iterations/neb0_image05_iter46_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 22:37:07
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 0.469 0.226 0.483- 5 1.62 6 1.65
2 0.528 0.476 0.409- 6 1.62 8 1.68
3 0.335 0.365 0.662- 5 1.64 7 1.66
4 0.350 0.606 0.561- 18 1.09 7 1.67 8 2.03
5 0.333 0.230 0.570- 9 1.47 10 1.48 1 1.62 3 1.64
6 0.591 0.329 0.441- 11 1.48 12 1.48 2 1.62 1 1.65
7 0.286 0.521 0.690- 14 1.51 13 1.52 3 1.66 4 1.67
8 0.502 0.640 0.430- 17 1.48 16 1.49 15 1.64 2 1.68 4 2.03
9 0.331 0.118 0.664- 5 1.47
10 0.214 0.233 0.482- 5 1.48
11 0.656 0.262 0.327- 6 1.48
12 0.690 0.337 0.551- 6 1.48
13 0.134 0.532 0.693- 7 1.52
14 0.343 0.568 0.821- 7 1.51
15 0.391 0.761 0.423- 8 1.64
16 0.533 0.684 0.291- 8 1.49
17 0.596 0.690 0.533- 8 1.48
18 0.330 0.695 0.502- 4 1.09
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)
0.469376580 0.225550820 0.482862350
0.527700140 0.475597680 0.408910110
0.334987330 0.365256700 0.662107970
0.350070820 0.606404550 0.561115690
0.332921580 0.229962820 0.569539420
0.590624520 0.329344190 0.440885790
0.285863240 0.520890740 0.689627490
0.501641490 0.639984960 0.430003290
0.330737670 0.117788500 0.664165140
0.213925000 0.232912650 0.481530550
0.655995820 0.261953620 0.326767190
0.689583060 0.336647250 0.551012620
0.134258470 0.532370280 0.692955820
0.343215590 0.568322440 0.821271310
0.390731110 0.760746860 0.422684770
0.532710690 0.683712900 0.290568530
0.595724370 0.690034900 0.533285480
0.330018630 0.695036090 0.501764470
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)
0.46937658 0.22555082 0.48286235
0.52770014 0.47559768 0.40891011
0.33498733 0.36525670 0.66210797
0.35007082 0.60640455 0.56111569
0.33292158 0.22996282 0.56953942
0.59062452 0.32934419 0.44088579
0.28586324 0.52089074 0.68962749
0.50164149 0.63998496 0.43000329
0.33073767 0.11778850 0.66416514
0.21392500 0.23291265 0.48153055
0.65599582 0.26195362 0.32676719
0.68958306 0.33664725 0.55101262
0.13425847 0.53237028 0.69295582
0.34321559 0.56832244 0.82127131
0.39073111 0.76074686 0.42268477
0.53271069 0.68371290 0.29056853
0.59572437 0.69003490 0.53328548
0.33001863 0.69503609 0.50176447
position of ions in cartesian coordinates (Angst):
4.69376580 2.25550820 4.82862350
5.27700140 4.75597680 4.08910110
3.34987330 3.65256700 6.62107970
3.50070820 6.06404550 5.61115690
3.32921580 2.29962820 5.69539420
5.90624520 3.29344190 4.40885790
2.85863240 5.20890740 6.89627490
5.01641490 6.39984960 4.30003290
3.30737670 1.17788500 6.64165140
2.13925000 2.32912650 4.81530550
6.55995820 2.61953620 3.26767190
6.89583060 3.36647250 5.51012620
1.34258470 5.32370280 6.92955820
3.43215590 5.68322440 8.21271310
3.90731110 7.60746860 4.22684770
5.32710690 6.83712900 2.90568530
5.95724370 6.90034900 5.33285480
3.30018630 6.95036090 5.01764470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4059 (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) : 0.3733537E+03 (-0.1431187E+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 = 1142.93410434
-Hartree energ DENC = -2935.11639795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70155108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00489989
eigenvalues EBANDS = -267.89531119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.35366417 eV
energy without entropy = 373.34876428 energy(sigma->0) = 373.35203087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3689753E+03 (-0.3571171E+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 = 1142.93410434
-Hartree energ DENC = -2935.11639795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70155108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00526141
eigenvalues EBANDS = -636.87093742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.37839945 eV
energy without entropy = 4.37313804 energy(sigma->0) = 4.37664565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9805024E+02 (-0.9769414E+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 = 1142.93410434
-Hartree energ DENC = -2935.11639795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70155108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01187990
eigenvalues EBANDS = -734.92779644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.67184107 eV
energy without entropy = -93.68372097 energy(sigma->0) = -93.67580104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4732490E+01 (-0.4718359E+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 = 1142.93410434
-Hartree energ DENC = -2935.11639795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70155108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160528
eigenvalues EBANDS = -739.66001202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.40433128 eV
energy without entropy = -98.41593656 energy(sigma->0) = -98.40819970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1005369E+00 (-0.1004956E+00)
number of electron 49.9999972 magnetization
augmentation part 2.6697603 magnetization
Broyden mixing:
rms(total) = 0.21973E+01 rms(broyden)= 0.21964E+01
rms(prec ) = 0.26955E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -2935.11639795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70155108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160389
eigenvalues EBANDS = -739.76054754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.50486818 eV
energy without entropy = -98.51647207 energy(sigma->0) = -98.50873615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8290350E+01 (-0.2903110E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1166095 magnetization
Broyden mixing:
rms(total) = 0.11324E+01 rms(broyden)= 0.11320E+01
rms(prec ) = 0.12679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
1.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3035.05665139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20591594
PAW double counting = 3083.24655777 -3021.58891061
entropy T*S EENTRO = 0.01192233
eigenvalues EBANDS = -636.60260750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21451792 eV
energy without entropy = -90.22644025 energy(sigma->0) = -90.21849203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8475694E+00 (-0.1715597E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0307818 magnetization
Broyden mixing:
rms(total) = 0.46664E+00 rms(broyden)= 0.46658E+00
rms(prec ) = 0.57360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1178 1.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3060.79694124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24254760
PAW double counting = 4660.71992253 -4599.17210595
entropy T*S EENTRO = 0.01180608
eigenvalues EBANDS = -611.94143307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36694850 eV
energy without entropy = -89.37875458 energy(sigma->0) = -89.37088386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3783123E+00 (-0.5908039E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0515784 magnetization
Broyden mixing:
rms(total) = 0.16162E+00 rms(broyden)= 0.16161E+00
rms(prec ) = 0.22454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
2.1612 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3076.26385955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46806737
PAW double counting = 5354.02967146 -5292.48105350
entropy T*S EENTRO = 0.01169146
eigenvalues EBANDS = -597.32240895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98863618 eV
energy without entropy = -89.00032763 energy(sigma->0) = -88.99253333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8807673E-01 (-0.1297472E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0531505 magnetization
Broyden mixing:
rms(total) = 0.44133E-01 rms(broyden)= 0.44110E-01
rms(prec ) = 0.90436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
2.3324 1.0994 1.0994 1.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3092.06684194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42857897
PAW double counting = 5637.79960872 -5576.30169814
entropy T*S EENTRO = 0.01168351
eigenvalues EBANDS = -582.34114609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90055945 eV
energy without entropy = -88.91224295 energy(sigma->0) = -88.90445395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1053612E-01 (-0.3061911E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0446109 magnetization
Broyden mixing:
rms(total) = 0.29627E-01 rms(broyden)= 0.29617E-01
rms(prec ) = 0.59099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
2.3958 2.3958 0.9328 1.1284 1.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3099.75520057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74003484
PAW double counting = 5672.92979822 -5611.44193924
entropy T*S EENTRO = 0.01170492
eigenvalues EBANDS = -574.94367704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89002333 eV
energy without entropy = -88.90172825 energy(sigma->0) = -88.89392497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2313177E-02 (-0.1028726E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0491149 magnetization
Broyden mixing:
rms(total) = 0.13735E-01 rms(broyden)= 0.13729E-01
rms(prec ) = 0.32421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.5899 2.2976 1.0189 1.0189 1.1184 1.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3103.34045168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76226729
PAW double counting = 5608.79755407 -5547.27093989
entropy T*S EENTRO = 0.01173971
eigenvalues EBANDS = -571.42176154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89233650 eV
energy without entropy = -88.90407622 energy(sigma->0) = -88.89624974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1954491E-02 (-0.2301005E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0470390 magnetization
Broyden mixing:
rms(total) = 0.10020E-01 rms(broyden)= 0.10018E-01
rms(prec ) = 0.23232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
2.9456 2.5611 1.3587 1.3587 0.9278 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3105.60707472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83941414
PAW double counting = 5619.22971192 -5557.70390928
entropy T*S EENTRO = 0.01173028
eigenvalues EBANDS = -569.23341888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89429100 eV
energy without entropy = -88.90602128 energy(sigma->0) = -88.89820109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.5218070E-02 (-0.3098316E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0484311 magnetization
Broyden mixing:
rms(total) = 0.92538E-02 rms(broyden)= 0.92498E-02
rms(prec ) = 0.14927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
3.3141 2.4029 2.1240 0.9160 1.1036 1.1036 0.9929 0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3107.41712611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84384354
PAW double counting = 5604.87766269 -5543.33871322
entropy T*S EENTRO = 0.01171444
eigenvalues EBANDS = -567.44614594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89950907 eV
energy without entropy = -88.91122350 energy(sigma->0) = -88.90341388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2014575E-02 (-0.6394102E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0471257 magnetization
Broyden mixing:
rms(total) = 0.45862E-02 rms(broyden)= 0.45850E-02
rms(prec ) = 0.87659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
4.2336 2.5477 2.2672 1.1770 1.1770 1.1294 1.1294 0.9354 0.8168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.19659715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86517692
PAW double counting = 5611.40585889 -5549.86949328
entropy T*S EENTRO = 0.01172564
eigenvalues EBANDS = -566.68745019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90152364 eV
energy without entropy = -88.91324928 energy(sigma->0) = -88.90543219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2999577E-02 (-0.1302118E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0463401 magnetization
Broyden mixing:
rms(total) = 0.52804E-02 rms(broyden)= 0.52758E-02
rms(prec ) = 0.76434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7933
5.4326 2.7055 2.1717 1.4890 1.1012 1.1012 0.9415 0.9415 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.67159899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86631452
PAW double counting = 5611.22043530 -5549.68492791
entropy T*S EENTRO = 0.01173972
eigenvalues EBANDS = -566.21574140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90452322 eV
energy without entropy = -88.91626293 energy(sigma->0) = -88.90843646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 965
total energy-change (2. order) :-0.1250446E-02 (-0.3736935E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0468204 magnetization
Broyden mixing:
rms(total) = 0.21127E-02 rms(broyden)= 0.21112E-02
rms(prec ) = 0.35513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
5.5914 2.5013 2.5013 1.0408 1.0408 1.0544 1.0544 1.2341 1.2341 1.0075
0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.69032699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85901155
PAW double counting = 5610.36130411 -5548.82495527
entropy T*S EENTRO = 0.01172953
eigenvalues EBANDS = -566.19179213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90577366 eV
energy without entropy = -88.91750319 energy(sigma->0) = -88.90968351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1009208E-02 (-0.2151743E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0465683 magnetization
Broyden mixing:
rms(total) = 0.19609E-02 rms(broyden)= 0.19594E-02
rms(prec ) = 0.29145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
6.8310 3.2126 2.5752 2.0265 0.9899 0.9899 1.1495 1.1495 1.0342 1.0342
0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.78946795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86161162
PAW double counting = 5613.32863812 -5551.79300937
entropy T*S EENTRO = 0.01172768
eigenvalues EBANDS = -566.09553849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90678287 eV
energy without entropy = -88.91851055 energy(sigma->0) = -88.91069210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.6203992E-03 (-0.9271507E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0470252 magnetization
Broyden mixing:
rms(total) = 0.14183E-02 rms(broyden)= 0.14178E-02
rms(prec ) = 0.19099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
6.9702 3.4333 2.6495 2.0563 1.3419 1.1024 1.1024 0.9134 0.8699 0.9778
0.9778 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.69283415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85378324
PAW double counting = 5611.77658637 -5550.24013443
entropy T*S EENTRO = 0.01172901
eigenvalues EBANDS = -566.18578884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90740327 eV
energy without entropy = -88.91913228 energy(sigma->0) = -88.91131294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1801790E-03 (-0.4764147E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0469438 magnetization
Broyden mixing:
rms(total) = 0.60361E-03 rms(broyden)= 0.60248E-03
rms(prec ) = 0.84892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
7.2159 3.7498 2.4435 2.4435 1.6083 0.9918 0.9918 1.0757 1.0757 1.0167
1.0167 0.8110 1.0032 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.70640777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85464625
PAW double counting = 5611.92058619 -5550.38450780
entropy T*S EENTRO = 0.01173056
eigenvalues EBANDS = -566.17288641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90758345 eV
energy without entropy = -88.91931401 energy(sigma->0) = -88.91149364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1146056E-03 (-0.1167569E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0469002 magnetization
Broyden mixing:
rms(total) = 0.38481E-03 rms(broyden)= 0.38466E-03
rms(prec ) = 0.52641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9582
7.6118 4.4121 2.6806 2.3768 2.1268 1.1354 1.1354 1.0953 1.0953 0.9217
0.8609 0.9680 0.9680 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.67780164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85329460
PAW double counting = 5611.60241811 -5550.06628166
entropy T*S EENTRO = 0.01172936
eigenvalues EBANDS = -566.20031236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90769806 eV
energy without entropy = -88.91942742 energy(sigma->0) = -88.91160784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5532747E-04 (-0.8514470E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0468680 magnetization
Broyden mixing:
rms(total) = 0.31244E-03 rms(broyden)= 0.31233E-03
rms(prec ) = 0.40235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.7871 4.6618 2.6188 2.6188 2.0775 1.6293 0.9811 0.9811 1.0815 1.0815
1.0619 1.0619 1.0031 0.9334 0.9334 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.67961164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85379787
PAW double counting = 5611.74875315 -5550.21256827
entropy T*S EENTRO = 0.01172900
eigenvalues EBANDS = -566.19910903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90775338 eV
energy without entropy = -88.91948238 energy(sigma->0) = -88.91166305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1595135E-04 (-0.2609948E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0468981 magnetization
Broyden mixing:
rms(total) = 0.10636E-03 rms(broyden)= 0.10626E-03
rms(prec ) = 0.14420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.8481 4.8732 2.8808 2.5953 1.8809 1.8809 0.9888 0.9888 1.2352 1.2352
1.0299 1.0299 1.0696 1.0696 0.9408 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.67375873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85339989
PAW double counting = 5611.35875311 -5549.82241769
entropy T*S EENTRO = 0.01172944
eigenvalues EBANDS = -566.20473089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90776933 eV
energy without entropy = -88.91949878 energy(sigma->0) = -88.91167915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5188568E-05 (-0.2324445E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0468981 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.93410434
-Hartree energ DENC = -3108.67477994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85338519
PAW double counting = 5611.32927912 -5549.79294703
entropy T*S EENTRO = 0.01172984
eigenvalues EBANDS = -566.20369724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90777452 eV
energy without entropy = -88.91950436 energy(sigma->0) = -88.91168447
--------------------------------------------------------------------------------------------------------
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 -79.5123 2 -79.4351 3 -79.7116 4 -80.3910 5 -92.9728
6 -92.8952 7 -93.5740 8 -93.1876 9 -39.6512 10 -39.6905
11 -39.4780 12 -39.4451 13 -39.9473 14 -39.8962 15 -39.5102
16 -39.0063 17 -39.5985 18 -43.1343
E-fermi : -5.2477 XC(G=0): -2.5888 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6503 2.00000
2 -24.0133 2.00000
3 -23.5946 2.00000
4 -23.1711 2.00000
5 -14.8008 2.00000
6 -13.4552 2.00000
7 -13.1297 2.00000
8 -11.5308 2.00000
9 -10.5614 2.00000
10 -10.1761 2.00000
11 -9.5107 2.00000
12 -9.3325 2.00000
13 -9.1994 2.00000
14 -8.8972 2.00000
15 -8.3636 2.00000
16 -8.2433 2.00000
17 -8.1216 2.00000
18 -7.3730 2.00000
19 -7.1856 2.00000
20 -6.9743 2.00000
21 -6.9553 2.00000
22 -6.3748 2.00000
23 -6.2328 2.00000
24 -5.8297 2.00031
25 -5.4121 1.99093
26 -0.2150 -0.00000
27 0.0395 -0.00000
28 0.2878 0.00000
29 0.7086 0.00000
30 0.8501 0.00000
31 1.0085 0.00000
32 1.3396 0.00000
33 1.5664 0.00000
34 1.6177 0.00000
35 1.6520 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6508 2.00000
2 -24.0137 2.00000
3 -23.5951 2.00000
4 -23.1716 2.00000
5 -14.8010 2.00000
6 -13.4556 2.00000
7 -13.1299 2.00000
8 -11.5315 2.00000
9 -10.5602 2.00000
10 -10.1772 2.00000
11 -9.5110 2.00000
12 -9.3337 2.00000
13 -9.2001 2.00000
14 -8.8964 2.00000
15 -8.3640 2.00000
16 -8.2439 2.00000
17 -8.1229 2.00000
18 -7.3737 2.00000
19 -7.1865 2.00000
20 -6.9758 2.00000
21 -6.9570 2.00000
22 -6.3763 2.00000
23 -6.2313 2.00000
24 -5.8328 2.00028
25 -5.4132 1.99354
26 -0.1809 -0.00000
27 0.2178 0.00000
28 0.3072 0.00000
29 0.5896 0.00000
30 0.7573 0.00000
31 0.9853 0.00000
32 1.1260 0.00000
33 1.5043 0.00000
34 1.5284 0.00000
35 1.7352 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6507 2.00000
2 -24.0137 2.00000
3 -23.5951 2.00000
4 -23.1717 2.00000
5 -14.8003 2.00000
6 -13.4571 2.00000
7 -13.1304 2.00000
8 -11.5298 2.00000
9 -10.5567 2.00000
10 -10.1766 2.00000
11 -9.5151 2.00000
12 -9.3430 2.00000
13 -9.1986 2.00000
14 -8.8958 2.00000
15 -8.3646 2.00000
16 -8.2437 2.00000
17 -8.1196 2.00000
18 -7.3749 2.00000
19 -7.1798 2.00000
20 -6.9683 2.00000
21 -6.9552 2.00000
22 -6.3737 2.00000
23 -6.2318 2.00000
24 -5.8387 2.00024
25 -5.4201 2.00854
26 -0.1799 -0.00000
27 0.0585 -0.00000
28 0.3077 0.00000
29 0.7233 0.00000
30 0.8862 0.00000
31 1.0313 0.00000
32 1.2771 0.00000
33 1.3631 0.00000
34 1.5359 0.00000
35 1.6221 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6507 2.00000
2 -24.0138 2.00000
3 -23.5951 2.00000
4 -23.1716 2.00000
5 -14.8010 2.00000
6 -13.4555 2.00000
7 -13.1299 2.00000
8 -11.5313 2.00000
9 -10.5611 2.00000
10 -10.1766 2.00000
11 -9.5111 2.00000
12 -9.3330 2.00000
13 -9.2013 2.00000
14 -8.8975 2.00000
15 -8.3630 2.00000
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17 -8.1224 2.00000
18 -7.3738 2.00000
19 -7.1872 2.00000
20 -6.9745 2.00000
21 -6.9550 2.00000
22 -6.3771 2.00000
23 -6.2336 2.00000
24 -5.8302 2.00030
25 -5.4120 1.99073
26 -0.2091 -0.00000
27 0.1389 0.00000
28 0.3048 0.00000
29 0.5690 0.00000
30 0.8565 0.00000
31 1.0459 0.00000
32 1.2531 0.00000
33 1.4513 0.00000
34 1.5439 0.00000
35 1.7407 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6507 2.00000
2 -24.0138 2.00000
3 -23.5950 2.00000
4 -23.1716 2.00000
5 -14.8003 2.00000
6 -13.4572 2.00000
7 -13.1304 2.00000
8 -11.5298 2.00000
9 -10.5554 2.00000
10 -10.1771 2.00000
11 -9.5149 2.00000
12 -9.3437 2.00000
13 -9.1989 2.00000
14 -8.8944 2.00000
15 -8.3647 2.00000
16 -8.2438 2.00000
17 -8.1203 2.00000
18 -7.3746 2.00000
19 -7.1796 2.00000
20 -6.9691 2.00000
21 -6.9561 2.00000
22 -6.3743 2.00000
23 -6.2295 2.00000
24 -5.8414 2.00022
25 -5.4203 2.00878
26 -0.1451 -0.00000
27 0.1848 0.00000
28 0.3765 0.00000
29 0.6596 0.00000
30 0.7761 0.00000
31 1.0245 0.00000
32 1.1817 0.00000
33 1.3701 0.00000
34 1.4312 0.00000
35 1.5060 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6506 2.00000
2 -24.0138 2.00000
3 -23.5951 2.00000
4 -23.1716 2.00000
5 -14.8003 2.00000
6 -13.4570 2.00000
7 -13.1303 2.00000
8 -11.5298 2.00000
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10 -10.1765 2.00000
11 -9.5150 2.00000
12 -9.3430 2.00000
13 -9.2001 2.00000
14 -8.8958 2.00000
15 -8.3636 2.00000
16 -8.2442 2.00000
17 -8.1194 2.00000
18 -7.3748 2.00000
19 -7.1805 2.00000
20 -6.9680 2.00000
21 -6.9540 2.00000
22 -6.3752 2.00000
23 -6.2318 2.00000
24 -5.8386 2.00024
25 -5.4193 2.00681
26 -0.1971 -0.00000
27 0.0871 0.00000
28 0.4270 0.00000
29 0.7258 0.00000
30 0.8940 0.00000
31 1.0429 0.00000
32 1.1492 0.00000
33 1.3541 0.00000
34 1.4109 0.00000
35 1.6179 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6507 2.00000
2 -24.0137 2.00000
3 -23.5951 2.00000
4 -23.1716 2.00000
5 -14.8010 2.00000
6 -13.4556 2.00000
7 -13.1299 2.00000
8 -11.5316 2.00000
9 -10.5597 2.00000
10 -10.1771 2.00000
11 -9.5110 2.00000
12 -9.3337 2.00000
13 -9.2016 2.00000
14 -8.8961 2.00000
15 -8.3629 2.00000
16 -8.2443 2.00000
17 -8.1230 2.00000
18 -7.3736 2.00000
19 -7.1871 2.00000
20 -6.9750 2.00000
21 -6.9559 2.00000
22 -6.3778 2.00000
23 -6.2312 2.00000
24 -5.8326 2.00028
25 -5.4125 1.99181
26 -0.2074 -0.00000
27 0.3147 0.00000
28 0.3356 0.00000
29 0.6432 0.00000
30 0.7608 0.00000
31 0.9337 0.00000
32 1.2376 0.00000
33 1.3703 0.00000
34 1.5720 0.00000
35 1.6031 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6503 2.00000
2 -24.0134 2.00000
3 -23.5947 2.00000
4 -23.1712 2.00000
5 -14.8001 2.00000
6 -13.4569 2.00000
7 -13.1300 2.00000
8 -11.5295 2.00000
9 -10.5547 2.00000
10 -10.1767 2.00000
11 -9.5146 2.00000
12 -9.3434 2.00000
13 -9.2003 2.00000
14 -8.8939 2.00000
15 -8.3632 2.00000
16 -8.2438 2.00000
17 -8.1198 2.00000
18 -7.3741 2.00000
19 -7.1797 2.00000
20 -6.9680 2.00000
21 -6.9546 2.00000
22 -6.3752 2.00000
23 -6.2290 2.00000
24 -5.8405 2.00023
25 -5.4193 2.00675
26 -0.1843 -0.00000
27 0.2080 0.00000
28 0.4709 0.00000
29 0.6772 0.00000
30 0.8722 0.00000
31 1.1213 0.00000
32 1.1905 0.00000
33 1.2710 0.00000
34 1.4015 0.00000
35 1.6136 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
13.649 -16.721 -0.049 -0.024 0.013 0.062 0.031 -0.017
-16.721 20.515 0.062 0.031 -0.017 -0.079 -0.039 0.021
-0.049 0.062 -10.220 0.013 -0.041 12.619 -0.018 0.055
-0.024 0.031 0.013 -10.213 0.059 -0.018 12.610 -0.079
0.013 -0.017 -0.041 0.059 -10.302 0.055 -0.079 12.728
0.062 -0.079 12.619 -0.018 0.055 -15.499 0.024 -0.073
0.031 -0.039 -0.018 12.610 -0.079 0.024 -15.487 0.107
-0.017 0.021 0.055 -0.079 12.728 -0.073 0.107 -15.646
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.174 0.086 -0.049 0.071 0.035 -0.019
0.580 0.144 0.159 0.077 -0.041 0.033 0.016 -0.008
0.174 0.159 2.294 -0.026 0.074 0.296 -0.018 0.055
0.086 0.077 -0.026 2.302 -0.126 -0.018 0.289 -0.081
-0.049 -0.041 0.074 -0.126 2.458 0.055 -0.082 0.406
0.071 0.033 0.296 -0.018 0.055 0.043 -0.005 0.016
0.035 0.016 -0.018 0.289 -0.082 -0.005 0.042 -0.023
-0.019 -0.008 0.055 -0.081 0.406 0.016 -0.023 0.075
------------------------ 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 -11.97935 1321.87982 -166.96850 -85.91398 -88.82334 -716.40844
Hartree 739.69305 1722.29702 646.69535 -51.72987 -51.53054 -491.26616
E(xc) -204.34272 -203.45424 -204.49108 -0.03962 -0.34233 -0.68247
Local -1310.21712 -3594.71840 -1071.78357 133.39170 133.03617 1191.23353
n-local 13.90568 14.49326 16.18153 -1.92892 1.19120 1.35455
augment 7.86946 6.50670 7.86554 0.53348 0.21150 0.44066
Kinetic 755.20517 721.90338 762.92538 7.07922 5.53697 13.97217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3327793 -3.5594041 -2.0423079 1.3920181 -0.7203662 -1.3561507
in kB -3.7375261 -5.7027966 -3.2721393 2.2302599 -1.1541544 -2.1727939
external PRESSURE = -4.2374874 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
-----------------------------------------------------------------------------------------------
-.489E+02 0.207E+03 0.731E+02 0.544E+02 -.227E+03 -.830E+02 -.507E+01 0.199E+02 0.962E+01 0.669E-04 -.615E-03 -.366E-03
-.830E+02 -.376E+02 0.152E+03 0.761E+02 0.384E+02 -.163E+03 0.669E+01 -.390E+00 0.111E+02 0.287E-03 0.115E-03 -.987E-04
0.559E+02 0.632E+02 -.178E+03 -.455E+02 -.671E+02 0.191E+03 -.108E+02 0.486E+01 -.122E+02 -.376E-03 0.122E-03 0.122E-03
0.788E+02 -.131E+03 -.279E+02 -.698E+02 0.126E+03 0.239E+02 -.934E+01 0.527E+01 0.384E+01 -.227E-03 0.590E-03 0.210E-05
0.126E+03 0.147E+03 -.141E+02 -.128E+03 -.149E+03 0.143E+02 0.117E+01 0.204E+01 0.118E+00 0.632E-03 -.568E-03 -.747E-03
-.178E+03 0.621E+02 0.466E+02 0.181E+03 -.635E+02 -.461E+02 -.366E+01 0.104E+01 -.330E+00 -.212E-03 -.118E-02 0.190E-03
0.113E+03 -.718E+02 -.150E+03 -.115E+03 0.718E+02 0.153E+03 0.181E+01 -.770E+00 -.265E+01 -.314E-03 0.300E-03 0.381E-03
-.546E+02 -.145E+03 0.632E+02 0.647E+02 0.150E+03 -.672E+02 -.963E+01 -.571E+01 0.370E+01 0.117E-03 0.863E-03 -.161E-03
0.107E+02 0.421E+02 -.312E+02 -.108E+02 -.450E+02 0.334E+02 0.275E-01 0.249E+01 -.216E+01 -.318E-05 -.643E-04 -.334E-04
0.470E+02 0.160E+02 0.261E+02 -.497E+02 -.160E+02 -.281E+02 0.257E+01 -.660E-01 0.190E+01 -.229E-04 -.449E-04 -.298E-04
-.334E+02 0.235E+02 0.385E+02 0.349E+02 -.248E+02 -.413E+02 -.144E+01 0.155E+01 0.245E+01 0.228E-04 -.721E-04 -.245E-04
-.475E+02 0.590E+01 -.276E+02 0.496E+02 -.563E+01 0.301E+02 -.214E+01 -.116E+00 -.234E+01 0.440E-04 -.383E-04 -.939E-05
0.498E+02 -.964E+01 -.146E+02 -.522E+02 0.987E+01 0.145E+02 0.300E+01 -.201E+00 -.107E+00 -.310E-04 0.593E-05 0.240E-04
-.538E+01 -.191E+02 -.487E+02 0.646E+01 0.199E+02 0.509E+02 -.116E+01 -.950E+00 -.270E+01 -.113E-04 0.398E-04 0.462E-04
0.118E+02 -.447E+02 0.242E+02 -.126E+02 0.466E+02 -.250E+02 0.710E+00 -.209E+01 0.831E+00 0.320E-04 0.833E-04 -.434E-04
-.137E+02 -.255E+02 0.441E+02 0.146E+02 0.263E+02 -.471E+02 -.569E+00 -.936E+00 0.284E+01 0.236E-04 0.951E-04 -.229E-04
-.398E+02 -.300E+02 -.220E+02 0.418E+02 0.312E+02 0.241E+02 -.201E+01 -.107E+01 -.221E+01 0.139E-04 0.739E-04 -.357E-04
0.388E+02 -.744E+02 0.330E+02 -.403E+02 0.777E+02 -.343E+02 0.135E+01 -.351E+01 0.208E+01 -.272E-04 0.257E-03 -.145E-03
-----------------------------------------------------------------------------------------------
0.284E+02 -.213E+02 -.138E+02 0.426E-13 -.185E-12 -.284E-13 -.285E+02 0.213E+02 0.138E+02 0.140E-04 -.418E-04 -.952E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69377 2.25551 4.82862 0.377720 -0.149775 -0.335168
5.27700 4.75598 4.08910 -0.220461 0.434294 -0.040967
3.34987 3.65257 6.62108 -0.422665 0.963668 0.610786
3.50071 6.06405 5.61116 -0.367609 0.204840 -0.184574
3.32922 2.29963 5.69539 -0.290708 0.143670 0.326672
5.90625 3.29344 4.40886 -0.035444 -0.388885 0.161765
2.85863 5.20891 6.89627 -0.039783 -0.729614 0.165076
5.01641 6.39985 4.30003 0.458141 0.115896 -0.379253
3.30738 1.17789 6.64165 -0.038612 -0.381820 0.095434
2.13925 2.32913 4.81531 -0.121883 -0.052698 -0.149138
6.55996 2.61954 3.26767 0.011407 0.211089 -0.338015
6.89583 3.36647 5.51013 0.044107 0.152729 0.204629
1.34258 5.32370 6.92956 0.525584 0.022409 -0.165756
3.43216 5.68322 8.21271 -0.076998 -0.136462 -0.457367
3.90731 7.60747 4.22685 -0.060841 -0.154447 -0.038918
5.32711 6.83713 2.90569 0.341703 -0.149882 -0.110109
5.95724 6.90035 5.33285 0.042248 0.118016 -0.081301
3.30019 6.95036 5.01764 -0.125908 -0.223029 0.716205
-----------------------------------------------------------------------------------
total drift: -0.007969 0.019219 0.002405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9077745226 eV
energy without entropy= -88.9195043644 energy(sigma->0) = -88.91168447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.979 0.006 4.224
2 1.233 2.975 0.004 4.213
3 1.234 2.975 0.005 4.214
4 1.247 2.944 0.006 4.198
5 0.677 0.980 0.323 1.979
6 0.671 0.966 0.315 1.952
7 0.670 0.927 0.278 1.875
8 0.660 0.891 0.237 1.788
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.147 0.001 0.000 0.148
14 0.148 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.121 0.005 0.000 0.126
--------------------------------------------------
tot 9.12 15.65 1.17 25.94
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.368
User time (sec): 160.484
System time (sec): 0.884
Elapsed time (sec): 161.465
Maximum memory used (kb): 887680.
Average memory used (kb): N/A
Minor page faults: 180763
Major page faults: 0
Voluntary context switches: 4701