./iterations/neb0_image05_iter26_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 2024.09.29 21:40:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.483- 6 1.64 5 1.65
2 0.542 0.474 0.395- 8 1.68 6 1.70
3 0.332 0.373 0.662- 5 1.64 7 1.67
4 0.338 0.630 0.570- 18 1.05 7 1.68
5 0.332 0.235 0.574- 10 1.50 9 1.51 3 1.64 1 1.65
6 0.597 0.320 0.438- 12 1.51 11 1.52 1 1.64 2 1.70
7 0.282 0.529 0.691- 14 1.47 13 1.48 3 1.67 4 1.68
8 0.507 0.637 0.419- 17 1.47 16 1.49 2 1.68
9 0.331 0.113 0.663- 5 1.51
10 0.215 0.233 0.480- 5 1.50
11 0.665 0.242 0.327- 6 1.52
12 0.694 0.329 0.554- 6 1.51
13 0.135 0.518 0.704- 7 1.48
14 0.340 0.557 0.823- 7 1.47
15 0.363 0.777 0.418-
16 0.545 0.686 0.284- 8 1.49
17 0.590 0.679 0.533- 8 1.47
18 0.330 0.717 0.511- 4 1.05
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)
0.469801380 0.225892710 0.483062360
0.542012150 0.474047280 0.395016700
0.332405560 0.373029810 0.662159800
0.338365680 0.630389840 0.569925450
0.332207250 0.234556560 0.574454360
0.597130940 0.319605490 0.438469660
0.282002860 0.529406170 0.691108810
0.507167100 0.636947580 0.419277480
0.330755700 0.112866460 0.663035540
0.215443660 0.232623130 0.480287910
0.665279610 0.241782950 0.327475020
0.694237120 0.328613660 0.553700190
0.135372870 0.517691270 0.703604830
0.339696100 0.556853980 0.823191640
0.363165110 0.776881900 0.418324400
0.544742380 0.685716700 0.284023840
0.590440580 0.678895390 0.532732440
0.329860090 0.716717090 0.511207570
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)
0.46980138 0.22589271 0.48306236
0.54201215 0.47404728 0.39501670
0.33240556 0.37302981 0.66215980
0.33836568 0.63038984 0.56992545
0.33220725 0.23455656 0.57445436
0.59713094 0.31960549 0.43846966
0.28200286 0.52940617 0.69110881
0.50716710 0.63694758 0.41927748
0.33075570 0.11286646 0.66303554
0.21544366 0.23262313 0.48028791
0.66527961 0.24178295 0.32747502
0.69423712 0.32861366 0.55370019
0.13537287 0.51769127 0.70360483
0.33969610 0.55685398 0.82319164
0.36316511 0.77688190 0.41832440
0.54474238 0.68571670 0.28402384
0.59044058 0.67889539 0.53273244
0.32986009 0.71671709 0.51120757
position of ions in cartesian coordinates (Angst):
4.69801380 2.25892710 4.83062360
5.42012150 4.74047280 3.95016700
3.32405560 3.73029810 6.62159800
3.38365680 6.30389840 5.69925450
3.32207250 2.34556560 5.74454360
5.97130940 3.19605490 4.38469660
2.82002860 5.29406170 6.91108810
5.07167100 6.36947580 4.19277480
3.30755700 1.12866460 6.63035540
2.15443660 2.32623130 4.80287910
6.65279610 2.41782950 3.27475020
6.94237120 3.28613660 5.53700190
1.35372870 5.17691270 7.03604830
3.39696100 5.56853980 8.23191640
3.63165110 7.76881900 4.18324400
5.44742380 6.85716700 2.84023840
5.90440580 6.78895390 5.32732440
3.29860090 7.16717090 5.11207570
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4060 (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) : 0.3649744E+03 (-0.1427503E+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 = 1008.39336696
-Hartree energ DENC = -2810.71431794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94382683
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00309634
eigenvalues EBANDS = -265.37018871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.97440878 eV
energy without entropy = 364.97750513 energy(sigma->0) = 364.97544090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3598193E+03 (-0.3477774E+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 = 1008.39336696
-Hartree energ DENC = -2810.71431794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94382683
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00450950
eigenvalues EBANDS = -625.19714108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.15506226 eV
energy without entropy = 5.15055276 energy(sigma->0) = 5.15355909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9782262E+02 (-0.9735997E+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 = 1008.39336696
-Hartree energ DENC = -2810.71431794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94382683
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01217601
eigenvalues EBANDS = -723.02742921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66755936 eV
energy without entropy = -92.67973537 energy(sigma->0) = -92.67161803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4869154E+01 (-0.4853119E+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 = 1008.39336696
-Hartree energ DENC = -2810.71431794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94382683
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160106
eigenvalues EBANDS = -727.89600850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.53671360 eV
energy without entropy = -97.54831467 energy(sigma->0) = -97.54058062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1046920E+00 (-0.1046433E+00)
number of electron 50.0000026 magnetization
augmentation part 2.6667648 magnetization
Broyden mixing:
rms(total) = 0.21440E+01 rms(broyden)= 0.21431E+01
rms(prec ) = 0.26552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2810.71431794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94382683
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159981
eigenvalues EBANDS = -728.00069921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.64140556 eV
energy without entropy = -97.65300537 energy(sigma->0) = -97.64527217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8270986E+01 (-0.3038669E+01)
number of electron 50.0000019 magnetization
augmentation part 2.0797433 magnetization
Broyden mixing:
rms(total) = 0.11045E+01 rms(broyden)= 0.11041E+01
rms(prec ) = 0.12343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2909.94662823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.46020261
PAW double counting = 2982.58653098 -2920.87034524
entropy T*S EENTRO = 0.01163729
eigenvalues EBANDS = -625.64033520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37041964 eV
energy without entropy = -89.38205694 energy(sigma->0) = -89.37429874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.7408659E+00 (-0.1605426E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0047848 magnetization
Broyden mixing:
rms(total) = 0.46986E+00 rms(broyden)= 0.46981E+00
rms(prec ) = 0.57516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
1.1015 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2930.81037933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.20578439
PAW double counting = 4362.65213497 -4300.97643110
entropy T*S EENTRO = 0.01164787
eigenvalues EBANDS = -605.74082868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62955374 eV
energy without entropy = -88.64120161 energy(sigma->0) = -88.63343636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3587384E+00 (-0.6167335E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0271645 magnetization
Broyden mixing:
rms(total) = 0.16522E+00 rms(broyden)= 0.16520E+00
rms(prec ) = 0.22599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
2.1259 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2945.50201896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40556409
PAW double counting = 5002.08265972 -4940.39755034
entropy T*S EENTRO = 0.01165158
eigenvalues EBANDS = -591.89963961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.27081537 eV
energy without entropy = -88.28246695 energy(sigma->0) = -88.27469923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8447206E-01 (-0.1312688E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0235460 magnetization
Broyden mixing:
rms(total) = 0.45532E-01 rms(broyden)= 0.45507E-01
rms(prec ) = 0.87661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
2.3171 1.0439 1.0439 1.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2961.23417998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37151300
PAW double counting = 5239.38287987 -5177.75903280
entropy T*S EENTRO = 0.01167488
eigenvalues EBANDS = -576.98771644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18634331 eV
energy without entropy = -88.19801820 energy(sigma->0) = -88.19023494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9103186E-02 (-0.2319603E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0185411 magnetization
Broyden mixing:
rms(total) = 0.28794E-01 rms(broyden)= 0.28786E-01
rms(prec ) = 0.58273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.2640 2.2640 0.9570 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2967.61663016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64352917
PAW double counting = 5266.94710880 -5205.32943486
entropy T*S EENTRO = 0.01169874
eigenvalues EBANDS = -570.86202997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.17724013 eV
energy without entropy = -88.18893887 energy(sigma->0) = -88.18113971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2679209E-02 (-0.1274855E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0230464 magnetization
Broyden mixing:
rms(total) = 0.15703E-01 rms(broyden)= 0.15692E-01
rms(prec ) = 0.34882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
2.4442 2.2485 0.9652 0.9652 1.0648 1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2971.25876552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69577893
PAW double counting = 5216.91211819 -5155.26785081
entropy T*S EENTRO = 0.01171288
eigenvalues EBANDS = -567.30143116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.17991934 eV
energy without entropy = -88.19163222 energy(sigma->0) = -88.18382363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1592198E-02 (-0.2396084E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0203416 magnetization
Broyden mixing:
rms(total) = 0.11293E-01 rms(broyden)= 0.11291E-01
rms(prec ) = 0.25687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.6004 2.6004 0.9280 1.0925 1.0925 1.2440 1.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2973.32413313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76603619
PAW double counting = 5225.36659978 -5163.72340530
entropy T*S EENTRO = 0.01170654
eigenvalues EBANDS = -565.30683377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18151153 eV
energy without entropy = -88.19321808 energy(sigma->0) = -88.18541372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4522440E-02 (-0.4906140E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0217054 magnetization
Broyden mixing:
rms(total) = 0.10954E-01 rms(broyden)= 0.10947E-01
rms(prec ) = 0.17713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
3.2528 2.4745 1.9242 0.9268 1.0753 1.0753 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2975.29273348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78190036
PAW double counting = 5211.98570736 -5150.32813968
entropy T*S EENTRO = 0.01169420
eigenvalues EBANDS = -563.37298088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18603397 eV
energy without entropy = -88.19772817 energy(sigma->0) = -88.18993204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.2401155E-02 (-0.1278762E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0196836 magnetization
Broyden mixing:
rms(total) = 0.48322E-02 rms(broyden)= 0.48295E-02
rms(prec ) = 0.90224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
3.7368 2.7354 1.9198 1.1049 1.1049 1.0655 1.0655 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2976.37941018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80503175
PAW double counting = 5216.93877591 -5155.28316696
entropy T*S EENTRO = 0.01170356
eigenvalues EBANDS = -562.30988735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18843513 eV
energy without entropy = -88.20013869 energy(sigma->0) = -88.19233632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2286565E-02 (-0.1115769E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0204155 magnetization
Broyden mixing:
rms(total) = 0.55431E-02 rms(broyden)= 0.55391E-02
rms(prec ) = 0.81611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
5.0492 2.6400 2.2652 1.0131 1.0131 1.3570 0.9412 0.9412 1.0428 1.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2976.70368535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79718177
PAW double counting = 5210.63357507 -5148.97571697
entropy T*S EENTRO = 0.01170899
eigenvalues EBANDS = -561.98230336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19072169 eV
energy without entropy = -88.20243068 energy(sigma->0) = -88.19462469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.1517185E-02 (-0.3127912E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0199782 magnetization
Broyden mixing:
rms(total) = 0.28433E-02 rms(broyden)= 0.28423E-02
rms(prec ) = 0.43142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
5.5888 2.6661 2.3374 1.0284 1.0284 1.3750 1.0266 1.0266 0.8661 1.0345
1.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2977.03699353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80379197
PAW double counting = 5214.40118054 -5152.74421213
entropy T*S EENTRO = 0.01170601
eigenvalues EBANDS = -561.65622989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19223888 eV
energy without entropy = -88.20394489 energy(sigma->0) = -88.19614088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7891309E-03 (-0.2573447E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0201654 magnetization
Broyden mixing:
rms(total) = 0.15707E-02 rms(broyden)= 0.15675E-02
rms(prec ) = 0.26102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8240
6.4677 2.7400 2.7400 1.7890 1.0141 1.0141 1.1044 1.1044 1.0475 1.0475
0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2977.03198329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79980756
PAW double counting = 5214.63351487 -5152.97603116
entropy T*S EENTRO = 0.01170281
eigenvalues EBANDS = -561.65855695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19302801 eV
energy without entropy = -88.20473082 energy(sigma->0) = -88.19692895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.7752549E-03 (-0.8419604E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0204227 magnetization
Broyden mixing:
rms(total) = 0.11956E-02 rms(broyden)= 0.11952E-02
rms(prec ) = 0.16831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
7.1061 3.2144 2.5709 2.1845 0.9996 0.9996 1.3033 1.0143 1.0143 1.0455
1.0455 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2977.00016035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79550096
PAW double counting = 5214.85862312 -5153.20089915
entropy T*S EENTRO = 0.01170271
eigenvalues EBANDS = -561.68708870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19380327 eV
energy without entropy = -88.20550598 energy(sigma->0) = -88.19770417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2214680E-03 (-0.2422192E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0204574 magnetization
Broyden mixing:
rms(total) = 0.57156E-03 rms(broyden)= 0.57125E-03
rms(prec ) = 0.83848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.4354 3.8076 2.6480 2.3237 1.6813 1.0171 1.0171 1.1076 1.1076 1.0493
1.0493 0.9123 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2976.97290905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79343574
PAW double counting = 5214.47903984 -5152.82118521
entropy T*S EENTRO = 0.01170318
eigenvalues EBANDS = -561.71262737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19402473 eV
energy without entropy = -88.20572791 energy(sigma->0) = -88.19792579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1322301E-03 (-0.1713873E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0202849 magnetization
Broyden mixing:
rms(total) = 0.23029E-03 rms(broyden)= 0.22984E-03
rms(prec ) = 0.35243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.5974 4.2917 2.5263 2.5263 1.8104 1.0117 1.0117 1.0881 1.0881 1.2261
1.0551 1.0551 0.9243 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2976.98831144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79472285
PAW double counting = 5215.33719749 -5153.67965061
entropy T*S EENTRO = 0.01170350
eigenvalues EBANDS = -561.69833689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19415696 eV
energy without entropy = -88.20586046 energy(sigma->0) = -88.19805813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3663395E-04 (-0.4092418E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0202588 magnetization
Broyden mixing:
rms(total) = 0.20985E-03 rms(broyden)= 0.20979E-03
rms(prec ) = 0.28089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9825
7.7558 4.6487 2.6118 2.6118 2.1470 1.7659 1.0165 1.0165 1.1526 1.1526
1.0484 1.0484 0.9560 0.9560 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2976.98201820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79452524
PAW double counting = 5215.10389308 -5153.44633435
entropy T*S EENTRO = 0.01170355
eigenvalues EBANDS = -561.70448106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19419360 eV
energy without entropy = -88.20589715 energy(sigma->0) = -88.19809478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2137087E-04 (-0.3716851E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0202806 magnetization
Broyden mixing:
rms(total) = 0.11505E-03 rms(broyden)= 0.11495E-03
rms(prec ) = 0.14959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.8757 4.8651 2.8285 2.8011 2.0676 1.6886 1.0147 1.0147 1.1975 1.1975
1.1727 1.1727 1.0540 1.0540 0.9386 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2976.97756314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79441681
PAW double counting = 5214.71962951 -5153.06201489
entropy T*S EENTRO = 0.01170349
eigenvalues EBANDS = -561.70890490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19421497 eV
energy without entropy = -88.20591846 energy(sigma->0) = -88.19811613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2673730E-05 (-0.8463735E-07)
number of electron 50.0000021 magnetization
augmentation part 2.0202806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.39336696
-Hartree energ DENC = -2976.97744455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79441200
PAW double counting = 5214.71656970 -5153.05894193
entropy T*S EENTRO = 0.01170347
eigenvalues EBANDS = -561.70903449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19421764 eV
energy without entropy = -88.20592112 energy(sigma->0) = -88.19811880
--------------------------------------------------------------------------------------------------------
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 -79.5559 2 -79.6641 3 -79.6609 4 -80.0455 5 -93.1069
6 -93.2808 7 -93.3187 8 -93.7033 9 -39.5873 10 -39.5148
11 -39.6456 12 -39.5462 13 -39.8679 14 -39.8065 15 -38.7842
16 -39.7237 17 -39.9984 18 -42.7188
E-fermi : -5.2332 XC(G=0): -2.6293 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1979 2.00000
2 -23.8731 2.00000
3 -23.5216 2.00000
4 -23.1795 2.00000
5 -14.4134 2.00000
6 -13.4834 2.00000
7 -13.0606 2.00000
8 -11.5909 2.00000
9 -10.4562 2.00000
10 -10.0227 2.00000
11 -9.3168 2.00000
12 -9.2262 2.00000
13 -8.9599 2.00000
14 -8.7992 2.00000
15 -8.3774 2.00000
16 -8.1675 2.00000
17 -7.9915 2.00000
18 -7.3717 2.00000
19 -7.2028 2.00000
20 -7.0628 2.00000
21 -6.8963 2.00000
22 -6.2575 2.00000
23 -6.1710 2.00000
24 -5.8464 2.00013
25 -5.3951 1.98501
26 -1.2886 -0.00000
27 0.0201 -0.00000
28 0.4199 0.00000
29 0.5566 0.00000
30 0.6219 0.00000
31 0.8791 0.00000
32 1.2709 0.00000
33 1.4960 0.00000
34 1.6276 0.00000
35 1.6678 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1983 2.00000
2 -23.8737 2.00000
3 -23.5221 2.00000
4 -23.1801 2.00000
5 -14.4136 2.00000
6 -13.4838 2.00000
7 -13.0609 2.00000
8 -11.5915 2.00000
9 -10.4547 2.00000
10 -10.0240 2.00000
11 -9.3182 2.00000
12 -9.2271 2.00000
13 -8.9600 2.00000
14 -8.7987 2.00000
15 -8.3777 2.00000
16 -8.1680 2.00000
17 -7.9931 2.00000
18 -7.3725 2.00000
19 -7.2036 2.00000
20 -7.0639 2.00000
21 -6.8978 2.00000
22 -6.2593 2.00000
23 -6.1664 2.00000
24 -5.8526 2.00011
25 -5.3961 1.98733
26 -1.2816 -0.00000
27 0.1378 0.00000
28 0.4475 0.00000
29 0.5827 0.00000
30 0.6029 0.00000
31 0.8962 0.00000
32 0.9563 0.00000
33 1.4315 0.00000
34 1.5033 0.00000
35 1.6543 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -23.8736 2.00000
3 -23.5221 2.00000
4 -23.1801 2.00000
5 -14.4124 2.00000
6 -13.4852 2.00000
7 -13.0624 2.00000
8 -11.5898 2.00000
9 -10.4515 2.00000
10 -10.0224 2.00000
11 -9.3177 2.00000
12 -9.2362 2.00000
13 -8.9607 2.00000
14 -8.8004 2.00000
15 -8.3780 2.00000
16 -8.1730 2.00000
17 -7.9891 2.00000
18 -7.3729 2.00000
19 -7.1980 2.00000
20 -7.0567 2.00000
21 -6.8928 2.00000
22 -6.2551 2.00000
23 -6.1732 2.00000
24 -5.8467 2.00013
25 -5.4094 2.01596
26 -1.2737 -0.00000
27 0.0325 -0.00000
28 0.3828 0.00000
29 0.5592 0.00000
30 0.8390 0.00000
31 0.9443 0.00000
32 1.1232 0.00000
33 1.2591 0.00000
34 1.4740 0.00000
35 1.5742 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1984 2.00000
2 -23.8736 2.00000
3 -23.5222 2.00000
4 -23.1800 2.00000
5 -14.4137 2.00000
6 -13.4836 2.00000
7 -13.0608 2.00000
8 -11.5914 2.00000
9 -10.4560 2.00000
10 -10.0232 2.00000
11 -9.3175 2.00000
12 -9.2264 2.00000
13 -8.9612 2.00000
14 -8.7998 2.00000
15 -8.3764 2.00000
16 -8.1691 2.00000
17 -7.9925 2.00000
18 -7.3723 2.00000
19 -7.2040 2.00000
20 -7.0636 2.00000
21 -6.8963 2.00000
22 -6.2594 2.00000
23 -6.1718 2.00000
24 -5.8476 2.00012
25 -5.3944 1.98327
26 -1.2877 -0.00000
27 0.1053 0.00000
28 0.4242 0.00000
29 0.5177 0.00000
30 0.7628 0.00000
31 0.8799 0.00000
32 1.0477 0.00000
33 1.2964 0.00000
34 1.5979 0.00000
35 1.6633 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1983 2.00000
2 -23.8736 2.00000
3 -23.5221 2.00000
4 -23.1800 2.00000
5 -14.4123 2.00000
6 -13.4852 2.00000
7 -13.0624 2.00000
8 -11.5900 2.00000
9 -10.4498 2.00000
10 -10.0230 2.00000
11 -9.3185 2.00000
12 -9.2366 2.00000
13 -8.9603 2.00000
14 -8.7992 2.00000
15 -8.3779 2.00000
16 -8.1728 2.00000
17 -7.9902 2.00000
18 -7.3727 2.00000
19 -7.1980 2.00000
20 -7.0568 2.00000
21 -6.8935 2.00000
22 -6.2562 2.00000
23 -6.1677 2.00000
24 -5.8525 2.00011
25 -5.4097 2.01652
26 -1.2683 -0.00000
27 0.1320 0.00000
28 0.4761 0.00000
29 0.5652 0.00000
30 0.8248 0.00000
31 0.8760 0.00000
32 1.0562 0.00000
33 1.2667 0.00000
34 1.4021 0.00000
35 1.4580 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1983 2.00000
2 -23.8736 2.00000
3 -23.5222 2.00000
4 -23.1801 2.00000
5 -14.4124 2.00000
6 -13.4851 2.00000
7 -13.0624 2.00000
8 -11.5899 2.00000
9 -10.4511 2.00000
10 -10.0223 2.00000
11 -9.3180 2.00000
12 -9.2360 2.00000
13 -8.9617 2.00000
14 -8.8003 2.00000
15 -8.3764 2.00000
16 -8.1741 2.00000
17 -7.9892 2.00000
18 -7.3725 2.00000
19 -7.1984 2.00000
20 -7.0565 2.00000
21 -6.8917 2.00000
22 -6.2563 2.00000
23 -6.1732 2.00000
24 -5.8473 2.00013
25 -5.4081 2.01352
26 -1.2748 -0.00000
27 0.0785 -0.00000
28 0.4657 0.00000
29 0.5869 0.00000
30 0.8969 0.00000
31 0.9160 0.00000
32 1.0386 0.00000
33 1.2693 0.00000
34 1.2901 0.00000
35 1.5787 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1984 2.00000
2 -23.8735 2.00000
3 -23.5221 2.00000
4 -23.1800 2.00000
5 -14.4137 2.00000
6 -13.4837 2.00000
7 -13.0608 2.00000
8 -11.5916 2.00000
9 -10.4543 2.00000
10 -10.0239 2.00000
11 -9.3185 2.00000
12 -9.2269 2.00000
13 -8.9608 2.00000
14 -8.7986 2.00000
15 -8.3762 2.00000
16 -8.1690 2.00000
17 -7.9932 2.00000
18 -7.3723 2.00000
19 -7.2040 2.00000
20 -7.0638 2.00000
21 -6.8970 2.00000
22 -6.2602 2.00000
23 -6.1666 2.00000
24 -5.8533 2.00011
25 -5.3947 1.98408
26 -1.2818 -0.00000
27 0.1782 0.00000
28 0.4513 0.00000
29 0.5833 0.00000
30 0.7619 0.00000
31 0.8825 0.00000
32 1.1198 0.00000
33 1.2524 0.00000
34 1.3801 0.00000
35 1.5308 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1980 2.00000
2 -23.8732 2.00000
3 -23.5217 2.00000
4 -23.1797 2.00000
5 -14.4122 2.00000
6 -13.4850 2.00000
7 -13.0621 2.00000
8 -11.5897 2.00000
9 -10.4492 2.00000
10 -10.0226 2.00000
11 -9.3185 2.00000
12 -9.2362 2.00000
13 -8.9610 2.00000
14 -8.7989 2.00000
15 -8.3761 2.00000
16 -8.1735 2.00000
17 -7.9898 2.00000
18 -7.3720 2.00000
19 -7.1979 2.00000
20 -7.0559 2.00000
21 -6.8921 2.00000
22 -6.2566 2.00000
23 -6.1674 2.00000
24 -5.8524 2.00011
25 -5.4080 2.01337
26 -1.2697 -0.00000
27 0.1595 0.00000
28 0.5305 0.00000
29 0.5535 0.00000
30 0.8686 0.00000
31 1.0064 0.00000
32 1.1434 0.00000
33 1.2461 0.00000
34 1.2783 0.00000
35 1.5259 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
13.657 -16.732 -0.049 -0.022 0.003 0.062 0.027 -0.004
-16.732 20.529 0.062 0.027 -0.004 -0.079 -0.035 0.005
-0.049 0.062 -10.228 0.012 -0.037 12.630 -0.016 0.050
-0.022 0.027 0.012 -10.228 0.061 -0.016 12.631 -0.082
0.003 -0.004 -0.037 0.061 -10.313 0.050 -0.082 12.745
0.062 -0.079 12.630 -0.016 0.050 -15.516 0.022 -0.067
0.027 -0.035 -0.016 12.631 -0.082 0.022 -15.517 0.110
-0.004 0.005 0.050 -0.082 12.745 -0.067 0.110 -15.670
total augmentation occupancy for first ion, spin component: 1
2.999 0.566 0.169 0.071 -0.009 0.069 0.029 -0.004
0.566 0.139 0.160 0.069 -0.011 0.032 0.014 -0.002
0.169 0.160 2.268 -0.022 0.070 0.284 -0.016 0.051
0.071 0.069 -0.022 2.284 -0.118 -0.016 0.288 -0.084
-0.009 -0.011 0.070 -0.118 2.441 0.051 -0.084 0.402
0.069 0.032 0.284 -0.016 0.051 0.040 -0.005 0.014
0.029 0.014 -0.016 0.288 -0.084 -0.005 0.042 -0.024
-0.004 -0.002 0.051 -0.084 0.402 0.014 -0.024 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 -58.70333 1260.43221 -193.33765 -94.63074 -89.28247 -678.02007
Hartree 707.31547 1658.87155 610.79341 -61.65684 -47.48712 -467.66112
E(xc) -203.25209 -202.17702 -203.36065 -0.20225 -0.37765 -0.68116
Local -1232.88523 -3467.09625 -1008.04778 152.62756 128.69143 1128.64982
n-local 12.89395 13.84856 17.38611 0.06396 0.79260 1.61127
augment 7.87531 6.09912 7.61239 0.43205 0.30175 0.52102
Kinetic 753.74178 712.63460 757.91434 7.68584 7.04933 16.32302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4810843 -9.8541783 -3.5067725 4.3195811 -0.3121278 0.7427780
in kB -8.7816691 -15.7881411 -5.6184714 6.9207349 -0.5000841 1.1900620
external PRESSURE = -10.0627606 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.191E+03 0.646E+02 0.372E+02 -.211E+03 -.734E+02 -.142E+01 0.201E+02 0.890E+01 0.141E-03 -.635E-03 -.203E-03
-.804E+02 -.338E+02 0.143E+03 0.791E+02 0.324E+02 -.157E+03 0.108E+01 0.926E+00 0.139E+02 0.174E-03 0.181E-03 -.130E-04
0.473E+02 0.535E+02 -.157E+03 -.381E+02 -.553E+02 0.170E+03 -.919E+01 0.225E+01 -.130E+02 -.140E-03 -.687E-04 0.220E-03
0.664E+02 -.126E+03 -.233E+02 -.572E+02 0.123E+03 0.186E+02 -.905E+01 0.804E+00 0.553E+01 -.287E-04 0.381E-03 0.473E-04
0.116E+03 0.139E+03 -.202E+02 -.119E+03 -.141E+03 0.194E+02 0.257E+01 0.176E+01 0.518E+00 0.215E-03 -.216E-03 -.176E-03
-.168E+03 0.542E+02 0.440E+02 0.171E+03 -.578E+02 -.419E+02 -.334E+01 0.410E+01 -.209E+01 -.564E-04 -.544E-03 0.142E-03
0.102E+03 -.657E+02 -.133E+03 -.105E+03 0.648E+02 0.138E+03 0.313E+01 -.520E-01 -.557E+01 -.769E-04 0.216E-04 0.190E-03
-.267E+02 -.136E+03 0.567E+02 0.390E+02 0.140E+03 -.595E+02 -.127E+02 -.355E+01 0.262E+01 0.759E-04 0.454E-03 -.380E-04
0.102E+02 0.402E+02 -.289E+02 -.102E+02 -.423E+02 0.306E+02 0.205E-01 0.253E+01 -.178E+01 -.110E-04 -.480E-04 -.849E-05
0.450E+02 0.157E+02 0.263E+02 -.473E+02 -.157E+02 -.282E+02 0.239E+01 0.596E-01 0.196E+01 -.192E-04 -.383E-04 0.236E-05
-.317E+02 0.249E+02 0.349E+02 0.328E+02 -.259E+02 -.370E+02 -.137E+01 0.164E+01 0.216E+01 0.147E-04 -.635E-04 0.463E-05
-.443E+02 0.553E+01 -.280E+02 0.461E+02 -.518E+01 0.302E+02 -.196E+01 -.121E+00 -.232E+01 0.385E-04 -.294E-04 0.155E-04
0.505E+02 -.487E+01 -.165E+02 -.540E+02 0.491E+01 0.166E+02 0.319E+01 0.366E+00 -.339E+00 -.291E-04 -.684E-05 0.312E-04
-.654E+01 -.154E+02 -.504E+02 0.806E+01 0.163E+02 0.536E+02 -.128E+01 -.516E+00 -.300E+01 -.152E-05 0.198E-04 0.357E-04
0.122E+02 -.360E+02 0.262E+02 -.114E+02 0.365E+02 -.275E+02 0.381E+00 -.127E+01 0.895E+00 0.380E-04 0.599E-04 -.132E-04
-.142E+02 -.256E+02 0.414E+02 0.150E+02 0.268E+02 -.443E+02 -.776E+00 -.102E+01 0.287E+01 0.164E-04 0.694E-04 -.295E-05
-.379E+02 -.278E+02 -.239E+02 0.399E+02 0.290E+02 0.265E+02 -.185E+01 -.889E+00 -.257E+01 0.713E-05 0.510E-04 -.161E-04
0.253E+02 -.759E+02 0.334E+02 -.263E+02 0.803E+02 -.360E+02 0.660E+00 -.402E+01 0.239E+01 0.138E-04 0.109E-03 -.278E-04
-----------------------------------------------------------------------------------------------
0.295E+02 -.231E+02 -.111E+02 0.426E-13 -.568E-13 0.782E-13 -.295E+02 0.231E+02 0.111E+02 0.371E-03 -.303E-03 0.191E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69801 2.25893 4.83062 -0.152723 0.096897 0.115153
5.42012 4.74047 3.95017 -0.256274 -0.444858 0.431168
3.32406 3.73030 6.62160 -0.020015 0.449964 -0.052274
3.38366 6.30390 5.69925 0.129796 -1.795428 0.867172
3.32207 2.34557 5.74454 0.041982 -0.255248 -0.320520
5.97131 3.19605 4.38470 -0.156940 0.505586 0.012479
2.82003 5.29406 6.91109 0.251753 -0.965164 -0.257361
5.07167 6.36948 4.19277 -0.287212 0.298261 -0.165330
3.30756 1.12866 6.63036 0.003715 0.368743 -0.054413
2.15444 2.32623 4.80288 0.081906 0.035095 0.146178
6.65280 2.41783 3.27475 -0.318751 0.617273 0.105800
6.94237 3.28614 5.53700 -0.230196 0.221983 -0.219166
1.35373 5.17691 7.03605 -0.304567 0.410374 -0.242852
3.39696 5.56854 8.23192 0.234206 0.427184 0.199723
3.63165 7.76882 4.18324 1.136758 -0.751017 -0.413405
5.44742 6.85717 2.84024 -0.007307 0.098461 -0.038403
5.90441 6.78895 5.32732 0.159421 0.350518 0.067875
3.29860 7.16717 5.11208 -0.305551 0.331375 -0.181825
-----------------------------------------------------------------------------------
total drift: 0.004200 -0.019248 -0.018862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.1942176418 eV
energy without entropy= -88.2059211156 energy(sigma->0) = -88.19811880
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.966 0.005 4.209
2 1.234 2.937 0.004 4.174
3 1.234 2.970 0.004 4.208
4 1.250 2.932 0.006 4.188
5 0.670 0.946 0.301 1.916
6 0.666 0.918 0.280 1.864
7 0.673 0.941 0.281 1.896
8 0.680 0.839 0.195 1.714
9 0.150 0.001 0.000 0.150
10 0.151 0.001 0.000 0.152
11 0.148 0.001 0.000 0.148
12 0.150 0.001 0.000 0.150
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.135 0.000 0.000 0.136
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.153
18 0.126 0.006 0.000 0.132
--------------------------------------------------
tot 9.11 15.46 1.08 25.65
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 163.064
User time (sec): 162.104
System time (sec): 0.960
Elapsed time (sec): 163.319
Maximum memory used (kb): 892988.
Average memory used (kb): N/A
Minor page faults: 176856
Major page faults: 0
Voluntary context switches: 5331