iterations/neb0_image06_iter22_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 21:29:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.226 0.482- 6 1.64 5 1.66
2 0.550 0.468 0.390- 8 1.65 6 1.68
3 0.332 0.367 0.669- 7 1.63 5 1.65
4 0.348 0.615 0.563- 7 1.66 8 2.03
5 0.331 0.232 0.574- 9 1.50 10 1.50 3 1.65 1 1.66
6 0.600 0.316 0.439- 12 1.51 11 1.51 1 1.64 2 1.68
7 0.287 0.523 0.687- 14 1.52 13 1.54 3 1.63 4 1.66
8 0.503 0.621 0.432- 17 1.46 16 1.54 2 1.65 4 2.03
9 0.330 0.111 0.662- 5 1.50
10 0.215 0.234 0.478- 5 1.50
11 0.667 0.239 0.327- 6 1.51
12 0.695 0.329 0.555- 6 1.51
13 0.134 0.515 0.705- 7 1.54
14 0.341 0.554 0.826- 7 1.52
15 0.347 0.792 0.425- 18 0.71
16 0.535 0.686 0.296- 8 1.54
17 0.591 0.680 0.533- 8 1.46
18 0.334 0.765 0.489- 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)
0.469445220 0.226375260 0.481999900
0.549939530 0.468348270 0.390398830
0.331656500 0.366931400 0.668896780
0.348013310 0.614503960 0.562741750
0.331360380 0.232162730 0.573582050
0.600206880 0.315621050 0.438650060
0.287169520 0.523172220 0.687125180
0.503148810 0.620978050 0.431797520
0.330297090 0.111329060 0.661707280
0.215092420 0.233937510 0.478461140
0.667019050 0.239469890 0.326931570
0.694947270 0.328819410 0.554927080
0.134445060 0.514740760 0.705346520
0.340722600 0.554374100 0.825916960
0.347351750 0.791518480 0.424918420
0.534858430 0.685649950 0.296049900
0.590647880 0.679955950 0.532708570
0.333764460 0.764629910 0.488898490
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)
0.46944522 0.22637526 0.48199990
0.54993953 0.46834827 0.39039883
0.33165650 0.36693140 0.66889678
0.34801331 0.61450396 0.56274175
0.33136038 0.23216273 0.57358205
0.60020688 0.31562105 0.43865006
0.28716952 0.52317222 0.68712518
0.50314881 0.62097805 0.43179752
0.33029709 0.11132906 0.66170728
0.21509242 0.23393751 0.47846114
0.66701905 0.23946989 0.32693157
0.69494727 0.32881941 0.55492708
0.13444506 0.51474076 0.70534652
0.34072260 0.55437410 0.82591696
0.34735175 0.79151848 0.42491842
0.53485843 0.68564995 0.29604990
0.59064788 0.67995595 0.53270857
0.33376446 0.76462991 0.48889849
position of ions in cartesian coordinates (Angst):
4.69445220 2.26375260 4.81999900
5.49939530 4.68348270 3.90398830
3.31656500 3.66931400 6.68896780
3.48013310 6.14503960 5.62741750
3.31360380 2.32162730 5.73582050
6.00206880 3.15621050 4.38650060
2.87169520 5.23172220 6.87125180
5.03148810 6.20978050 4.31797520
3.30297090 1.11329060 6.61707280
2.15092420 2.33937510 4.78461140
6.67019050 2.39469890 3.26931570
6.94947270 3.28819410 5.54927080
1.34445060 5.14740760 7.05346520
3.40722600 5.54374100 8.25916960
3.47351750 7.91518480 4.24918420
5.34858430 6.85649950 2.96049900
5.90647880 6.79955950 5.32708570
3.33764460 7.64629910 4.88898490
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4062 (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) : 0.3651174E+03 (-0.1425711E+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 = 1014.04377981
-Hartree energ DENC = -2817.43461664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70659310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00404485
eigenvalues EBANDS = -263.91908867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.11744073 eV
energy without entropy = 365.12148558 energy(sigma->0) = 365.11878901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3618592E+03 (-0.3490029E+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 = 1014.04377981
-Hartree energ DENC = -2817.43461664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70659310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00534307
eigenvalues EBANDS = -625.78767140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25824593 eV
energy without entropy = 3.25290286 energy(sigma->0) = 3.25646490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9759528E+02 (-0.9713657E+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 = 1014.04377981
-Hartree energ DENC = -2817.43461664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70659310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01296012
eigenvalues EBANDS = -723.39057018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.33703580 eV
energy without entropy = -94.34999592 energy(sigma->0) = -94.34135584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4533356E+01 (-0.4519201E+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 = 1014.04377981
-Hartree energ DENC = -2817.43461664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70659310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01363035
eigenvalues EBANDS = -727.92459678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.87039218 eV
energy without entropy = -98.88402253 energy(sigma->0) = -98.87493563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9299819E-01 (-0.9296313E-01)
number of electron 50.0000106 magnetization
augmentation part 2.6811038 magnetization
Broyden mixing:
rms(total) = 0.21972E+01 rms(broyden)= 0.21963E+01
rms(prec ) = 0.27253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2817.43461664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70659310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01351331
eigenvalues EBANDS = -728.01747793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.96339037 eV
energy without entropy = -98.97690367 energy(sigma->0) = -98.96789480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8766800E+01 (-0.3171942E+01)
number of electron 50.0000086 magnetization
augmentation part 2.0764015 magnetization
Broyden mixing:
rms(total) = 0.11361E+01 rms(broyden)= 0.11357E+01
rms(prec ) = 0.12723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2919.05912884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.41733584
PAW double counting = 3003.08613452 -2941.36900781
entropy T*S EENTRO = 0.01662989
eigenvalues EBANDS = -622.96748450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19658991 eV
energy without entropy = -90.21321979 energy(sigma->0) = -90.20213320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8378696E+00 (-0.1661967E+00)
number of electron 50.0000084 magnetization
augmentation part 2.0015568 magnetization
Broyden mixing:
rms(total) = 0.48588E+00 rms(broyden)= 0.48582E+00
rms(prec ) = 0.59521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.0914 1.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2940.95299318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.23790609
PAW double counting = 4417.05929914 -4355.36401377
entropy T*S EENTRO = 0.01317184
eigenvalues EBANDS = -602.03102141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35872028 eV
energy without entropy = -89.37189212 energy(sigma->0) = -89.36311090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3943178E+00 (-0.7031999E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0233599 magnetization
Broyden mixing:
rms(total) = 0.16662E+00 rms(broyden)= 0.16660E+00
rms(prec ) = 0.22917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
2.1045 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2956.73866044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51574255
PAW double counting = 5093.52498798 -5031.81122173
entropy T*S EENTRO = 0.01178010
eigenvalues EBANDS = -587.14596193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96440247 eV
energy without entropy = -88.97618257 energy(sigma->0) = -88.96832917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8592470E-01 (-0.1363134E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0186573 magnetization
Broyden mixing:
rms(total) = 0.51550E-01 rms(broyden)= 0.51526E-01
rms(prec ) = 0.94089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
2.3194 1.0377 1.0377 1.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2972.51073488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47004120
PAW double counting = 5315.99345738 -5254.33498599
entropy T*S EENTRO = 0.01179631
eigenvalues EBANDS = -572.18698278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87847777 eV
energy without entropy = -88.89027409 energy(sigma->0) = -88.88240988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1180597E-01 (-0.2589927E-02)
number of electron 50.0000085 magnetization
augmentation part 2.0140141 magnetization
Broyden mixing:
rms(total) = 0.28203E-01 rms(broyden)= 0.28195E-01
rms(prec ) = 0.58833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.2565 2.2565 0.9313 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2979.50220389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76119036
PAW double counting = 5334.73756539 -5273.08490692
entropy T*S EENTRO = 0.01182613
eigenvalues EBANDS = -565.46907387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86667180 eV
energy without entropy = -88.87849793 energy(sigma->0) = -88.87061385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1531723E-02 (-0.9885087E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0176649 magnetization
Broyden mixing:
rms(total) = 0.15284E-01 rms(broyden)= 0.15276E-01
rms(prec ) = 0.36463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.4909 2.1425 1.0269 1.0269 1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2983.00792880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81484230
PAW double counting = 5290.04902489 -5228.37311547
entropy T*S EENTRO = 0.01182915
eigenvalues EBANDS = -562.04178660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86820353 eV
energy without entropy = -88.88003268 energy(sigma->0) = -88.87214658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.2458875E-02 (-0.3472767E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0149301 magnetization
Broyden mixing:
rms(total) = 0.10394E-01 rms(broyden)= 0.10390E-01
rms(prec ) = 0.25493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
2.6259 2.6259 0.9604 1.2053 1.2053 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2985.34214812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88325909
PAW double counting = 5291.80088338 -5230.12244924
entropy T*S EENTRO = 0.01184802
eigenvalues EBANDS = -559.78098653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87066240 eV
energy without entropy = -88.88251042 energy(sigma->0) = -88.87461174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4198689E-02 (-0.2720980E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0182879 magnetization
Broyden mixing:
rms(total) = 0.10098E-01 rms(broyden)= 0.10094E-01
rms(prec ) = 0.17183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
3.3922 2.5882 1.9969 0.9137 1.0711 1.0711 1.0046 1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2986.94143301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87460527
PAW double counting = 5267.55086726 -5205.85460614
entropy T*S EENTRO = 0.01182578
eigenvalues EBANDS = -558.19505127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87486109 eV
energy without entropy = -88.88668687 energy(sigma->0) = -88.87880302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2710744E-02 (-0.1104436E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0162440 magnetization
Broyden mixing:
rms(total) = 0.38046E-02 rms(broyden)= 0.38024E-02
rms(prec ) = 0.82624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
4.4664 2.5572 2.1098 1.1409 0.9145 1.0772 1.0772 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2988.53999135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91969043
PAW double counting = 5279.07719735 -5217.38379319
entropy T*S EENTRO = 0.01184687
eigenvalues EBANDS = -556.64145295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87757183 eV
energy without entropy = -88.88941870 energy(sigma->0) = -88.88152079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2955311E-02 (-0.6447119E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0150571 magnetization
Broyden mixing:
rms(total) = 0.38426E-02 rms(broyden)= 0.38403E-02
rms(prec ) = 0.60277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7720
5.2915 2.5746 2.2971 1.5111 0.9681 1.0092 1.0515 1.0515 0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.03749546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92111334
PAW double counting = 5281.45775790 -5219.76603943
entropy T*S EENTRO = 0.01186116
eigenvalues EBANDS = -556.14665566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88052715 eV
energy without entropy = -88.89238830 energy(sigma->0) = -88.88448086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1552647E-02 (-0.1797874E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0158781 magnetization
Broyden mixing:
rms(total) = 0.20793E-02 rms(broyden)= 0.20786E-02
rms(prec ) = 0.34074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
6.1178 2.6702 2.6702 1.6942 1.1019 1.1019 1.0810 1.0810 0.8869 1.0121
1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.07883818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91412235
PAW double counting = 5280.52258094 -5218.82969538
entropy T*S EENTRO = 0.01185359
eigenvalues EBANDS = -556.10103412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88207979 eV
energy without entropy = -88.89393339 energy(sigma->0) = -88.88603099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.9938937E-03 (-0.1915066E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0161543 magnetization
Broyden mixing:
rms(total) = 0.18010E-02 rms(broyden)= 0.17996E-02
rms(prec ) = 0.25457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8525
6.5499 2.7462 2.7462 1.9147 0.9919 0.9919 1.1626 0.9522 1.0864 1.0864
1.0006 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.08278124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91095410
PAW double counting = 5280.45726102 -5218.76433061
entropy T*S EENTRO = 0.01185358
eigenvalues EBANDS = -556.09496153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88307369 eV
energy without entropy = -88.89492727 energy(sigma->0) = -88.88702488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3367338E-03 (-0.5925608E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0161468 magnetization
Broyden mixing:
rms(total) = 0.13736E-02 rms(broyden)= 0.13729E-02
rms(prec ) = 0.18614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8857
7.0284 3.3509 2.4703 2.1596 1.4296 1.0637 1.0637 0.9332 0.9332 1.0646
1.0646 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.02181228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90736301
PAW double counting = 5279.67401892 -5217.98074420
entropy T*S EENTRO = 0.01185681
eigenvalues EBANDS = -556.15302369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88341042 eV
energy without entropy = -88.89526723 energy(sigma->0) = -88.88736269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1605818E-03 (-0.4258860E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0161712 magnetization
Broyden mixing:
rms(total) = 0.82191E-03 rms(broyden)= 0.82106E-03
rms(prec ) = 0.11091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
7.1674 3.4937 2.3980 2.3980 1.5173 1.0296 1.0296 0.9007 1.0176 1.0176
1.0605 1.0605 0.9584 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.01344531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90636962
PAW double counting = 5279.67925724 -5217.98598039
entropy T*S EENTRO = 0.01185804
eigenvalues EBANDS = -556.16056121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88357100 eV
energy without entropy = -88.89542904 energy(sigma->0) = -88.88752368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.9475208E-04 (-0.1505853E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0160205 magnetization
Broyden mixing:
rms(total) = 0.38636E-03 rms(broyden)= 0.38600E-03
rms(prec ) = 0.54747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.4501 4.2748 2.5794 2.5794 1.7674 1.0086 1.0086 1.0090 1.0090 1.0900
1.0900 1.1769 1.0326 0.9390 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.02904937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90747697
PAW double counting = 5279.95458002 -5218.26168431
entropy T*S EENTRO = 0.01185916
eigenvalues EBANDS = -556.14577923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88366575 eV
energy without entropy = -88.89552491 energy(sigma->0) = -88.88761881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4678665E-04 (-0.8453278E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0159405 magnetization
Broyden mixing:
rms(total) = 0.30771E-03 rms(broyden)= 0.30741E-03
rms(prec ) = 0.40762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.6141 4.5478 2.5669 2.5669 1.8718 1.5562 0.9950 0.9950 1.1051 1.1051
0.9956 0.9956 0.9332 0.9332 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.03258741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90788527
PAW double counting = 5280.17137598 -5218.47852438
entropy T*S EENTRO = 0.01185899
eigenvalues EBANDS = -556.14265199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88371254 eV
energy without entropy = -88.89557153 energy(sigma->0) = -88.88766554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1802388E-04 (-0.4626539E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0160125 magnetization
Broyden mixing:
rms(total) = 0.24313E-03 rms(broyden)= 0.24300E-03
rms(prec ) = 0.31576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.8109 4.7106 2.7638 2.7638 2.1232 1.6764 1.0169 1.0169 1.0973 1.0973
1.0219 1.0219 1.0680 1.0680 1.0202 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.02247696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90737365
PAW double counting = 5279.91812022 -5218.22507964
entropy T*S EENTRO = 0.01185827
eigenvalues EBANDS = -556.15245711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88373056 eV
energy without entropy = -88.89558883 energy(sigma->0) = -88.88768332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.9383841E-05 (-0.1846816E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0160125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.04377981
-Hartree energ DENC = -2989.02692287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90764171
PAW double counting = 5279.81791387 -5218.12492938
entropy T*S EENTRO = 0.01185877
eigenvalues EBANDS = -556.14823305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88373995 eV
energy without entropy = -88.89559872 energy(sigma->0) = -88.88769287
--------------------------------------------------------------------------------------------------------
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 -79.6348 2 -80.0326 3 -79.4058 4 -78.9586 5 -93.0820
6 -93.3620 7 -92.8015 8 -94.1756 9 -39.5827 10 -39.5568
11 -39.7860 12 -39.6937 13 -39.2038 14 -39.1250 15 -40.7987
16 -40.3638 17 -40.1210 18 -41.2481
E-fermi : -5.3461 XC(G=0): -2.6141 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1722 2.00000
2 -23.7234 2.00000
3 -23.3451 2.00000
4 -22.3453 2.00000
5 -14.1536 2.00000
6 -13.1115 2.00000
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9 -10.3383 2.00000
10 -9.9068 2.00000
11 -9.3005 2.00000
12 -9.1884 2.00000
13 -9.1387 2.00000
14 -8.7905 2.00000
15 -8.4226 2.00000
16 -8.0612 2.00000
17 -8.0086 2.00000
18 -7.4600 2.00000
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20 -6.9194 2.00000
21 -6.8161 2.00000
22 -6.2633 2.00000
23 -6.0730 2.00000
24 -5.8941 2.00074
25 -5.5113 1.99269
26 -1.4460 -0.00000
27 0.0041 0.00000
28 0.4135 0.00000
29 0.5628 0.00000
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31 1.1326 0.00000
32 1.3100 0.00000
33 1.4348 0.00000
34 1.5898 0.00000
35 1.6532 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1725 2.00000
2 -23.7239 2.00000
3 -23.3457 2.00000
4 -22.3457 2.00000
5 -14.1538 2.00000
6 -13.1117 2.00000
7 -12.6617 2.00000
8 -11.1193 2.00000
9 -10.3366 2.00000
10 -9.9082 2.00000
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19 -7.3373 2.00000
20 -6.9206 2.00000
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22 -6.2615 2.00000
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24 -5.8952 2.00072
25 -5.5149 2.00086
26 -1.4408 -0.00000
27 0.0784 0.00000
28 0.4737 0.00000
29 0.6042 0.00000
30 0.6806 0.00000
31 0.9032 0.00000
32 1.1578 0.00000
33 1.4050 0.00000
34 1.4830 0.00000
35 1.6968 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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2 -23.7238 2.00000
3 -23.3457 2.00000
4 -22.3458 2.00000
5 -14.1526 2.00000
6 -13.1124 2.00000
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8 -11.1127 2.00000
9 -10.3395 2.00000
10 -9.9005 2.00000
11 -9.3077 2.00000
12 -9.2017 2.00000
13 -9.1350 2.00000
14 -8.7982 2.00000
15 -8.4254 2.00000
16 -8.0449 2.00000
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20 -6.9203 2.00000
21 -6.8183 2.00000
22 -6.2672 2.00000
23 -6.0673 2.00000
24 -5.9106 2.00049
25 -5.5123 1.99504
26 -1.4270 -0.00000
27 0.0338 0.00000
28 0.4506 0.00000
29 0.4666 0.00000
30 0.9322 0.00000
31 1.0753 0.00000
32 1.1508 0.00000
33 1.2583 0.00000
34 1.4473 0.00000
35 1.6555 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.7240 2.00000
3 -23.3456 2.00000
4 -22.3457 2.00000
5 -14.1538 2.00000
6 -13.1117 2.00000
7 -12.6615 2.00000
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10 -9.9071 2.00000
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12 -9.1887 2.00000
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23 -6.0737 2.00000
24 -5.8953 2.00072
25 -5.5135 1.99771
26 -1.4432 -0.00000
27 0.0659 0.00000
28 0.4639 0.00000
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31 0.8387 0.00000
32 1.2205 0.00000
33 1.3559 0.00000
34 1.5290 0.00000
35 1.7561 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1725 2.00000
2 -23.7239 2.00000
3 -23.3455 2.00000
4 -22.3457 2.00000
5 -14.1526 2.00000
6 -13.1124 2.00000
7 -12.6653 2.00000
8 -11.1127 2.00000
9 -10.3377 2.00000
10 -9.9012 2.00000
11 -9.3089 2.00000
12 -9.2017 2.00000
13 -9.1343 2.00000
14 -8.7979 2.00000
15 -8.4254 2.00000
16 -8.0453 2.00000
17 -8.0127 2.00000
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19 -7.3355 2.00000
20 -6.9206 2.00000
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22 -6.2646 2.00000
23 -6.0680 2.00000
24 -5.9107 2.00049
25 -5.5152 2.00167
26 -1.4222 -0.00000
27 0.1185 0.00000
28 0.4486 0.00000
29 0.6807 0.00000
30 0.8344 0.00000
31 0.9019 0.00000
32 1.1775 0.00000
33 1.2161 0.00000
34 1.3621 0.00000
35 1.5757 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1724 2.00000
2 -23.7239 2.00000
3 -23.3457 2.00000
4 -22.3457 2.00000
5 -14.1526 2.00000
6 -13.1123 2.00000
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12 -9.2014 2.00000
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19 -7.3358 2.00000
20 -6.9193 2.00000
21 -6.8175 2.00000
22 -6.2671 2.00000
23 -6.0672 2.00000
24 -5.9105 2.00049
25 -5.5138 1.99847
26 -1.4257 -0.00000
27 0.0808 0.00000
28 0.4566 0.00000
29 0.6246 0.00000
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31 0.9494 0.00000
32 1.0770 0.00000
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35 1.4670 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1725 2.00000
2 -23.7239 2.00000
3 -23.3457 2.00000
4 -22.3457 2.00000
5 -14.1538 2.00000
6 -13.1117 2.00000
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10 -9.9078 2.00000
11 -9.3024 2.00000
12 -9.1887 2.00000
13 -9.1395 2.00000
14 -8.7913 2.00000
15 -8.4217 2.00000
16 -8.0619 2.00000
17 -8.0102 2.00000
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20 -6.9195 2.00000
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22 -6.2612 2.00000
23 -6.0741 2.00000
24 -5.8953 2.00072
25 -5.5168 2.00490
26 -1.4405 -0.00000
27 0.1049 0.00000
28 0.5250 0.00000
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30 0.7931 0.00000
31 0.9948 0.00000
32 1.1138 0.00000
33 1.2918 0.00000
34 1.3767 0.00000
35 1.4724 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1721 2.00000
2 -23.7235 2.00000
3 -23.3453 2.00000
4 -22.3454 2.00000
5 -14.1525 2.00000
6 -13.1121 2.00000
7 -12.6652 2.00000
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10 -9.9007 2.00000
11 -9.3085 2.00000
12 -9.2013 2.00000
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14 -8.7982 2.00000
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20 -6.9190 2.00000
21 -6.8182 2.00000
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23 -6.0671 2.00000
24 -5.9099 2.00050
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26 -1.4230 -0.00000
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31 1.0672 0.00000
32 1.1742 0.00000
33 1.1956 0.00000
34 1.3237 0.00000
35 1.5752 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
13.671 -16.750 -0.046 -0.022 0.000 0.057 0.027 -0.001
-16.750 20.552 0.058 0.027 -0.001 -0.073 -0.035 0.001
-0.046 0.058 -10.241 0.012 -0.038 12.649 -0.016 0.051
-0.022 0.027 0.012 -10.243 0.061 -0.016 12.652 -0.081
0.000 -0.001 -0.038 0.061 -10.333 0.051 -0.081 12.772
0.057 -0.073 12.649 -0.016 0.051 -15.543 0.021 -0.068
0.027 -0.035 -0.016 12.652 -0.081 0.021 -15.546 0.109
-0.001 0.001 0.051 -0.081 12.772 -0.068 0.109 -15.708
total augmentation occupancy for first ion, spin component: 1
2.999 0.567 0.158 0.071 -0.000 0.064 0.029 -0.000
0.567 0.139 0.148 0.070 -0.002 0.029 0.014 -0.000
0.158 0.148 2.264 -0.023 0.072 0.280 -0.016 0.051
0.071 0.070 -0.023 2.285 -0.117 -0.016 0.286 -0.084
-0.000 -0.002 0.072 -0.117 2.445 0.051 -0.084 0.406
0.064 0.029 0.280 -0.016 0.051 0.039 -0.005 0.015
0.029 0.014 -0.016 0.286 -0.084 -0.005 0.042 -0.023
-0.000 -0.000 0.051 -0.084 0.406 0.015 -0.023 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 -32.09027 1222.01589 -175.88398 -89.61396 -61.40719 -698.00850
Hartree 721.51804 1648.94364 618.56939 -58.97071 -43.38180 -468.49264
E(xc) -203.36268 -202.63619 -203.52162 -0.21457 -0.23008 -0.67018
Local -1270.28721 -3427.04992 -1028.23700 144.25853 102.41714 1147.04954
n-local 11.49423 13.80537 16.37887 1.25772 1.41786 -0.04779
augment 7.63447 6.70082 7.26496 0.10737 -0.21799 0.85329
Kinetic 748.63340 729.13313 749.75475 3.00590 0.13899 24.62291
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9269692 -1.5542034 -8.1415725 -0.1697227 -1.2630739 5.3066272
in kB -14.3025877 -2.4901095 -13.0442429 -0.2719258 -2.0236683 8.5021578
external PRESSURE = -9.9456467 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.189E+03 0.656E+02 0.319E+02 -.208E+03 -.744E+02 -.265E+00 0.187E+02 0.893E+01 -.195E-03 0.169E-03 0.445E-03
-.937E+02 -.365E+02 0.157E+03 0.945E+02 0.351E+02 -.175E+03 -.101E+01 0.985E+00 0.185E+02 0.716E-04 0.216E-03 -.327E-03
0.489E+02 0.641E+02 -.170E+03 -.402E+02 -.685E+02 0.185E+03 -.844E+01 0.328E+01 -.158E+02 -.485E-03 -.147E-04 -.204E-03
0.677E+02 -.143E+03 0.135E+01 -.695E+02 0.160E+03 -.119E+02 0.310E+01 -.186E+02 0.961E+01 -.102E-03 0.587E-03 0.146E-03
0.117E+03 0.138E+03 -.143E+02 -.119E+03 -.140E+03 0.144E+02 0.274E+01 0.206E+01 -.427E-01 -.727E-03 -.374E-03 0.302E-03
-.170E+03 0.629E+02 0.382E+02 0.173E+03 -.657E+02 -.366E+02 -.303E+01 0.288E+01 -.161E+01 0.450E-03 0.786E-03 -.193E-03
0.108E+03 -.806E+02 -.135E+03 -.108E+03 0.789E+02 0.138E+03 0.240E+00 0.169E+01 -.246E+01 -.119E-03 0.610E-03 -.874E-04
-.255E+02 -.141E+03 0.531E+02 0.390E+02 0.142E+03 -.539E+02 -.142E+02 -.194E+01 0.223E+01 -.836E-04 -.311E-03 0.136E-03
0.102E+02 0.410E+02 -.287E+02 -.102E+02 -.434E+02 0.305E+02 0.153E-01 0.254E+01 -.186E+01 -.842E-04 -.525E-04 0.130E-04
0.450E+02 0.149E+02 0.268E+02 -.473E+02 -.148E+02 -.286E+02 0.238E+01 -.290E-01 0.196E+01 -.394E-04 -.371E-04 0.745E-04
-.318E+02 0.256E+02 0.353E+02 0.330E+02 -.268E+02 -.374E+02 -.137E+01 0.163E+01 0.225E+01 0.485E-04 0.116E-04 -.860E-05
-.443E+02 0.519E+01 -.290E+02 0.461E+02 -.486E+01 0.311E+02 -.194E+01 -.230E+00 -.238E+01 0.477E-04 0.400E-04 0.265E-04
0.488E+02 -.649E+01 -.168E+02 -.510E+02 0.674E+01 0.167E+02 0.280E+01 0.261E+00 -.441E+00 -.270E-04 0.309E-04 0.402E-04
-.504E+01 -.166E+02 -.491E+02 0.607E+01 0.174E+02 0.513E+02 -.101E+01 -.500E+00 -.273E+01 -.380E-04 0.622E-04 -.102E-04
0.932E+01 -.337E+02 0.342E+02 -.806E+01 0.376E+02 -.417E+02 -.796E+00 -.224E+01 0.500E+01 -.222E-04 -.157E-04 0.119E-03
-.130E+02 -.282E+02 0.404E+02 0.127E+02 0.294E+02 -.424E+02 -.816E+00 -.113E+01 0.257E+01 -.694E-06 -.144E-04 0.168E-04
-.382E+02 -.307E+02 -.220E+02 0.405E+02 0.323E+02 0.246E+02 -.198E+01 -.134E+01 -.237E+01 -.508E-04 -.132E-04 0.131E-04
0.205E+02 -.348E+02 -.420E+01 -.223E+02 0.323E+02 0.111E+02 0.136E+01 0.213E+01 -.528E+01 -.591E-06 -.308E-04 0.714E-04
-----------------------------------------------------------------------------------------------
0.222E+02 -.101E+02 -.161E+02 0.391E-13 -.497E-13 0.728E-13 -.222E+02 0.101E+02 0.161E+02 -.136E-02 0.165E-02 0.574E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69445 2.26375 4.82000 -0.098048 0.064743 0.108345
5.49940 4.68348 3.90399 -0.136166 -0.383513 0.376719
3.31657 3.66931 6.68897 0.209151 -1.214112 -0.441816
3.48013 6.14504 5.62742 1.316224 -1.155207 -0.922945
3.31360 2.32163 5.73582 0.097893 0.225261 0.073195
6.00207 3.15621 4.38650 -0.104755 0.044844 0.092479
2.87170 5.23172 6.87125 -0.063770 -0.035874 0.359997
5.03149 6.20978 4.31798 -0.704300 -0.681316 1.464046
3.30297 1.11329 6.61707 -0.011224 0.146512 -0.105745
2.15092 2.33938 4.78461 0.125159 0.003316 0.169079
6.67019 2.39470 3.26932 -0.218303 0.452068 0.127804
6.94947 3.28819 5.54927 -0.183353 0.099710 -0.201766
1.34445 5.14741 7.05347 0.588056 0.510587 -0.527404
3.40723 5.54374 8.25917 0.019146 0.350822 -0.545761
3.47352 7.91518 4.24918 0.461014 1.650955 -2.495877
5.34858 6.85650 2.96050 -1.121621 0.020769 0.627598
5.90648 6.79956 5.32709 0.295102 0.250097 0.234610
3.33764 7.64630 4.88898 -0.470206 -0.349662 1.607442
-----------------------------------------------------------------------------------
total drift: 0.012958 0.035569 -0.010971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8837399482 eV
energy without entropy= -88.8955987201 energy(sigma->0) = -88.88769287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.967 0.005 4.209
2 1.238 2.951 0.005 4.194
3 1.237 2.975 0.005 4.217
4 1.252 2.866 0.004 4.122
5 0.670 0.942 0.294 1.906
6 0.669 0.932 0.287 1.888
7 0.668 0.934 0.299 1.901
8 0.678 0.836 0.212 1.725
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.146 0.001 0.000 0.147
14 0.149 0.001 0.000 0.150
15 0.174 0.002 0.000 0.176
16 0.142 0.001 0.000 0.143
17 0.154 0.001 0.000 0.155
18 0.159 0.002 0.000 0.161
--------------------------------------------------
tot 9.17 15.41 1.11 25.69
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.924
User time (sec): 160.008
System time (sec): 0.916
Elapsed time (sec): 161.113
Maximum memory used (kb): 887180.
Average memory used (kb): N/A
Minor page faults: 178159
Major page faults: 0
Voluntary context switches: 6384