./iterations/neb0_image03_iter5_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:41:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.237 0.478- 6 1.63 5 1.64
2 0.562 0.468 0.374- 6 1.67 8 1.69
3 0.332 0.369 0.661- 5 1.60 7 1.70
4 0.304 0.649 0.600- 18 0.88 7 1.81
5 0.330 0.241 0.565- 9 1.48 10 1.48 3 1.60 1 1.64
6 0.603 0.318 0.436- 11 1.48 12 1.49 1 1.63 2 1.67
7 0.271 0.516 0.719- 14 1.45 13 1.47 3 1.70 4 1.81
8 0.516 0.629 0.390- 16 1.47 17 1.48 2 1.69
9 0.324 0.121 0.651- 5 1.48
10 0.215 0.249 0.471- 5 1.48
11 0.671 0.242 0.329- 6 1.48
12 0.690 0.338 0.555- 6 1.49
13 0.126 0.499 0.725- 7 1.47
14 0.343 0.542 0.841- 7 1.45
15 0.372 0.740 0.355-
16 0.584 0.698 0.280- 8 1.47
17 0.573 0.683 0.516- 8 1.48
18 0.324 0.733 0.584- 4 0.88
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)
0.468791080 0.236518970 0.478398340
0.562321630 0.467879830 0.374205140
0.332238170 0.368579460 0.660736180
0.304491510 0.648955410 0.599788020
0.329722040 0.241020060 0.564731090
0.602932800 0.318259390 0.436325090
0.271291190 0.516369490 0.718505170
0.515914310 0.629484980 0.390250390
0.324033720 0.121111550 0.651397990
0.214929960 0.248514180 0.471386580
0.670792620 0.242372540 0.328713150
0.690288640 0.337987110 0.554844200
0.125522030 0.498744100 0.725121960
0.343019150 0.541946840 0.841487210
0.372184050 0.739837970 0.355054620
0.583917350 0.698386630 0.279644840
0.573417700 0.683074680 0.516068470
0.324278210 0.733474760 0.584399580
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)
0.46879108 0.23651897 0.47839834
0.56232163 0.46787983 0.37420514
0.33223817 0.36857946 0.66073618
0.30449151 0.64895541 0.59978802
0.32972204 0.24102006 0.56473109
0.60293280 0.31825939 0.43632509
0.27129119 0.51636949 0.71850517
0.51591431 0.62948498 0.39025039
0.32403372 0.12111155 0.65139799
0.21492996 0.24851418 0.47138658
0.67079262 0.24237254 0.32871315
0.69028864 0.33798711 0.55484420
0.12552203 0.49874410 0.72512196
0.34301915 0.54194684 0.84148721
0.37218405 0.73983797 0.35505462
0.58391735 0.69838663 0.27964484
0.57341770 0.68307468 0.51606847
0.32427821 0.73347476 0.58439958
position of ions in cartesian coordinates (Angst):
4.68791080 2.36518970 4.78398340
5.62321630 4.67879830 3.74205140
3.32238170 3.68579460 6.60736180
3.04491510 6.48955410 5.99788020
3.29722040 2.41020060 5.64731090
6.02932800 3.18259390 4.36325090
2.71291190 5.16369490 7.18505170
5.15914310 6.29484980 3.90250390
3.24033720 1.21111550 6.51397990
2.14929960 2.48514180 4.71386580
6.70792620 2.42372540 3.28713150
6.90288640 3.37987110 5.54844200
1.25522030 4.98744100 7.25121960
3.43019150 5.41946840 8.41487210
3.72184050 7.39837970 3.55054620
5.83917350 6.98386630 2.79644840
5.73417700 6.83074680 5.16068470
3.24278210 7.33474760 5.84399580
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3656431E+03 (-0.1427125E+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 = 874.57047570
-Hartree energ DENC = -2673.34865840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.53937499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01828792
eigenvalues EBANDS = -267.82462659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.64309577 eV
energy without entropy = 365.66138369 energy(sigma->0) = 365.64919174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3606835E+03 (-0.3481860E+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 = 874.57047570
-Hartree energ DENC = -2673.34865840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.53937499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00454095
eigenvalues EBANDS = -628.53092907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.95962217 eV
energy without entropy = 4.95508122 energy(sigma->0) = 4.95810852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9861039E+02 (-0.9819717E+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 = 874.57047570
-Hartree energ DENC = -2673.34865840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.53937499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01319120
eigenvalues EBANDS = -727.14996993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.65076845 eV
energy without entropy = -93.66395964 energy(sigma->0) = -93.65516551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4547031E+01 (-0.4532358E+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 = 874.57047570
-Hartree energ DENC = -2673.34865840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.53937499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -731.69540606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.19779991 eV
energy without entropy = -98.20939578 energy(sigma->0) = -98.20166520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9470130E-01 (-0.9465855E-01)
number of electron 50.0000066 magnetization
augmentation part 2.7174053 magnetization
Broyden mixing:
rms(total) = 0.22000E+01 rms(broyden)= 0.21988E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2673.34865840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.53937499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -731.79010735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.29250121 eV
energy without entropy = -98.30409707 energy(sigma->0) = -98.29636650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8976163E+01 (-0.3247029E+01)
number of electron 50.0000053 magnetization
augmentation part 2.1256587 magnetization
Broyden mixing:
rms(total) = 0.11387E+01 rms(broyden)= 0.11383E+01
rms(prec ) = 0.12725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
1.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2776.93760704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.32998582
PAW double counting = 3014.41160671 -2952.83026387
entropy T*S EENTRO = 0.01167692
eigenvalues EBANDS = -624.50736399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31633855 eV
energy without entropy = -89.32801548 energy(sigma->0) = -89.32023086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7733459E+00 (-0.1831490E+00)
number of electron 50.0000052 magnetization
augmentation part 2.0439749 magnetization
Broyden mixing:
rms(total) = 0.48522E+00 rms(broyden)= 0.48516E+00
rms(prec ) = 0.59403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
1.1240 1.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2799.57101914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.18641453
PAW double counting = 4455.47726969 -4393.98358148
entropy T*S EENTRO = 0.01160909
eigenvalues EBANDS = -602.86931221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.54299263 eV
energy without entropy = -88.55460172 energy(sigma->0) = -88.54686232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3796228E+00 (-0.6127136E-01)
number of electron 50.0000053 magnetization
augmentation part 2.0659492 magnetization
Broyden mixing:
rms(total) = 0.17615E+00 rms(broyden)= 0.17613E+00
rms(prec ) = 0.23854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
2.1631 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2814.18774447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39115350
PAW double counting = 5099.22193158 -5037.74374769
entropy T*S EENTRO = 0.01159746
eigenvalues EBANDS = -589.06218709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16336981 eV
energy without entropy = -88.17496727 energy(sigma->0) = -88.16723563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9149763E-01 (-0.1422543E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0643751 magnetization
Broyden mixing:
rms(total) = 0.45718E-01 rms(broyden)= 0.45695E-01
rms(prec ) = 0.88258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.3587 1.0621 1.0621 1.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2830.44067930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42129511
PAW double counting = 5359.87135903 -5298.46465492
entropy T*S EENTRO = 0.01159947
eigenvalues EBANDS = -573.67641847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07187218 eV
energy without entropy = -88.08347164 energy(sigma->0) = -88.07573867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7593752E-02 (-0.3221521E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0577152 magnetization
Broyden mixing:
rms(total) = 0.30187E-01 rms(broyden)= 0.30177E-01
rms(prec ) = 0.57179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.1604 2.1604 0.9456 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2837.50630958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72461440
PAW double counting = 5384.10229911 -5322.70358042
entropy T*S EENTRO = 0.01159940
eigenvalues EBANDS = -566.89852824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06427843 eV
energy without entropy = -88.07587783 energy(sigma->0) = -88.06814489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3525286E-02 (-0.1163754E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0628122 magnetization
Broyden mixing:
rms(total) = 0.14406E-01 rms(broyden)= 0.14394E-01
rms(prec ) = 0.35032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.4930 2.2615 0.9733 0.9733 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2839.54598561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71743304
PAW double counting = 5336.95336314 -5275.52423840
entropy T*S EENTRO = 0.01159800
eigenvalues EBANDS = -564.88560078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06780371 eV
energy without entropy = -88.07940171 energy(sigma->0) = -88.07166971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1578181E-02 (-0.2796537E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0613152 magnetization
Broyden mixing:
rms(total) = 0.12397E-01 rms(broyden)= 0.12395E-01
rms(prec ) = 0.25977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.6693 2.6693 0.9428 1.1670 1.1670 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2841.92395726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79841510
PAW double counting = 5339.97738330 -5278.54686554
entropy T*S EENTRO = 0.01159796
eigenvalues EBANDS = -562.59158235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06938189 eV
energy without entropy = -88.08097985 energy(sigma->0) = -88.07324788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.4502203E-02 (-0.5525504E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0605870 magnetization
Broyden mixing:
rms(total) = 0.10183E-01 rms(broyden)= 0.10175E-01
rms(prec ) = 0.16799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
3.0972 2.5469 1.8571 0.9271 1.0971 1.0971 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2843.86532313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82012407
PAW double counting = 5328.65730282 -5267.21548179
entropy T*S EENTRO = 0.01159771
eigenvalues EBANDS = -560.68773067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07388410 eV
energy without entropy = -88.08548181 energy(sigma->0) = -88.07775000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2294635E-02 (-0.1139016E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0603262 magnetization
Broyden mixing:
rms(total) = 0.56026E-02 rms(broyden)= 0.56017E-02
rms(prec ) = 0.97907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
3.7197 2.6289 1.9538 0.9787 0.9787 1.0824 1.0824 1.0409 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2844.65627313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83752197
PAW double counting = 5332.78266999 -5271.33994663
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -559.91737543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07617873 eV
energy without entropy = -88.08777633 energy(sigma->0) = -88.08004460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.2000669E-02 (-0.1032085E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0605332 magnetization
Broyden mixing:
rms(total) = 0.40507E-02 rms(broyden)= 0.40460E-02
rms(prec ) = 0.68507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
5.0367 2.6580 2.1988 0.9499 1.1898 1.1898 1.0939 1.0939 1.0266 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.04124499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83820107
PAW double counting = 5330.82958303 -5269.38661306
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -559.53532988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07817940 eV
energy without entropy = -88.08977692 energy(sigma->0) = -88.08204524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.1720757E-02 (-0.2993826E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0600545 magnetization
Broyden mixing:
rms(total) = 0.21554E-02 rms(broyden)= 0.21542E-02
rms(prec ) = 0.36527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
5.3594 2.6501 2.4086 1.0474 1.0474 1.0933 1.0933 1.1683 1.1683 1.1006
0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.30856158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83974061
PAW double counting = 5333.07203504 -5271.62992248
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -559.27041619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07990016 eV
energy without entropy = -88.09149770 energy(sigma->0) = -88.08376600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7966243E-03 (-0.1389443E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0601134 magnetization
Broyden mixing:
rms(total) = 0.14537E-02 rms(broyden)= 0.14525E-02
rms(prec ) = 0.23956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
6.5835 2.9598 2.6071 2.0529 0.9994 0.9994 0.9225 1.0295 1.1316 1.1316
1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.37008715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83897461
PAW double counting = 5333.30674610 -5271.86491178
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -559.20864300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08069678 eV
energy without entropy = -88.09229433 energy(sigma->0) = -88.08456263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6514619E-03 (-0.8830177E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0604476 magnetization
Broyden mixing:
rms(total) = 0.13844E-02 rms(broyden)= 0.13838E-02
rms(prec ) = 0.18686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
6.8526 3.2896 2.6043 2.0298 1.3004 1.0937 1.0937 0.9394 0.9394 1.0025
1.0025 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.31343663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83259745
PAW double counting = 5332.18052130 -5270.73845185
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -559.25980294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08134824 eV
energy without entropy = -88.09294578 energy(sigma->0) = -88.08521409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1201167E-03 (-0.2101189E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0603824 magnetization
Broyden mixing:
rms(total) = 0.42722E-03 rms(broyden)= 0.42649E-03
rms(prec ) = 0.69365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.2279 3.6004 2.4534 2.4534 1.0259 1.0259 1.4161 1.1202 1.1202 1.1600
0.9228 0.9940 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.32056936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83313386
PAW double counting = 5332.75677635 -5271.31489991
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -559.25313373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08146836 eV
energy without entropy = -88.09306589 energy(sigma->0) = -88.08533420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) :-0.1419285E-03 (-0.3265933E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0603158 magnetization
Broyden mixing:
rms(total) = 0.75758E-03 rms(broyden)= 0.75712E-03
rms(prec ) = 0.97153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
7.4130 4.1738 2.5441 2.5441 1.8175 1.0188 1.0188 1.0353 1.0353 1.1014
1.1014 0.9468 0.9468 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.30188446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83225615
PAW double counting = 5332.81261444 -5271.37068516
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -559.27113568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08161029 eV
energy without entropy = -88.09320781 energy(sigma->0) = -88.08547613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2498449E-04 (-0.2803325E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0603143 magnetization
Broyden mixing:
rms(total) = 0.48787E-03 rms(broyden)= 0.48784E-03
rms(prec ) = 0.62293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.7268 4.4218 2.6601 2.6601 2.0709 1.1351 1.1351 1.0370 1.0370 1.0587
1.0587 1.1857 1.0827 1.0827 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.30542631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83266805
PAW double counting = 5332.92048517 -5271.47861160
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -559.26797500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08163527 eV
energy without entropy = -88.09323280 energy(sigma->0) = -88.08550112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 394
total energy-change (2. order) :-0.2347254E-04 (-0.9607799E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0603234 magnetization
Broyden mixing:
rms(total) = 0.28610E-03 rms(broyden)= 0.28558E-03
rms(prec ) = 0.36647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
7.7791 4.6279 2.7966 2.5300 2.1070 1.4463 1.1179 1.1179 1.0158 1.0158
1.0811 1.0811 1.0330 1.0330 0.9308 0.9308 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.30323164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83277644
PAW double counting = 5332.79792006 -5271.35606750
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -559.27028054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08165875 eV
energy without entropy = -88.09325628 energy(sigma->0) = -88.08552459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3330267E-05 (-0.1860339E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0603234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.57047570
-Hartree energ DENC = -2845.30432458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83281760
PAW double counting = 5332.78659316 -5271.34473240
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -559.26924029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08166208 eV
energy without entropy = -88.09325961 energy(sigma->0) = -88.08552792
--------------------------------------------------------------------------------------------------------
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 -79.7035 2 -79.6271 3 -79.8922 4 -79.3117 5 -93.0665
6 -93.1374 7 -93.8054 8 -92.9829 9 -39.6779 10 -39.6917
11 -39.7172 12 -39.6849 13 -40.2661 14 -40.4076 15 -38.7861
16 -39.0724 17 -39.6185 18 -45.2534
E-fermi : -5.1349 XC(G=0): -2.6675 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2464 2.00000
2 -23.7935 2.00000
3 -23.6101 2.00000
4 -23.2705 2.00000
5 -14.2738 2.00000
6 -13.5397 2.00000
7 -12.6423 2.00000
8 -11.6522 2.00000
9 -10.4453 2.00000
10 -9.9845 2.00000
11 -9.5224 2.00000
12 -9.3181 2.00000
13 -8.9279 2.00000
14 -8.6700 2.00000
15 -8.5205 2.00000
16 -7.9476 2.00000
17 -7.6871 2.00000
18 -7.4014 2.00000
19 -7.0821 2.00000
20 -6.7919 2.00000
21 -6.7089 2.00000
22 -6.2502 2.00000
23 -6.1642 2.00000
24 -5.8711 2.00000
25 -5.3031 1.99959
26 -1.0443 -0.00000
27 0.0788 -0.00000
28 0.3281 0.00000
29 0.3812 0.00000
30 0.5810 0.00000
31 0.9137 0.00000
32 1.2766 0.00000
33 1.4308 0.00000
34 1.5528 0.00000
35 1.5735 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2468 2.00000
2 -23.7940 2.00000
3 -23.6108 2.00000
4 -23.2711 2.00000
5 -14.2740 2.00000
6 -13.5401 2.00000
7 -12.6425 2.00000
8 -11.6526 2.00000
9 -10.4437 2.00000
10 -9.9862 2.00000
11 -9.5235 2.00000
12 -9.3194 2.00000
13 -8.9266 2.00000
14 -8.6703 2.00000
15 -8.5208 2.00000
16 -7.9485 2.00000
17 -7.6885 2.00000
18 -7.4023 2.00000
19 -7.0848 2.00000
20 -6.7929 2.00000
21 -6.7096 2.00000
22 -6.2507 2.00000
23 -6.1616 2.00000
24 -5.8754 2.00000
25 -5.3040 2.00159
26 -1.0390 -0.00000
27 0.1956 0.00000
28 0.3490 0.00000
29 0.4663 0.00000
30 0.6019 0.00000
31 0.7916 0.00000
32 1.0425 0.00000
33 1.4082 0.00000
34 1.4559 0.00000
35 1.5707 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2469 2.00000
2 -23.7940 2.00000
3 -23.6107 2.00000
4 -23.2711 2.00000
5 -14.2729 2.00000
6 -13.5406 2.00000
7 -12.6451 2.00000
8 -11.6522 2.00000
9 -10.4395 2.00000
10 -9.9845 2.00000
11 -9.5226 2.00000
12 -9.3263 2.00000
13 -8.9266 2.00000
14 -8.6719 2.00000
15 -8.5224 2.00000
16 -7.9500 2.00000
17 -7.6885 2.00000
18 -7.3994 2.00000
19 -7.0823 2.00000
20 -6.7904 2.00000
21 -6.7044 2.00000
22 -6.2538 2.00000
23 -6.1656 2.00000
24 -5.8702 2.00000
25 -5.3026 1.99840
26 -1.0085 -0.00000
27 0.0366 -0.00000
28 0.2189 0.00000
29 0.4695 0.00000
30 0.6230 0.00000
31 0.8953 0.00000
32 1.1656 0.00000
33 1.3000 0.00000
34 1.4496 0.00000
35 1.6570 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2470 2.00000
2 -23.7941 2.00000
3 -23.6106 2.00000
4 -23.2710 2.00000
5 -14.2740 2.00000
6 -13.5399 2.00000
7 -12.6426 2.00000
8 -11.6528 2.00000
9 -10.4449 2.00000
10 -9.9852 2.00000
11 -9.5237 2.00000
12 -9.3182 2.00000
13 -8.9276 2.00000
14 -8.6711 2.00000
15 -8.5198 2.00000
16 -7.9501 2.00000
17 -7.6873 2.00000
18 -7.4026 2.00000
19 -7.0814 2.00000
20 -6.7927 2.00000
21 -6.7092 2.00000
22 -6.2504 2.00000
23 -6.1659 2.00000
24 -5.8731 2.00000
25 -5.3038 2.00105
26 -1.0432 -0.00000
27 0.1361 -0.00000
28 0.3123 0.00000
29 0.4600 0.00000
30 0.6763 0.00000
31 0.8395 0.00000
32 1.0735 0.00000
33 1.4227 0.00000
34 1.4923 0.00000
35 1.5493 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2469 2.00000
2 -23.7939 2.00000
3 -23.6108 2.00000
4 -23.2710 2.00000
5 -14.2729 2.00000
6 -13.5407 2.00000
7 -12.6450 2.00000
8 -11.6522 2.00000
9 -10.4377 2.00000
10 -9.9857 2.00000
11 -9.5233 2.00000
12 -9.3272 2.00000
13 -8.9248 2.00000
14 -8.6719 2.00000
15 -8.5223 2.00000
16 -7.9501 2.00000
17 -7.6892 2.00000
18 -7.3993 2.00000
19 -7.0840 2.00000
20 -6.7907 2.00000
21 -6.7041 2.00000
22 -6.2535 2.00000
23 -6.1618 2.00000
24 -5.8740 2.00000
25 -5.3030 1.99931
26 -1.0063 -0.00000
27 0.0761 -0.00000
28 0.3050 0.00000
29 0.5617 0.00000
30 0.7097 0.00000
31 0.8174 0.00000
32 1.0544 0.00000
33 1.2801 0.00000
34 1.4050 0.00000
35 1.5078 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2468 2.00000
2 -23.7941 2.00000
3 -23.6106 2.00000
4 -23.2711 2.00000
5 -14.2729 2.00000
6 -13.5405 2.00000
7 -12.6451 2.00000
8 -11.6523 2.00000
9 -10.4388 2.00000
10 -9.9849 2.00000
11 -9.5236 2.00000
12 -9.3261 2.00000
13 -8.9256 2.00000
14 -8.6726 2.00000
15 -8.5211 2.00000
16 -7.9518 2.00000
17 -7.6881 2.00000
18 -7.3999 2.00000
19 -7.0807 2.00000
20 -6.7905 2.00000
21 -6.7039 2.00000
22 -6.2533 2.00000
23 -6.1663 2.00000
24 -5.8714 2.00000
25 -5.3029 1.99910
26 -1.0073 -0.00000
27 0.0263 -0.00000
28 0.2739 0.00000
29 0.5692 0.00000
30 0.7733 0.00000
31 0.8832 0.00000
32 0.9238 0.00000
33 1.2020 0.00000
34 1.4732 0.00000
35 1.5264 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2468 2.00000
2 -23.7940 2.00000
3 -23.6107 2.00000
4 -23.2710 2.00000
5 -14.2740 2.00000
6 -13.5400 2.00000
7 -12.6426 2.00000
8 -11.6527 2.00000
9 -10.4431 2.00000
10 -9.9865 2.00000
11 -9.5244 2.00000
12 -9.3191 2.00000
13 -8.9258 2.00000
14 -8.6709 2.00000
15 -8.5196 2.00000
16 -7.9503 2.00000
17 -7.6882 2.00000
18 -7.4027 2.00000
19 -7.0832 2.00000
20 -6.7932 2.00000
21 -6.7088 2.00000
22 -6.2500 2.00000
23 -6.1623 2.00000
24 -5.8767 2.00000
25 -5.3041 2.00177
26 -1.0379 -0.00000
27 0.1854 -0.00000
28 0.3478 0.00000
29 0.5932 0.00000
30 0.7082 0.00000
31 0.8510 0.00000
32 1.0079 0.00000
33 1.2409 0.00000
34 1.4369 0.00000
35 1.5733 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2464 2.00000
2 -23.7936 2.00000
3 -23.6103 2.00000
4 -23.2706 2.00000
5 -14.2727 2.00000
6 -13.5403 2.00000
7 -12.6448 2.00000
8 -11.6519 2.00000
9 -10.4369 2.00000
10 -9.9858 2.00000
11 -9.5238 2.00000
12 -9.3266 2.00000
13 -8.9235 2.00000
14 -8.6721 2.00000
15 -8.5205 2.00000
16 -7.9516 2.00000
17 -7.6884 2.00000
18 -7.3993 2.00000
19 -7.0820 2.00000
20 -6.7904 2.00000
21 -6.7030 2.00000
22 -6.2524 2.00000
23 -6.1621 2.00000
24 -5.8746 2.00000
25 -5.3029 1.99917
26 -1.0046 -0.00000
27 0.0680 -0.00000
28 0.3304 0.00000
29 0.5726 0.00000
30 0.7805 0.00000
31 0.9409 0.00000
32 1.1957 0.00000
33 1.2146 0.00000
34 1.3648 0.00000
35 1.4790 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
13.682 -16.764 -0.041 -0.021 0.001 0.052 0.026 -0.001
-16.764 20.570 0.053 0.026 -0.001 -0.066 -0.033 0.001
-0.041 0.053 -10.246 0.011 -0.037 12.656 -0.015 0.050
-0.021 0.026 0.011 -10.250 0.061 -0.015 12.661 -0.082
0.001 -0.001 -0.037 0.061 -10.353 0.050 -0.082 12.799
0.052 -0.066 12.656 -0.015 0.050 -15.552 0.020 -0.067
0.026 -0.033 -0.015 12.661 -0.082 0.020 -15.559 0.110
-0.001 0.001 0.050 -0.082 12.799 -0.067 0.110 -15.744
total augmentation occupancy for first ion, spin component: 1
3.033 0.585 0.149 0.072 -0.001 0.060 0.029 -0.001
0.585 0.143 0.133 0.067 -0.002 0.027 0.013 -0.000
0.149 0.133 2.274 -0.021 0.074 0.279 -0.015 0.050
0.072 0.067 -0.021 2.301 -0.126 -0.015 0.288 -0.084
-0.001 -0.002 0.074 -0.126 2.488 0.050 -0.084 0.424
0.060 0.027 0.279 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.288 -0.084 -0.004 0.042 -0.024
-0.001 -0.000 0.050 -0.084 0.424 0.014 -0.024 0.080
------------------------ 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 -63.58306 1101.20928 -163.05784 -73.46230 -34.32437 -614.14764
Hartree 703.87536 1491.03415 650.39656 -54.98891 -24.84452 -441.38629
E(xc) -203.58671 -202.36595 -203.74123 -0.13060 -0.23396 -0.46409
Local -1229.22107 -3127.55701 -1082.19351 132.90809 55.57116 1041.54656
n-local 14.06967 12.27597 15.44567 -0.09854 1.83513 1.64995
augment 8.18712 5.85051 8.37059 -0.04615 0.21761 0.46447
Kinetic 758.57086 703.95376 764.39717 1.38646 5.48853 11.60542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1547705 -8.0662278 -2.8495393 5.5680437 3.7095836 -0.7316256
in kB -6.6566792 -12.9235273 -4.5654673 8.9209933 5.9434107 -1.1721939
external PRESSURE = -8.0485579 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
-----------------------------------------------------------------------------------------------
-.288E+02 0.179E+03 0.642E+02 0.290E+02 -.196E+03 -.727E+02 -.395E+00 0.166E+02 0.849E+01 0.271E-03 -.906E-03 -.256E-03
-.776E+02 -.472E+02 0.136E+03 0.813E+02 0.460E+02 -.152E+03 -.464E+01 0.168E+01 0.158E+02 0.355E-03 0.282E-03 -.255E-03
0.327E+02 0.334E+02 -.140E+03 -.215E+02 -.322E+02 0.152E+03 -.117E+02 0.168E+01 -.103E+02 -.281E-03 -.210E-03 -.185E-03
0.724E+02 -.106E+03 -.535E+01 -.799E+02 0.761E+02 -.572E+01 0.539E+01 0.205E+02 0.137E+02 0.149E-03 0.594E-03 -.340E-03
0.119E+03 0.138E+03 0.166E+01 -.122E+03 -.140E+03 -.104E+01 0.268E+01 0.203E+00 -.128E+01 -.796E-04 -.792E-03 -.352E-03
-.164E+03 0.630E+02 0.231E+02 0.167E+03 -.648E+02 -.222E+02 -.305E+01 0.268E+01 -.124E+01 0.145E-03 0.120E-04 -.193E-03
0.809E+02 -.504E+02 -.125E+03 -.840E+02 0.493E+02 0.132E+03 0.418E+01 0.231E+01 -.100E+02 -.139E-03 0.829E-03 0.640E-04
0.786E+01 -.121E+03 0.460E+02 0.785E+00 0.129E+03 -.468E+02 -.903E+01 -.671E+01 -.132E-02 0.280E-03 0.944E-04 -.821E-04
0.113E+02 0.422E+02 -.272E+02 -.115E+02 -.450E+02 0.291E+02 0.115E+00 0.258E+01 -.191E+01 -.882E-06 -.886E-04 -.331E-04
0.448E+02 0.128E+02 0.283E+02 -.474E+02 -.127E+02 -.304E+02 0.248E+01 -.165E+00 0.202E+01 -.309E-05 -.688E-04 0.106E-04
-.324E+02 0.273E+02 0.339E+02 0.339E+02 -.289E+02 -.363E+02 -.148E+01 0.166E+01 0.236E+01 0.524E-05 -.736E-04 -.339E-04
-.424E+02 0.293E+01 -.312E+02 0.443E+02 -.249E+01 0.338E+02 -.187E+01 -.425E+00 -.254E+01 0.317E-04 -.213E-04 0.507E-05
0.487E+02 -.927E+00 -.161E+02 -.522E+02 0.655E+00 0.163E+02 0.330E+01 0.418E+00 -.107E+00 -.553E-04 0.783E-05 0.310E-04
-.113E+02 -.124E+02 -.470E+02 0.132E+02 0.132E+02 0.506E+02 -.177E+01 -.604E+00 -.293E+01 0.303E-04 0.681E-04 0.638E-04
0.181E+02 -.251E+02 0.225E+02 -.179E+02 0.239E+02 -.222E+02 0.110E+01 -.104E+01 0.386E+00 0.853E-04 0.750E-04 0.153E-04
-.197E+02 -.279E+02 0.330E+02 0.216E+02 0.293E+02 -.357E+02 -.138E+01 -.159E+01 0.239E+01 0.238E-04 0.564E-04 0.135E-04
-.278E+02 -.285E+02 -.233E+02 0.290E+02 0.296E+02 0.261E+02 -.125E+01 -.118E+01 -.261E+01 -.101E-04 0.600E-04 -.553E-04
-.119E+02 -.108E+03 0.121E+02 0.158E+02 0.124E+03 -.149E+02 -.252E+01 -.109E+02 0.232E+01 -.621E-04 -.358E-03 0.830E-04
-----------------------------------------------------------------------------------------------
0.199E+02 -.277E+02 -.146E+02 -.124E-13 0.284E-13 -.101E-12 -.199E+02 0.277E+02 0.146E+02 0.746E-03 -.440E-03 -.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68791 2.36519 4.78398 -0.167171 -0.367412 -0.030758
5.62322 4.67880 3.74205 -0.926601 0.531710 0.282340
3.32238 3.68579 6.60736 -0.511503 2.851872 1.349231
3.04492 6.48955 5.99788 -2.143591 -9.010985 2.661765
3.29722 2.41020 5.64731 0.045355 -0.933721 -0.655498
6.02933 3.18259 4.36325 -0.114001 0.868625 -0.322804
2.71291 5.16369 7.18505 1.101089 1.195722 -3.108945
5.15914 6.29485 3.90250 -0.392816 1.585782 -0.813155
3.24034 1.21112 6.51398 -0.013245 -0.183538 -0.014450
2.14930 2.48514 4.71387 -0.105875 -0.044489 -0.120554
6.70793 2.42373 3.28713 0.026076 0.008886 -0.042694
6.90289 3.37987 5.54844 0.049050 0.016618 0.060400
1.25522 4.98744 7.25122 -0.216726 0.145159 0.093218
3.43019 5.41947 8.41487 0.212395 0.186155 0.597614
3.72184 7.39838 3.55055 1.336986 -2.219394 0.654525
5.83917 6.98387 2.79645 0.573960 -0.159953 -0.379263
5.73418 6.83075 5.16068 -0.107188 -0.145654 0.219566
3.24278 7.33475 5.84400 1.353805 5.674618 -0.430538
-----------------------------------------------------------------------------------
total drift: -0.014676 0.011128 0.005183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.0816620757 eV
energy without entropy= -88.0932596088 energy(sigma->0) = -88.08552792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.005 4.226
2 1.234 2.941 0.004 4.180
3 1.235 2.975 0.004 4.214
4 1.225 2.986 0.009 4.220
5 0.675 0.985 0.333 1.993
6 0.672 0.951 0.303 1.926
7 0.669 0.874 0.232 1.774
8 0.674 0.893 0.176 1.743
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.155 0.001 0.000 0.156
15 0.122 0.000 0.000 0.122
16 0.155 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.180 0.009 0.001 0.190
--------------------------------------------------
tot 9.15 15.60 1.07 25.82
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 163.450
User time (sec): 162.530
System time (sec): 0.920
Elapsed time (sec): 163.560
Maximum memory used (kb): 892280.
Average memory used (kb): N/A
Minor page faults: 177124
Major page faults: 0
Voluntary context switches: 2725