./iterations/neb0_image07_iter64_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 23:27:51
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 0.471 0.219 0.484- 6 1.65 5 1.65
2 0.550 0.464 0.403- 6 1.63 8 1.63
3 0.332 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.588 0.551- 7 1.64 8 1.65
5 0.332 0.225 0.574- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.501 0.610 0.456- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.104 0.659- 5 1.49
10 0.216 0.234 0.480- 5 1.50
11 0.663 0.254 0.323- 6 1.48
12 0.692 0.327 0.558- 6 1.49
13 0.152 0.538 0.673- 7 1.48
14 0.355 0.571 0.806- 7 1.48
15 0.348 0.814 0.420- 18 0.74
16 0.482 0.684 0.329- 8 1.48
17 0.602 0.680 0.540- 8 1.49
18 0.322 0.776 0.478- 15 0.74
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)
0.470593940 0.218842590 0.484004720
0.550107320 0.463636450 0.403278410
0.331664080 0.355368680 0.674519900
0.367779910 0.587965940 0.550589190
0.332417060 0.224982110 0.573595350
0.599202500 0.313166210 0.443102680
0.298222020 0.516119810 0.680131650
0.501119810 0.610297180 0.455682380
0.327172160 0.103606250 0.659384810
0.215854680 0.233721370 0.480001570
0.662548010 0.254262440 0.323062610
0.692423920 0.327497500 0.558173620
0.151726910 0.538044440 0.672672210
0.354540260 0.571280700 0.805656030
0.348100050 0.813929860 0.419815470
0.482350270 0.684326250 0.329034870
0.602152960 0.679535800 0.540284960
0.322110280 0.775934380 0.478067530
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)
0.47059394 0.21884259 0.48400472
0.55010732 0.46363645 0.40327841
0.33166408 0.35536868 0.67451990
0.36777991 0.58796594 0.55058919
0.33241706 0.22498211 0.57359535
0.59920250 0.31316621 0.44310268
0.29822202 0.51611981 0.68013165
0.50111981 0.61029718 0.45568238
0.32717216 0.10360625 0.65938481
0.21585468 0.23372137 0.48000157
0.66254801 0.25426244 0.32306261
0.69242392 0.32749750 0.55817362
0.15172691 0.53804444 0.67267221
0.35454026 0.57128070 0.80565603
0.34810005 0.81392986 0.41981547
0.48235027 0.68432625 0.32903487
0.60215296 0.67953580 0.54028496
0.32211028 0.77593438 0.47806753
position of ions in cartesian coordinates (Angst):
4.70593940 2.18842590 4.84004720
5.50107320 4.63636450 4.03278410
3.31664080 3.55368680 6.74519900
3.67779910 5.87965940 5.50589190
3.32417060 2.24982110 5.73595350
5.99202500 3.13166210 4.43102680
2.98222020 5.16119810 6.80131650
5.01119810 6.10297180 4.55682380
3.27172160 1.03606250 6.59384810
2.15854680 2.33721370 4.80001570
6.62548010 2.54262440 3.23062610
6.92423920 3.27497500 5.58173620
1.51726910 5.38044440 6.72672210
3.54540260 5.71280700 8.05656030
3.48100050 8.13929860 4.19815470
4.82350270 6.84326250 3.29034870
6.02152960 6.79535800 5.40284960
3.22110280 7.75934380 4.78067530
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1350
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3784643E+03 (-0.1428522E+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 = 1131.27956324
-Hartree energ DENC = -2920.09711085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46974647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00629401
eigenvalues EBANDS = -265.91901462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.46429624 eV
energy without entropy = 378.45800223 energy(sigma->0) = 378.46219824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3740354E+03 (-0.3607002E+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 = 1131.27956324
-Hartree energ DENC = -2920.09711085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46974647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00581512
eigenvalues EBANDS = -639.95390759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42892439 eV
energy without entropy = 4.42310927 energy(sigma->0) = 4.42698602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008238E+03 (-0.1004950E+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 = 1131.27956324
-Hartree energ DENC = -2920.09711085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46974647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01575531
eigenvalues EBANDS = -740.78760873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39483656 eV
energy without entropy = -96.41059187 energy(sigma->0) = -96.40008833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4481359E+01 (-0.4470924E+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 = 1131.27956324
-Hartree energ DENC = -2920.09711085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46974647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02177349
eigenvalues EBANDS = -745.27498563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.87619529 eV
energy without entropy = -100.89796878 energy(sigma->0) = -100.88345312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8781722E-01 (-0.8778011E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6999666 magnetization
Broyden mixing:
rms(total) = 0.22791E+01 rms(broyden)= 0.22783E+01
rms(prec ) = 0.27805E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -2920.09711085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46974647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132041
eigenvalues EBANDS = -745.36234977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.96401251 eV
energy without entropy = -100.98533292 energy(sigma->0) = -100.97111931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8643461E+01 (-0.3065392E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1345997 magnetization
Broyden mixing:
rms(total) = 0.11948E+01 rms(broyden)= 0.11944E+01
rms(prec ) = 0.13280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
1.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3022.24472693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24636795
PAW double counting = 3168.51362700 -3106.90906305
entropy T*S EENTRO = 0.02052745
eigenvalues EBANDS = -639.86199795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.32055109 eV
energy without entropy = -92.34107854 energy(sigma->0) = -92.32739357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8848411E+00 (-0.1672389E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0467070 magnetization
Broyden mixing:
rms(total) = 0.48266E+00 rms(broyden)= 0.48259E+00
rms(prec ) = 0.58769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.1095 1.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3049.46480983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43340152
PAW double counting = 4911.40567385 -4849.93467020
entropy T*S EENTRO = 0.01756895
eigenvalues EBANDS = -613.80758877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43571004 eV
energy without entropy = -91.45327898 energy(sigma->0) = -91.44156635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3852328E+00 (-0.5652919E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0659175 magnetization
Broyden mixing:
rms(total) = 0.16279E+00 rms(broyden)= 0.16277E+00
rms(prec ) = 0.22328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1829 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3065.53042295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73394093
PAW double counting = 5691.43753233 -5629.97899171
entropy T*S EENTRO = 0.01537249
eigenvalues EBANDS = -598.64262278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05047725 eV
energy without entropy = -91.06584974 energy(sigma->0) = -91.05560141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8498196E-01 (-0.1327806E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0683343 magnetization
Broyden mixing:
rms(total) = 0.42919E-01 rms(broyden)= 0.42897E-01
rms(prec ) = 0.87547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
2.4541 1.0980 1.0980 1.6948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3081.52768341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72568181
PAW double counting = 5990.84571224 -5929.44192322
entropy T*S EENTRO = 0.01517995
eigenvalues EBANDS = -583.49717710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96549529 eV
energy without entropy = -90.98067524 energy(sigma->0) = -90.97055527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1002628E-01 (-0.4841629E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0575031 magnetization
Broyden mixing:
rms(total) = 0.31285E-01 rms(broyden)= 0.31272E-01
rms(prec ) = 0.54416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
2.4677 2.4677 0.9383 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3091.98838767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13569704
PAW double counting = 6007.81620764 -5946.42827067
entropy T*S EENTRO = 0.01546971
eigenvalues EBANDS = -573.42089950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95546901 eV
energy without entropy = -90.97093872 energy(sigma->0) = -90.96062558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4301636E-02 (-0.1215491E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0642187 magnetization
Broyden mixing:
rms(total) = 0.13746E-01 rms(broyden)= 0.13738E-01
rms(prec ) = 0.30112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
2.7912 2.0804 1.7179 0.9443 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3093.13041683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03799478
PAW double counting = 5922.22651204 -5860.79170372
entropy T*S EENTRO = 0.01535884
eigenvalues EBANDS = -572.23223019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95977065 eV
energy without entropy = -90.97512949 energy(sigma->0) = -90.96489026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3155305E-02 (-0.3577405E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0659808 magnetization
Broyden mixing:
rms(total) = 0.13474E-01 rms(broyden)= 0.13472E-01
rms(prec ) = 0.21827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
3.3231 2.6371 1.8077 1.0149 1.0149 1.1300 1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3096.02086209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12605082
PAW double counting = 5937.01730803 -5875.57629121
entropy T*S EENTRO = 0.01533230
eigenvalues EBANDS = -569.43917824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96292595 eV
energy without entropy = -90.97825825 energy(sigma->0) = -90.96803672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3678243E-02 (-0.1746054E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0630258 magnetization
Broyden mixing:
rms(total) = 0.52911E-02 rms(broyden)= 0.52875E-02
rms(prec ) = 0.10094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
4.1243 2.5017 2.2340 0.9474 1.0876 1.0876 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3097.58200562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14052875
PAW double counting = 5936.88537030 -5875.44615706
entropy T*S EENTRO = 0.01541159
eigenvalues EBANDS = -567.89446659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96660420 eV
energy without entropy = -90.98201579 energy(sigma->0) = -90.97174139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2689063E-02 (-0.6735405E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0618178 magnetization
Broyden mixing:
rms(total) = 0.48846E-02 rms(broyden)= 0.48831E-02
rms(prec ) = 0.74552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
5.4388 2.6679 2.3736 1.5677 0.9186 1.1005 1.1005 1.0478 1.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.48478226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16606422
PAW double counting = 5948.82651755 -5887.38960955
entropy T*S EENTRO = 0.01543053
eigenvalues EBANDS = -567.01762819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96929326 eV
energy without entropy = -90.98472379 energy(sigma->0) = -90.97443677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2788724E-02 (-0.2939939E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0618372 magnetization
Broyden mixing:
rms(total) = 0.35915E-02 rms(broyden)= 0.35911E-02
rms(prec ) = 0.49791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
6.2951 2.8123 2.3982 1.9860 1.1061 1.1061 0.9434 0.9434 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.73355272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16402748
PAW double counting = 5947.34787719 -5885.91272926
entropy T*S EENTRO = 0.01544732
eigenvalues EBANDS = -566.76786644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97208198 eV
energy without entropy = -90.98752930 energy(sigma->0) = -90.97723109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1129631E-02 (-0.3306676E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0633674 magnetization
Broyden mixing:
rms(total) = 0.21699E-02 rms(broyden)= 0.21677E-02
rms(prec ) = 0.30063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0407
6.8745 3.2985 2.5928 2.0181 1.0922 1.0922 1.3155 1.1587 1.1587 0.9230
0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.54072135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14737390
PAW double counting = 5940.20430932 -5878.76596837
entropy T*S EENTRO = 0.01543344
eigenvalues EBANDS = -566.94835299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97321161 eV
energy without entropy = -90.98864505 energy(sigma->0) = -90.97835609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6142967E-03 (-0.8673074E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0631329 magnetization
Broyden mixing:
rms(total) = 0.13534E-02 rms(broyden)= 0.13529E-02
rms(prec ) = 0.16996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.0903 3.6074 2.6150 2.1902 1.7904 1.1041 1.1041 1.1110 1.1110 0.9272
0.9272 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.55989370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14852448
PAW double counting = 5942.00025487 -5880.56256813
entropy T*S EENTRO = 0.01543924
eigenvalues EBANDS = -566.93029710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97382591 eV
energy without entropy = -90.98926515 energy(sigma->0) = -90.97897232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1722626E-03 (-0.3118432E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0628993 magnetization
Broyden mixing:
rms(total) = 0.97215E-03 rms(broyden)= 0.97194E-03
rms(prec ) = 0.12207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0363
7.3340 3.9719 2.5036 2.5036 1.8644 1.0669 1.0669 1.1507 1.1507 1.0348
1.0348 0.9155 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.54492598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14832637
PAW double counting = 5942.56866153 -5881.13108125
entropy T*S EENTRO = 0.01544281
eigenvalues EBANDS = -566.94513609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97399817 eV
energy without entropy = -90.98944098 energy(sigma->0) = -90.97914577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7471595E-04 (-0.1641038E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0627650 magnetization
Broyden mixing:
rms(total) = 0.35825E-03 rms(broyden)= 0.35762E-03
rms(prec ) = 0.49141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
7.4042 4.0634 2.5282 2.5282 1.8258 1.1059 1.1059 1.1542 1.1542 1.0559
1.0559 0.9339 0.7181 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.53483757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14804413
PAW double counting = 5942.87407222 -5881.43669908
entropy T*S EENTRO = 0.01544452
eigenvalues EBANDS = -566.95481156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97407289 eV
energy without entropy = -90.98951741 energy(sigma->0) = -90.97922106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1683728E-04 (-0.7348272E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0628302 magnetization
Broyden mixing:
rms(total) = 0.40251E-03 rms(broyden)= 0.40237E-03
rms(prec ) = 0.52327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
7.6789 4.3787 2.5721 2.5721 1.6116 0.9987 0.9987 1.4807 1.1330 1.1330
1.1260 1.1260 0.9371 0.9371 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.52657698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14745125
PAW double counting = 5942.71362106 -5881.27607208
entropy T*S EENTRO = 0.01544310
eigenvalues EBANDS = -566.96267051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97408973 eV
energy without entropy = -90.98953283 energy(sigma->0) = -90.97923743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2354367E-04 (-0.2994491E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0628457 magnetization
Broyden mixing:
rms(total) = 0.20607E-03 rms(broyden)= 0.20598E-03
rms(prec ) = 0.27271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9873
7.8898 4.6948 2.8160 2.5062 1.9213 1.9213 1.0121 1.0121 1.0919 1.0919
1.1275 1.1275 0.9488 0.9488 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.52758297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14752957
PAW double counting = 5942.92070131 -5881.48319103
entropy T*S EENTRO = 0.01544337
eigenvalues EBANDS = -566.96172796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97411327 eV
energy without entropy = -90.98955664 energy(sigma->0) = -90.97926106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1406007E-04 (-0.2433004E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0628121 magnetization
Broyden mixing:
rms(total) = 0.13150E-03 rms(broyden)= 0.13139E-03
rms(prec ) = 0.16045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.9498 4.9687 2.9487 2.5610 2.1953 1.8892 1.0540 1.0540 1.1571 1.1571
1.1533 1.1533 1.0030 1.0030 0.8971 0.8971 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.53592512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14811394
PAW double counting = 5943.32506149 -5881.88764479
entropy T*S EENTRO = 0.01544302
eigenvalues EBANDS = -566.95389030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97412733 eV
energy without entropy = -90.98957035 energy(sigma->0) = -90.97927500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.3745091E-05 (-0.5976515E-07)
number of electron 50.0000011 magnetization
augmentation part 2.0628121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.27956324
-Hartree energ DENC = -3098.53447470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14804747
PAW double counting = 5943.24850597 -5881.81107165
entropy T*S EENTRO = 0.01544225
eigenvalues EBANDS = -566.95529486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97413107 eV
energy without entropy = -90.98957333 energy(sigma->0) = -90.97927849
--------------------------------------------------------------------------------------------------------
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 -79.6707 2 -79.6537 3 -79.7157 4 -79.7528 5 -93.1472
6 -93.0715 7 -93.1692 8 -93.1390 9 -39.6532 10 -39.6339
11 -39.7064 12 -39.6475 13 -39.7555 14 -39.7612 15 -40.4019
16 -39.6709 17 -39.6615 18 -40.5364
E-fermi : -5.7332 XC(G=0): -2.5707 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3609 2.00000
2 -23.8125 2.00000
3 -23.7967 2.00000
4 -23.2355 2.00000
5 -14.2994 2.00000
6 -13.0578 2.00000
7 -13.0314 2.00000
8 -11.0494 2.00000
9 -10.5274 2.00000
10 -9.9796 2.00000
11 -9.5908 2.00000
12 -9.2783 2.00000
13 -9.1982 2.00000
14 -8.9407 2.00000
15 -8.5525 2.00000
16 -8.4638 2.00000
17 -8.0238 2.00000
18 -7.6375 2.00000
19 -7.5657 2.00000
20 -7.1373 2.00000
21 -6.9421 2.00000
22 -6.7016 2.00000
23 -6.2190 2.00316
24 -6.1642 2.00939
25 -5.8966 1.98841
26 0.1721 0.00000
27 0.3632 0.00000
28 0.4498 0.00000
29 0.6349 0.00000
30 0.8193 0.00000
31 1.3183 0.00000
32 1.4399 0.00000
33 1.5175 0.00000
34 1.5909 0.00000
35 1.7348 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3613 2.00000
2 -23.8129 2.00000
3 -23.7973 2.00000
4 -23.2360 2.00000
5 -14.2996 2.00000
6 -13.0582 2.00000
7 -13.0316 2.00000
8 -11.0500 2.00000
9 -10.5267 2.00000
10 -9.9796 2.00000
11 -9.5919 2.00000
12 -9.2788 2.00000
13 -9.1993 2.00000
14 -8.9408 2.00000
15 -8.5524 2.00000
16 -8.4649 2.00000
17 -8.0242 2.00000
18 -7.6384 2.00000
19 -7.5667 2.00000
20 -7.1385 2.00000
21 -6.9431 2.00000
22 -6.7030 2.00000
23 -6.2154 2.00341
24 -6.1651 2.00923
25 -5.9024 2.00185
26 0.3102 0.00000
27 0.3836 0.00000
28 0.4961 0.00000
29 0.6594 0.00000
30 0.7780 0.00000
31 0.9703 0.00000
32 1.3839 0.00000
33 1.5183 0.00000
34 1.6570 0.00000
35 1.7363 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3612 2.00000
2 -23.8130 2.00000
3 -23.7972 2.00000
4 -23.2359 2.00000
5 -14.2987 2.00000
6 -13.0608 2.00000
7 -13.0317 2.00000
8 -11.0466 2.00000
9 -10.5101 2.00000
10 -9.9963 2.00000
11 -9.6040 2.00000
12 -9.2983 2.00000
13 -9.1970 2.00000
14 -8.9398 2.00000
15 -8.5208 2.00000
16 -8.4495 2.00000
17 -8.0453 2.00000
18 -7.6238 2.00000
19 -7.5660 2.00000
20 -7.1418 2.00000
21 -6.9367 2.00000
22 -6.7185 2.00000
23 -6.2178 2.00324
24 -6.1781 2.00725
25 -5.8903 1.97238
26 0.2466 0.00000
27 0.4265 0.00000
28 0.5305 0.00000
29 0.6385 0.00000
30 0.9192 0.00000
31 1.1823 0.00000
32 1.2691 0.00000
33 1.5225 0.00000
34 1.5461 0.00000
35 1.6984 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3613 2.00000
2 -23.8130 2.00000
3 -23.7973 2.00000
4 -23.2359 2.00000
5 -14.2996 2.00000
6 -13.0580 2.00000
7 -13.0316 2.00000
8 -11.0500 2.00000
9 -10.5275 2.00000
10 -9.9800 2.00000
11 -9.5912 2.00000
12 -9.2788 2.00000
13 -9.1990 2.00000
14 -8.9412 2.00000
15 -8.5529 2.00000
16 -8.4633 2.00000
17 -8.0250 2.00000
18 -7.6381 2.00000
19 -7.5666 2.00000
20 -7.1385 2.00000
21 -6.9410 2.00000
22 -6.7029 2.00000
23 -6.2204 2.00307
24 -6.1655 2.00917
25 -5.8984 1.99290
26 0.2809 0.00000
27 0.4196 0.00000
28 0.5404 0.00000
29 0.5792 0.00000
30 0.7733 0.00000
31 0.9144 0.00000
32 1.3506 0.00000
33 1.6013 0.00000
34 1.6736 0.00000
35 1.7838 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3612 2.00000
2 -23.8128 2.00000
3 -23.7973 2.00000
4 -23.2359 2.00000
5 -14.2986 2.00000
6 -13.0611 2.00000
7 -13.0317 2.00000
8 -11.0465 2.00000
9 -10.5092 2.00000
10 -9.9959 2.00000
11 -9.6047 2.00000
12 -9.2982 2.00000
13 -9.1976 2.00000
14 -8.9396 2.00000
15 -8.5200 2.00000
16 -8.4503 2.00000
17 -8.0452 2.00000
18 -7.6239 2.00000
19 -7.5662 2.00000
20 -7.1421 2.00000
21 -6.9373 2.00000
22 -6.7186 2.00000
23 -6.2134 2.00357
24 -6.1784 2.00721
25 -5.8955 1.98589
26 0.3463 0.00000
27 0.5177 0.00000
28 0.5736 0.00000
29 0.7065 0.00000
30 0.8927 0.00000
31 0.9374 0.00000
32 1.2958 0.00000
33 1.4305 0.00000
34 1.4640 0.00000
35 1.5978 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3611 2.00000
2 -23.8130 2.00000
3 -23.7973 2.00000
4 -23.2359 2.00000
5 -14.2987 2.00000
6 -13.0609 2.00000
7 -13.0316 2.00000
8 -11.0466 2.00000
9 -10.5098 2.00000
10 -9.9964 2.00000
11 -9.6039 2.00000
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13 -9.1975 2.00000
14 -8.9400 2.00000
15 -8.5205 2.00000
16 -8.4487 2.00000
17 -8.0459 2.00000
18 -7.6239 2.00000
19 -7.5660 2.00000
20 -7.1418 2.00000
21 -6.9352 2.00000
22 -6.7184 2.00000
23 -6.2182 2.00321
24 -6.1786 2.00717
25 -5.8913 1.97526
26 0.3492 0.00000
27 0.4256 0.00000
28 0.5601 0.00000
29 0.7026 0.00000
30 0.9329 0.00000
31 0.9922 0.00000
32 1.2350 0.00000
33 1.3883 0.00000
34 1.5694 0.00000
35 1.6754 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3612 2.00000
2 -23.8130 2.00000
3 -23.7972 2.00000
4 -23.2360 2.00000
5 -14.2996 2.00000
6 -13.0581 2.00000
7 -13.0316 2.00000
8 -11.0500 2.00000
9 -10.5265 2.00000
10 -9.9796 2.00000
11 -9.5918 2.00000
12 -9.2788 2.00000
13 -9.1998 2.00000
14 -8.9409 2.00000
15 -8.5524 2.00000
16 -8.4638 2.00000
17 -8.0248 2.00000
18 -7.6382 2.00000
19 -7.5669 2.00000
20 -7.1387 2.00000
21 -6.9416 2.00000
22 -6.7030 2.00000
23 -6.2162 2.00336
24 -6.1652 2.00922
25 -5.9035 2.00408
26 0.2912 0.00000
27 0.4412 0.00000
28 0.5730 0.00000
29 0.6760 0.00000
30 0.8575 0.00000
31 1.0170 0.00000
32 1.2525 0.00000
33 1.3634 0.00000
34 1.5560 0.00000
35 1.6889 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3607 2.00000
2 -23.8126 2.00000
3 -23.7969 2.00000
4 -23.2355 2.00000
5 -14.2985 2.00000
6 -13.0608 2.00000
7 -13.0314 2.00000
8 -11.0461 2.00000
9 -10.5087 2.00000
10 -9.9956 2.00000
11 -9.6042 2.00000
12 -9.2978 2.00000
13 -9.1979 2.00000
14 -8.9394 2.00000
15 -8.5194 2.00000
16 -8.4492 2.00000
17 -8.0452 2.00000
18 -7.6233 2.00000
19 -7.5657 2.00000
20 -7.1416 2.00000
21 -6.9354 2.00000
22 -6.7179 2.00000
23 -6.2135 2.00355
24 -6.1782 2.00723
25 -5.8959 1.98678
26 0.3757 0.00000
27 0.5122 0.00000
28 0.5739 0.00000
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31 1.1640 0.00000
32 1.2143 0.00000
33 1.3121 0.00000
34 1.4849 0.00000
35 1.5729 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
13.675 -16.756 -0.047 -0.023 0.004 0.059 0.029 -0.005
-16.756 20.560 0.060 0.030 -0.005 -0.075 -0.038 0.007
-0.047 0.060 -10.250 0.010 -0.038 12.662 -0.013 0.050
-0.023 0.030 0.010 -10.249 0.060 -0.013 12.660 -0.080
0.004 -0.005 -0.038 0.060 -10.340 0.050 -0.080 12.782
0.059 -0.075 12.662 -0.013 0.050 -15.561 0.017 -0.068
0.029 -0.038 -0.013 12.660 -0.080 0.017 -15.558 0.108
-0.005 0.007 0.050 -0.080 12.782 -0.068 0.108 -15.722
total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.164 0.078 -0.015 0.067 0.032 -0.006
0.568 0.139 0.153 0.076 -0.014 0.031 0.015 -0.003
0.164 0.153 2.272 -0.026 0.075 0.284 -0.015 0.052
0.078 0.076 -0.026 2.285 -0.115 -0.015 0.285 -0.082
-0.015 -0.014 0.075 -0.115 2.445 0.052 -0.082 0.406
0.067 0.031 0.284 -0.015 0.052 0.040 -0.004 0.015
0.032 0.015 -0.015 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.052 -0.082 0.406 0.015 -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 47.14157 1274.18300 -190.04715 -66.86859 -42.93864 -729.11674
Hartree 770.31498 1716.35323 611.86411 -52.73940 -33.60103 -474.50610
E(xc) -204.90521 -204.22389 -205.07227 -0.10208 -0.11476 -0.62980
Local -1397.97956 -3549.77948 -1008.15262 119.60682 73.82597 1179.90046
n-local 14.39308 14.39813 15.95885 0.47933 0.81197 0.09629
augment 7.68815 6.97715 7.75832 -0.04877 -0.05653 0.79030
Kinetic 753.76374 734.91282 757.13033 -1.83458 1.37823 23.67245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0501878 0.3540160 -3.0273755 -1.5072651 -0.6947891 0.2068558
in kB -3.2847644 0.5671965 -4.8503924 -2.4149060 -1.1131753 0.3314197
external PRESSURE = -2.5226535 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.199E+03 0.703E+02 0.381E+02 -.219E+03 -.799E+02 -.167E+01 0.193E+02 0.964E+01 -.683E-04 -.893E-04 0.934E-04
-.113E+03 -.413E+02 0.171E+03 0.113E+03 0.423E+02 -.191E+03 0.345E+00 -.105E+01 0.190E+02 0.967E-04 -.465E-04 -.168E-03
0.649E+02 0.703E+02 -.193E+03 -.585E+02 -.767E+02 0.211E+03 -.642E+01 0.626E+01 -.183E+02 0.275E-04 -.169E-03 0.199E-03
0.929E+02 -.150E+03 0.137E+00 -.104E+03 0.159E+03 -.706E+01 0.114E+02 -.891E+01 0.668E+01 -.972E-04 0.298E-03 0.136E-03
0.120E+03 0.140E+03 -.111E+02 -.123E+03 -.142E+03 0.111E+02 0.259E+01 0.212E+01 0.543E-01 0.638E-04 -.115E-04 0.571E-04
-.174E+03 0.766E+02 0.388E+02 0.177E+03 -.765E+02 -.388E+02 -.317E+01 -.258E+00 0.135E-02 -.901E-04 0.161E-04 -.366E-04
0.111E+03 -.831E+02 -.143E+03 -.112E+03 0.844E+02 0.145E+03 0.165E+01 -.138E+01 -.215E+01 0.358E-04 -.375E-04 0.428E-04
-.791E+02 -.157E+03 0.558E+02 0.825E+02 0.159E+03 -.573E+02 -.331E+01 -.206E+01 0.159E+01 -.174E-04 -.476E-04 -.278E-04
0.117E+02 0.420E+02 -.283E+02 -.118E+02 -.446E+02 0.300E+02 0.107E+00 0.260E+01 -.185E+01 -.636E-05 -.218E-04 0.270E-05
0.462E+02 0.139E+02 0.273E+02 -.486E+02 -.138E+02 -.291E+02 0.242E+01 -.172E+00 0.195E+01 0.359E-05 -.127E-04 0.139E-04
-.325E+02 0.232E+02 0.395E+02 0.339E+02 -.246E+02 -.422E+02 -.138E+01 0.127E+01 0.265E+01 0.523E-05 -.202E-04 -.293E-04
-.462E+02 0.582E+01 -.297E+02 0.483E+02 -.565E+01 0.322E+02 -.198E+01 -.334E+00 -.243E+01 0.127E-04 0.194E-05 0.195E-04
0.518E+02 -.139E+02 -.116E+02 -.550E+02 0.144E+02 0.114E+02 0.317E+01 -.471E+00 0.154E+00 -.287E-04 -.143E-05 0.330E-04
-.585E+01 -.228E+02 -.494E+02 0.713E+01 0.240E+02 0.522E+02 -.122E+01 -.120E+01 -.273E+01 0.101E-04 0.194E-04 0.423E-04
0.500E+01 -.308E+02 0.284E+02 -.332E+01 0.340E+02 -.328E+02 -.176E+01 -.267E+01 0.410E+01 0.989E-05 0.153E-04 0.381E-04
-.274E+01 -.316E+02 0.447E+02 0.220E+01 0.332E+02 -.474E+02 0.341E+00 -.160E+01 0.282E+01 0.156E-04 0.338E-04 -.349E-04
-.401E+02 -.329E+02 -.195E+02 0.423E+02 0.344E+02 0.213E+02 -.213E+01 -.149E+01 -.179E+01 -.294E-05 0.244E-04 0.902E-05
0.250E+02 -.211E+02 -.585E+01 -.273E+02 0.186E+02 0.102E+02 0.192E+01 0.268E+01 -.410E+01 0.182E-04 0.283E-04 0.222E-04
-----------------------------------------------------------------------------------------------
-.929E+00 -.126E+02 -.154E+02 0.355E-13 0.249E-13 -.728E-13 0.928E+00 0.126E+02 0.153E+02 -.121E-04 -.205E-04 0.412E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70594 2.18843 4.84005 0.002050 0.052913 0.096666
5.50107 4.63636 4.03278 0.163592 -0.066574 -0.115558
3.31664 3.55369 6.74520 -0.020232 -0.151223 0.071596
3.67780 5.87966 5.50589 0.068478 0.087216 -0.242864
3.32417 2.24982 5.73595 -0.073215 -0.084644 0.005602
5.99202 3.13166 4.43103 0.006054 -0.115067 0.050639
2.98222 5.16120 6.80132 0.049319 -0.125748 -0.067636
5.01120 6.10297 4.55682 0.131610 -0.076223 0.061105
3.27172 1.03606 6.59385 -0.003583 0.014622 -0.058069
2.15855 2.33721 4.80002 0.098370 -0.019232 0.078600
6.62548 2.54262 3.23063 0.053563 -0.111920 -0.006804
6.92424 3.27497 5.58174 0.066479 -0.163064 0.062986
1.51727 5.38044 6.72672 -0.073746 0.022671 -0.040512
3.54540 5.71281 8.05656 0.058864 -0.007804 0.071190
3.48100 8.13930 4.19815 -0.086163 0.527532 -0.226870
4.82350 6.84326 3.29035 -0.199499 -0.002663 0.038842
6.02153 6.79536 5.40285 0.094323 -0.056591 0.017838
3.22110 7.75934 4.78068 -0.336264 0.275799 0.203248
-----------------------------------------------------------------------------------
total drift: -0.001051 0.012224 -0.017157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9741310746 eV
energy without entropy= -90.9895733289 energy(sigma->0) = -90.97927849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.211
2 1.237 2.984 0.005 4.226
3 1.237 2.971 0.005 4.213
4 1.234 2.982 0.005 4.221
5 0.672 0.952 0.301 1.924
6 0.674 0.965 0.311 1.949
7 0.674 0.963 0.310 1.947
8 0.674 0.958 0.308 1.940
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.161 0.001 0.000 0.163
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.002 0.000 0.160
--------------------------------------------------
tot 9.18 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.583
User time (sec): 160.743
System time (sec): 0.840
Elapsed time (sec): 161.731
Maximum memory used (kb): 892512.
Average memory used (kb): N/A
Minor page faults: 171178
Major page faults: 0
Voluntary context switches: 4085