iterations/neb0_image06_iter286_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 09:51:15
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 0.468 0.260 0.487- 6 1.64 5 1.65
2 0.588 0.494 0.543- 6 1.65 8 1.66
3 0.242 0.353 0.630- 7 1.65 5 1.65
4 0.332 0.573 0.522- 7 1.63 8 1.76
5 0.322 0.228 0.557- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.607 0.345 0.475- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.270 0.513 0.661- 14 1.48 13 1.49 4 1.63 3 1.65
8 0.495 0.611 0.470- 16 1.47 17 1.52 2 1.66 4 1.76
9 0.343 0.131 0.666- 5 1.48
10 0.241 0.172 0.445- 5 1.49
11 0.636 0.367 0.330- 6 1.49
12 0.717 0.275 0.547- 6 1.49
13 0.145 0.573 0.717- 7 1.49
14 0.377 0.543 0.758- 7 1.48
15 0.410 0.775 0.478-
16 0.474 0.600 0.325- 8 1.47
17 0.598 0.722 0.469- 8 1.52
18 0.345 0.737 0.451-
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)
0.467666490 0.260442710 0.486972170
0.588286960 0.493923710 0.543169760
0.241726620 0.353281030 0.630024610
0.331978750 0.573129590 0.522422760
0.321555830 0.228288680 0.556953440
0.607461620 0.344937940 0.474629960
0.270316270 0.513011320 0.660995470
0.495287020 0.610816000 0.470190590
0.343134530 0.130576570 0.665941730
0.240654350 0.172115610 0.445439770
0.635746640 0.367247230 0.329959960
0.717148130 0.275005040 0.546773500
0.145357290 0.572893530 0.716575190
0.377337940 0.542692700 0.758197070
0.409627050 0.774893390 0.477817920
0.474172210 0.599999350 0.324723450
0.598059380 0.722478950 0.469361220
0.344569030 0.736784900 0.450909830
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)
0.46766649 0.26044271 0.48697217
0.58828696 0.49392371 0.54316976
0.24172662 0.35328103 0.63002461
0.33197875 0.57312959 0.52242276
0.32155583 0.22828868 0.55695344
0.60746162 0.34493794 0.47462996
0.27031627 0.51301132 0.66099547
0.49528702 0.61081600 0.47019059
0.34313453 0.13057657 0.66594173
0.24065435 0.17211561 0.44543977
0.63574664 0.36724723 0.32995996
0.71714813 0.27500504 0.54677350
0.14535729 0.57289353 0.71657519
0.37733794 0.54269270 0.75819707
0.40962705 0.77489339 0.47781792
0.47417221 0.59999935 0.32472345
0.59805938 0.72247895 0.46936122
0.34456903 0.73678490 0.45090983
position of ions in cartesian coordinates (Angst):
4.67666490 2.60442710 4.86972170
5.88286960 4.93923710 5.43169760
2.41726620 3.53281030 6.30024610
3.31978750 5.73129590 5.22422760
3.21555830 2.28288680 5.56953440
6.07461620 3.44937940 4.74629960
2.70316270 5.13011320 6.60995470
4.95287020 6.10816000 4.70190590
3.43134530 1.30576570 6.65941730
2.40654350 1.72115610 4.45439770
6.35746640 3.67247230 3.29959960
7.17148130 2.75005040 5.46773500
1.45357290 5.72893530 7.16575190
3.77337940 5.42692700 7.58197070
4.09627050 7.74893390 4.77817920
4.74172210 5.99999350 3.24723450
5.98059380 7.22478950 4.69361220
3.44569030 7.36784900 4.50909830
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
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) : 0.3753222E+03 (-0.1432847E+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 = 1192.39805187
-Hartree energ DENC = -2983.82330968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.80914261
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00230513
eigenvalues EBANDS = -266.78878497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.32222296 eV
energy without entropy = 375.31991783 energy(sigma->0) = 375.32145459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3691463E+03 (-0.3566354E+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 = 1192.39805187
-Hartree energ DENC = -2983.82330968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.80914261
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144969
eigenvalues EBANDS = -635.93427054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.17588195 eV
energy without entropy = 6.17443226 energy(sigma->0) = 6.17539872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1006218E+03 (-0.1002152E+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 = 1192.39805187
-Hartree energ DENC = -2983.82330968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.80914261
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02742626
eigenvalues EBANDS = -736.58209255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.44596349 eV
energy without entropy = -94.47338975 energy(sigma->0) = -94.45510558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4628742E+01 (-0.4610731E+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 = 1192.39805187
-Hartree energ DENC = -2983.82330968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.80914261
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02486872
eigenvalues EBANDS = -741.20827740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.07470589 eV
energy without entropy = -99.09957460 energy(sigma->0) = -99.08299546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9272997E-01 (-0.9267424E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6649172 magnetization
Broyden mixing:
rms(total) = 0.22270E+01 rms(broyden)= 0.22262E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -2983.82330968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.80914261
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02489553
eigenvalues EBANDS = -741.30103418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.16743585 eV
energy without entropy = -99.19233138 energy(sigma->0) = -99.17573436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8402615E+01 (-0.2970029E+01)
number of electron 50.0000001 magnetization
augmentation part 2.0879168 magnetization
Broyden mixing:
rms(total) = 0.11612E+01 rms(broyden)= 0.11609E+01
rms(prec ) = 0.12949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3084.58670658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.40870623
PAW double counting = 3111.52471147 -3049.83896008
entropy T*S EENTRO = 0.01584069
eigenvalues EBANDS = -637.32161545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76482065 eV
energy without entropy = -90.78066133 energy(sigma->0) = -90.77010088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8375702E+00 (-0.1656680E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0083376 magnetization
Broyden mixing:
rms(total) = 0.48160E+00 rms(broyden)= 0.48154E+00
rms(prec ) = 0.58861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.1083 1.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3110.29148347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40103594
PAW double counting = 4728.76538834 -4667.15273656
entropy T*S EENTRO = 0.01649450
eigenvalues EBANDS = -612.69915223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92725041 eV
energy without entropy = -89.94374490 energy(sigma->0) = -89.93274857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3902546E+00 (-0.5918239E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0317014 magnetization
Broyden mixing:
rms(total) = 0.15754E+00 rms(broyden)= 0.15752E+00
rms(prec ) = 0.22066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.1817 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3127.01271973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67155834
PAW double counting = 5497.50570210 -5435.88499458
entropy T*S EENTRO = 0.01709483
eigenvalues EBANDS = -596.86683983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53699580 eV
energy without entropy = -89.55409063 energy(sigma->0) = -89.54269408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8636656E-01 (-0.1227350E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0318547 magnetization
Broyden mixing:
rms(total) = 0.43585E-01 rms(broyden)= 0.43564E-01
rms(prec ) = 0.89080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
2.3861 1.0838 1.0838 1.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3143.40301376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63937924
PAW double counting = 5778.91023083 -5717.34215527
entropy T*S EENTRO = 0.01705873
eigenvalues EBANDS = -581.30533207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45062924 eV
energy without entropy = -89.46768797 energy(sigma->0) = -89.45631548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1023973E-01 (-0.4259211E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0218858 magnetization
Broyden mixing:
rms(total) = 0.30853E-01 rms(broyden)= 0.30841E-01
rms(prec ) = 0.56089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
2.5156 2.5156 0.9597 1.1535 1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3152.76864019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00139793
PAW double counting = 5798.01880490 -5736.46233368
entropy T*S EENTRO = 0.01693709
eigenvalues EBANDS = -572.27975864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44038951 eV
energy without entropy = -89.45732661 energy(sigma->0) = -89.44603521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4065142E-02 (-0.1173130E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0291617 magnetization
Broyden mixing:
rms(total) = 0.16710E-01 rms(broyden)= 0.16700E-01
rms(prec ) = 0.32639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
2.6918 2.1633 1.0026 1.2164 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3154.99389537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94588588
PAW double counting = 5710.98705204 -5649.38576602
entropy T*S EENTRO = 0.01716335
eigenvalues EBANDS = -570.04809761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44445466 eV
energy without entropy = -89.46161801 energy(sigma->0) = -89.45017577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1388229E-02 (-0.2804503E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0268413 magnetization
Broyden mixing:
rms(total) = 0.94578E-02 rms(broyden)= 0.94559E-02
rms(prec ) = 0.21885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
3.1181 2.4605 1.8248 1.1249 1.1249 0.9305 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3157.43282888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04386623
PAW double counting = 5735.58662366 -5673.99054601
entropy T*S EENTRO = 0.01718283
eigenvalues EBANDS = -567.70334378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44584288 eV
energy without entropy = -89.46302571 energy(sigma->0) = -89.45157049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4647852E-02 (-0.2562830E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0264516 magnetization
Broyden mixing:
rms(total) = 0.75733E-02 rms(broyden)= 0.75690E-02
rms(prec ) = 0.13166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
3.2827 2.3594 2.3594 0.9455 1.1442 1.1442 1.0282 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3159.43395625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05635948
PAW double counting = 5726.73667435 -5665.13014736
entropy T*S EENTRO = 0.01724335
eigenvalues EBANDS = -565.72986737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45049074 eV
energy without entropy = -89.46773409 energy(sigma->0) = -89.45623852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2240852E-02 (-0.6407592E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0270545 magnetization
Broyden mixing:
rms(total) = 0.38711E-02 rms(broyden)= 0.38691E-02
rms(prec ) = 0.80985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8133
4.9106 2.6008 2.2606 0.9229 1.1132 1.1850 1.1850 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3159.98894315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06428860
PAW double counting = 5729.24258141 -5667.63657162
entropy T*S EENTRO = 0.01725718
eigenvalues EBANDS = -565.18454707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45273159 eV
energy without entropy = -89.46998877 energy(sigma->0) = -89.45848398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3077735E-02 (-0.7050228E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0258505 magnetization
Broyden mixing:
rms(total) = 0.36268E-02 rms(broyden)= 0.36242E-02
rms(prec ) = 0.56920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
5.6463 2.7628 2.1420 1.7603 1.1213 1.1213 0.9377 0.9377 1.0287 1.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.59179221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06974286
PAW double counting = 5732.67312588 -5671.06996859
entropy T*S EENTRO = 0.01725262
eigenvalues EBANDS = -564.58737296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45580932 eV
energy without entropy = -89.47306194 energy(sigma->0) = -89.46156020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1695191E-02 (-0.2621053E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0263696 magnetization
Broyden mixing:
rms(total) = 0.10765E-02 rms(broyden)= 0.10747E-02
rms(prec ) = 0.23513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
6.4641 3.0611 2.5540 1.8415 1.0684 1.0684 1.1440 1.1440 1.2034 0.9315
0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.55940408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05928741
PAW double counting = 5731.86615719 -5670.26151855
entropy T*S EENTRO = 0.01725374
eigenvalues EBANDS = -564.61248329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45750451 eV
energy without entropy = -89.47475826 energy(sigma->0) = -89.46325576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9993118E-03 (-0.1659672E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0264222 magnetization
Broyden mixing:
rms(total) = 0.20281E-02 rms(broyden)= 0.20274E-02
rms(prec ) = 0.26445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
6.8972 3.3945 2.5281 2.0828 1.4305 1.0200 1.0200 1.1123 1.1123 0.9217
0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.60180561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05951064
PAW double counting = 5733.38621235 -5671.78193797
entropy T*S EENTRO = 0.01724957
eigenvalues EBANDS = -564.57093588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45850383 eV
energy without entropy = -89.47575340 energy(sigma->0) = -89.46425368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2606916E-03 (-0.2370919E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0264246 magnetization
Broyden mixing:
rms(total) = 0.98174E-03 rms(broyden)= 0.98154E-03
rms(prec ) = 0.13128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
7.3455 3.9644 2.6422 2.1308 1.8024 1.0847 1.0847 1.0802 1.0802 1.0679
1.0679 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.56192290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05715596
PAW double counting = 5732.14220946 -5670.53754672
entropy T*S EENTRO = 0.01725373
eigenvalues EBANDS = -564.60911711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45876452 eV
energy without entropy = -89.47601825 energy(sigma->0) = -89.46451576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1532951E-03 (-0.4398152E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0262303 magnetization
Broyden mixing:
rms(total) = 0.58038E-03 rms(broyden)= 0.57914E-03
rms(prec ) = 0.77536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
7.5291 4.2290 2.5884 2.3864 1.6779 1.0942 1.0942 1.0870 1.0870 1.1239
1.1239 1.0090 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.56393603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05792338
PAW double counting = 5732.17832440 -5670.57368923
entropy T*S EENTRO = 0.01725372
eigenvalues EBANDS = -564.60799711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45891781 eV
energy without entropy = -89.47617153 energy(sigma->0) = -89.46466905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4993144E-04 (-0.4644668E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0262815 magnetization
Broyden mixing:
rms(total) = 0.23920E-03 rms(broyden)= 0.23909E-03
rms(prec ) = 0.33575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0017
7.7882 4.4512 2.6967 2.5469 1.8404 1.0976 1.0976 1.0753 1.0753 1.1585
1.1585 1.1802 0.9269 0.9269 1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.54134739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05673280
PAW double counting = 5731.50445944 -5669.89968445
entropy T*S EENTRO = 0.01725075
eigenvalues EBANDS = -564.62958197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45896774 eV
energy without entropy = -89.47621849 energy(sigma->0) = -89.46471799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2847517E-04 (-0.3470654E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0262712 magnetization
Broyden mixing:
rms(total) = 0.11516E-03 rms(broyden)= 0.11504E-03
rms(prec ) = 0.16911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
7.9286 4.7841 2.8662 2.5638 2.1000 1.6445 1.1148 1.1148 1.1159 1.1159
1.1447 1.1447 0.9688 0.9688 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.54519515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05710248
PAW double counting = 5731.49192560 -5669.88722410
entropy T*S EENTRO = 0.01724961
eigenvalues EBANDS = -564.62605773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45899622 eV
energy without entropy = -89.47624583 energy(sigma->0) = -89.46474609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1416082E-04 (-0.1744094E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0262698 magnetization
Broyden mixing:
rms(total) = 0.54784E-04 rms(broyden)= 0.54714E-04
rms(prec ) = 0.80493E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.9874 5.0093 3.1746 2.5843 2.3947 1.8470 1.1054 1.1054 1.1103 1.1103
1.1505 1.1505 1.0626 1.0626 0.9228 0.9228 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.54814728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05729543
PAW double counting = 5731.57131161 -5669.96666747
entropy T*S EENTRO = 0.01724987
eigenvalues EBANDS = -564.62325561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45901038 eV
energy without entropy = -89.47626025 energy(sigma->0) = -89.46476034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2555767E-05 (-0.5542270E-07)
number of electron 50.0000001 magnetization
augmentation part 2.0262698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1192.39805187
-Hartree energ DENC = -3160.54741361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05721795
PAW double counting = 5731.52786542 -5669.92322185
entropy T*S EENTRO = 0.01725011
eigenvalues EBANDS = -564.62391402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45901294 eV
energy without entropy = -89.47626305 energy(sigma->0) = -89.46476297
--------------------------------------------------------------------------------------------------------
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 -79.7120 2 -79.5845 3 -79.6850 4 -79.4615 5 -93.1295
6 -93.0779 7 -93.0231 8 -93.4145 9 -39.5655 10 -39.6254
11 -39.6270 12 -39.7318 13 -39.8235 14 -39.5206 15 -41.5772
16 -39.5575 17 -39.6829 18 -41.7459
E-fermi : -5.6100 XC(G=0): -2.5468 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2736 2.00000
2 -23.7788 2.00000
3 -23.6343 2.00000
4 -23.1130 2.00000
5 -14.2118 2.00000
6 -13.4265 2.00000
7 -12.7523 2.00000
8 -11.4344 2.00000
9 -10.6198 2.00000
10 -10.1170 2.00000
11 -9.8018 2.00000
12 -9.3750 2.00000
13 -9.0624 2.00000
14 -8.6612 2.00000
15 -8.4993 2.00000
16 -8.2795 2.00000
17 -7.9479 2.00000
18 -7.7496 2.00000
19 -7.3292 2.00000
20 -7.0386 2.00000
21 -6.6982 2.00000
22 -6.4172 2.00000
23 -6.3149 2.00001
24 -5.9924 2.02101
25 -5.7683 1.97557
26 -0.2968 -0.00000
27 0.0596 0.00000
28 0.4224 0.00000
29 0.5205 0.00000
30 0.7544 0.00000
31 1.0227 0.00000
32 1.3799 0.00000
33 1.5785 0.00000
34 1.6837 0.00000
35 1.8149 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2742 2.00000
2 -23.7792 2.00000
3 -23.6347 2.00000
4 -23.1135 2.00000
5 -14.2120 2.00000
6 -13.4267 2.00000
7 -12.7527 2.00000
8 -11.4346 2.00000
9 -10.6200 2.00000
10 -10.1172 2.00000
11 -9.8022 2.00000
12 -9.3736 2.00000
13 -9.0674 2.00000
14 -8.6624 2.00000
15 -8.5000 2.00000
16 -8.2772 2.00000
17 -7.9487 2.00000
18 -7.7503 2.00000
19 -7.3294 2.00000
20 -7.0400 2.00000
21 -6.6989 2.00000
22 -6.4188 2.00000
23 -6.3152 2.00001
24 -5.9930 2.02085
25 -5.7701 1.98030
26 -0.2864 0.00000
27 0.1181 0.00000
28 0.3912 0.00000
29 0.6598 0.00000
30 0.7565 0.00000
31 0.9865 0.00000
32 1.2236 0.00000
33 1.6281 0.00000
34 1.6770 0.00000
35 1.7400 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2741 2.00000
2 -23.7794 2.00000
3 -23.6348 2.00000
4 -23.1133 2.00000
5 -14.2097 2.00000
6 -13.4313 2.00000
7 -12.7532 2.00000
8 -11.4279 2.00000
9 -10.6159 2.00000
10 -10.1252 2.00000
11 -9.8027 2.00000
12 -9.3855 2.00000
13 -9.0612 2.00000
14 -8.6652 2.00000
15 -8.4892 2.00000
16 -8.2703 2.00000
17 -7.9524 2.00000
18 -7.7506 2.00000
19 -7.3319 2.00000
20 -7.0412 2.00000
21 -6.6965 2.00000
22 -6.4168 2.00000
23 -6.3217 2.00001
24 -5.9946 2.02035
25 -5.7691 1.97769
26 -0.2701 0.00000
27 0.2034 0.00000
28 0.4224 0.00000
29 0.5861 0.00000
30 0.8406 0.00000
31 0.9625 0.00000
32 1.0868 0.00000
33 1.3390 0.00000
34 1.7314 0.00000
35 1.8301 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2740 2.00000
2 -23.7793 2.00000
3 -23.6348 2.00000
4 -23.1134 2.00000
5 -14.2121 2.00000
6 -13.4266 2.00000
7 -12.7526 2.00000
8 -11.4348 2.00000
9 -10.6202 2.00000
10 -10.1171 2.00000
11 -9.8024 2.00000
12 -9.3755 2.00000
13 -9.0626 2.00000
14 -8.6619 2.00000
15 -8.4998 2.00000
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18 -7.7503 2.00000
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20 -7.0396 2.00000
21 -6.6988 2.00000
22 -6.4163 2.00000
23 -6.3169 2.00001
24 -5.9937 2.02062
25 -5.7698 1.97970
26 -0.2991 -0.00000
27 0.1102 0.00000
28 0.5269 0.00000
29 0.5459 0.00000
30 0.6706 0.00000
31 0.9050 0.00000
32 1.3402 0.00000
33 1.5347 0.00000
34 1.6406 0.00000
35 1.8332 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2740 2.00000
2 -23.7793 2.00000
3 -23.6349 2.00000
4 -23.1133 2.00000
5 -14.2096 2.00000
6 -13.4313 2.00000
7 -12.7531 2.00000
8 -11.4277 2.00000
9 -10.6157 2.00000
10 -10.1250 2.00000
11 -9.8027 2.00000
12 -9.3836 2.00000
13 -9.0658 2.00000
14 -8.6660 2.00000
15 -8.4892 2.00000
16 -8.2676 2.00000
17 -7.9525 2.00000
18 -7.7501 2.00000
19 -7.3314 2.00000
20 -7.0414 2.00000
21 -6.6965 2.00000
22 -6.4176 2.00000
23 -6.3216 2.00001
24 -5.9945 2.02037
25 -5.7698 1.97966
26 -0.2685 0.00000
27 0.3335 0.00000
28 0.3758 0.00000
29 0.6784 0.00000
30 0.7936 0.00000
31 1.0236 0.00000
32 1.2122 0.00000
33 1.3393 0.00000
34 1.4280 0.00000
35 1.6982 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2739 2.00000
2 -23.7794 2.00000
3 -23.6348 2.00000
4 -23.1133 2.00000
5 -14.2097 2.00000
6 -13.4313 2.00000
7 -12.7531 2.00000
8 -11.4280 2.00000
9 -10.6159 2.00000
10 -10.1251 2.00000
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12 -9.3855 2.00000
13 -9.0611 2.00000
14 -8.6653 2.00000
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16 -8.2701 2.00000
17 -7.9524 2.00000
18 -7.7502 2.00000
19 -7.3318 2.00000
20 -7.0411 2.00000
21 -6.6964 2.00000
22 -6.4153 2.00000
23 -6.3229 2.00001
24 -5.9952 2.02015
25 -5.7698 1.97960
26 -0.2852 0.00000
27 0.2588 0.00000
28 0.5557 0.00000
29 0.5843 0.00000
30 0.8214 0.00000
31 0.8929 0.00000
32 1.1173 0.00000
33 1.2756 0.00000
34 1.6061 0.00000
35 1.6559 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2741 2.00000
2 -23.7791 2.00000
3 -23.6348 2.00000
4 -23.1134 2.00000
5 -14.2120 2.00000
6 -13.4267 2.00000
7 -12.7526 2.00000
8 -11.4346 2.00000
9 -10.6199 2.00000
10 -10.1170 2.00000
11 -9.8024 2.00000
12 -9.3735 2.00000
13 -9.0674 2.00000
14 -8.6625 2.00000
15 -8.5000 2.00000
16 -8.2770 2.00000
17 -7.9486 2.00000
18 -7.7499 2.00000
19 -7.3293 2.00000
20 -7.0399 2.00000
21 -6.6989 2.00000
22 -6.4171 2.00000
23 -6.3163 2.00001
24 -5.9937 2.02061
25 -5.7709 1.98227
26 -0.3013 -0.00000
27 0.1468 0.00000
28 0.4687 0.00000
29 0.6960 0.00000
30 0.7932 0.00000
31 0.9394 0.00000
32 1.3024 0.00000
33 1.4347 0.00000
34 1.5612 0.00000
35 1.6798 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2737 2.00000
2 -23.7788 2.00000
3 -23.6344 2.00000
4 -23.1130 2.00000
5 -14.2094 2.00000
6 -13.4311 2.00000
7 -12.7530 2.00000
8 -11.4274 2.00000
9 -10.6152 2.00000
10 -10.1247 2.00000
11 -9.8027 2.00000
12 -9.3832 2.00000
13 -9.0655 2.00000
14 -8.6655 2.00000
15 -8.4888 2.00000
16 -8.2668 2.00000
17 -7.9521 2.00000
18 -7.7495 2.00000
19 -7.3307 2.00000
20 -7.0408 2.00000
21 -6.6960 2.00000
22 -6.4156 2.00000
23 -6.3217 2.00001
24 -5.9944 2.02039
25 -5.7703 1.98080
26 -0.2895 -0.00000
27 0.3616 0.00000
28 0.4475 0.00000
29 0.6955 0.00000
30 0.8730 0.00000
31 0.9877 0.00000
32 1.2741 0.00000
33 1.3751 0.00000
34 1.4679 0.00000
35 1.5131 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
13.685 -16.768 -0.027 -0.028 0.000 0.033 0.035 -0.000
-16.768 20.576 0.034 0.036 -0.001 -0.043 -0.045 0.001
-0.027 0.034 -10.255 0.008 -0.052 12.669 -0.010 0.069
-0.028 0.036 0.008 -10.240 0.043 -0.010 12.649 -0.058
0.000 -0.001 -0.052 0.043 -10.363 0.069 -0.058 12.814
0.033 -0.043 12.669 -0.010 0.069 -15.570 0.013 -0.093
0.035 -0.045 -0.010 12.649 -0.058 0.013 -15.543 0.077
-0.000 0.001 0.069 -0.058 12.814 -0.093 0.077 -15.764
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.093 0.092 -0.001 0.037 0.037 -0.001
0.575 0.140 0.087 0.091 -0.003 0.017 0.017 -0.001
0.093 0.087 2.273 -0.030 0.120 0.282 -0.013 0.074
0.092 0.091 -0.030 2.254 -0.069 -0.013 0.264 -0.056
-0.001 -0.003 0.120 -0.069 2.487 0.074 -0.056 0.431
0.037 0.017 0.282 -0.013 0.074 0.040 -0.004 0.021
0.037 0.017 -0.013 0.264 -0.056 -0.004 0.036 -0.016
-0.001 -0.001 0.074 -0.056 0.431 0.021 -0.016 0.083
------------------------ 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 704.56689 1101.79055 -613.96153 52.72315 -31.96090 -490.83637
Hartree 1287.47715 1590.74589 282.32647 28.16927 -30.11116 -319.14342
E(xc) -204.13738 -203.93701 -205.11491 0.01208 -0.00540 -0.37433
Local -2561.16507 -3256.67671 -262.44639 -79.02732 65.92762 797.41035
n-local 16.15300 13.53638 17.05391 0.94688 -0.57087 -0.15024
augment 6.72797 7.23610 7.67365 -0.17598 -0.19206 0.42407
Kinetic 736.66435 742.66857 765.00223 -3.97500 -4.81550 13.82708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1800332 2.8968121 -1.9335139 -1.3269125 -1.7282613 1.1571482
in kB -9.9015090 4.6412067 -3.0978321 -2.1259492 -2.7689811 1.8539567
external PRESSURE = -2.7860448 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
-----------------------------------------------------------------------------------------------
-.452E+02 0.179E+03 0.925E+02 0.453E+02 -.189E+03 -.104E+03 -.427E+00 0.109E+02 0.117E+02 0.352E-04 -.107E-03 0.661E-04
-.203E+03 -.715E+02 -.102E+03 0.218E+03 0.786E+02 0.127E+03 -.145E+02 -.721E+01 -.252E+02 -.290E-03 -.621E-04 -.329E-03
0.193E+03 0.855E+02 -.111E+03 -.214E+03 -.923E+02 0.118E+03 0.208E+02 0.681E+01 -.762E+01 0.198E-03 -.382E-05 0.568E-04
0.131E+03 -.131E+03 0.789E+02 -.142E+03 0.135E+03 -.992E+02 0.125E+02 -.450E+01 0.201E+02 0.998E-04 0.221E-03 -.103E-03
0.763E+02 0.162E+03 -.205E+01 -.777E+02 -.166E+03 0.262E+01 0.145E+01 0.430E+01 -.632E+00 -.635E-04 -.187E-03 0.506E-04
-.170E+03 0.804E+02 0.695E+02 0.172E+03 -.800E+02 -.708E+02 -.216E+01 -.456E+00 0.134E+01 0.157E-03 -.114E-03 -.120E-03
0.952E+02 -.858E+02 -.160E+03 -.925E+02 0.881E+02 0.162E+03 -.254E+01 -.263E+01 -.207E+01 0.133E-03 0.202E-03 -.861E-04
-.567E+02 -.148E+03 0.815E+02 0.629E+02 0.146E+03 -.892E+02 -.668E+01 0.101E+01 0.742E+01 -.368E-03 0.129E-03 -.833E-04
0.106E+01 0.413E+02 -.352E+02 -.548E+00 -.436E+02 0.376E+02 -.456E+00 0.209E+01 -.239E+01 -.304E-05 -.295E-05 -.948E-05
0.323E+02 0.300E+02 0.336E+02 -.342E+02 -.311E+02 -.359E+02 0.169E+01 0.121E+01 0.241E+01 0.289E-04 -.703E-05 0.133E-04
-.256E+02 0.443E+01 0.515E+02 0.263E+02 -.412E+01 -.545E+02 -.585E+00 -.499E+00 0.307E+01 -.325E-06 -.165E-04 -.788E-05
-.432E+02 0.267E+02 -.154E+02 0.455E+02 -.282E+02 0.169E+02 -.236E+01 0.149E+01 -.156E+01 -.143E-04 0.643E-05 -.101E-04
0.405E+02 -.239E+02 -.280E+02 -.431E+02 0.251E+02 0.289E+02 0.261E+01 -.125E+01 -.128E+01 0.369E-04 -.110E-04 0.197E-04
-.168E+02 -.174E+02 -.534E+02 0.193E+02 0.178E+02 0.559E+02 -.234E+01 -.710E+00 -.206E+01 -.208E-04 0.900E-05 -.285E-06
-.910E+01 -.491E+02 0.857E+00 0.114E+02 0.527E+02 0.210E-01 -.317E+01 -.273E+01 -.157E+01 -.146E-04 -.253E-04 -.112E-04
-.198E+01 -.131E+02 0.575E+02 0.153E+01 0.125E+02 -.610E+02 0.461E+00 0.161E+00 0.320E+01 -.138E-04 0.245E-04 0.198E-04
-.345E+02 -.406E+02 0.785E+01 0.360E+02 0.427E+02 -.727E+01 -.213E+01 -.204E+01 0.207E+00 -.776E-04 0.381E-05 -.281E-04
0.310E+02 -.368E+02 0.260E+02 -.344E+02 0.361E+02 -.273E+02 0.404E+01 0.191E+01 0.142E+01 0.358E-04 -.358E-04 0.198E-04
-----------------------------------------------------------------------------------------------
-.617E+01 -.788E+01 -.646E+01 0.995E-13 0.782E-13 -.711E-14 0.618E+01 0.787E+01 0.647E+01 -.141E-03 0.227E-04 -.541E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67666 2.60443 4.86972 -0.298971 0.044662 0.217497
5.88287 4.93924 5.43170 -0.130671 -0.150335 -0.169304
2.41727 3.53281 6.30025 0.198198 0.016955 0.036580
3.31979 5.73130 5.22423 1.043194 0.040580 -0.150795
3.21556 2.28289 5.56953 0.077981 -0.260675 -0.055281
6.07462 3.44938 4.74630 0.122610 -0.089129 0.058632
2.70316 5.13011 6.60995 0.172827 -0.362883 0.338117
4.95287 6.10816 4.70191 -0.457051 -0.419871 -0.348835
3.43135 1.30577 6.65942 0.054416 -0.205495 0.058294
2.40654 1.72116 4.45440 -0.158500 0.093763 0.101076
6.35747 3.67247 3.29960 0.050332 -0.190739 0.005517
7.17148 2.75005 5.46774 -0.034797 -0.011424 -0.037090
1.45357 5.72894 7.16575 -0.055858 -0.017599 -0.454752
3.77338 5.42693 7.58197 0.148170 -0.319858 0.487279
4.09627 7.74893 4.77818 -0.850080 0.877459 -0.688042
4.74172 5.99999 3.24723 0.016509 -0.343923 -0.290549
5.98059 7.22479 4.69361 -0.556292 0.090215 0.789929
3.44569 7.36785 4.50910 0.657982 1.208296 0.101728
-----------------------------------------------------------------------------------
total drift: 0.005273 -0.008935 0.014939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4590129366 eV
energy without entropy= -89.4762630499 energy(sigma->0) = -89.46476297
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.214
2 1.249 2.944 0.007 4.200
3 1.240 2.958 0.006 4.204
4 1.248 2.940 0.006 4.194
5 0.672 0.948 0.300 1.921
6 0.677 0.962 0.306 1.945
7 0.674 0.972 0.309 1.955
8 0.664 0.916 0.281 1.860
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.155 0.001 0.000 0.155
15 0.158 0.001 0.000 0.159
16 0.154 0.001 0.000 0.155
17 0.148 0.001 0.000 0.148
18 0.144 0.002 0.000 0.146
--------------------------------------------------
tot 9.18 15.62 1.22 26.02
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.278
User time (sec): 158.370
System time (sec): 0.908
Elapsed time (sec): 159.390
Maximum memory used (kb): 885992.
Average memory used (kb): N/A
Minor page faults: 179062
Major page faults: 0
Voluntary context switches: 3862