./iterations/neb0_image09_iter25_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:37:45
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 0.472 0.215 0.495- 6 1.64 5 1.64
2 0.559 0.451 0.401- 6 1.64 8 1.64
3 0.328 0.356 0.674- 5 1.64 7 1.64
4 0.369 0.587 0.537- 8 1.63 7 1.68
5 0.336 0.218 0.588- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.603 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.295 0.517 0.670- 14 1.48 13 1.48 3 1.64 4 1.68
8 0.507 0.599 0.450- 17 1.48 16 1.49 4 1.63 2 1.64
9 0.342 0.105 0.684- 5 1.49
10 0.218 0.207 0.497- 5 1.49
11 0.659 0.228 0.326- 6 1.49
12 0.703 0.307 0.555- 6 1.49
13 0.148 0.534 0.662- 7 1.48
14 0.346 0.573 0.797- 7 1.48
15 0.322 0.881 0.415- 18 0.71
16 0.488 0.675 0.323- 8 1.49
17 0.609 0.665 0.534- 8 1.48
18 0.307 0.856 0.479- 15 0.71
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)
0.471675570 0.214900120 0.494929820
0.558838530 0.451019520 0.400795370
0.328206640 0.356198700 0.674407380
0.368840040 0.586608980 0.536528310
0.336164720 0.217661090 0.587567140
0.603157020 0.298954860 0.444418620
0.294684710 0.516946690 0.670345240
0.506685640 0.599099100 0.449834540
0.342412040 0.104710980 0.684400390
0.217881870 0.207475100 0.496909610
0.658554870 0.228028100 0.326111520
0.703005700 0.307089420 0.554800830
0.148062140 0.533719810 0.661913230
0.345951630 0.572663950 0.797250640
0.322203150 0.881274720 0.414517590
0.487873840 0.674606860 0.322616730
0.609101030 0.665366860 0.534317780
0.306787020 0.856193110 0.479393270
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)
0.47167557 0.21490012 0.49492982
0.55883853 0.45101952 0.40079537
0.32820664 0.35619870 0.67440738
0.36884004 0.58660898 0.53652831
0.33616472 0.21766109 0.58756714
0.60315702 0.29895486 0.44441862
0.29468471 0.51694669 0.67034524
0.50668564 0.59909910 0.44983454
0.34241204 0.10471098 0.68440039
0.21788187 0.20747510 0.49690961
0.65855487 0.22802810 0.32611152
0.70300570 0.30708942 0.55480083
0.14806214 0.53371981 0.66191323
0.34595163 0.57266395 0.79725064
0.32220315 0.88127472 0.41451759
0.48787384 0.67460686 0.32261673
0.60910103 0.66536686 0.53431778
0.30678702 0.85619311 0.47939327
position of ions in cartesian coordinates (Angst):
4.71675570 2.14900120 4.94929820
5.58838530 4.51019520 4.00795370
3.28206640 3.56198700 6.74407380
3.68840040 5.86608980 5.36528310
3.36164720 2.17661090 5.87567140
6.03157020 2.98954860 4.44418620
2.94684710 5.16946690 6.70345240
5.06685640 5.99099100 4.49834540
3.42412040 1.04710980 6.84400390
2.17881870 2.07475100 4.96909610
6.58554870 2.28028100 3.26111520
7.03005700 3.07089420 5.54800830
1.48062140 5.33719810 6.61913230
3.45951630 5.72663950 7.97250640
3.22203150 8.81274720 4.14517590
4.87873840 6.74606860 3.22616730
6.09101030 6.65366860 5.34317780
3.06787020 8.56193110 4.79393270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 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) : 0.3744703E+03 (-0.1428590E+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 = 1076.39440332
-Hartree energ DENC = -2867.30062522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08066616
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711311
eigenvalues EBANDS = -267.44608880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.47028657 eV
energy without entropy = 374.45317345 energy(sigma->0) = 374.46458220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3724963E+03 (-0.3599492E+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 = 1076.39440332
-Hartree energ DENC = -2867.30062522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08066616
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00390128
eigenvalues EBANDS = -639.92914900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.97401453 eV
energy without entropy = 1.97011325 energy(sigma->0) = 1.97271410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9888111E+02 (-0.9855785E+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 = 1076.39440332
-Hartree energ DENC = -2867.30062522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08066616
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01439941
eigenvalues EBANDS = -738.82075487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.90709320 eV
energy without entropy = -96.92149262 energy(sigma->0) = -96.91189301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4357455E+01 (-0.4347808E+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 = 1076.39440332
-Hartree energ DENC = -2867.30062522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08066616
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818848
eigenvalues EBANDS = -743.18199906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26454832 eV
energy without entropy = -101.28273680 energy(sigma->0) = -101.27061115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8459334E-01 (-0.8455010E-01)
number of electron 49.9999960 magnetization
augmentation part 2.7029702 magnetization
Broyden mixing:
rms(total) = 0.22758E+01 rms(broyden)= 0.22749E+01
rms(prec ) = 0.27815E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -2867.30062522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08066616
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01786922
eigenvalues EBANDS = -743.26627314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34914166 eV
energy without entropy = -101.36701089 energy(sigma->0) = -101.35509807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8725369E+01 (-0.3093182E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1331732 magnetization
Broyden mixing:
rms(total) = 0.11965E+01 rms(broyden)= 0.11962E+01
rms(prec ) = 0.13307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -2969.46547032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94174978
PAW double counting = 3154.08236375 -3092.47466013
entropy T*S EENTRO = 0.01611400
eigenvalues EBANDS = -637.75342424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62377266 eV
energy without entropy = -92.63988666 energy(sigma->0) = -92.62914399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9020508E+00 (-0.1688720E+00)
number of electron 49.9999963 magnetization
augmentation part 2.0485110 magnetization
Broyden mixing:
rms(total) = 0.47872E+00 rms(broyden)= 0.47865E+00
rms(prec ) = 0.58355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
1.1020 1.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -2995.86363750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13732608
PAW double counting = 4871.37922997 -4809.89507991
entropy T*S EENTRO = 0.01433511
eigenvalues EBANDS = -612.52345015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72172189 eV
energy without entropy = -91.73605699 energy(sigma->0) = -91.72650026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3814323E+00 (-0.5338232E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0657422 magnetization
Broyden mixing:
rms(total) = 0.16507E+00 rms(broyden)= 0.16505E+00
rms(prec ) = 0.22444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.2001 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3011.82247699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46226816
PAW double counting = 5633.46866281 -5572.00204906
entropy T*S EENTRO = 0.01342622
eigenvalues EBANDS = -597.48967529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34028963 eV
energy without entropy = -91.35371586 energy(sigma->0) = -91.34476504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8342369E-01 (-0.1372985E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0685500 magnetization
Broyden mixing:
rms(total) = 0.43166E-01 rms(broyden)= 0.43142E-01
rms(prec ) = 0.86519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
2.4043 1.0945 1.0945 1.7116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3027.67717588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47043159
PAW double counting = 5934.45714797 -5873.04255850
entropy T*S EENTRO = 0.01338825
eigenvalues EBANDS = -582.50765389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25686594 eV
energy without entropy = -91.27025419 energy(sigma->0) = -91.26132869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8669270E-02 (-0.4262320E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0583043 magnetization
Broyden mixing:
rms(total) = 0.29388E-01 rms(broyden)= 0.29376E-01
rms(prec ) = 0.53183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6386
2.4630 2.4630 0.9464 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3037.37811026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84270930
PAW double counting = 5939.93339885 -5878.53324093
entropy T*S EENTRO = 0.01362952
eigenvalues EBANDS = -573.15613767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24819667 eV
energy without entropy = -91.26182620 energy(sigma->0) = -91.25273985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4020088E-02 (-0.1155994E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0647411 magnetization
Broyden mixing:
rms(total) = 0.13208E-01 rms(broyden)= 0.13201E-01
rms(prec ) = 0.29507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
2.7233 2.2698 1.5353 0.9414 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3038.94065897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77114722
PAW double counting = 5866.89996700 -5805.45490796
entropy T*S EENTRO = 0.01360761
eigenvalues EBANDS = -571.57092617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25221676 eV
energy without entropy = -91.26582437 energy(sigma->0) = -91.25675263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3106220E-02 (-0.2468170E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0656331 magnetization
Broyden mixing:
rms(total) = 0.11417E-01 rms(broyden)= 0.11417E-01
rms(prec ) = 0.20100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
3.5772 2.4888 2.1041 1.1646 1.1646 0.9530 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3041.70046648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85524296
PAW double counting = 5877.99664221 -5816.54714825
entropy T*S EENTRO = 0.01359638
eigenvalues EBANDS = -568.90274432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25532298 eV
energy without entropy = -91.26891936 energy(sigma->0) = -91.25985511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4058638E-02 (-0.2144646E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0624846 magnetization
Broyden mixing:
rms(total) = 0.46082E-02 rms(broyden)= 0.46029E-02
rms(prec ) = 0.90860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7893
4.1280 2.5238 2.1352 0.9532 1.1385 1.1385 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3043.72193321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88988745
PAW double counting = 5884.76742329 -5823.32078787
entropy T*S EENTRO = 0.01364926
eigenvalues EBANDS = -566.91717506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25938162 eV
energy without entropy = -91.27303088 energy(sigma->0) = -91.26393137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2895958E-02 (-0.5405226E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0633817 magnetization
Broyden mixing:
rms(total) = 0.26610E-02 rms(broyden)= 0.26595E-02
rms(prec ) = 0.53407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9472
5.5708 2.6800 2.4074 1.5433 0.9257 1.0976 1.0976 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3043.99414220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87933671
PAW double counting = 5883.11207604 -5821.66326355
entropy T*S EENTRO = 0.01367998
eigenvalues EBANDS = -566.63951907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26227758 eV
energy without entropy = -91.27595755 energy(sigma->0) = -91.26683757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2014736E-02 (-0.2349212E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0626785 magnetization
Broyden mixing:
rms(total) = 0.27655E-02 rms(broyden)= 0.27648E-02
rms(prec ) = 0.40953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
5.9086 2.6904 2.2375 1.8481 0.9504 0.9504 1.1242 1.1242 1.1310 1.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.30843730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88563592
PAW double counting = 5887.33664683 -5825.89102184
entropy T*S EENTRO = 0.01368518
eigenvalues EBANDS = -566.33035562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26429231 eV
energy without entropy = -91.27797750 energy(sigma->0) = -91.26885404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1007221E-02 (-0.1551196E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0633296 magnetization
Broyden mixing:
rms(total) = 0.10510E-02 rms(broyden)= 0.10494E-02
rms(prec ) = 0.20263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0349
6.9452 3.2378 2.5052 2.0960 1.3244 1.1484 1.1484 0.9345 0.9345 1.0547
1.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.18347160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87432176
PAW double counting = 5881.84200770 -5820.39392992
entropy T*S EENTRO = 0.01367414
eigenvalues EBANDS = -566.44745614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26529953 eV
energy without entropy = -91.27897368 energy(sigma->0) = -91.26985758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.6590673E-03 (-0.6224997E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0634063 magnetization
Broyden mixing:
rms(total) = 0.13421E-02 rms(broyden)= 0.13419E-02
rms(prec ) = 0.17603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0092
7.1133 3.4449 2.5063 2.1532 1.6661 1.0829 1.0829 1.1413 1.1413 0.9500
0.9500 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.16549964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87266189
PAW double counting = 5882.06939759 -5820.62130110
entropy T*S EENTRO = 0.01367421
eigenvalues EBANDS = -566.46444607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26595860 eV
energy without entropy = -91.27963281 energy(sigma->0) = -91.27051667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1695375E-03 (-0.2860741E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0633154 magnetization
Broyden mixing:
rms(total) = 0.72513E-03 rms(broyden)= 0.72460E-03
rms(prec ) = 0.96046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
7.3128 3.7758 2.4684 2.4684 1.7324 1.0922 1.0922 1.1601 1.1601 1.0779
1.0779 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.16500527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87319496
PAW double counting = 5882.37655555 -5820.92857235
entropy T*S EENTRO = 0.01368137
eigenvalues EBANDS = -566.46553691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26612814 eV
energy without entropy = -91.27980951 energy(sigma->0) = -91.27068860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1102244E-03 (-0.1605345E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0631602 magnetization
Broyden mixing:
rms(total) = 0.37169E-03 rms(broyden)= 0.37141E-03
rms(prec ) = 0.48008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
7.6173 4.4092 2.6849 2.3672 1.8803 1.0689 1.0689 1.1708 1.1708 1.1404
1.1404 0.9824 0.9061 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.17181117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87395532
PAW double counting = 5882.69102111 -5821.24323900
entropy T*S EENTRO = 0.01368485
eigenvalues EBANDS = -566.45940400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26623836 eV
energy without entropy = -91.27992321 energy(sigma->0) = -91.27079998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1939995E-04 (-0.4432810E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0630812 magnetization
Broyden mixing:
rms(total) = 0.32717E-03 rms(broyden)= 0.32706E-03
rms(prec ) = 0.42420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
7.6332 4.5330 2.6713 2.5070 1.8986 1.1553 1.1553 1.1758 0.9484 0.9817
0.9817 1.0617 1.0617 0.8596 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.17996091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87450952
PAW double counting = 5882.93241300 -5821.48470767
entropy T*S EENTRO = 0.01368394
eigenvalues EBANDS = -566.45175016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26625776 eV
energy without entropy = -91.27994170 energy(sigma->0) = -91.27081908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1428261E-04 (-0.1895279E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0630855 magnetization
Broyden mixing:
rms(total) = 0.16145E-03 rms(broyden)= 0.16139E-03
rms(prec ) = 0.21686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
7.8890 4.9245 2.8073 2.8073 1.9916 1.8440 1.1291 1.1291 1.1725 1.1725
1.1149 1.1149 0.9226 0.9226 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.16978716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87398867
PAW double counting = 5882.56397610 -5821.11615001
entropy T*S EENTRO = 0.01368084
eigenvalues EBANDS = -566.46153501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26627205 eV
energy without entropy = -91.27995288 energy(sigma->0) = -91.27083233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1319568E-04 (-0.3151492E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0631503 magnetization
Broyden mixing:
rms(total) = 0.16830E-03 rms(broyden)= 0.16820E-03
rms(prec ) = 0.21382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
7.9590 4.9934 3.0545 2.6680 2.1504 1.8289 1.1115 1.1115 1.1018 1.1018
1.0792 1.0792 0.9236 0.9236 0.9130 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.16287252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87361208
PAW double counting = 5882.31643565 -5820.86852542
entropy T*S EENTRO = 0.01367887
eigenvalues EBANDS = -566.46816841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26628524 eV
energy without entropy = -91.27996411 energy(sigma->0) = -91.27084486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5951947E-06 (-0.4523123E-07)
number of electron 49.9999964 magnetization
augmentation part 2.0631503 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.39440332
-Hartree energ DENC = -3044.16937000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87398743
PAW double counting = 5882.51546552 -5821.06764360
entropy T*S EENTRO = 0.01368041
eigenvalues EBANDS = -566.46196012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26628584 eV
energy without entropy = -91.27996625 energy(sigma->0) = -91.27084597
--------------------------------------------------------------------------------------------------------
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 -79.6467 2 -79.6374 3 -79.7767 4 -79.7540 5 -93.1197
6 -93.0921 7 -93.3053 8 -93.0844 9 -39.6361 10 -39.6227
11 -39.6647 12 -39.6176 13 -39.8749 14 -39.8514 15 -40.6655
16 -39.5784 17 -39.6117 18 -40.6752
E-fermi : -5.7053 XC(G=0): -2.5972 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3143 2.00000
2 -23.7964 2.00000
3 -23.7557 2.00000
4 -23.2134 2.00000
5 -14.2778 2.00000
6 -13.0648 2.00000
7 -13.0055 2.00000
8 -11.0254 2.00000
9 -10.3219 2.00000
10 -9.6757 2.00000
11 -9.4430 2.00000
12 -9.2555 2.00000
13 -9.2185 2.00000
14 -9.0160 2.00000
15 -8.7913 2.00000
16 -8.4763 2.00000
17 -8.1302 2.00000
18 -7.6919 2.00000
19 -7.5684 2.00000
20 -7.1533 2.00000
21 -6.9196 2.00000
22 -6.8126 2.00000
23 -6.2556 2.00070
24 -6.1649 2.00544
25 -5.8690 1.98922
26 0.1855 0.00000
27 0.3686 0.00000
28 0.4711 0.00000
29 0.6279 0.00000
30 0.7079 0.00000
31 1.2950 0.00000
32 1.4239 0.00000
33 1.5141 0.00000
34 1.5742 0.00000
35 1.7890 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3147 2.00000
2 -23.7970 2.00000
3 -23.7561 2.00000
4 -23.2139 2.00000
5 -14.2780 2.00000
6 -13.0652 2.00000
7 -13.0059 2.00000
8 -11.0259 2.00000
9 -10.3202 2.00000
10 -9.6780 2.00000
11 -9.4429 2.00000
12 -9.2559 2.00000
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14 -9.0163 2.00000
15 -8.7912 2.00000
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18 -7.6926 2.00000
19 -7.5693 2.00000
20 -7.1547 2.00000
21 -6.9209 2.00000
22 -6.8137 2.00000
23 -6.2514 2.00078
24 -6.1662 2.00531
25 -5.8759 2.00466
26 0.3110 0.00000
27 0.3250 0.00000
28 0.5981 0.00000
29 0.6429 0.00000
30 0.6854 0.00000
31 0.9270 0.00000
32 1.4589 0.00000
33 1.5588 0.00000
34 1.6729 0.00000
35 1.7336 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3147 2.00000
2 -23.7968 2.00000
3 -23.7563 2.00000
4 -23.2139 2.00000
5 -14.2775 2.00000
6 -13.0652 2.00000
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8 -11.0243 2.00000
9 -10.2986 2.00000
10 -9.6491 2.00000
11 -9.5520 2.00000
12 -9.2885 2.00000
13 -9.2105 2.00000
14 -8.9563 2.00000
15 -8.7429 2.00000
16 -8.4767 2.00000
17 -8.1539 2.00000
18 -7.6903 2.00000
19 -7.5684 2.00000
20 -7.1558 2.00000
21 -6.9182 2.00000
22 -6.8262 2.00000
23 -6.2544 2.00072
24 -6.1686 2.00505
25 -5.8657 1.98111
26 0.2662 0.00000
27 0.4483 0.00000
28 0.5362 0.00000
29 0.5683 0.00000
30 0.9279 0.00000
31 1.1156 0.00000
32 1.2923 0.00000
33 1.4188 0.00000
34 1.5678 0.00000
35 1.7100 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3147 2.00000
2 -23.7969 2.00000
3 -23.7561 2.00000
4 -23.2139 2.00000
5 -14.2780 2.00000
6 -13.0651 2.00000
7 -13.0058 2.00000
8 -11.0259 2.00000
9 -10.3220 2.00000
10 -9.6761 2.00000
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13 -9.2192 2.00000
14 -9.0169 2.00000
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20 -7.1547 2.00000
21 -6.9187 2.00000
22 -6.8136 2.00000
23 -6.2568 2.00068
24 -6.1662 2.00530
25 -5.8708 1.99358
26 0.3072 0.00000
27 0.3956 0.00000
28 0.5044 0.00000
29 0.6201 0.00000
30 0.7393 0.00000
31 0.8400 0.00000
32 1.3257 0.00000
33 1.6555 0.00000
34 1.7056 0.00000
35 1.7955 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3146 2.00000
2 -23.7969 2.00000
3 -23.7562 2.00000
4 -23.2139 2.00000
5 -14.2774 2.00000
6 -13.0652 2.00000
7 -13.0076 2.00000
8 -11.0243 2.00000
9 -10.2967 2.00000
10 -9.6511 2.00000
11 -9.5515 2.00000
12 -9.2883 2.00000
13 -9.2110 2.00000
14 -8.9563 2.00000
15 -8.7425 2.00000
16 -8.4767 2.00000
17 -8.1540 2.00000
18 -7.6904 2.00000
19 -7.5683 2.00000
20 -7.1558 2.00000
21 -6.9187 2.00000
22 -6.8263 2.00000
23 -6.2495 2.00082
24 -6.1693 2.00499
25 -5.8720 1.99618
26 0.3468 0.00000
27 0.4793 0.00000
28 0.5648 0.00000
29 0.6481 0.00000
30 0.9174 0.00000
31 1.0373 0.00000
32 1.2325 0.00000
33 1.4298 0.00000
34 1.4947 0.00000
35 1.5183 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3147 2.00000
2 -23.7969 2.00000
3 -23.7561 2.00000
4 -23.2139 2.00000
5 -14.2774 2.00000
6 -13.0651 2.00000
7 -13.0075 2.00000
8 -11.0243 2.00000
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13 -9.2111 2.00000
14 -8.9565 2.00000
15 -8.7428 2.00000
16 -8.4756 2.00000
17 -8.1544 2.00000
18 -7.6905 2.00000
19 -7.5684 2.00000
20 -7.1559 2.00000
21 -6.9165 2.00000
22 -6.8262 2.00000
23 -6.2546 2.00072
24 -6.1693 2.00498
25 -5.8668 1.98371
26 0.3625 0.00000
27 0.3953 0.00000
28 0.5879 0.00000
29 0.6753 0.00000
30 0.8854 0.00000
31 1.0210 0.00000
32 1.2292 0.00000
33 1.3608 0.00000
34 1.5235 0.00000
35 1.6782 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3147 2.00000
2 -23.7969 2.00000
3 -23.7560 2.00000
4 -23.2140 2.00000
5 -14.2780 2.00000
6 -13.0651 2.00000
7 -13.0060 2.00000
8 -11.0259 2.00000
9 -10.3200 2.00000
10 -9.6778 2.00000
11 -9.4429 2.00000
12 -9.2561 2.00000
13 -9.2199 2.00000
14 -9.0168 2.00000
15 -8.7913 2.00000
16 -8.4758 2.00000
17 -8.1313 2.00000
18 -7.6926 2.00000
19 -7.5693 2.00000
20 -7.1550 2.00000
21 -6.9195 2.00000
22 -6.8135 2.00000
23 -6.2519 2.00077
24 -6.1664 2.00528
25 -5.8771 2.00715
26 0.2906 0.00000
27 0.3722 0.00000
28 0.5809 0.00000
29 0.6599 0.00000
30 0.8432 0.00000
31 1.0261 0.00000
32 1.2016 0.00000
33 1.4604 0.00000
34 1.5937 0.00000
35 1.8088 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3142 2.00000
2 -23.7965 2.00000
3 -23.7558 2.00000
4 -23.2136 2.00000
5 -14.2773 2.00000
6 -13.0650 2.00000
7 -13.0074 2.00000
8 -11.0238 2.00000
9 -10.2962 2.00000
10 -9.6508 2.00000
11 -9.5510 2.00000
12 -9.2879 2.00000
13 -9.2113 2.00000
14 -8.9560 2.00000
15 -8.7422 2.00000
16 -8.4754 2.00000
17 -8.1542 2.00000
18 -7.6898 2.00000
19 -7.5679 2.00000
20 -7.1556 2.00000
21 -6.9169 2.00000
22 -6.8254 2.00000
23 -6.2494 2.00082
24 -6.1692 2.00499
25 -5.8724 1.99703
26 0.3512 0.00000
27 0.4712 0.00000
28 0.5681 0.00000
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30 1.0103 0.00000
31 1.1686 0.00000
32 1.2095 0.00000
33 1.3570 0.00000
34 1.5315 0.00000
35 1.6192 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
13.673 -16.753 -0.041 -0.021 0.002 0.052 0.026 -0.002
-16.753 20.556 0.052 0.026 -0.002 -0.066 -0.033 0.003
-0.041 0.052 -10.238 0.013 -0.036 12.644 -0.017 0.049
-0.021 0.026 0.013 -10.247 0.066 -0.017 12.657 -0.088
0.002 -0.002 -0.036 0.066 -10.334 0.049 -0.088 12.773
0.052 -0.066 12.644 -0.017 0.049 -15.536 0.023 -0.065
0.026 -0.033 -0.017 12.657 -0.088 0.023 -15.552 0.119
-0.002 0.003 0.049 -0.088 12.773 -0.065 0.119 -15.708
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.145 0.070 -0.006 0.059 0.028 -0.003
0.577 0.141 0.133 0.067 -0.005 0.027 0.013 -0.001
0.145 0.133 2.267 -0.029 0.072 0.278 -0.018 0.050
0.070 0.067 -0.029 2.304 -0.129 -0.018 0.295 -0.090
-0.006 -0.005 0.072 -0.129 2.460 0.050 -0.090 0.410
0.059 0.027 0.278 -0.018 0.050 0.038 -0.005 0.014
0.028 0.013 -0.018 0.295 -0.090 -0.005 0.044 -0.025
-0.003 -0.001 0.050 -0.090 0.410 0.014 -0.025 0.076
------------------------ 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 79.45810 1248.35997 -251.42579 -82.59676 -57.84733 -734.18722
Hartree 786.52597 1699.71441 557.93326 -59.08224 -41.76567 -474.64486
E(xc) -204.71093 -204.10589 -204.76062 -0.05713 -0.12603 -0.63798
Local -1446.38118 -3508.44202 -891.07529 140.23279 96.02151 1184.21651
n-local 15.10238 13.78610 14.49054 0.12492 0.97989 0.34599
augment 7.63395 7.05267 7.88429 0.05122 0.00856 0.81100
Kinetic 752.29371 734.03621 755.97954 0.96205 3.14160 24.70058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5449398 -2.0654977 -3.4410107 -0.3651570 0.4125298 0.6040245
in kB -4.0774449 -3.3092935 -5.5131093 -0.5850463 0.6609459 0.9677544
external PRESSURE = -4.2999493 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.189E+03 0.575E+02 0.350E+02 -.206E+03 -.660E+02 -.666E+00 0.168E+02 0.848E+01 0.844E-04 0.815E-04 0.932E-04
-.117E+03 -.395E+02 0.167E+03 0.118E+03 0.406E+02 -.186E+03 -.109E+01 -.118E+01 0.187E+02 0.210E-03 0.126E-03 -.373E-03
0.713E+02 0.511E+02 -.188E+03 -.663E+02 -.553E+02 0.206E+03 -.501E+01 0.436E+01 -.182E+02 -.252E-03 0.103E-03 0.178E-04
0.994E+02 -.157E+03 0.177E+02 -.114E+03 0.167E+03 -.246E+02 0.133E+02 -.101E+02 0.784E+01 0.105E-04 0.159E-03 0.188E-03
0.113E+03 0.143E+03 -.270E+02 -.115E+03 -.145E+03 0.271E+02 0.232E+01 0.185E+01 -.249E+00 -.281E-03 -.920E-04 0.166E-03
-.170E+03 0.775E+02 0.418E+02 0.173E+03 -.785E+02 -.414E+02 -.307E+01 0.103E+01 -.354E+00 0.190E-03 0.498E-03 -.257E-03
0.109E+03 -.948E+02 -.123E+03 -.111E+03 0.951E+02 0.127E+03 0.289E+01 -.294E+00 -.435E+01 -.144E-03 0.403E-06 0.312E-03
-.805E+02 -.152E+03 0.591E+02 0.830E+02 0.155E+03 -.597E+02 -.215E+01 -.280E+01 0.161E+00 0.416E-03 -.228E-03 -.328E-03
0.748E+01 0.400E+02 -.333E+02 -.735E+01 -.424E+02 0.353E+02 -.141E+00 0.241E+01 -.207E+01 -.264E-04 -.251E-04 0.736E-05
0.458E+02 0.174E+02 0.245E+02 -.482E+02 -.176E+02 -.263E+02 0.248E+01 0.228E+00 0.191E+01 -.169E-04 -.486E-05 0.174E-04
-.298E+02 0.260E+02 0.389E+02 0.310E+02 -.275E+02 -.414E+02 -.119E+01 0.154E+01 0.255E+01 0.171E-04 0.107E-04 -.311E-04
-.460E+02 0.697E+01 -.279E+02 0.481E+02 -.681E+01 0.302E+02 -.211E+01 -.166E+00 -.232E+01 0.231E-04 0.229E-04 -.120E-05
0.513E+02 -.136E+02 -.970E+01 -.546E+02 0.141E+02 0.936E+01 0.323E+01 -.336E+00 0.144E+00 0.612E-05 -.664E-05 0.413E-04
-.420E+01 -.241E+02 -.486E+02 0.546E+01 0.255E+02 0.515E+02 -.111E+01 -.119E+01 -.282E+01 -.858E-05 0.130E-04 0.168E-04
0.511E+01 -.125E+02 0.293E+02 -.359E+01 0.150E+02 -.358E+02 -.121E+01 -.197E+01 0.513E+01 0.222E-04 -.604E-05 0.414E-04
-.186E+01 -.316E+02 0.434E+02 0.130E+01 0.332E+02 -.459E+02 0.343E+00 -.158E+01 0.273E+01 0.427E-04 0.311E-07 -.181E-04
-.398E+02 -.323E+02 -.193E+02 0.421E+02 0.337E+02 0.212E+02 -.219E+01 -.144E+01 -.180E+01 -.126E-04 -.561E-05 -.275E-04
0.160E+02 -.289E+01 -.134E+02 -.176E+02 0.385E+00 0.199E+02 0.123E+01 0.200E+01 -.511E+01 0.379E-04 0.289E-04 -.282E-04
-----------------------------------------------------------------------------------------------
-.583E+01 -.919E+01 -.104E+02 -.711E-14 -.138E-12 -.117E-12 0.582E+01 0.917E+01 0.104E+02 0.318E-03 0.676E-03 -.164E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71676 2.14900 4.94930 -0.028748 -0.104611 0.045552
5.58839 4.51020 4.00795 0.123603 -0.079570 0.040754
3.28207 3.56199 6.74407 0.000335 0.164659 0.114523
3.68840 5.86609 5.36528 -0.814006 -0.291869 0.883306
3.36165 2.17661 5.87567 -0.011675 -0.304828 -0.129564
6.03157 2.98955 4.44419 -0.015862 0.014753 -0.020651
2.94685 5.16947 6.70345 0.461777 0.054293 -0.679287
5.06686 5.99099 4.49835 0.350099 0.003036 -0.408783
3.42412 1.04711 6.84400 -0.011158 0.043275 -0.049498
2.17882 2.07475 4.96910 0.044692 0.002986 0.056179
6.58555 2.28028 3.26112 -0.025721 0.072849 0.002083
7.03006 3.07089 5.54801 0.008169 -0.004154 0.019985
1.48062 5.33720 6.61913 -0.112890 0.154388 -0.196147
3.45952 5.72664 7.97251 0.154985 0.188160 0.029570
3.22203 8.81275 4.14518 0.314756 0.571960 -1.358145
4.87874 6.74607 3.22617 -0.222580 0.017438 0.194508
6.09101 6.65367 5.34318 0.121699 -0.003175 0.102746
3.06787 8.56193 4.79393 -0.337477 -0.499588 1.352865
-----------------------------------------------------------------------------------
total drift: -0.006559 -0.016406 -0.014135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2662858373 eV
energy without entropy= -91.2799662495 energy(sigma->0) = -91.27084597
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.218
2 1.236 2.974 0.005 4.215
3 1.237 2.977 0.005 4.219
4 1.235 2.964 0.005 4.204
5 0.672 0.958 0.309 1.940
6 0.672 0.958 0.308 1.937
7 0.672 0.945 0.292 1.909
8 0.672 0.960 0.311 1.943
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.165 0.001 0.000 0.167
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.165 0.002 0.000 0.166
--------------------------------------------------
tot 9.18 15.72 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.966
User time (sec): 161.022
System time (sec): 0.944
Elapsed time (sec): 162.097
Maximum memory used (kb): 894624.
Average memory used (kb): N/A
Minor page faults: 178898
Major page faults: 0
Voluntary context switches: 2419