530
eigenvalues EBANDS = -592.68039502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47884216 eV
energy without entropy = -90.49821745 energy(sigma->0) = -90.48530059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8837028E-01 (-0.1388909E-01)
number of electron 49.9999906 magnetization
augmentation part 2.0498527 magnetization
Broyden mixing:
rms(total) = 0.43258E-01 rms(broyden)= 0.43235E-01
rms(prec ) = 0.86401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.3787 1.1066 1.1066 1.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2834.66423126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96230654
PAW double counting = 5736.29910055 -5674.88274093
entropy T*S EENTRO = 0.01902047
eigenvalues EBANDS = -577.36320413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39047187 eV
energy without entropy = -90.40949235 energy(sigma->0) = -90.39681203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5741603E-02 (-0.5062579E-02)
number of electron 49.9999906 magnetization
augmentation part 2.0387178 magnetization
Broyden mixing:
rms(total) = 0.33080E-01 rms(broyden)= 0.33066E-01
rms(prec ) = 0.55269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
2.2459 2.2459 0.8980 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2843.67306389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33890007
PAW double counting = 5771.42596252 -5710.02431953
entropy T*S EENTRO = 0.01859960
eigenvalues EBANDS = -568.71008593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38473027 eV
energy without entropy = -90.40332987 energy(sigma->0) = -90.39093014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3352783E-02 (-0.7232496E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0405234 magnetization
Broyden mixing:
rms(total) = 0.15458E-01 rms(broyden)= 0.15456E-01
rms(prec ) = 0.34350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.6778 1.9235 1.0865 1.0865 1.2350 1.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2844.45886865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28482942
PAW double counting = 5721.37058323 -5659.93788065
entropy T*S EENTRO = 0.01855825
eigenvalues EBANDS = -567.90458153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38808305 eV
energy without entropy = -90.40664130 energy(sigma->0) = -90.39426914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3486436E-02 (-0.8902512E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0458633 magnetization
Broyden mixing:
rms(total) = 0.14358E-01 rms(broyden)= 0.14346E-01
rms(prec ) = 0.24856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
2.6391 2.6391 0.9648 1.1369 1.1369 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2846.86193418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34972015
PAW double counting = 5716.37514494 -5654.92625411
entropy T*S EENTRO = 0.01844892
eigenvalues EBANDS = -565.58597208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39156949 eV
energy without entropy = -90.41001841 energy(sigma->0) = -90.39771913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2629643E-02 (-0.2108111E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0442710 magnetization
Broyden mixing:
rms(total) = 0.83779E-02 rms(broyden)= 0.83761E-02
rms(prec ) = 0.15582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
3.2695 2.5717 2.0371 0.9305 1.0860 1.0860 1.0614 1.0614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2847.78597186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33510960
PAW double counting = 5695.71038148 -5634.25907233
entropy T*S EENTRO = 0.01837669
eigenvalues EBANDS = -564.65229959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39419913 eV
energy without entropy = -90.41257582 energy(sigma->0) = -90.40032470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3002780E-02 (-0.1419483E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0428086 magnetization
Broyden mixing:
rms(total) = 0.65840E-02 rms(broyden)= 0.65811E-02
rms(prec ) = 0.10142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
4.3129 2.4017 2.4017 1.1330 1.1330 1.0527 0.8962 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.27870620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37441449
PAW double counting = 5707.58122599 -5646.13072470
entropy T*S EENTRO = 0.01827069
eigenvalues EBANDS = -563.20095905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39720191 eV
energy without entropy = -90.41547260 energy(sigma->0) = -90.40329214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2185463E-02 (-0.3999170E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0417611 magnetization
Broyden mixing:
rms(total) = 0.50522E-02 rms(broyden)= 0.50511E-02
rms(prec ) = 0.73620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
5.1346 2.6537 2.3722 1.4594 1.0437 1.0437 1.0696 1.0696 0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.86545370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39087285
PAW double counting = 5713.18938220 -5651.74193314
entropy T*S EENTRO = 0.01825455
eigenvalues EBANDS = -562.62978700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39938738 eV
energy without entropy = -90.41764193 energy(sigma->0) = -90.40547223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1505341E-02 (-0.8192547E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0438054 magnetization
Broyden mixing:
rms(total) = 0.33139E-02 rms(broyden)= 0.33092E-02
rms(prec ) = 0.46926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
5.9509 2.9745 2.6377 1.7959 1.0118 1.0118 1.1404 1.1404 1.1535 0.9293
0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.78794968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37450859
PAW double counting = 5707.16808610 -5645.71592870
entropy T*S EENTRO = 0.01825949
eigenvalues EBANDS = -562.69714540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40089272 eV
energy without entropy = -90.41915221 energy(sigma->0) = -90.40697921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8638126E-03 (-0.1409000E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0438870 magnetization
Broyden mixing:
rms(total) = 0.26208E-02 rms(broyden)= 0.26205E-02
rms(prec ) = 0.32937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
6.5078 3.0912 2.4872 2.1533 1.0216 1.0216 1.1392 1.1392 1.0433 0.9020
0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.84978004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37370847
PAW double counting = 5709.07501588 -5647.62304723
entropy T*S EENTRO = 0.01825240
eigenvalues EBANDS = -562.63518289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40175653 eV
energy without entropy = -90.42000893 energy(sigma->0) = -90.40784066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2279509E-03 (-0.7338224E-05)
number of electron 49.9999906 magnetization
augmentation part 2.0436282 magnetization
Broyden mixing:
rms(total) = 0.10927E-02 rms(broyden)= 0.10917E-02
rms(prec ) = 0.14488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
6.7354 3.2146 2.4160 2.4160 1.0444 1.0444 1.4541 1.2051 1.2051 1.0728
1.0728 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.80825458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37090817
PAW double counting = 5709.29337339 -5647.84128943
entropy T*S EENTRO = 0.01824442
eigenvalues EBANDS = -562.67424333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40198448 eV
energy without entropy = -90.42022890 energy(sigma->0) = -90.40806595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1687974E-03 (-0.3803964E-05)
number of electron 49.9999906 magnetization
augmentation part 2.0431684 magnetization
Broyden mixing:
rms(total) = 0.56964E-03 rms(broyden)= 0.56862E-03
rms(prec ) = 0.77205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.2245 4.0354 2.6240 2.3545 1.7040 1.0283 1.0283 1.1197 1.1197 1.0759
1.0759 0.9341 0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.82666338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37258069
PAW double counting = 5711.00328041 -5649.55180062
entropy T*S EENTRO = 0.01822761
eigenvalues EBANDS = -562.65705486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40215328 eV
energy without entropy = -90.42038089 energy(sigma->0) = -90.40822915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3707791E-04 (-0.3988101E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0431581 magnetization
Broyden mixing:
rms(total) = 0.61070E-03 rms(broyden)= 0.61061E-03
rms(prec ) = 0.74967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
7.4964 4.0732 2.6031 2.1719 1.9741 1.0892 1.0892 1.0854 1.0854 1.1459
1.1459 0.9454 0.9315 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.82866432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37268323
PAW double counting = 5711.18032511 -5649.72885030
entropy T*S EENTRO = 0.01823184
eigenvalues EBANDS = -562.65519279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40219036 eV
energy without entropy = -90.42042220 energy(sigma->0) = -90.40826764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2815709E-04 (-0.6284456E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0431464 magnetization
Broyden mixing:
rms(total) = 0.65050E-03 rms(broyden)= 0.65039E-03
rms(prec ) = 0.81659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.6799 4.3613 2.6737 2.4694 2.2211 1.5649 1.0239 1.0239 1.0661 1.0661
1.0852 1.0852 0.9651 0.9651 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.83276073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37325306
PAW double counting = 5710.73706270 -5649.28580753
entropy T*S EENTRO = 0.01823971
eigenvalues EBANDS = -562.65148260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40221851 eV
energy without entropy = -90.42045823 energy(sigma->0) = -90.40829842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2304053E-04 (-0.4683074E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0432039 magnetization
Broyden mixing:
rms(total) = 0.29475E-03 rms(broyden)= 0.29466E-03
rms(prec ) = 0.37407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9466
7.7644 4.6458 2.8358 2.8358 2.2185 1.7681 1.0383 1.0383 1.0467 1.0467
1.1155 1.1155 1.0011 1.0011 0.9002 0.8606 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.81477158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37233575
PAW double counting = 5709.83536756 -5648.38391399
entropy T*S EENTRO = 0.01823933
eigenvalues EBANDS = -562.66877550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40224155 eV
energy without entropy = -90.42048088 energy(sigma->0) = -90.40832133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3946691E-05 (-0.6677583E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0432039 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.60412568
-Hartree energ DENC = -2849.80385920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37168225
PAW double counting = 5709.58149087 -5648.12983776
entropy T*S EENTRO = 0.01823574
eigenvalues EBANDS = -562.67923428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40224550 eV
energy without entropy = -90.42048124 energy(sigma->0) = -90.40832408
--------------------------------------------------------------------------------------------------------
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 -79.6656 2 -79.6560 3 -79.6292 4 -79.6690 5 -93.1015
6 -93.0982 7 -92.9984 8 -92.7896 9 -39.6331 10 -39.6377
11 -39.6376 12 -39.6099 13 -39.5735 14 -39.6393 15 -39.7388
16 -39.7067 17 -39.8122 18 -44.0743
E-fermi : -5.7678 XC(G=0): -2.6594 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2220 2.00000
2 -24.0103 2.00000
3 -23.6437 2.00000
4 -23.3201 2.00000
5 -14.0564 2.00000
6 -13.3991 2.00000
7 -12.6326 2.00000
8 -11.5893 2.00000
9 -10.5309 2.00000
10 -9.7777 2.00000
11 -9.4298 2.00000
12 -9.3163 2.00000
13 -8.9665 2.00000
14 -8.5867 2.00000
15 -8.4660 2.00000
16 -8.1914 2.00000
17 -7.8776 2.00000
18 -7.6203 2.00000
19 -7.1054 2.00000
20 -6.8681 2.00000
21 -6.7433 2.00000
22 -6.4988 2.00000
23 -6.4082 2.00006
24 -6.1416 2.02386
25 -5.9257 1.97458
26 -0.0168 0.00000
27 0.0696 0.00000
28 0.5569 0.00000
29 0.6239 0.00000
30 0.7117 0.00000
31 1.1427 0.00000
32 1.3941 0.00000
33 1.5198 0.00000
34 1.5740 0.00000
35 1.7315 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2226 2.00000
2 -24.0107 2.00000
3 -23.6441 2.00000
4 -23.3207 2.00000
5 -14.0566 2.00000
6 -13.3994 2.00000
7 -12.6331 2.00000
8 -11.5896 2.00000
9 -10.5303 2.00000
10 -9.7778 2.00000
11 -9.4323 2.00000
12 -9.3166 2.00000
13 -8.9663 2.00000
14 -8.5873 2.00000
15 -8.4657 2.00000
16 -8.1912 2.00000
17 -7.8785 2.00000
18 -7.6208 2.00000
19 -7.1082 2.00000
20 -6.8693 2.00000
21 -6.7443 2.00000
22 -6.4994 2.00000
23 -6.4105 2.00005
24 -6.1358 2.02589
25 -5.9313 1.98876
26 0.0784 0.00000
27 0.1035 0.00000
28 0.5379 0.00000
29 0.6653 0.00000
30 0.7586 0.00000
31 0.9094 0.00000
32 1.2895 0.00000
33 1.4378 0.00000
34 1.6578 0.00000
35 1.7365 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2226 2.00000
2 -24.0107 2.00000
3 -23.6442 2.00000
4 -23.3206 2.00000
5 -14.0560 2.00000
6 -13.3991 2.00000
7 -12.6347 2.00000
8 -11.5900 2.00000
9 -10.5279 2.00000
10 -9.7778 2.00000
11 -9.4302 2.00000
12 -9.3200 2.00000
13 -8.9662 2.00000
14 -8.5864 2.00000
15 -8.4687 2.00000
16 -8.1933 2.00000
17 -7.8800 2.00000
18 -7.6196 2.00000
19 -7.1056 2.00000
20 -6.8681 2.00000
21 -6.7418 2.00000
22 -6.5044 2.00000
23 -6.4065 2.00006
24 -6.1420 2.02372
25 -5.9209 1.96148
26 0.0004 0.00000
27 0.0950 0.00000
28 0.5106 0.00000
29 0.6340 0.00000
30 0.9337 0.00000
31 1.0060 0.00000
32 1.0831 0.00000
33 1.5058 0.00000
34 1.5906 0.00000
35 1.6680 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2226 2.00000
2 -24.0108 2.00000
3 -23.6440 2.00000
4 -23.3206 2.00000
5 -14.0567 2.00000
6 -13.3992 2.00000
7 -12.6331 2.00000
8 -11.5899 2.00000
9 -10.5307 2.00000
10 -9.7784 2.00000
11 -9.4310 2.00000
12 -9.3168 2.00000
13 -8.9663 2.00000
14 -8.5866 2.00000
15 -8.4664 2.00000
16 -8.1920 2.00000
17 -7.8785 2.00000
18 -7.6212 2.00000
19 -7.1077 2.00000
20 -6.8662 2.00000
21 -6.7440 2.00000
22 -6.4997 2.00000
23 -6.4098 2.00006
24 -6.1423 2.02362
25 -5.9269 1.97771
26 0.0675 0.00000
27 0.1110 0.00000
28 0.5077 0.00000
29 0.6533 0.00000
30 0.7305 0.00000
31 1.0333 0.00000
32 1.2128 0.00000
33 1.4778 0.00000
34 1.6339 0.00000
35 1.6453 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0108 2.00000
3 -23.6442 2.00000
4 -23.3205 2.00000
5 -14.0561 2.00000
6 -13.3991 2.00000
7 -12.6348 2.00000
8 -11.5898 2.00000
9 -10.5271 2.00000
10 -9.7774 2.00000
11 -9.4322 2.00000
12 -9.3198 2.00000
13 -8.9656 2.00000
14 -8.5864 2.00000
15 -8.4681 2.00000
16 -8.1927 2.00000
17 -7.8803 2.00000
18 -7.6192 2.00000
19 -7.1075 2.00000
20 -6.8687 2.00000
21 -6.7417 2.00000
22 -6.5045 2.00000
23 -6.4082 2.00006
24 -6.1354 2.02604
25 -5.9257 1.97466
26 0.0673 0.00000
27 0.1216 0.00000
28 0.5681 0.00000
29 0.6850 0.00000
30 0.8189 0.00000
31 1.0222 0.00000
32 1.1719 0.00000
33 1.3097 0.00000
34 1.5115 0.00000
35 1.6144 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0107 2.00000
3 -23.6440 2.00000
4 -23.3207 2.00000
5 -14.0561 2.00000
6 -13.3990 2.00000
7 -12.6348 2.00000
8 -11.5901 2.00000
9 -10.5274 2.00000
10 -9.7781 2.00000
11 -9.4308 2.00000
12 -9.3200 2.00000
13 -8.9655 2.00000
14 -8.5857 2.00000
15 -8.4687 2.00000
16 -8.1934 2.00000
17 -7.8804 2.00000
18 -7.6195 2.00000
19 -7.1070 2.00000
20 -6.8658 2.00000
21 -6.7413 2.00000
22 -6.5049 2.00000
23 -6.4077 2.00006
24 -6.1421 2.02367
25 -5.9211 1.96177
26 0.0557 0.00000
27 0.1333 0.00000
28 0.5183 0.00000
29 0.6797 0.00000
30 0.8173 0.00000
31 1.0342 0.00000
32 1.1651 0.00000
33 1.3293 0.00000
34 1.5193 0.00000
35 1.6710 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0107 2.00000
3 -23.6440 2.00000
4 -23.3208 2.00000
5 -14.0566 2.00000
6 -13.3993 2.00000
7 -12.6332 2.00000
8 -11.5898 2.00000
9 -10.5299 2.00000
10 -9.7781 2.00000
11 -9.4328 2.00000
12 -9.3166 2.00000
13 -8.9656 2.00000
14 -8.5864 2.00000
15 -8.4657 2.00000
16 -8.1914 2.00000
17 -7.8789 2.00000
18 -7.6212 2.00000
19 -7.1098 2.00000
20 -6.8669 2.00000
21 -6.7441 2.00000
22 -6.5000 2.00000
23 -6.4113 2.00005
24 -6.1358 2.02591
25 -5.9312 1.98861
26 0.0868 0.00000
27 0.1841 0.00000
28 0.5887 0.00000
29 0.6567 0.00000
30 0.8001 0.00000
31 0.9706 0.00000
32 1.2370 0.00000
33 1.3180 0.00000
34 1.4548 0.00000
35 1.6489 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2222 2.00000
2 -24.0103 2.00000
3 -23.6437 2.00000
4 -23.3203 2.00000
5 -14.0559 2.00000
6 -13.3988 2.00000
7 -12.6346 2.00000
8 -11.5896 2.00000
9 -10.5263 2.00000
10 -9.7776 2.00000
11 -9.4324 2.00000
12 -9.3196 2.00000
13 -8.9645 2.00000
14 -8.5852 2.00000
15 -8.4676 2.00000
16 -8.1924 2.00000
17 -7.8804 2.00000
18 -7.6187 2.00000
19 -7.1085 2.00000
20 -6.8659 2.00000
21 -6.7407 2.00000
22 -6.5049 2.00000
23 -6.4085 2.00006
24 -6.1348 2.02624
25 -5.9251 1.97301
26 0.1233 0.00000
27 0.1475 0.00000
28 0.5595 0.00000
29 0.6473 0.00000
30 0.9175 0.00000
31 1.1040 0.00000
32 1.1571 0.00000
33 1.3072 0.00000
34 1.4503 0.00000
35 1.6031 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.757 -0.043 -0.017 0.007 0.055 0.021 -0.009
-16.757 20.561 0.055 0.021 -0.009 -0.070 -0.027 0.011
-0.043 0.055 -10.247 0.018 -0.040 12.657 -0.024 0.054
-0.017 0.021 0.018 -10.251 0.065 -0.024 12.663 -0.087
0.007 -0.009 -0.040 0.065 -10.333 0.054 -0.087 12.772
0.055 -0.070 12.657 -0.024 0.054 -15.554 0.033 -0.072
0.021 -0.027 -0.024 12.663 -0.087 0.033 -15.562 0.117
-0.009 0.011 0.054 -0.087 12.772 -0.072 0.117 -15.708
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.151 0.058 -0.024 0.061 0.023 -0.010
0.574 0.140 0.141 0.054 -0.022 0.028 0.011 -0.004
0.151 0.141 2.277 -0.035 0.081 0.285 -0.025 0.055
0.058 0.054 -0.035 2.297 -0.129 -0.025 0.293 -0.089
-0.024 -0.022 0.081 -0.129 2.446 0.055 -0.089 0.402
0.061 0.028 0.285 -0.025 0.055 0.040 -0.007 0.016
0.023 0.011 -0.025 0.293 -0.089 -0.007 0.043 -0.025
-0.010 -0.004 0.055 -0.089 0.402 0.016 -0.025 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 -30.37682 1000.04368 -90.06484 -29.99504 -100.20708 -592.92242
Hartree 724.92801 1409.13306 715.77136 -50.66637 -61.26462 -432.13555
E(xc) -204.23501 -203.38879 -204.39577 0.14855 -0.07492 -0.27711
Local -1276.82894 -2957.42937 -1220.77417 92.02145 158.27864 1014.79606
n-local 16.99057 16.42836 15.76177 0.35049 -0.35079 -0.29120
augment 7.37798 6.20054 8.22871 -0.75804 0.16973 0.34429
Kinetic 751.50574 718.29385 764.91784 -11.01715 3.39452 10.50484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1054111 -3.1856113 -3.0220511 0.0838746 -0.0545137 0.0189171
in kB -4.9754193 -5.1039141 -4.8418618 0.1343820 -0.0873406 0.0303086
external PRESSURE = -4.9737317 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.180E+03 0.541E+02 0.448E+02 -.198E+03 -.610E+02 -.282E+01 0.178E+02 0.681E+01 -.136E-03 -.140E-03 0.465E-03
-.294E+02 -.403E+02 0.130E+03 0.164E+02 0.357E+02 -.142E+03 0.131E+02 0.452E+01 0.110E+02 0.114E-02 0.360E-03 0.615E-03
0.173E+02 0.579E+02 -.150E+03 -.507E+01 -.608E+02 0.162E+03 -.123E+02 0.292E+01 -.126E+02 -.390E-03 -.353E-03 0.164E-04
0.105E+03 -.141E+03 0.472E+02 -.131E+03 0.135E+03 -.729E+02 0.262E+02 0.625E+01 0.257E+02 -.503E-03 0.418E-03 0.247E-03
0.108E+03 0.138E+03 -.432E+01 -.110E+03 -.141E+03 0.417E+01 0.269E+01 0.219E+01 0.222E+00 -.723E-03 -.516E-03 0.342E-03
-.162E+03 0.607E+02 0.306E+02 0.166E+03 -.612E+02 -.303E+02 -.375E+01 0.558E+00 -.349E+00 0.128E-02 -.122E-02 0.548E-03
0.868E+02 -.420E+02 -.143E+03 -.882E+02 0.437E+02 0.146E+03 0.144E+01 -.183E+01 -.283E+01 -.276E-03 0.666E-03 -.881E-04
-.400E+02 -.144E+03 0.471E+02 0.399E+02 0.147E+03 -.474E+02 0.182E+00 -.337E+01 0.266E+00 0.117E-03 0.199E-02 0.322E-04
0.818E+01 0.434E+02 -.252E+02 -.814E+01 -.460E+02 0.269E+02 -.438E-01 0.265E+01 -.172E+01 -.703E-04 -.421E-04 0.125E-04
0.444E+02 0.151E+02 0.271E+02 -.468E+02 -.150E+02 -.290E+02 0.249E+01 -.921E-01 0.194E+01 -.205E-04 -.536E-04 0.991E-04
-.317E+02 0.263E+02 0.352E+02 0.331E+02 -.279E+02 -.375E+02 -.141E+01 0.158E+01 0.238E+01 0.789E-04 -.837E-04 0.936E-05
-.438E+02 0.138E+00 -.288E+02 0.458E+02 0.422E+00 0.311E+02 -.196E+01 -.585E+00 -.238E+01 0.727E-04 -.406E-04 0.337E-04
0.484E+02 0.387E+00 -.194E+02 -.515E+02 -.785E+00 0.198E+02 0.312E+01 0.391E+00 -.433E+00 0.593E-05 0.208E-04 0.150E-04
-.108E+02 -.171E+02 -.462E+02 0.123E+02 0.180E+02 0.488E+02 -.151E+01 -.903E+00 -.263E+01 -.374E-04 0.478E-04 0.685E-05
0.264E+02 -.276E+02 0.228E+02 -.294E+02 0.288E+02 -.236E+02 0.291E+01 -.109E+01 0.703E+00 0.554E-04 0.994E-04 0.242E-04
-.279E+02 -.221E+02 0.296E+02 0.299E+02 0.230E+02 -.317E+02 -.205E+01 -.898E+00 0.214E+01 -.259E-04 0.912E-04 0.181E-04
-.230E+02 -.286E+02 -.245E+02 0.239E+02 0.296E+02 0.271E+02 -.905E+00 -.108E+01 -.267E+01 -.241E-04 0.813E-04 -.194E-04
-.530E+02 -.823E+02 -.816E+01 0.590E+02 0.885E+02 0.847E+01 -.584E+01 -.612E+01 -.250E+00 -.305E-03 -.203E-03 0.171E-04
-----------------------------------------------------------------------------------------------
-.195E+02 -.228E+02 -.253E+02 -.497E-13 -.284E-13 -.338E-13 0.195E+02 0.229E+02 0.253E+02 0.244E-03 0.113E-02 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66778 2.43820 4.84790 0.018855 0.031774 -0.053360
5.33202 4.80215 3.73031 0.049828 -0.036994 -0.012098
3.24846 3.68420 6.77933 -0.046508 0.074841 -0.010807
2.72836 6.25590 6.00529 -0.226635 -0.086134 -0.054257
3.29113 2.41223 5.74222 0.003775 -0.022025 0.065918
5.90303 3.37468 4.30484 -0.016441 0.030097 0.005278
2.57433 5.12803 7.20147 -0.006818 -0.109072 0.048191
5.41503 6.44746 3.70488 0.079868 -0.083641 -0.064462
3.31017 1.15905 6.54823 -0.003500 0.034493 -0.035797
2.11312 2.45764 4.82968 0.021113 -0.000597 -0.004778
6.56459 2.63386 3.19585 -0.035075 0.020833 0.048897
6.83762 3.65517 5.43244 0.023089 -0.026253 -0.002861
1.11076 4.93564 7.40429 0.073742 -0.009159 -0.017944
3.28318 5.56616 8.43427 -0.021717 0.036570 0.026398
4.06696 6.97183 3.37581 -0.057572 0.072946 -0.044660
6.40773 6.88267 2.67563 -0.033061 0.007687 0.045448
5.84024 6.97957 5.04028 -0.017753 -0.022949 0.000170
3.40634 6.94073 6.05786 0.194812 0.087583 0.060724
-----------------------------------------------------------------------------------
total drift: 0.006039 0.027077 -0.001331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4022454999 eV
energy without entropy= -90.4204812384 energy(sigma->0) = -90.40832408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.233 2.975 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.243 2.953 0.010 4.206
5 0.671 0.956 0.307 1.934
6 0.670 0.956 0.307 1.933
7 0.673 0.959 0.299 1.932
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.204
User time (sec): 159.376
System time (sec): 0.828
Elapsed time (sec): 160.263
Maximum memory used (kb): 889340.
Average memory used (kb): N/A
Minor page faults: 164593
Major page faults: 0
Voluntary context switches: 2631