./iterations/neb0_image07_iter208_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 06:11:56
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 0.474 0.232 0.495- 6 1.64 5 1.65
2 0.599 0.462 0.423- 6 1.64 8 1.65
3 0.307 0.349 0.678- 7 1.65 5 1.65
4 0.351 0.546 0.503- 7 1.65 8 1.66
5 0.334 0.218 0.581- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.616 0.301 0.452- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.291 0.510 0.652- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.496 0.590 0.434- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.345 0.099 0.668- 5 1.48
10 0.222 0.207 0.482- 5 1.49
11 0.662 0.234 0.327- 6 1.49
12 0.715 0.287 0.563- 6 1.49
13 0.147 0.550 0.651- 7 1.48
14 0.368 0.581 0.758- 7 1.49
15 0.343 0.917 0.503- 18 0.75
16 0.468 0.637 0.296- 8 1.49
17 0.557 0.693 0.523- 8 1.49
18 0.316 0.860 0.542- 15 0.75
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)
0.473832690 0.231607980 0.495402240
0.599053180 0.462114110 0.423086330
0.306966040 0.348612660 0.677810110
0.350920830 0.546253560 0.502522490
0.333779020 0.217924180 0.580705850
0.616165430 0.301125940 0.451901530
0.290503970 0.510463220 0.651910300
0.495518020 0.589650970 0.434435990
0.345042140 0.098694740 0.668443750
0.221749340 0.206918220 0.482436130
0.661717480 0.234058070 0.326829590
0.714609730 0.286890580 0.562835350
0.147475920 0.550195220 0.650794170
0.368326600 0.580940250 0.757577330
0.343406470 0.917482990 0.503333320
0.468236500 0.637117310 0.296138690
0.557090820 0.692693410 0.523028160
0.315691730 0.859774420 0.541866460
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)
0.47383269 0.23160798 0.49540224
0.59905318 0.46211411 0.42308633
0.30696604 0.34861266 0.67781011
0.35092083 0.54625356 0.50252249
0.33377902 0.21792418 0.58070585
0.61616543 0.30112594 0.45190153
0.29050397 0.51046322 0.65191030
0.49551802 0.58965097 0.43443599
0.34504214 0.09869474 0.66844375
0.22174934 0.20691822 0.48243613
0.66171748 0.23405807 0.32682959
0.71460973 0.28689058 0.56283535
0.14747592 0.55019522 0.65079417
0.36832660 0.58094025 0.75757733
0.34340647 0.91748299 0.50333332
0.46823650 0.63711731 0.29613869
0.55709082 0.69269341 0.52302816
0.31569173 0.85977442 0.54186646
position of ions in cartesian coordinates (Angst):
4.73832690 2.31607980 4.95402240
5.99053180 4.62114110 4.23086330
3.06966040 3.48612660 6.77810110
3.50920830 5.46253560 5.02522490
3.33779020 2.17924180 5.80705850
6.16165430 3.01125940 4.51901530
2.90503970 5.10463220 6.51910300
4.95518020 5.89650970 4.34435990
3.45042140 0.98694740 6.68443750
2.21749340 2.06918220 4.82436130
6.61717480 2.34058070 3.26829590
7.14609730 2.86890580 5.62835350
1.47475920 5.50195220 6.50794170
3.68326600 5.80940250 7.57577330
3.43406470 9.17482990 5.03333320
4.68236500 6.37117310 2.96138690
5.57090820 6.92693410 5.23028160
3.15691730 8.59774420 5.41866460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4065 (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) : 0.3705715E+03 (-0.1431938E+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 = 1095.70074762
-Hartree energ DENC = -2888.13489437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11340079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00159089
eigenvalues EBANDS = -269.83097016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.57151097 eV
energy without entropy = 370.57310186 energy(sigma->0) = 370.57204127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3670622E+03 (-0.3549197E+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 = 1095.70074762
-Hartree energ DENC = -2888.13489437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11340079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01228027
eigenvalues EBANDS = -636.90699139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.50936091 eV
energy without entropy = 3.49708064 energy(sigma->0) = 3.50526749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9999849E+02 (-0.9970441E+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 = 1095.70074762
-Hartree energ DENC = -2888.13489437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11340079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01495439
eigenvalues EBANDS = -736.90815564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48912923 eV
energy without entropy = -96.50408362 energy(sigma->0) = -96.49411403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4564266E+01 (-0.4551537E+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 = 1095.70074762
-Hartree energ DENC = -2888.13489437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11340079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01810109
eigenvalues EBANDS = -741.47556876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05339564 eV
energy without entropy = -101.07149674 energy(sigma->0) = -101.05942934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9160491E-01 (-0.9155152E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6895340 magnetization
Broyden mixing:
rms(total) = 0.22561E+01 rms(broyden)= 0.22552E+01
rms(prec ) = 0.27585E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -2888.13489437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11340079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779114
eigenvalues EBANDS = -741.56686372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14500055 eV
energy without entropy = -101.16279170 energy(sigma->0) = -101.15093093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8581333E+01 (-0.3069993E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1202104 magnetization
Broyden mixing:
rms(total) = 0.11813E+01 rms(broyden)= 0.11809E+01
rms(prec ) = 0.13132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -2989.33826027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90915005
PAW double counting = 3139.16830224 -3077.53653763
entropy T*S EENTRO = 0.01867613
eigenvalues EBANDS = -637.12089739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56366804 eV
energy without entropy = -92.58234417 energy(sigma->0) = -92.56989341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8430138E+00 (-0.1721454E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0354749 magnetization
Broyden mixing:
rms(total) = 0.47874E+00 rms(broyden)= 0.47868E+00
rms(prec ) = 0.58241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1141 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3015.38940434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05096032
PAW double counting = 4823.58705900 -4762.06848698
entropy T*S EENTRO = 0.01679211
eigenvalues EBANDS = -612.25347316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72065424 eV
energy without entropy = -91.73744636 energy(sigma->0) = -91.72625162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3715944E+00 (-0.5356556E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0555359 magnetization
Broyden mixing:
rms(total) = 0.16196E+00 rms(broyden)= 0.16195E+00
rms(prec ) = 0.22098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1973 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3030.91850023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33982983
PAW double counting = 5582.64998272 -5521.13974429
entropy T*S EENTRO = 0.01493950
eigenvalues EBANDS = -597.63146621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34905987 eV
energy without entropy = -91.36399936 energy(sigma->0) = -91.35403970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8126239E-01 (-0.1287362E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0565478 magnetization
Broyden mixing:
rms(total) = 0.42001E-01 rms(broyden)= 0.41980E-01
rms(prec ) = 0.84551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
2.4368 1.0917 1.0917 1.6794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3046.69634140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34060776
PAW double counting = 5878.80621911 -5817.35121797
entropy T*S EENTRO = 0.01451980
eigenvalues EBANDS = -582.71748359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26779747 eV
energy without entropy = -91.28231727 energy(sigma->0) = -91.27263740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8621417E-02 (-0.3944801E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0470690 magnetization
Broyden mixing:
rms(total) = 0.28417E-01 rms(broyden)= 0.28407E-01
rms(prec ) = 0.51903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
2.4939 2.4939 0.9600 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3056.20183029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70940148
PAW double counting = 5890.25977674 -5828.81629556
entropy T*S EENTRO = 0.01491387
eigenvalues EBANDS = -573.56104110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25917605 eV
energy without entropy = -91.27408993 energy(sigma->0) = -91.26414734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4378424E-02 (-0.1118190E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0534964 magnetization
Broyden mixing:
rms(total) = 0.14267E-01 rms(broyden)= 0.14260E-01
rms(prec ) = 0.29601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6195
2.7352 2.0129 1.6740 0.9674 1.1637 1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3057.87268384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63505864
PAW double counting = 5811.01323781 -5749.52617602
entropy T*S EENTRO = 0.01515191
eigenvalues EBANDS = -571.86404179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26355448 eV
energy without entropy = -91.27870638 energy(sigma->0) = -91.26860511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2845682E-02 (-0.2323030E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0528519 magnetization
Broyden mixing:
rms(total) = 0.89949E-02 rms(broyden)= 0.89943E-02
rms(prec ) = 0.18562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7999
3.6815 2.5464 2.0814 1.1510 1.1510 0.9616 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3060.62269361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73363814
PAW double counting = 5833.48685660 -5771.99963887
entropy T*S EENTRO = 0.01501810
eigenvalues EBANDS = -569.21547934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26640016 eV
energy without entropy = -91.28141826 energy(sigma->0) = -91.27140619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3927363E-02 (-0.1672104E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0518478 magnetization
Broyden mixing:
rms(total) = 0.54034E-02 rms(broyden)= 0.54010E-02
rms(prec ) = 0.97319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
3.7366 2.4122 2.1957 0.9359 1.1233 1.1233 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3062.43902125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74685839
PAW double counting = 5828.33163235 -5766.83978350
entropy T*S EENTRO = 0.01499912
eigenvalues EBANDS = -567.42091145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27032752 eV
energy without entropy = -91.28532665 energy(sigma->0) = -91.27532723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2564882E-02 (-0.6535808E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0525138 magnetization
Broyden mixing:
rms(total) = 0.39424E-02 rms(broyden)= 0.39405E-02
rms(prec ) = 0.68229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
5.0283 2.4518 2.4518 1.1453 1.1453 0.9145 1.0275 1.2144 1.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3062.73186578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74419341
PAW double counting = 5829.79370750 -5768.30235728
entropy T*S EENTRO = 0.01524832
eigenvalues EBANDS = -567.12771740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27289240 eV
energy without entropy = -91.28814072 energy(sigma->0) = -91.27797518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2016060E-02 (-0.4211525E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0513869 magnetization
Broyden mixing:
rms(total) = 0.34023E-02 rms(broyden)= 0.34007E-02
rms(prec ) = 0.50214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8805
5.8456 2.7476 2.0743 2.0743 1.1265 1.1265 0.9391 0.9391 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.18521516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75478065
PAW double counting = 5836.25034423 -5774.76291875
entropy T*S EENTRO = 0.01525264
eigenvalues EBANDS = -566.68305090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27490846 eV
energy without entropy = -91.29016110 energy(sigma->0) = -91.27999268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1018896E-02 (-0.1521626E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0513865 magnetization
Broyden mixing:
rms(total) = 0.15742E-02 rms(broyden)= 0.15733E-02
rms(prec ) = 0.26083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
6.7258 3.0339 2.5137 1.9307 1.1732 1.1732 0.9409 1.0905 1.0905 1.0306
1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.15205880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74680507
PAW double counting = 5833.53008597 -5772.04180436
entropy T*S EENTRO = 0.01518234
eigenvalues EBANDS = -566.71003639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27592736 eV
energy without entropy = -91.29110970 energy(sigma->0) = -91.28098814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8183038E-03 (-0.1414889E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0518296 magnetization
Broyden mixing:
rms(total) = 0.15485E-02 rms(broyden)= 0.15476E-02
rms(prec ) = 0.20497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9731
7.0325 3.3877 2.5209 2.1330 1.4998 0.9923 0.9923 1.1499 1.1499 0.9566
0.9566 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.08961380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74305911
PAW double counting = 5832.79300783 -5771.30329588
entropy T*S EENTRO = 0.01514117
eigenvalues EBANDS = -566.77094292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27674566 eV
energy without entropy = -91.29188683 energy(sigma->0) = -91.28179272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2159361E-03 (-0.1767221E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0518163 magnetization
Broyden mixing:
rms(total) = 0.97261E-03 rms(broyden)= 0.97252E-03
rms(prec ) = 0.12507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9930
7.2263 3.5780 2.5024 2.5024 1.4877 1.0962 1.0962 1.1649 1.1649 1.1380
1.1380 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.07897476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74170106
PAW double counting = 5831.46233221 -5769.97249310
entropy T*S EENTRO = 0.01517674
eigenvalues EBANDS = -566.78060255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27696160 eV
energy without entropy = -91.29213834 energy(sigma->0) = -91.28202051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1391856E-03 (-0.4921344E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0516379 magnetization
Broyden mixing:
rms(total) = 0.80686E-03 rms(broyden)= 0.80584E-03
rms(prec ) = 0.10359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.3944 4.1040 2.4826 2.4826 1.8623 1.1250 1.1250 1.1505 1.1505 1.0897
1.0897 0.9365 0.9446 0.9446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.07052567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74131278
PAW double counting = 5831.41026349 -5769.92049376
entropy T*S EENTRO = 0.01521211
eigenvalues EBANDS = -566.78876855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27710079 eV
energy without entropy = -91.29231290 energy(sigma->0) = -91.28217149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3041022E-04 (-0.6900601E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0516803 magnetization
Broyden mixing:
rms(total) = 0.31960E-03 rms(broyden)= 0.31944E-03
rms(prec ) = 0.41556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
7.7453 4.4756 2.7780 2.3578 1.9672 1.0811 1.0811 1.1629 1.1629 0.9265
0.9448 1.0364 1.0364 1.0329 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.06648259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74161474
PAW double counting = 5831.79446523 -5770.30456829
entropy T*S EENTRO = 0.01518082
eigenvalues EBANDS = -566.79323993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27713120 eV
energy without entropy = -91.29231202 energy(sigma->0) = -91.28219147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1540634E-04 (-0.3799556E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0516249 magnetization
Broyden mixing:
rms(total) = 0.15051E-03 rms(broyden)= 0.15031E-03
rms(prec ) = 0.21796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.7926 4.7123 2.6874 2.5850 1.8258 1.1359 1.1359 1.6068 1.1326 1.1326
1.1373 1.1373 0.9245 0.9245 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.07691480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74236827
PAW double counting = 5832.05781115 -5770.56812548
entropy T*S EENTRO = 0.01518527
eigenvalues EBANDS = -566.78336983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27714660 eV
energy without entropy = -91.29233187 energy(sigma->0) = -91.28220836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1684841E-04 (-0.1906368E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0516319 magnetization
Broyden mixing:
rms(total) = 0.11670E-03 rms(broyden)= 0.11665E-03
rms(prec ) = 0.15287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
7.9877 4.9119 2.8921 2.6939 2.2956 1.9861 1.0906 1.0906 1.1407 1.1407
1.0189 1.0189 1.0315 1.0315 0.9245 0.9245 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.07205683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74210317
PAW double counting = 5832.03229406 -5770.54271318
entropy T*S EENTRO = 0.01518389
eigenvalues EBANDS = -566.78787338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27716345 eV
energy without entropy = -91.29234734 energy(sigma->0) = -91.28222475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2857942E-05 (-0.7671833E-07)
number of electron 49.9999983 magnetization
augmentation part 2.0516319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.70074762
-Hartree energ DENC = -3063.07148125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74210720
PAW double counting = 5832.06407743 -5770.57449102
entropy T*S EENTRO = 0.01517920
eigenvalues EBANDS = -566.78845669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27716631 eV
energy without entropy = -91.29234551 energy(sigma->0) = -91.28222604
--------------------------------------------------------------------------------------------------------
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 -79.7129 2 -79.7112 3 -79.6954 4 -79.7377 5 -93.1403
6 -93.1608 7 -93.1802 8 -93.1839 9 -39.6679 10 -39.6196
11 -39.6630 12 -39.6320 13 -39.7858 14 -39.7678 15 -40.5887
16 -39.7343 17 -39.6844 18 -40.5777
E-fermi : -5.7101 XC(G=0): -2.5803 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8140 2.00000
3 -23.7519 2.00000
4 -23.2475 2.00000
5 -14.2053 2.00000
6 -13.0674 2.00000
7 -12.9666 2.00000
8 -11.0206 2.00000
9 -10.3661 2.00000
10 -9.6209 2.00000
11 -9.3685 2.00000
12 -9.3100 2.00000
13 -9.1947 2.00000
14 -9.0154 2.00000
15 -8.7271 2.00000
16 -8.6427 2.00000
17 -8.1024 2.00000
18 -7.6834 2.00000
19 -7.5163 2.00000
20 -7.2181 2.00000
21 -7.0294 2.00000
22 -6.8963 2.00000
23 -6.2854 2.00037
24 -6.1323 2.01099
25 -5.8688 1.97669
26 0.1806 0.00000
27 0.3568 0.00000
28 0.5367 0.00000
29 0.5925 0.00000
30 0.7010 0.00000
31 1.1595 0.00000
32 1.3778 0.00000
33 1.5143 0.00000
34 1.5403 0.00000
35 1.7531 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3305 2.00000
2 -23.8146 2.00000
3 -23.7522 2.00000
4 -23.2481 2.00000
5 -14.2055 2.00000
6 -13.0679 2.00000
7 -12.9670 2.00000
8 -11.0211 2.00000
9 -10.3648 2.00000
10 -9.6222 2.00000
11 -9.3682 2.00000
12 -9.3110 2.00000
13 -9.1971 2.00000
14 -9.0154 2.00000
15 -8.7261 2.00000
16 -8.6439 2.00000
17 -8.1026 2.00000
18 -7.6847 2.00000
19 -7.5176 2.00000
20 -7.2182 2.00000
21 -7.0305 2.00000
22 -6.8970 2.00000
23 -6.2851 2.00037
24 -6.1322 2.01102
25 -5.8740 1.98960
26 0.2961 0.00000
27 0.3359 0.00000
28 0.4957 0.00000
29 0.7022 0.00000
30 0.7935 0.00000
31 0.9412 0.00000
32 1.2858 0.00000
33 1.4832 0.00000
34 1.5192 0.00000
35 1.7318 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3304 2.00000
2 -23.8145 2.00000
3 -23.7524 2.00000
4 -23.2480 2.00000
5 -14.2048 2.00000
6 -13.0696 2.00000
7 -12.9680 2.00000
8 -11.0206 2.00000
9 -10.2922 2.00000
10 -9.6995 2.00000
11 -9.4981 2.00000
12 -9.3343 2.00000
13 -9.2026 2.00000
14 -8.8240 2.00000
15 -8.7229 2.00000
16 -8.6357 2.00000
17 -8.1320 2.00000
18 -7.6833 2.00000
19 -7.5157 2.00000
20 -7.2135 2.00000
21 -7.0434 2.00000
22 -6.9036 2.00000
23 -6.2808 2.00041
24 -6.1316 2.01113
25 -5.8725 1.98595
26 0.2507 0.00000
27 0.2839 0.00000
28 0.5213 0.00000
29 0.5519 0.00000
30 0.9437 0.00000
31 0.9847 0.00000
32 1.3421 0.00000
33 1.5614 0.00000
34 1.6994 0.00000
35 1.8037 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3304 2.00000
2 -23.8146 2.00000
3 -23.7522 2.00000
4 -23.2481 2.00000
5 -14.2055 2.00000
6 -13.0677 2.00000
7 -12.9669 2.00000
8 -11.0212 2.00000
9 -10.3661 2.00000
10 -9.6215 2.00000
11 -9.3690 2.00000
12 -9.3105 2.00000
13 -9.1953 2.00000
14 -9.0161 2.00000
15 -8.7279 2.00000
16 -8.6425 2.00000
17 -8.1031 2.00000
18 -7.6842 2.00000
19 -7.5170 2.00000
20 -7.2190 2.00000
21 -7.0286 2.00000
22 -6.8972 2.00000
23 -6.2877 2.00035
24 -6.1324 2.01099
25 -5.8704 1.98085
26 0.2288 0.00000
27 0.4549 0.00000
28 0.5156 0.00000
29 0.6949 0.00000
30 0.7123 0.00000
31 0.7885 0.00000
32 1.3401 0.00000
33 1.4470 0.00000
34 1.6937 0.00000
35 1.7285 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3303 2.00000
2 -23.8146 2.00000
3 -23.7522 2.00000
4 -23.2481 2.00000
5 -14.2048 2.00000
6 -13.0698 2.00000
7 -12.9680 2.00000
8 -11.0205 2.00000
9 -10.2904 2.00000
10 -9.6996 2.00000
11 -9.4986 2.00000
12 -9.3347 2.00000
13 -9.2045 2.00000
14 -8.8231 2.00000
15 -8.7216 2.00000
16 -8.6363 2.00000
17 -8.1316 2.00000
18 -7.6836 2.00000
19 -7.5161 2.00000
20 -7.2128 2.00000
21 -7.0439 2.00000
22 -6.9032 2.00000
23 -6.2798 2.00043
24 -6.1311 2.01123
25 -5.8770 1.99659
26 0.2931 0.00000
27 0.3420 0.00000
28 0.4948 0.00000
29 0.6419 0.00000
30 0.9377 0.00000
31 1.0403 0.00000
32 1.3946 0.00000
33 1.4179 0.00000
34 1.5114 0.00000
35 1.6302 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3304 2.00000
2 -23.8144 2.00000
3 -23.7523 2.00000
4 -23.2480 2.00000
5 -14.2048 2.00000
6 -13.0696 2.00000
7 -12.9680 2.00000
8 -11.0205 2.00000
9 -10.2918 2.00000
10 -9.6994 2.00000
11 -9.4983 2.00000
12 -9.3343 2.00000
13 -9.2029 2.00000
14 -8.8239 2.00000
15 -8.7230 2.00000
16 -8.6351 2.00000
17 -8.1323 2.00000
18 -7.6833 2.00000
19 -7.5158 2.00000
20 -7.2134 2.00000
21 -7.0422 2.00000
22 -6.9034 2.00000
23 -6.2823 2.00040
24 -6.1310 2.01126
25 -5.8733 1.98790
26 0.2079 0.00000
27 0.3331 0.00000
28 0.5753 0.00000
29 0.6413 0.00000
30 0.9253 0.00000
31 1.1085 0.00000
32 1.2640 0.00000
33 1.4239 0.00000
34 1.4911 0.00000
35 1.7255 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3304 2.00000
2 -23.8146 2.00000
3 -23.7521 2.00000
4 -23.2481 2.00000
5 -14.2055 2.00000
6 -13.0678 2.00000
7 -12.9669 2.00000
8 -11.0211 2.00000
9 -10.3645 2.00000
10 -9.6224 2.00000
11 -9.3683 2.00000
12 -9.3110 2.00000
13 -9.1972 2.00000
14 -9.0158 2.00000
15 -8.7260 2.00000
16 -8.6432 2.00000
17 -8.1031 2.00000
18 -7.6844 2.00000
19 -7.5176 2.00000
20 -7.2181 2.00000
21 -7.0292 2.00000
22 -6.8970 2.00000
23 -6.2865 2.00036
24 -6.1314 2.01118
25 -5.8752 1.99256
26 0.2637 0.00000
27 0.4245 0.00000
28 0.4921 0.00000
29 0.7220 0.00000
30 0.9217 0.00000
31 0.9630 0.00000
32 1.1762 0.00000
33 1.3653 0.00000
34 1.6213 0.00000
35 1.6777 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8142 2.00000
3 -23.7519 2.00000
4 -23.2477 2.00000
5 -14.2047 2.00000
6 -13.0695 2.00000
7 -12.9678 2.00000
8 -11.0201 2.00000
9 -10.2900 2.00000
10 -9.6993 2.00000
11 -9.4985 2.00000
12 -9.3343 2.00000
13 -9.2046 2.00000
14 -8.8227 2.00000
15 -8.7214 2.00000
16 -8.6354 2.00000
17 -8.1317 2.00000
18 -7.6829 2.00000
19 -7.5156 2.00000
20 -7.2119 2.00000
21 -7.0421 2.00000
22 -6.9025 2.00000
23 -6.2807 2.00042
24 -6.1297 2.01151
25 -5.8774 1.99746
26 0.2300 0.00000
27 0.3809 0.00000
28 0.5390 0.00000
29 0.6588 0.00000
30 1.0816 0.00000
31 1.1856 0.00000
32 1.3727 0.00000
33 1.4296 0.00000
34 1.4952 0.00000
35 1.6757 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
13.687 -16.770 -0.027 -0.020 -0.002 0.034 0.026 0.002
-16.770 20.579 0.035 0.026 0.002 -0.044 -0.033 -0.003
-0.027 0.035 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.020 0.026 0.013 -10.253 0.062 -0.017 12.666 -0.083
-0.002 0.002 -0.040 0.062 -10.358 0.053 -0.083 12.807
0.034 -0.044 12.655 -0.017 0.053 -15.552 0.023 -0.071
0.026 -0.033 -0.017 12.666 -0.083 0.023 -15.566 0.111
0.002 -0.003 0.053 -0.083 12.807 -0.071 0.111 -15.755
total augmentation occupancy for first ion, spin component: 1
3.017 0.578 0.095 0.068 0.005 0.038 0.028 0.002
0.578 0.139 0.089 0.066 0.005 0.017 0.013 0.001
0.095 0.089 2.250 -0.031 0.079 0.269 -0.019 0.054
0.068 0.066 -0.031 2.288 -0.119 -0.018 0.284 -0.084
0.005 0.005 0.079 -0.119 2.486 0.054 -0.084 0.426
0.038 0.017 0.269 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.019 0.284 -0.084 -0.006 0.041 -0.024
0.002 0.001 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 335.21458 1129.69283 -369.20877 -68.95714 -136.05038 -690.73188
Hartree 988.68633 1606.41706 467.96939 -51.09335 -89.51441 -448.88382
E(xc) -204.35136 -203.95515 -204.74214 0.05288 -0.17540 -0.62350
Local -1898.76224 -3297.02086 -689.09484 121.45084 218.74752 1116.11170
n-local 14.73188 14.75816 15.63553 -1.06866 0.93660 1.04435
augment 7.38057 6.97883 7.87904 0.09373 0.08893 0.73766
Kinetic 745.94115 733.37765 760.48494 -0.43474 5.80827 22.37307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6260263 -2.2184241 -3.5437884 0.0435703 -0.1588690 0.0275718
in kB -5.8095371 -3.5543088 -5.6777774 0.0698073 -0.2545363 0.0441750
external PRESSURE = -5.0138744 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.174E+03 0.597E+02 0.352E+02 -.185E+03 -.680E+02 0.643E+00 0.112E+02 0.836E+01 0.196E-03 -.114E-03 -.969E-04
-.187E+03 -.688E+02 0.102E+03 0.204E+03 0.754E+02 -.110E+03 -.168E+02 -.656E+01 0.783E+01 0.224E-03 0.191E-03 -.192E-03
0.971E+02 0.576E+02 -.209E+03 -.987E+02 -.640E+02 0.233E+03 0.156E+01 0.637E+01 -.233E+02 -.373E-03 0.868E-04 0.108E-03
0.128E+03 -.121E+03 0.848E+02 -.144E+03 0.120E+03 -.101E+03 0.162E+02 0.109E+01 0.157E+02 0.342E-04 0.208E-03 -.123E-03
0.102E+03 0.148E+03 -.163E+02 -.104E+03 -.151E+03 0.164E+02 0.253E+01 0.271E+01 -.141E+00 -.318E-03 -.244E-03 0.104E-03
-.163E+03 0.907E+02 0.384E+02 0.166E+03 -.923E+02 -.383E+02 -.313E+01 0.151E+01 0.245E-02 0.302E-03 0.494E-03 -.184E-03
0.100E+03 -.111E+03 -.127E+03 -.101E+03 0.113E+03 0.129E+03 0.835E+00 -.209E+01 -.167E+01 -.360E-04 0.249E-03 0.217E-04
-.494E+02 -.160E+03 0.766E+02 0.500E+02 0.163E+03 -.772E+02 -.723E+00 -.324E+01 0.641E+00 0.184E-03 -.223E-03 -.431E-04
0.554E+01 0.411E+02 -.311E+02 -.533E+01 -.436E+02 0.330E+02 -.253E+00 0.259E+01 -.190E+01 -.206E-04 -.687E-04 0.181E-04
0.437E+02 0.193E+02 0.283E+02 -.459E+02 -.196E+02 -.303E+02 0.235E+01 0.224E+00 0.207E+01 -.325E-04 -.179E-04 -.695E-07
-.270E+02 0.264E+02 0.409E+02 0.279E+02 -.277E+02 -.435E+02 -.963E+00 0.143E+01 0.267E+01 0.180E-04 0.231E-04 -.156E-04
-.433E+02 0.131E+02 -.290E+02 0.454E+02 -.135E+02 0.313E+02 -.209E+01 0.286E+00 -.235E+01 0.161E-04 0.344E-04 -.160E-04
0.491E+02 -.201E+02 -.117E+02 -.522E+02 0.209E+02 0.117E+02 0.310E+01 -.870E+00 0.425E-01 0.250E-05 0.102E-04 0.219E-04
-.115E+02 -.292E+02 -.456E+02 0.132E+02 0.307E+02 0.479E+02 -.166E+01 -.149E+01 -.226E+01 -.282E-05 0.457E-04 0.354E-04
-.784E+00 -.114E+02 0.141E+02 0.272E+01 0.153E+02 -.169E+02 -.190E+01 -.393E+01 0.263E+01 0.461E-06 -.260E-04 0.355E-04
0.334E+01 -.266E+02 0.483E+02 -.394E+01 0.276E+02 -.512E+02 0.583E+00 -.100E+01 0.299E+01 0.299E-04 -.505E-05 0.504E-05
-.272E+02 -.411E+02 -.180E+02 0.286E+02 0.433E+02 0.198E+02 -.129E+01 -.218E+01 -.189E+01 -.220E-04 -.149E-04 -.252E-04
0.163E+02 0.817E+01 -.112E+02 -.182E+02 -.122E+02 0.139E+02 0.190E+01 0.392E+01 -.264E+01 0.302E-04 0.346E-04 0.497E-05
-----------------------------------------------------------------------------------------------
-.849E+00 -.100E+02 -.675E+01 0.249E-13 0.835E-13 0.320E-13 0.836E+00 0.100E+02 0.675E+01 0.232E-03 0.663E-03 -.341E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73833 2.31608 4.95402 -0.026036 0.035166 0.048714
5.99053 4.62114 4.23086 -0.190873 0.012936 0.043761
3.06966 3.48613 6.77810 0.006715 0.009711 -0.007839
3.50921 5.46254 5.02522 0.189360 0.119282 -0.080713
3.33779 2.17924 5.80706 0.049895 -0.044189 -0.065167
6.16165 3.01126 4.51902 -0.029066 -0.079766 0.014990
2.90504 5.10463 6.51910 0.052285 -0.002791 -0.074876
4.95518 5.89651 4.34436 -0.051242 -0.023696 0.035728
3.45042 0.98695 6.68444 -0.037282 0.077838 0.029977
2.21749 2.06918 4.82436 0.079950 -0.051487 0.049186
6.61717 2.34058 3.26830 -0.005965 0.059623 0.068487
7.14610 2.86891 5.62835 -0.001935 -0.057160 -0.021476
1.47476 5.50195 6.50794 -0.033542 -0.050881 0.052553
3.68327 5.80940 7.57577 -0.027900 0.021093 0.002736
3.43406 9.17483 5.03333 0.043894 0.034906 -0.088323
4.68237 6.37117 2.96139 -0.019672 0.058625 0.082230
5.57091 6.92693 5.23028 0.058521 -0.012124 -0.117882
3.15692 8.59774 5.41866 -0.057108 -0.107087 0.027914
-----------------------------------------------------------------------------------
total drift: -0.013038 0.001446 0.003997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2771663085 eV
energy without entropy= -91.2923455112 energy(sigma->0) = -91.28222604
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.216
2 1.237 2.971 0.005 4.213
3 1.240 2.963 0.006 4.209
4 1.239 2.961 0.005 4.206
5 0.673 0.951 0.302 1.926
6 0.671 0.951 0.306 1.929
7 0.676 0.959 0.301 1.935
8 0.674 0.950 0.299 1.922
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.23 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.295
User time (sec): 161.463
System time (sec): 0.832
Elapsed time (sec): 162.519
Maximum memory used (kb): 891252.
Average memory used (kb): N/A
Minor page faults: 161618
Major page faults: 0
Voluntary context switches: 5174