iterations/neb0_image03_iter261_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:41:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.457 0.267 0.488- 5 1.64 6 1.64
2 0.537 0.494 0.369- 6 1.64 8 1.65
3 0.304 0.355 0.694- 5 1.64 7 1.65
4 0.308 0.621 0.632- 18 0.97 7 1.65
5 0.324 0.240 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.350 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.506 0.737- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.564 0.656 0.364- 15 1.48 17 1.49 16 1.50 2 1.65
9 0.341 0.110 0.649- 5 1.49
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.320- 6 1.48
12 0.683 0.374 0.540- 6 1.49
13 0.105 0.504 0.744- 7 1.49
14 0.317 0.540 0.867- 7 1.48
15 0.434 0.722 0.336- 8 1.48
16 0.661 0.688 0.254- 8 1.50
17 0.622 0.706 0.492- 8 1.49
18 0.263 0.632 0.546- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457245320 0.267168230 0.487879340
0.537456680 0.493989480 0.369038770
0.303750170 0.355036530 0.694499410
0.307803650 0.620746210 0.631858860
0.324171160 0.240080080 0.579164480
0.586079620 0.349815720 0.429736560
0.253645820 0.505810280 0.737223570
0.564210120 0.656479730 0.363935210
0.341395250 0.110306300 0.649491950
0.205510740 0.238833300 0.488597550
0.644267970 0.269175320 0.319661860
0.682537370 0.373532470 0.540414660
0.104665650 0.504476990 0.744206130
0.317226090 0.539670080 0.866716400
0.433895040 0.721858340 0.335883290
0.660896220 0.687739480 0.254037670
0.622221230 0.705748300 0.492240380
0.263108050 0.632051230 0.546471530
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)
0.45724532 0.26716823 0.48787934
0.53745668 0.49398948 0.36903877
0.30375017 0.35503653 0.69449941
0.30780365 0.62074621 0.63185886
0.32417116 0.24008008 0.57916448
0.58607962 0.34981572 0.42973656
0.25364582 0.50581028 0.73722357
0.56421012 0.65647973 0.36393521
0.34139525 0.11030630 0.64949195
0.20551074 0.23883330 0.48859755
0.64426797 0.26917532 0.31966186
0.68253737 0.37353247 0.54041466
0.10466565 0.50447699 0.74420613
0.31722609 0.53967008 0.86671640
0.43389504 0.72185834 0.33588329
0.66089622 0.68773948 0.25403767
0.62222123 0.70574830 0.49224038
0.26310805 0.63205123 0.54647153
position of ions in cartesian coordinates (Angst):
4.57245320 2.67168230 4.87879340
5.37456680 4.93989480 3.69038770
3.03750170 3.55036530 6.94499410
3.07803650 6.20746210 6.31858860
3.24171160 2.40080080 5.79164480
5.86079620 3.49815720 4.29736560
2.53645820 5.05810280 7.37223570
5.64210120 6.56479730 3.63935210
3.41395250 1.10306300 6.49491950
2.05510740 2.38833300 4.88597550
6.44267970 2.69175320 3.19661860
6.82537370 3.73532470 5.40414660
1.04665650 5.04476990 7.44206130
3.17226090 5.39670080 8.66716400
4.33895040 7.21858340 3.35883290
6.60896220 6.87739480 2.54037670
6.22221230 7.05748300 4.92240380
2.63108050 6.32051230 5.46471530
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636065E+03 (-0.1432608E+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 = 847.85321733
-Hartree energ DENC = -2641.92899185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80931521
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00868956
eigenvalues EBANDS = -274.86054632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.60650191 eV
energy without entropy = 363.59781236 energy(sigma->0) = 363.60360540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3629824E+03 (-0.3524738E+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 = 847.85321733
-Hartree energ DENC = -2641.92899185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80931521
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145059
eigenvalues EBANDS = -637.83573459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.62407468 eV
energy without entropy = 0.62262409 energy(sigma->0) = 0.62359115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9671760E+02 (-0.9641947E+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 = 847.85321733
-Hartree energ DENC = -2641.92899185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80931521
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02245479
eigenvalues EBANDS = -734.57433451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09352104 eV
energy without entropy = -96.11597582 energy(sigma->0) = -96.10100597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4248171E+01 (-0.4238605E+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 = 847.85321733
-Hartree energ DENC = -2641.92899185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80931521
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02680472
eigenvalues EBANDS = -738.82685518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34169178 eV
energy without entropy = -100.36849650 energy(sigma->0) = -100.35062669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8229151E-01 (-0.8226519E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6770089 magnetization
Broyden mixing:
rms(total) = 0.22294E+01 rms(broyden)= 0.22283E+01
rms(prec ) = 0.27420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2641.92899185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80931521
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02652259
eigenvalues EBANDS = -738.90886457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42398330 eV
energy without entropy = -100.45050589 energy(sigma->0) = -100.43282416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8690801E+01 (-0.3135117E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1134310 magnetization
Broyden mixing:
rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01
rms(prec ) = 0.13086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2745.71508227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59612381
PAW double counting = 3112.69140517 -3051.11772442
entropy T*S EENTRO = 0.02561062
eigenvalues EBANDS = -631.70188332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73318189 eV
energy without entropy = -91.75879250 energy(sigma->0) = -91.74171876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8459987E+00 (-0.1795635E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0271947 magnetization
Broyden mixing:
rms(total) = 0.48491E+00 rms(broyden)= 0.48484E+00
rms(prec ) = 0.59297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.1310 1.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2772.21272527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70203938
PAW double counting = 4747.42776338 -4685.96802767
entropy T*S EENTRO = 0.02489329
eigenvalues EBANDS = -606.34949487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88718323 eV
energy without entropy = -90.91207652 energy(sigma->0) = -90.89548099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3937184E+00 (-0.5579252E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0487057 magnetization
Broyden mixing:
rms(total) = 0.16977E+00 rms(broyden)= 0.16975E+00
rms(prec ) = 0.23259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1964 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2787.62533671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96327941
PAW double counting = 5468.35991351 -5406.90631260
entropy T*S EENTRO = 0.02410623
eigenvalues EBANDS = -591.79748317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49346480 eV
energy without entropy = -90.51757103 energy(sigma->0) = -90.50150021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9214513E-01 (-0.1338262E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0525934 magnetization
Broyden mixing:
rms(total) = 0.43662E-01 rms(broyden)= 0.43640E-01
rms(prec ) = 0.88554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.3854 1.1079 1.1079 1.4923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2803.77728060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99849935
PAW double counting = 5776.36768461 -5714.96777902
entropy T*S EENTRO = 0.02393317
eigenvalues EBANDS = -576.53474572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40131967 eV
energy without entropy = -90.42525285 energy(sigma->0) = -90.40929740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6484360E-02 (-0.4853148E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0419820 magnetization
Broyden mixing:
rms(total) = 0.33622E-01 rms(broyden)= 0.33607E-01
rms(prec ) = 0.57982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
2.1998 2.1998 0.9171 1.1237 1.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2812.46470203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36827803
PAW double counting = 5813.31243227 -5751.92716263
entropy T*S EENTRO = 0.02363584
eigenvalues EBANDS = -568.19568533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39483531 eV
energy without entropy = -90.41847115 energy(sigma->0) = -90.40271393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4419723E-02 (-0.8268291E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0457751 magnetization
Broyden mixing:
rms(total) = 0.11971E-01 rms(broyden)= 0.11965E-01
rms(prec ) = 0.33273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.6495 2.1279 1.0530 1.0530 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2813.31135089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30260714
PAW double counting = 5756.76723869 -5695.34602862
entropy T*S EENTRO = 0.02354660
eigenvalues EBANDS = -567.32363648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39925503 eV
energy without entropy = -90.42280163 energy(sigma->0) = -90.40710390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3106962E-02 (-0.5345777E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0474897 magnetization
Broyden mixing:
rms(total) = 0.12050E-01 rms(broyden)= 0.12046E-01
rms(prec ) = 0.23577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
2.7452 2.7452 1.1894 1.1894 0.9790 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2816.12971148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39419759
PAW double counting = 5761.47841060 -5700.04903151
entropy T*S EENTRO = 0.02340549
eigenvalues EBANDS = -564.60800122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40236200 eV
energy without entropy = -90.42576748 energy(sigma->0) = -90.41016383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.4122090E-02 (-0.1643390E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0470173 magnetization
Broyden mixing:
rms(total) = 0.88621E-02 rms(broyden)= 0.88602E-02
rms(prec ) = 0.15039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6665
3.4702 2.3179 2.3179 0.9393 1.0988 1.0988 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2817.35043765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38537487
PAW double counting = 5741.41810458 -5679.98066793
entropy T*S EENTRO = 0.02329061
eigenvalues EBANDS = -563.39051709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40648409 eV
energy without entropy = -90.42977469 energy(sigma->0) = -90.41424762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3093159E-02 (-0.1135358E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0454158 magnetization
Broyden mixing:
rms(total) = 0.55424E-02 rms(broyden)= 0.55408E-02
rms(prec ) = 0.88001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
4.5141 2.4795 2.4795 1.1656 1.1656 1.1224 0.9056 1.0056 1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2818.72699091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43332124
PAW double counting = 5759.21345999 -5697.77781041
entropy T*S EENTRO = 0.02322211
eigenvalues EBANDS = -562.06314779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40957725 eV
energy without entropy = -90.43279935 energy(sigma->0) = -90.41731795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2337836E-02 (-0.4052966E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0451685 magnetization
Broyden mixing:
rms(total) = 0.28707E-02 rms(broyden)= 0.28695E-02
rms(prec ) = 0.48489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
5.7513 2.7284 2.2830 1.8372 1.0439 1.0439 1.1208 1.1208 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2819.09472077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43316397
PAW double counting = 5754.75597416 -5693.32127840
entropy T*S EENTRO = 0.02320276
eigenvalues EBANDS = -561.69662534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41191508 eV
energy without entropy = -90.43511784 energy(sigma->0) = -90.41964933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1355613E-02 (-0.3081575E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0463388 magnetization
Broyden mixing:
rms(total) = 0.24430E-02 rms(broyden)= 0.24414E-02
rms(prec ) = 0.35646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
5.8831 2.8628 2.5564 1.6641 1.0501 1.0501 1.4062 1.1424 1.1424 0.9284
0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2818.97980383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41827824
PAW double counting = 5750.71337053 -5689.27626516
entropy T*S EENTRO = 0.02319723
eigenvalues EBANDS = -561.80041623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41327069 eV
energy without entropy = -90.43646793 energy(sigma->0) = -90.42100311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.7348461E-03 (-0.1320116E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0460067 magnetization
Broyden mixing:
rms(total) = 0.10935E-02 rms(broyden)= 0.10926E-02
rms(prec ) = 0.15928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8709
6.1718 3.0378 2.4468 1.8973 1.8973 1.0573 1.0573 1.1242 1.1242 0.9699
0.9409 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2819.05205874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42049548
PAW double counting = 5754.22774979 -5692.79183987
entropy T*S EENTRO = 0.02320340
eigenvalues EBANDS = -561.72992413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41400554 eV
energy without entropy = -90.43720894 energy(sigma->0) = -90.42174001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2180177E-03 (-0.4492760E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0457613 magnetization
Broyden mixing:
rms(total) = 0.12992E-02 rms(broyden)= 0.12988E-02
rms(prec ) = 0.17056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.0025 3.7372 2.5855 2.1959 1.5168 1.0372 1.0372 0.9462 0.9462 1.0900
1.0900 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2819.03690652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41914990
PAW double counting = 5754.47601486 -5693.04041023
entropy T*S EENTRO = 0.02318497
eigenvalues EBANDS = -561.74362507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41422356 eV
energy without entropy = -90.43740853 energy(sigma->0) = -90.42195188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.9333522E-04 (-0.1356005E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0458398 magnetization
Broyden mixing:
rms(total) = 0.59508E-03 rms(broyden)= 0.59492E-03
rms(prec ) = 0.82028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9258
7.1559 3.9546 2.5631 2.2077 1.5149 1.0826 1.0826 1.1603 1.1603 1.1476
1.1476 1.0218 0.8811 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2819.01935328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41791913
PAW double counting = 5753.88851903 -5692.45270334
entropy T*S EENTRO = 0.02317258
eigenvalues EBANDS = -561.76023954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41431689 eV
energy without entropy = -90.43748947 energy(sigma->0) = -90.42204109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.7017125E-04 (-0.2786489E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0460254 magnetization
Broyden mixing:
rms(total) = 0.67504E-03 rms(broyden)= 0.67411E-03
rms(prec ) = 0.86829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9499
7.3263 4.3752 2.6829 2.4765 1.7950 1.2204 1.2204 1.0756 1.0756 1.1120
1.1120 1.0066 1.0066 0.9241 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2818.99808396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41685467
PAW double counting = 5753.32199708 -5691.88592355
entropy T*S EENTRO = 0.02317161
eigenvalues EBANDS = -561.78077145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41438707 eV
energy without entropy = -90.43755867 energy(sigma->0) = -90.42211093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3597151E-04 (-0.9343530E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0459315 magnetization
Broyden mixing:
rms(total) = 0.20794E-03 rms(broyden)= 0.20752E-03
rms(prec ) = 0.26060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
7.5976 4.5867 2.7886 2.3449 1.9959 1.1868 1.1868 1.3991 1.0701 1.0701
1.1060 1.1060 0.9856 0.9856 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2819.00256615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41740019
PAW double counting = 5754.03581429 -5692.60006478
entropy T*S EENTRO = 0.02318001
eigenvalues EBANDS = -561.77655512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41442304 eV
energy without entropy = -90.43760304 energy(sigma->0) = -90.42214971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1185498E-04 (-0.4110628E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0459041 magnetization
Broyden mixing:
rms(total) = 0.24469E-03 rms(broyden)= 0.24457E-03
rms(prec ) = 0.29940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
7.7498 4.8498 2.8788 2.4517 2.2792 1.6380 1.1066 1.1066 1.0612 1.0612
1.1135 1.1135 0.8952 0.8952 1.0013 0.9549 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2819.00388144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41752450
PAW double counting = 5753.94527397 -5692.50949556
entropy T*S EENTRO = 0.02318042
eigenvalues EBANDS = -561.77540532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41443489 eV
energy without entropy = -90.43761532 energy(sigma->0) = -90.42216170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4803925E-05 (-0.8342601E-07)
number of electron 49.9999982 magnetization
augmentation part 2.0459041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.85321733
-Hartree energ DENC = -2819.00130361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41734961
PAW double counting = 5753.68061886 -5692.24475332
entropy T*S EENTRO = 0.02317802
eigenvalues EBANDS = -561.77789778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41443970 eV
energy without entropy = -90.43761772 energy(sigma->0) = -90.42216570
--------------------------------------------------------------------------------------------------------
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 -79.6924 2 -79.6248 3 -79.5894 4 -79.6677 5 -93.0988
6 -93.0794 7 -92.9464 8 -92.7033 9 -39.6245 10 -39.6516
11 -39.6285 12 -39.6440 13 -39.5600 14 -39.5929 15 -39.7748
16 -39.5847 17 -39.6232 18 -44.0144
E-fermi : -5.7733 XC(G=0): -2.6720 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2112 2.00000
2 -23.9964 2.00000
3 -23.6231 2.00000
4 -23.3090 2.00000
5 -14.1204 2.00000
6 -13.3707 2.00000
7 -12.5808 2.00000
8 -11.6058 2.00000
9 -10.4670 2.00000
10 -9.7974 2.00000
11 -9.4528 2.00000
12 -9.1406 2.00000
13 -8.9773 2.00000
14 -8.7343 2.00000
15 -8.3122 2.00000
16 -8.0815 2.00000
17 -7.8791 2.00000
18 -7.6487 2.00000
19 -7.2266 2.00000
20 -6.8021 2.00000
21 -6.6882 2.00000
22 -6.4477 2.00002
23 -6.3968 2.00010
24 -6.0844 2.05027
25 -5.9206 1.94390
26 -0.1238 0.00000
27 0.1748 0.00000
28 0.6003 0.00000
29 0.6623 0.00000
30 0.6913 0.00000
31 1.1089 0.00000
32 1.4895 0.00000
33 1.5574 0.00000
34 1.6481 0.00000
35 1.6848 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -23.9970 2.00000
3 -23.6236 2.00000
4 -23.3095 2.00000
5 -14.1206 2.00000
6 -13.3710 2.00000
7 -12.5812 2.00000
8 -11.6065 2.00000
9 -10.4660 2.00000
10 -9.7984 2.00000
11 -9.4548 2.00000
12 -9.1399 2.00000
13 -8.9773 2.00000
14 -8.7352 2.00000
15 -8.3130 2.00000
16 -8.0817 2.00000
17 -7.8798 2.00000
18 -7.6488 2.00000
19 -7.2278 2.00000
20 -6.8035 2.00000
21 -6.6891 2.00000
22 -6.4500 2.00002
23 -6.3982 2.00009
24 -6.0780 2.05321
25 -5.9278 1.96512
26 0.0013 0.00000
27 0.2624 0.00000
28 0.5255 0.00000
29 0.6248 0.00000
30 0.7528 0.00000
31 0.9470 0.00000
32 1.2099 0.00000
33 1.4819 0.00000
34 1.6721 0.00000
35 1.7847 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -23.9970 2.00000
3 -23.6236 2.00000
4 -23.3094 2.00000
5 -14.1204 2.00000
6 -13.3709 2.00000
7 -12.5818 2.00000
8 -11.6062 2.00000
9 -10.4648 2.00000
10 -9.7994 2.00000
11 -9.4557 2.00000
12 -9.1406 2.00000
13 -8.9763 2.00000
14 -8.7319 2.00000
15 -8.3132 2.00000
16 -8.0869 2.00000
17 -7.8812 2.00000
18 -7.6509 2.00000
19 -7.2267 2.00000
20 -6.8013 2.00000
21 -6.6890 2.00000
22 -6.4479 2.00002
23 -6.3962 2.00010
24 -6.0857 2.04965
25 -5.9171 1.93254
26 -0.1005 0.00000
27 0.2703 0.00000
28 0.5334 0.00000
29 0.6252 0.00000
30 0.8927 0.00000
31 1.0319 0.00000
32 1.1280 0.00000
33 1.5679 0.00000
34 1.6084 0.00000
35 1.6738 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2117 2.00000
2 -23.9970 2.00000
3 -23.6235 2.00000
4 -23.3094 2.00000
5 -14.1207 2.00000
6 -13.3708 2.00000
7 -12.5815 2.00000
8 -11.6062 2.00000
9 -10.4671 2.00000
10 -9.7977 2.00000
11 -9.4535 2.00000
12 -9.1421 2.00000
13 -8.9767 2.00000
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15 -8.3109 2.00000
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17 -7.8792 2.00000
18 -7.6509 2.00000
19 -7.2284 2.00000
20 -6.8007 2.00000
21 -6.6890 2.00000
22 -6.4484 2.00002
23 -6.3979 2.00009
24 -6.0856 2.04970
25 -5.9213 1.94599
26 -0.1084 0.00000
27 0.2127 0.00000
28 0.5395 0.00000
29 0.6485 0.00000
30 0.8422 0.00000
31 1.0788 0.00000
32 1.3162 0.00000
33 1.4636 0.00000
34 1.5572 0.00000
35 1.7078 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2117 2.00000
2 -23.9969 2.00000
3 -23.6235 2.00000
4 -23.3094 2.00000
5 -14.1204 2.00000
6 -13.3709 2.00000
7 -12.5819 2.00000
8 -11.6064 2.00000
9 -10.4636 2.00000
10 -9.7999 2.00000
11 -9.4572 2.00000
12 -9.1393 2.00000
13 -8.9756 2.00000
14 -8.7326 2.00000
15 -8.3134 2.00000
16 -8.0866 2.00000
17 -7.8814 2.00000
18 -7.6501 2.00000
19 -7.2274 2.00000
20 -6.8019 2.00000
21 -6.6888 2.00000
22 -6.4490 2.00002
23 -6.3973 2.00009
24 -6.0786 2.05295
25 -5.9236 1.95288
26 0.0209 0.00000
27 0.3215 0.00000
28 0.5005 0.00000
29 0.6911 0.00000
30 0.8092 0.00000
31 1.0181 0.00000
32 1.1817 0.00000
33 1.3053 0.00000
34 1.4349 0.00000
35 1.6644 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2116 2.00000
2 -23.9969 2.00000
3 -23.6235 2.00000
4 -23.3094 2.00000
5 -14.1204 2.00000
6 -13.3707 2.00000
7 -12.5821 2.00000
8 -11.6061 2.00000
9 -10.4646 2.00000
10 -9.7994 2.00000
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12 -9.1416 2.00000
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14 -8.7326 2.00000
15 -8.3114 2.00000
16 -8.0875 2.00000
17 -7.8807 2.00000
18 -7.6524 2.00000
19 -7.2278 2.00000
20 -6.7993 2.00000
21 -6.6889 2.00000
22 -6.4479 2.00002
23 -6.3966 2.00010
24 -6.0863 2.04939
25 -5.9169 1.93183
26 -0.1055 0.00000
27 0.2729 0.00000
28 0.6436 0.00000
29 0.6502 0.00000
30 0.8481 0.00000
31 1.0133 0.00000
32 1.2952 0.00000
33 1.3638 0.00000
34 1.5312 0.00000
35 1.6658 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2117 2.00000
2 -23.9969 2.00000
3 -23.6235 2.00000
4 -23.3095 2.00000
5 -14.1207 2.00000
6 -13.3708 2.00000
7 -12.5814 2.00000
8 -11.6063 2.00000
9 -10.4658 2.00000
10 -9.7982 2.00000
11 -9.4549 2.00000
12 -9.1406 2.00000
13 -8.9761 2.00000
14 -8.7360 2.00000
15 -8.3113 2.00000
16 -8.0824 2.00000
17 -7.8793 2.00000
18 -7.6501 2.00000
19 -7.2290 2.00000
20 -6.8015 2.00000
21 -6.6889 2.00000
22 -6.4500 2.00002
23 -6.3989 2.00009
24 -6.0783 2.05305
25 -5.9277 1.96491
26 -0.0084 0.00000
27 0.2598 0.00000
28 0.6177 0.00000
29 0.6531 0.00000
30 0.7986 0.00000
31 1.0593 0.00000
32 1.2247 0.00000
33 1.3148 0.00000
34 1.4899 0.00000
35 1.7182 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2113 2.00000
2 -23.9966 2.00000
3 -23.6231 2.00000
4 -23.3090 2.00000
5 -14.1203 2.00000
6 -13.3705 2.00000
7 -12.5819 2.00000
8 -11.6058 2.00000
9 -10.4631 2.00000
10 -9.7996 2.00000
11 -9.4570 2.00000
12 -9.1399 2.00000
13 -8.9741 2.00000
14 -8.7328 2.00000
15 -8.3112 2.00000
16 -8.0868 2.00000
17 -7.8806 2.00000
18 -7.6512 2.00000
19 -7.2279 2.00000
20 -6.7996 2.00000
21 -6.6880 2.00000
22 -6.4486 2.00002
23 -6.3974 2.00009
24 -6.0783 2.05307
25 -5.9228 1.95061
26 0.0071 0.00000
27 0.3004 0.00000
28 0.5439 0.00000
29 0.7518 0.00000
30 0.8957 0.00000
31 1.0913 0.00000
32 1.1996 0.00000
33 1.3267 0.00000
34 1.3937 0.00000
35 1.6803 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
13.683 -16.766 -0.027 -0.016 0.002 0.034 0.021 -0.003
-16.766 20.573 0.035 0.021 -0.003 -0.044 -0.026 0.004
-0.027 0.035 -10.246 0.025 -0.048 12.656 -0.034 0.064
-0.016 0.021 0.025 -10.258 0.067 -0.034 12.672 -0.090
0.002 -0.003 -0.048 0.067 -10.337 0.064 -0.090 12.777
0.034 -0.044 12.656 -0.034 0.064 -15.551 0.045 -0.087
0.021 -0.026 -0.034 12.672 -0.090 0.045 -15.574 0.121
-0.003 0.004 0.064 -0.090 12.777 -0.087 0.121 -15.715
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.095 0.056 -0.008 0.038 0.023 -0.003
0.583 0.140 0.088 0.053 -0.007 0.017 0.010 -0.001
0.095 0.088 2.277 -0.049 0.100 0.281 -0.034 0.066
0.056 0.053 -0.049 2.308 -0.138 -0.034 0.298 -0.093
-0.008 -0.007 0.100 -0.138 2.458 0.066 -0.093 0.404
0.038 0.017 0.281 -0.034 0.066 0.039 -0.010 0.019
0.023 0.010 -0.034 0.298 -0.093 -0.010 0.045 -0.026
-0.003 -0.001 0.066 -0.093 0.404 0.019 -0.026 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 -75.59840 874.10788 49.34163 50.37184 -118.27819 -597.18348
Hartree 693.21924 1337.23014 788.55244 20.30925 -60.73828 -445.41744
E(xc) -204.37286 -203.66490 -204.20767 0.09258 -0.16161 -0.21920
Local -1205.93761 -2773.10005 -1413.51806 -67.66442 170.92279 1038.51689
n-local 16.20635 15.99217 17.02870 -0.07119 -0.21964 0.44671
augment 7.86929 7.06916 6.91273 -0.09592 0.39261 -0.13995
Kinetic 757.96008 732.43671 745.27241 -3.08869 7.84127 4.11250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1208594 -2.3958416 -3.0847643 -0.1465491 -0.2410473 0.1160251
in kB -5.0001702 -3.8385630 -4.9423394 -0.2347977 -0.3862005 0.1858928
external PRESSURE = -4.5936909 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.152E+03 0.561E+02 0.341E+02 -.163E+03 -.629E+02 -.912E+00 0.112E+02 0.670E+01 -.202E-04 -.184E-03 -.848E-04
-.191E+02 -.427E+02 0.126E+03 0.417E+01 0.391E+02 -.138E+03 0.149E+02 0.355E+01 0.112E+02 -.161E-03 -.211E-03 -.166E-03
0.455E+02 0.800E+02 -.148E+03 -.396E+02 -.867E+02 0.163E+03 -.593E+01 0.660E+01 -.147E+02 -.344E-03 -.277E-03 0.358E-05
-.198E+00 -.180E+03 -.203E+02 0.297E+02 0.198E+03 0.356E+02 -.295E+02 -.181E+02 -.154E+02 -.379E-03 0.273E-03 0.561E-04
0.943E+02 0.145E+03 0.485E+01 -.967E+02 -.147E+03 -.498E+01 0.238E+01 0.274E+01 0.238E+00 -.334E-03 -.104E-03 0.284E-03
-.156E+03 0.672E+02 0.289E+02 0.160E+03 -.679E+02 -.289E+02 -.393E+01 0.663E+00 -.244E-01 0.182E-03 0.223E-03 -.225E-03
0.959E+02 -.458E+02 -.137E+03 -.977E+02 0.474E+02 0.139E+03 0.180E+01 -.169E+01 -.193E+01 -.140E-03 -.194E-03 0.833E-04
-.474E+02 -.143E+03 0.429E+02 0.483E+02 0.146E+03 -.429E+02 -.721E+00 -.316E+01 -.723E-01 -.129E-03 -.126E-03 -.176E-04
0.296E+01 0.454E+02 -.215E+02 -.258E+01 -.482E+02 0.230E+02 -.375E+00 0.279E+01 -.153E+01 -.647E-04 -.527E-04 -.376E-05
0.435E+02 0.164E+02 0.272E+02 -.459E+02 -.164E+02 -.291E+02 0.248E+01 0.409E-01 0.190E+01 -.464E-04 -.335E-04 0.173E-04
-.295E+02 0.289E+02 0.351E+02 0.307E+02 -.306E+02 -.375E+02 -.125E+01 0.174E+01 0.239E+01 0.252E-04 -.373E-04 0.219E-04
-.437E+02 0.172E+01 -.282E+02 0.458E+02 -.123E+01 0.306E+02 -.204E+01 -.501E+00 -.236E+01 0.363E-04 -.262E-04 -.299E-04
0.488E+02 -.502E+01 -.150E+02 -.520E+02 0.501E+01 0.151E+02 0.312E+01 0.350E-01 -.167E+00 -.321E-04 -.253E-05 0.162E-04
-.836E+01 -.141E+02 -.470E+02 0.975E+01 0.148E+02 0.498E+02 -.140E+01 -.745E+00 -.282E+01 -.351E-04 0.213E-04 0.389E-04
0.247E+02 -.300E+02 0.187E+02 -.275E+02 0.315E+02 -.193E+02 0.273E+01 -.139E+01 0.613E+00 -.110E-04 0.430E-04 0.136E-04
-.277E+02 -.194E+02 0.304E+02 0.297E+02 0.200E+02 -.327E+02 -.199E+01 -.644E+00 0.225E+01 -.174E-04 0.357E-04 -.172E-05
-.247E+02 -.270E+02 -.241E+02 0.259E+02 0.280E+02 0.268E+02 -.120E+01 -.103E+01 -.268E+01 -.359E-04 0.424E-04 -.250E-04
0.519E+02 -.312E+02 0.797E+02 -.556E+02 0.324E+02 -.870E+02 0.365E+01 -.117E+01 0.736E+01 -.850E-04 0.522E-04 -.975E-04
-----------------------------------------------------------------------------------------------
0.181E+02 -.899E+00 0.902E+01 -.142E-13 0.711E-13 0.568E-13 -.181E+02 0.894E+00 -.903E+01 -.159E-02 -.557E-03 -.116E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57245 2.67168 4.87879 0.000631 -0.016736 -0.014905
5.37457 4.93989 3.69039 0.010866 -0.052302 -0.019681
3.03750 3.55037 6.94499 0.028565 -0.074167 -0.059167
3.07804 6.20746 6.31859 0.027363 0.139735 -0.117234
3.24171 2.40080 5.79164 -0.024799 0.035906 0.113413
5.86080 3.49816 4.29737 -0.121893 -0.011850 0.033795
2.53646 5.05810 7.37224 0.003734 -0.101681 0.034251
5.64210 6.56480 3.63935 0.192994 0.017024 -0.049635
3.41395 1.10306 6.49492 0.001703 -0.009898 -0.030225
2.05511 2.38833 4.88598 0.023242 0.001566 -0.001502
6.44268 2.69175 3.19662 0.031912 -0.028769 -0.010369
6.82537 3.73532 5.40415 0.073117 -0.009335 0.042007
1.04666 5.04477 7.44206 -0.002059 0.026623 -0.015933
3.17226 5.39670 8.66716 -0.012602 -0.004639 0.017857
4.33895 7.21858 3.35883 -0.091054 0.093460 0.006933
6.60896 6.87739 2.54038 -0.075950 -0.002538 0.007876
6.22221 7.05748 4.92240 -0.048092 -0.001479 0.027006
2.63108 6.32051 5.46472 -0.017678 -0.000920 0.035514
-----------------------------------------------------------------------------------
total drift: 0.009795 -0.005997 -0.010695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4144396956 eV
energy without entropy= -90.4376177192 energy(sigma->0) = -90.42216570
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.234 2.976 0.005 4.215
3 1.235 2.976 0.005 4.216
4 1.245 2.947 0.010 4.202
5 0.669 0.956 0.311 1.936
6 0.670 0.961 0.312 1.943
7 0.675 0.963 0.302 1.939
8 0.688 0.979 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.346
User time (sec): 160.466
System time (sec): 0.880
Elapsed time (sec): 161.542
Maximum memory used (kb): 891880.
Average memory used (kb): N/A
Minor page faults: 176730
Major page faults: 0
Voluntary context switches: 3572