iterations/neb0_image03_iter195_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 05:35:27
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 0.459 0.263 0.493- 6 1.64 5 1.64
2 0.531 0.493 0.371- 6 1.64 8 1.66
3 0.307 0.350 0.699- 5 1.64 7 1.64
4 0.323 0.611 0.623- 18 0.98 7 1.66
5 0.324 0.237 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.261 0.504 0.733- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.560 0.656 0.363- 15 1.49 17 1.49 16 1.50 2 1.66
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.49
11 0.641 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.112 0.514 0.731- 7 1.49
14 0.318 0.537 0.866- 7 1.48
15 0.433 0.726 0.326- 8 1.49
16 0.662 0.682 0.257- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.259 0.652 0.562- 4 0.98
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)
0.458787780 0.263009100 0.492867370
0.530548520 0.493493430 0.371279700
0.307279840 0.350256900 0.699153320
0.322509120 0.610658370 0.622924200
0.324117410 0.236794390 0.582417670
0.582908380 0.350128460 0.431153170
0.260548780 0.503948680 0.733384750
0.559951310 0.656303200 0.363383020
0.339062910 0.105310400 0.648795220
0.206457840 0.239650790 0.491749330
0.640572520 0.269776430 0.319262720
0.683851040 0.375302360 0.539294250
0.112076700 0.513927960 0.731188660
0.318165580 0.536635270 0.865549290
0.433382400 0.725526580 0.326060750
0.661612700 0.681637540 0.256672390
0.609380230 0.707981280 0.494367110
0.258873160 0.652176920 0.561554860
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)
0.45878778 0.26300910 0.49286737
0.53054852 0.49349343 0.37127970
0.30727984 0.35025690 0.69915332
0.32250912 0.61065837 0.62292420
0.32411741 0.23679439 0.58241767
0.58290838 0.35012846 0.43115317
0.26054878 0.50394868 0.73338475
0.55995131 0.65630320 0.36338302
0.33906291 0.10531040 0.64879522
0.20645784 0.23965079 0.49174933
0.64057252 0.26977643 0.31926272
0.68385104 0.37530236 0.53929425
0.11207670 0.51392796 0.73118866
0.31816558 0.53663527 0.86554929
0.43338240 0.72552658 0.32606075
0.66161270 0.68163754 0.25667239
0.60938023 0.70798128 0.49436711
0.25887316 0.65217692 0.56155486
position of ions in cartesian coordinates (Angst):
4.58787780 2.63009100 4.92867370
5.30548520 4.93493430 3.71279700
3.07279840 3.50256900 6.99153320
3.22509120 6.10658370 6.22924200
3.24117410 2.36794390 5.82417670
5.82908380 3.50128460 4.31153170
2.60548780 5.03948680 7.33384750
5.59951310 6.56303200 3.63383020
3.39062910 1.05310400 6.48795220
2.06457840 2.39650790 4.91749330
6.40572520 2.69776430 3.19262720
6.83851040 3.75302360 5.39294250
1.12076700 5.13927960 7.31188660
3.18165580 5.36635270 8.65549290
4.33382400 7.25526580 3.26060750
6.61612700 6.81637540 2.56672390
6.09380230 7.07981280 4.94367110
2.58873160 6.52176920 5.61554860
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4067 (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) : 0.3640075E+03 (-0.1432297E+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 = 872.94844986
-Hartree energ DENC = -2667.70271832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80234790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00110889
eigenvalues EBANDS = -273.76432955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.00745900 eV
energy without entropy = 364.00856788 energy(sigma->0) = 364.00782863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3639874E+03 (-0.3538966E+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 = 872.94844986
-Hartree energ DENC = -2667.70271832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80234790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00255376
eigenvalues EBANDS = -637.75537618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.02007501 eV
energy without entropy = 0.01752126 energy(sigma->0) = 0.01922376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9611105E+02 (-0.9580297E+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 = 872.94844986
-Hartree energ DENC = -2667.70271832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80234790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02206726
eigenvalues EBANDS = -733.88594122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09097653 eV
energy without entropy = -96.11304379 energy(sigma->0) = -96.09833228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4181700E+01 (-0.4170282E+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 = 872.94844986
-Hartree energ DENC = -2667.70271832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80234790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02587977
eigenvalues EBANDS = -738.07145330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27267609 eV
energy without entropy = -100.29855586 energy(sigma->0) = -100.28130268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8238692E-01 (-0.8234920E-01)
number of electron 50.0000124 magnetization
augmentation part 2.6706837 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2667.70271832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80234790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02550841
eigenvalues EBANDS = -738.15346886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35506302 eV
energy without entropy = -100.38057143 energy(sigma->0) = -100.36356582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8628109E+01 (-0.3100893E+01)
number of electron 50.0000106 magnetization
augmentation part 2.1093468 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2771.22367514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55394532
PAW double counting = 3106.62492045 -3045.03880023
entropy T*S EENTRO = 0.02807740
eigenvalues EBANDS = -631.25502250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72695365 eV
energy without entropy = -91.75503105 energy(sigma->0) = -91.73631278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8421815E+00 (-0.1824939E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0221202 magnetization
Broyden mixing:
rms(total) = 0.48397E+00 rms(broyden)= 0.48390E+00
rms(prec ) = 0.59292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1374 1.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2798.05013474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66227016
PAW double counting = 4736.19321989 -4674.71887635
entropy T*S EENTRO = 0.02779805
eigenvalues EBANDS = -605.58265023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88477216 eV
energy without entropy = -90.91257021 energy(sigma->0) = -90.89403818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3971893E+00 (-0.5644833E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0447500 magnetization
Broyden mixing:
rms(total) = 0.16891E+00 rms(broyden)= 0.16890E+00
rms(prec ) = 0.23396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.1829 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2813.51332125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91188169
PAW double counting = 5452.80695288 -5391.33587845
entropy T*S EENTRO = 0.02515002
eigenvalues EBANDS = -590.96596877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48758284 eV
energy without entropy = -90.51273286 energy(sigma->0) = -90.49596618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9669528E-01 (-0.1297247E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0481341 magnetization
Broyden mixing:
rms(total) = 0.44495E-01 rms(broyden)= 0.44473E-01
rms(prec ) = 0.91641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.3818 1.1105 1.1105 1.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2829.69358456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93612243
PAW double counting = 5750.28866151 -5688.87216694
entropy T*S EENTRO = 0.02266672
eigenvalues EBANDS = -575.65618779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39088756 eV
energy without entropy = -90.41355428 energy(sigma->0) = -90.39844313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8147321E-02 (-0.5349985E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0379415 magnetization
Broyden mixing:
rms(total) = 0.35418E-01 rms(broyden)= 0.35402E-01
rms(prec ) = 0.62095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
2.1000 2.1000 0.9401 1.1395 1.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2838.10989198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29534740
PAW double counting = 5789.23985264 -5727.83747296
entropy T*S EENTRO = 0.02034498
eigenvalues EBANDS = -567.57452138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38274024 eV
energy without entropy = -90.40308522 energy(sigma->0) = -90.38952190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4076058E-02 (-0.1268977E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0434665 magnetization
Broyden mixing:
rms(total) = 0.13338E-01 rms(broyden)= 0.13328E-01
rms(prec ) = 0.36771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.6061 2.1127 1.0593 1.0593 1.1276 1.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2839.02230842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22389931
PAW double counting = 5729.61012290 -5668.16996973
entropy T*S EENTRO = 0.02044732
eigenvalues EBANDS = -566.63260873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38681630 eV
energy without entropy = -90.40726361 energy(sigma->0) = -90.39363207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2175280E-02 (-0.5837861E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0432536 magnetization
Broyden mixing:
rms(total) = 0.13261E-01 rms(broyden)= 0.13257E-01
rms(prec ) = 0.25763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.6897 2.6897 0.9352 1.1686 1.1686 1.0614 1.0614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2842.53737991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34512793
PAW double counting = 5739.19411067 -5677.74940832
entropy T*S EENTRO = 0.01939429
eigenvalues EBANDS = -563.24443730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38899157 eV
energy without entropy = -90.40838587 energy(sigma->0) = -90.39545634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3515681E-02 (-0.3331083E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0416137 magnetization
Broyden mixing:
rms(total) = 0.82070E-02 rms(broyden)= 0.82010E-02
rms(prec ) = 0.15860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
3.1482 2.4089 1.9046 0.9415 1.1236 1.1236 1.0349 1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2843.93939919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35149174
PAW double counting = 5725.68818927 -5664.23724979
entropy T*S EENTRO = 0.01793785
eigenvalues EBANDS = -561.85707820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39250726 eV
energy without entropy = -90.41044511 energy(sigma->0) = -90.39848654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3770262E-02 (-0.1597894E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0409353 magnetization
Broyden mixing:
rms(total) = 0.70926E-02 rms(broyden)= 0.70898E-02
rms(prec ) = 0.10958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6853
4.1830 2.4299 2.3165 1.1736 1.1736 1.0194 0.9120 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.14318784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38158287
PAW double counting = 5734.55193576 -5673.09755022
entropy T*S EENTRO = 0.01707731
eigenvalues EBANDS = -560.68973646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39627752 eV
energy without entropy = -90.41335483 energy(sigma->0) = -90.40196995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1716061E-02 (-0.2694785E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0410668 magnetization
Broyden mixing:
rms(total) = 0.41475E-02 rms(broyden)= 0.41471E-02
rms(prec ) = 0.69583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
5.1935 2.7390 2.3875 1.0953 1.0953 1.2239 1.2239 0.9309 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.51974435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38299807
PAW double counting = 5730.17300941 -5668.71900904
entropy T*S EENTRO = 0.01690868
eigenvalues EBANDS = -560.31575740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39799358 eV
energy without entropy = -90.41490226 energy(sigma->0) = -90.40362981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2155371E-02 (-0.7570341E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0418093 magnetization
Broyden mixing:
rms(total) = 0.32645E-02 rms(broyden)= 0.32610E-02
rms(prec ) = 0.47265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
5.8626 2.7966 2.4020 1.0836 1.0836 1.3515 1.1904 1.1904 1.0799 0.9455
0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.53918802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37178756
PAW double counting = 5729.53580660 -5668.08133854
entropy T*S EENTRO = 0.01695605
eigenvalues EBANDS = -560.28777365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40014895 eV
energy without entropy = -90.41710500 energy(sigma->0) = -90.40580097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4857530E-03 (-0.6352669E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0418257 magnetization
Broyden mixing:
rms(total) = 0.25982E-02 rms(broyden)= 0.25980E-02
rms(prec ) = 0.36698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7833
6.0349 2.7937 2.4496 1.2094 1.2094 1.2350 1.2350 1.2548 1.2548 0.9579
0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.54601850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37052798
PAW double counting = 5729.59213689 -5668.13788100
entropy T*S EENTRO = 0.01680280
eigenvalues EBANDS = -560.27980393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40063470 eV
energy without entropy = -90.41743751 energy(sigma->0) = -90.40623564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.6404350E-03 (-0.3493470E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0414017 magnetization
Broyden mixing:
rms(total) = 0.21081E-02 rms(broyden)= 0.21051E-02
rms(prec ) = 0.28506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
6.6604 3.2734 2.4664 2.1581 1.1428 1.1428 1.1357 1.1357 0.9226 1.0091
1.0091 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.55488417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36939996
PAW double counting = 5730.74736882 -5669.29335961
entropy T*S EENTRO = 0.01650075
eigenvalues EBANDS = -560.26990194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40127514 eV
energy without entropy = -90.41777588 energy(sigma->0) = -90.40677539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1789166E-03 (-0.6313931E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0415195 magnetization
Broyden mixing:
rms(total) = 0.93027E-03 rms(broyden)= 0.93005E-03
rms(prec ) = 0.12982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
7.3190 3.8220 2.5962 2.3079 1.0784 1.0784 1.3398 1.1305 1.1305 0.9974
0.9974 0.9729 0.9257 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.51530172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36653346
PAW double counting = 5730.23765134 -5668.78359342
entropy T*S EENTRO = 0.01658067
eigenvalues EBANDS = -560.30692545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40145406 eV
energy without entropy = -90.41803473 energy(sigma->0) = -90.40698095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.1108144E-03 (-0.2822486E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0415557 magnetization
Broyden mixing:
rms(total) = 0.33474E-03 rms(broyden)= 0.33393E-03
rms(prec ) = 0.57469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
7.5000 4.2250 2.6285 2.3283 1.6249 1.0836 1.0836 0.9789 0.9789 1.1633
1.1633 1.0180 0.9008 0.9008 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.51505178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36658254
PAW double counting = 5730.64140782 -5669.18729461
entropy T*S EENTRO = 0.01656751
eigenvalues EBANDS = -560.30737740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40156487 eV
energy without entropy = -90.41813238 energy(sigma->0) = -90.40708737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5833629E-04 (-0.6491282E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0415527 magnetization
Broyden mixing:
rms(total) = 0.19529E-03 rms(broyden)= 0.19505E-03
rms(prec ) = 0.35857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9775
7.9146 4.6776 2.7531 2.5090 2.1947 1.0773 1.0773 1.3997 1.0091 1.0091
1.1433 1.1433 0.9832 0.9832 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.51127343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36669847
PAW double counting = 5730.45978987 -5669.00571829
entropy T*S EENTRO = 0.01655520
eigenvalues EBANDS = -560.31127609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40162321 eV
energy without entropy = -90.41817841 energy(sigma->0) = -90.40714161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3786102E-04 (-0.7576043E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0415824 magnetization
Broyden mixing:
rms(total) = 0.22919E-03 rms(broyden)= 0.22906E-03
rms(prec ) = 0.32685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
8.0085 4.9262 2.8998 2.4729 2.2590 1.0872 1.0872 1.3857 1.0151 1.0151
1.1669 1.1669 1.0178 1.0178 0.8801 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.49995570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36642315
PAW double counting = 5730.13606366 -5668.68193147
entropy T*S EENTRO = 0.01652301
eigenvalues EBANDS = -560.32238476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40166107 eV
energy without entropy = -90.41818407 energy(sigma->0) = -90.40716874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5859355E-05 (-0.1932269E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0415824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.94844986
-Hartree energ DENC = -2845.49966711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36645552
PAW double counting = 5730.16510569 -5668.71097295
entropy T*S EENTRO = 0.01650140
eigenvalues EBANDS = -560.32269053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40166693 eV
energy without entropy = -90.41816833 energy(sigma->0) = -90.40716739
--------------------------------------------------------------------------------------------------------
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 -79.6114 2 -79.5461 3 -79.6342 4 -79.6933 5 -93.0388
6 -93.0364 7 -92.9955 8 -92.6718 9 -39.6044 10 -39.6001
11 -39.5176 12 -39.5295 13 -39.6916 14 -39.6302 15 -39.6789
16 -39.5680 17 -39.5945 18 -43.9774
E-fermi : -5.7153 XC(G=0): -2.6627 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2271 2.00000
2 -23.9323 2.00000
3 -23.6077 2.00000
4 -23.2732 2.00000
5 -14.0507 2.00000
6 -13.3016 2.00000
7 -12.4916 2.00000
8 -11.5167 2.00000
9 -10.4381 2.00000
10 -9.9171 2.00000
11 -9.3807 2.00000
12 -9.1752 2.00000
13 -8.9971 2.00000
14 -8.7359 2.00000
15 -8.2017 2.00000
16 -8.0569 2.00000
17 -7.8118 2.00000
18 -7.5630 2.00000
19 -7.2371 2.00000
20 -6.8723 2.00000
21 -6.6678 2.00000
22 -6.3754 2.00003
23 -6.3304 2.00012
24 -6.1122 2.01681
25 -5.8754 1.98030
26 -0.1074 0.00000
27 0.1994 0.00000
28 0.5871 0.00000
29 0.6610 0.00000
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31 1.1346 0.00000
32 1.4613 0.00000
33 1.5280 0.00000
34 1.6559 0.00000
35 1.6685 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2276 2.00000
2 -23.9329 2.00000
3 -23.6082 2.00000
4 -23.2736 2.00000
5 -14.0510 2.00000
6 -13.3020 2.00000
7 -12.4920 2.00000
8 -11.5172 2.00000
9 -10.4368 2.00000
10 -9.9184 2.00000
11 -9.3825 2.00000
12 -9.1750 2.00000
13 -8.9963 2.00000
14 -8.7368 2.00000
15 -8.2024 2.00000
16 -8.0572 2.00000
17 -7.8126 2.00000
18 -7.5630 2.00000
19 -7.2388 2.00000
20 -6.8736 2.00000
21 -6.6685 2.00000
22 -6.3774 2.00003
23 -6.3316 2.00012
24 -6.1084 2.01783
25 -5.8803 1.99238
26 0.0219 0.00000
27 0.2732 0.00000
28 0.5192 0.00000
29 0.6191 0.00000
30 0.7426 0.00000
31 0.9611 0.00000
32 1.2730 0.00000
33 1.4503 0.00000
34 1.6709 0.00000
35 1.7609 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2277 2.00000
2 -23.9330 2.00000
3 -23.6082 2.00000
4 -23.2736 2.00000
5 -14.0506 2.00000
6 -13.3019 2.00000
7 -12.4930 2.00000
8 -11.5172 2.00000
9 -10.4353 2.00000
10 -9.9183 2.00000
11 -9.3836 2.00000
12 -9.1775 2.00000
13 -8.9953 2.00000
14 -8.7338 2.00000
15 -8.2024 2.00000
16 -8.0606 2.00000
17 -7.8143 2.00000
18 -7.5650 2.00000
19 -7.2364 2.00000
20 -6.8756 2.00000
21 -6.6664 2.00000
22 -6.3766 2.00003
23 -6.3263 2.00014
24 -6.1151 2.01602
25 -5.8730 1.97424
26 -0.0772 0.00000
27 0.2628 0.00000
28 0.5078 0.00000
29 0.6750 0.00000
30 0.9171 0.00000
31 1.0476 0.00000
32 1.1141 0.00000
33 1.5729 0.00000
34 1.6080 0.00000
35 1.6886 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2277 2.00000
2 -23.9329 2.00000
3 -23.6082 2.00000
4 -23.2735 2.00000
5 -14.0511 2.00000
6 -13.3017 2.00000
7 -12.4922 2.00000
8 -11.5172 2.00000
9 -10.4380 2.00000
10 -9.9176 2.00000
11 -9.3816 2.00000
12 -9.1764 2.00000
13 -8.9957 2.00000
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15 -8.1999 2.00000
16 -8.0589 2.00000
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19 -7.2395 2.00000
20 -6.8724 2.00000
21 -6.6670 2.00000
22 -6.3762 2.00003
23 -6.3315 2.00012
24 -6.1133 2.01651
25 -5.8760 1.98204
26 -0.0715 0.00000
27 0.2204 0.00000
28 0.5348 0.00000
29 0.7028 0.00000
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31 1.0870 0.00000
32 1.2871 0.00000
33 1.4969 0.00000
34 1.5191 0.00000
35 1.7518 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2276 2.00000
2 -23.9329 2.00000
3 -23.6081 2.00000
4 -23.2736 2.00000
5 -14.0506 2.00000
6 -13.3018 2.00000
7 -12.4930 2.00000
8 -11.5175 2.00000
9 -10.4338 2.00000
10 -9.9191 2.00000
11 -9.3851 2.00000
12 -9.1768 2.00000
13 -8.9940 2.00000
14 -8.7343 2.00000
15 -8.2026 2.00000
16 -8.0605 2.00000
17 -7.8145 2.00000
18 -7.5643 2.00000
19 -7.2373 2.00000
20 -6.8761 2.00000
21 -6.6661 2.00000
22 -6.3774 2.00003
23 -6.3272 2.00013
24 -6.1105 2.01725
25 -5.8772 1.98490
26 0.0385 0.00000
27 0.3065 0.00000
28 0.5437 0.00000
29 0.6447 0.00000
30 0.8205 0.00000
31 1.0187 0.00000
32 1.1810 0.00000
33 1.3532 0.00000
34 1.4609 0.00000
35 1.6764 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2276 2.00000
2 -23.9328 2.00000
3 -23.6082 2.00000
4 -23.2736 2.00000
5 -14.0507 2.00000
6 -13.3016 2.00000
7 -12.4932 2.00000
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13 -8.9931 2.00000
14 -8.7354 2.00000
15 -8.2000 2.00000
16 -8.0621 2.00000
17 -7.8139 2.00000
18 -7.5654 2.00000
19 -7.2380 2.00000
20 -6.8749 2.00000
21 -6.6649 2.00000
22 -6.3768 2.00003
23 -6.3269 2.00013
24 -6.1155 2.01594
25 -5.8729 1.97382
26 -0.0714 0.00000
27 0.2691 0.00000
28 0.5891 0.00000
29 0.7019 0.00000
30 0.8418 0.00000
31 1.0541 0.00000
32 1.2674 0.00000
33 1.3750 0.00000
34 1.5425 0.00000
35 1.6508 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2276 2.00000
2 -23.9329 2.00000
3 -23.6081 2.00000
4 -23.2736 2.00000
5 -14.0511 2.00000
6 -13.3017 2.00000
7 -12.4923 2.00000
8 -11.5172 2.00000
9 -10.4365 2.00000
10 -9.9184 2.00000
11 -9.3829 2.00000
12 -9.1757 2.00000
13 -8.9945 2.00000
14 -8.7382 2.00000
15 -8.2000 2.00000
16 -8.0588 2.00000
17 -7.8123 2.00000
18 -7.5633 2.00000
19 -7.2404 2.00000
20 -6.8729 2.00000
21 -6.6672 2.00000
22 -6.3775 2.00003
23 -6.3322 2.00012
24 -6.1086 2.01779
25 -5.8803 1.99235
26 0.0212 0.00000
27 0.2813 0.00000
28 0.5812 0.00000
29 0.6541 0.00000
30 0.8080 0.00000
31 1.0324 0.00000
32 1.2397 0.00000
33 1.3728 0.00000
34 1.4780 0.00000
35 1.6914 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2271 2.00000
2 -23.9325 2.00000
3 -23.6078 2.00000
4 -23.2732 2.00000
5 -14.0506 2.00000
6 -13.3013 2.00000
7 -12.4930 2.00000
8 -11.5170 2.00000
9 -10.4331 2.00000
10 -9.9190 2.00000
11 -9.3851 2.00000
12 -9.1772 2.00000
13 -8.9917 2.00000
14 -8.7353 2.00000
15 -8.1996 2.00000
16 -8.0615 2.00000
17 -7.8139 2.00000
18 -7.5640 2.00000
19 -7.2385 2.00000
20 -6.8748 2.00000
21 -6.6642 2.00000
22 -6.3771 2.00003
23 -6.3272 2.00013
24 -6.1103 2.01732
25 -5.8765 1.98326
26 0.0308 0.00000
27 0.3072 0.00000
28 0.5725 0.00000
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30 0.9153 0.00000
31 1.0878 0.00000
32 1.2085 0.00000
33 1.3630 0.00000
34 1.4076 0.00000
35 1.6771 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
13.670 -16.749 -0.030 -0.014 0.005 0.038 0.017 -0.006
-16.749 20.551 0.038 0.017 -0.007 -0.048 -0.022 0.008
-0.030 0.038 -10.232 0.026 -0.049 12.637 -0.035 0.066
-0.014 0.017 0.026 -10.242 0.068 -0.035 12.649 -0.090
0.005 -0.007 -0.049 0.068 -10.317 0.066 -0.090 12.750
0.038 -0.048 12.637 -0.035 0.066 -15.524 0.047 -0.088
0.017 -0.022 -0.035 12.649 -0.090 0.047 -15.541 0.121
-0.006 0.008 0.066 -0.090 12.750 -0.088 0.121 -15.677
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.104 0.047 -0.018 0.042 0.019 -0.007
0.582 0.140 0.097 0.044 -0.016 0.018 0.009 -0.003
0.104 0.097 2.280 -0.054 0.098 0.284 -0.036 0.067
0.047 0.044 -0.054 2.310 -0.136 -0.036 0.299 -0.093
-0.018 -0.016 0.098 -0.136 2.453 0.067 -0.093 0.400
0.042 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.019 0.009 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.093 0.400 0.019 -0.026 0.074
------------------------ 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 -87.35806 913.55344 46.75099 34.90897 -147.93655 -610.10155
Hartree 672.27825 1363.70929 809.51720 18.90035 -72.65314 -455.76488
E(xc) -204.20172 -203.56917 -204.28405 0.02034 -0.25049 -0.23590
Local -1167.44077 -2835.42419 -1441.51858 -55.91197 207.87262 1061.48039
n-local 15.69311 16.71063 17.12953 -0.51114 -0.27724 0.73275
augment 7.53236 6.74380 7.48699 0.27104 0.69320 -0.15698
Kinetic 752.84813 727.70176 754.30302 2.32369 12.63685 3.88425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1156535 -3.0413770 -3.0818421 0.0012855 0.0852526 -0.1619196
in kB -4.9918294 -4.8728253 -4.9376575 0.0020595 0.1365899 -0.2594239
external PRESSURE = -4.9341040 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
-----------------------------------------------------------------------------------------------
-.407E+02 0.157E+03 0.533E+02 0.428E+02 -.170E+03 -.589E+02 -.208E+01 0.123E+02 0.548E+01 -.481E-03 0.589E-04 0.541E-03
-.150E+02 -.415E+02 0.130E+03 -.958E+00 0.383E+02 -.140E+03 0.160E+02 0.335E+01 0.104E+02 -.249E-03 0.548E-03 0.393E-03
0.482E+02 0.830E+02 -.160E+03 -.420E+02 -.905E+02 0.176E+03 -.629E+01 0.759E+01 -.165E+02 -.598E-03 0.474E-03 0.105E-02
-.124E+02 -.163E+03 -.979E+01 0.499E+02 0.167E+03 0.137E+02 -.378E+02 -.402E+01 -.418E+01 -.836E-03 0.556E-03 0.106E-02
0.980E+02 0.146E+03 0.632E+01 -.100E+03 -.149E+03 -.671E+01 0.260E+01 0.251E+01 0.252E+00 -.351E-03 0.429E-04 0.482E-03
-.157E+03 0.642E+02 0.329E+02 0.160E+03 -.649E+02 -.331E+02 -.370E+01 0.646E+00 0.227E+00 -.147E-03 -.406E-03 0.492E-03
0.983E+02 -.539E+02 -.136E+03 -.100E+03 0.557E+02 0.138E+03 0.210E+01 -.190E+01 -.198E+01 -.486E-03 0.406E-03 0.553E-03
-.496E+02 -.141E+03 0.469E+02 0.506E+02 0.144E+03 -.470E+02 -.100E+01 -.354E+01 0.104E+00 -.321E-03 0.709E-03 0.115E-03
0.408E+01 0.459E+02 -.206E+02 -.374E+01 -.489E+02 0.221E+02 -.339E+00 0.287E+01 -.145E+01 -.116E-03 -.873E-04 0.127E-03
0.442E+02 0.157E+02 0.275E+02 -.467E+02 -.156E+02 -.295E+02 0.250E+01 -.492E-01 0.194E+01 -.755E-04 0.455E-04 0.847E-04
-.293E+02 0.283E+02 0.356E+02 0.305E+02 -.300E+02 -.379E+02 -.120E+01 0.169E+01 0.236E+01 -.333E-04 0.160E-04 0.578E-05
-.446E+02 0.121E+01 -.267E+02 0.466E+02 -.728E+00 0.289E+02 -.207E+01 -.505E+00 -.223E+01 0.525E-04 0.463E-04 0.152E-03
0.497E+02 -.804E+01 -.128E+02 -.529E+02 0.821E+01 0.128E+02 0.313E+01 -.206E+00 0.257E-01 0.648E-04 0.676E-04 0.678E-04
-.660E+01 -.148E+02 -.474E+02 0.791E+01 0.155E+02 0.504E+02 -.127E+01 -.720E+00 -.290E+01 -.110E-03 0.476E-04 -.160E-04
0.239E+02 -.301E+02 0.206E+02 -.266E+02 0.315E+02 -.214E+02 0.262E+01 -.145E+01 0.795E+00 -.128E-03 0.218E-04 0.186E-04
-.293E+02 -.183E+02 0.301E+02 0.314E+02 0.189E+02 -.323E+02 -.208E+01 -.518E+00 0.221E+01 -.581E-04 -.306E-05 -.524E-04
-.240E+02 -.281E+02 -.239E+02 0.250E+02 0.291E+02 0.267E+02 -.995E+00 -.108E+01 -.275E+01 -.104E-03 0.159E-04 0.988E-04
0.665E+02 -.564E+02 0.571E+02 -.713E+02 0.598E+02 -.621E+02 0.510E+01 -.359E+01 0.519E+01 -.135E-03 0.371E-04 0.134E-03
-----------------------------------------------------------------------------------------------
0.248E+02 -.134E+02 0.302E+01 -.284E-13 -.711E-14 0.355E-13 -.248E+02 0.134E+02 -.303E+01 -.411E-02 0.260E-02 0.531E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58788 2.63009 4.92867 0.018855 0.025324 -0.047302
5.30549 4.93493 3.71280 0.031894 0.092166 -0.007459
3.07280 3.50257 6.99153 -0.051730 0.084975 0.123881
3.22509 6.10658 6.22924 -0.217385 0.245223 -0.250173
3.24117 2.36794 5.82418 0.147318 -0.032456 -0.135044
5.82908 3.50128 4.31153 0.093917 -0.070669 0.034840
2.60549 5.03949 7.33385 0.032753 -0.020010 -0.008326
5.59951 6.56303 3.63383 -0.007210 -0.154560 -0.013606
3.39063 1.05310 6.48795 -0.007498 -0.071233 0.050824
2.06458 2.39651 4.91749 -0.077219 0.010872 -0.050782
6.40573 2.69776 3.19263 -0.029790 0.065379 0.088263
6.83851 3.75302 5.39294 -0.092890 -0.018450 -0.099191
1.12077 5.13928 7.31189 -0.091380 -0.032663 0.020176
3.18166 5.36635 8.65549 0.029200 0.015786 0.084749
4.33382 7.25527 3.26061 -0.038303 -0.012486 0.020094
6.61613 6.81638 2.56672 -0.008091 0.026722 0.044056
6.09380 7.07981 4.94367 0.025370 -0.003787 -0.030941
2.58873 6.52177 5.61555 0.242189 -0.150134 0.175941
-----------------------------------------------------------------------------------
total drift: 0.014433 -0.014326 -0.006036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4016669262 eV
energy without entropy= -90.4181683257 energy(sigma->0) = -90.40716739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.220
2 1.234 2.970 0.005 4.210
3 1.237 2.977 0.005 4.218
4 1.245 2.942 0.010 4.197
5 0.671 0.962 0.313 1.946
6 0.668 0.954 0.310 1.931
7 0.676 0.966 0.301 1.942
8 0.687 0.973 0.200 1.860
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.650
User time (sec): 159.778
System time (sec): 0.872
Elapsed time (sec): 160.833
Maximum memory used (kb): 884244.
Average memory used (kb): N/A
Minor page faults: 185811
Major page faults: 0
Voluntary context switches: 3459