./iterations/neb0_image04_iter24_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:34:58
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 0.470 0.227 0.482- 6 1.66 5 1.66
2 0.540 0.478 0.390- 8 1.70 6 1.70
3 0.332 0.376 0.660- 7 1.62 5 1.63
4 0.327 0.632 0.579- 18 0.94 7 1.73
5 0.332 0.238 0.574- 10 1.51 9 1.51 3 1.63 1 1.66
6 0.597 0.324 0.437- 12 1.52 11 1.52 1 1.66 2 1.70
7 0.277 0.523 0.703- 14 1.44 13 1.45 3 1.62 4 1.73
8 0.510 0.644 0.403- 17 1.48 16 1.48 15 1.63 2 1.70
9 0.330 0.115 0.662- 5 1.51
10 0.215 0.235 0.479- 5 1.51
11 0.666 0.242 0.328- 6 1.52
12 0.693 0.330 0.553- 6 1.52
13 0.132 0.515 0.707- 7 1.45
14 0.341 0.556 0.828- 7 1.44
15 0.382 0.746 0.392- 8 1.63
16 0.567 0.690 0.274- 8 1.48
17 0.583 0.678 0.526- 8 1.48
18 0.317 0.723 0.555- 4 0.94
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)
0.470030210 0.227324110 0.482389360
0.540416650 0.477625020 0.389903310
0.331726460 0.375891620 0.660392640
0.327328550 0.632401970 0.578695410
0.332184340 0.238430180 0.573605620
0.596547830 0.323795890 0.436641490
0.276767880 0.522730100 0.702655540
0.509598250 0.644418750 0.402813920
0.329660470 0.115150160 0.661613030
0.215093370 0.234855670 0.478932290
0.665506450 0.242494050 0.328005740
0.693072720 0.330291060 0.553321960
0.132076830 0.514977780 0.707472510
0.340661010 0.555508580 0.827597170
0.381695990 0.745552750 0.391875430
0.567344900 0.690085870 0.274444450
0.583246020 0.678412590 0.526147610
0.317128210 0.722571830 0.554550550
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)
0.47003021 0.22732411 0.48238936
0.54041665 0.47762502 0.38990331
0.33172646 0.37589162 0.66039264
0.32732855 0.63240197 0.57869541
0.33218434 0.23843018 0.57360562
0.59654783 0.32379589 0.43664149
0.27676788 0.52273010 0.70265554
0.50959825 0.64441875 0.40281392
0.32966047 0.11515016 0.66161303
0.21509337 0.23485567 0.47893229
0.66550645 0.24249405 0.32800574
0.69307272 0.33029106 0.55332196
0.13207683 0.51497778 0.70747251
0.34066101 0.55550858 0.82759717
0.38169599 0.74555275 0.39187543
0.56734490 0.69008587 0.27444445
0.58324602 0.67841259 0.52614761
0.31712821 0.72257183 0.55455055
position of ions in cartesian coordinates (Angst):
4.70030210 2.27324110 4.82389360
5.40416650 4.77625020 3.89903310
3.31726460 3.75891620 6.60392640
3.27328550 6.32401970 5.78695410
3.32184340 2.38430180 5.73605620
5.96547830 3.23795890 4.36641490
2.76767880 5.22730100 7.02655540
5.09598250 6.44418750 4.02813920
3.29660470 1.15150160 6.61613030
2.15093370 2.34855670 4.78932290
6.65506450 2.42494050 3.28005740
6.93072720 3.30291060 5.53321960
1.32076830 5.14977780 7.07472510
3.40661010 5.55508580 8.27597170
3.81695990 7.45552750 3.91875430
5.67344900 6.90085870 2.74444450
5.83246020 6.78412590 5.26147610
3.17128210 7.22571830 5.54550550
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.3651719E+03 (-0.1429157E+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 = 972.08191698
-Hartree energ DENC = -2771.84543882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84335253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01204770
eigenvalues EBANDS = -267.62070488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.17189610 eV
energy without entropy = 365.18394380 energy(sigma->0) = 365.17591200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3601235E+03 (-0.3474348E+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 = 972.08191698
-Hartree energ DENC = -2771.84543882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84335253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00643405
eigenvalues EBANDS = -627.76265214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.04843059 eV
energy without entropy = 5.04199655 energy(sigma->0) = 5.04628591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9906649E+02 (-0.9866544E+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 = 972.08191698
-Hartree energ DENC = -2771.84543882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84335253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01324538
eigenvalues EBANDS = -726.83594896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.01805490 eV
energy without entropy = -94.03130027 energy(sigma->0) = -94.02247002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4716898E+01 (-0.4703033E+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 = 972.08191698
-Hartree energ DENC = -2771.84543882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84335253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01170863
eigenvalues EBANDS = -731.55131001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.73495269 eV
energy without entropy = -98.74666132 energy(sigma->0) = -98.73885557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9927809E-01 (-0.9922801E-01)
number of electron 50.0000121 magnetization
augmentation part 2.6826545 magnetization
Broyden mixing:
rms(total) = 0.21700E+01 rms(broyden)= 0.21689E+01
rms(prec ) = 0.26875E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2771.84543882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84335253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01169393
eigenvalues EBANDS = -731.65057340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.83423078 eV
energy without entropy = -98.84592471 energy(sigma->0) = -98.83812876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8511600E+01 (-0.3078355E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1121551 magnetization
Broyden mixing:
rms(total) = 0.11258E+01 rms(broyden)= 0.11254E+01
rms(prec ) = 0.12613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
1.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2873.14413314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.46726630
PAW double counting = 3006.62151306 -2944.98374509
entropy T*S EENTRO = 0.02526178
eigenvalues EBANDS = -627.02586140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32263031 eV
energy without entropy = -90.34789209 energy(sigma->0) = -90.33105090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8016492E+00 (-0.1666452E+00)
number of electron 50.0000094 magnetization
augmentation part 2.0288130 magnetization
Broyden mixing:
rms(total) = 0.47618E+00 rms(broyden)= 0.47612E+00
rms(prec ) = 0.58675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
1.1312 1.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2896.84272122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.38134699
PAW double counting = 4455.03622736 -4393.48508053
entropy T*S EENTRO = 0.02512426
eigenvalues EBANDS = -604.35294611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52098107 eV
energy without entropy = -89.54610534 energy(sigma->0) = -89.52935583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3908313E+00 (-0.5953451E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0503181 magnetization
Broyden mixing:
rms(total) = 0.16782E+00 rms(broyden)= 0.16781E+00
rms(prec ) = 0.23247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.1519 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2911.68987638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59429491
PAW double counting = 5087.97571099 -5026.42539876
entropy T*S EENTRO = 0.02330810
eigenvalues EBANDS = -590.32525676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13014973 eV
energy without entropy = -89.15345783 energy(sigma->0) = -89.13791909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9291336E-01 (-0.1361709E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0511679 magnetization
Broyden mixing:
rms(total) = 0.44330E-01 rms(broyden)= 0.44309E-01
rms(prec ) = 0.90410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.3507 1.0828 1.0828 1.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2927.82543437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60017696
PAW double counting = 5328.78404366 -5267.29320073
entropy T*S EENTRO = 0.02330866
eigenvalues EBANDS = -575.04319872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03723637 eV
energy without entropy = -89.06054502 energy(sigma->0) = -89.04500592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9840489E-02 (-0.3646392E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0424833 magnetization
Broyden mixing:
rms(total) = 0.30985E-01 rms(broyden)= 0.30975E-01
rms(prec ) = 0.58762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
2.3228 2.3228 0.9310 1.1214 1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2935.77227158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93709602
PAW double counting = 5355.82289451 -5294.34406169
entropy T*S EENTRO = 0.02315235
eigenvalues EBANDS = -567.41127365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02739588 eV
energy without entropy = -89.05054822 energy(sigma->0) = -89.03511332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3484450E-02 (-0.1052492E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0481651 magnetization
Broyden mixing:
rms(total) = 0.14346E-01 rms(broyden)= 0.14339E-01
rms(prec ) = 0.33634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.4854 2.4377 1.1116 1.1116 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2938.23324435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91706791
PAW double counting = 5294.06138743 -5232.54440554
entropy T*S EENTRO = 0.02264889
eigenvalues EBANDS = -564.97140284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03088033 eV
energy without entropy = -89.05352922 energy(sigma->0) = -89.03842996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1361733E-02 (-0.2012485E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0469157 magnetization
Broyden mixing:
rms(total) = 0.11562E-01 rms(broyden)= 0.11560E-01
rms(prec ) = 0.24555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
3.0245 2.5779 0.9360 1.3392 1.3392 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2940.53757010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99716301
PAW double counting = 5301.79577778 -5240.27715804
entropy T*S EENTRO = 0.02269578
eigenvalues EBANDS = -562.75021867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03224206 eV
energy without entropy = -89.05493784 energy(sigma->0) = -89.03980732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.5252188E-02 (-0.4700132E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0452358 magnetization
Broyden mixing:
rms(total) = 0.97290E-02 rms(broyden)= 0.97221E-02
rms(prec ) = 0.15394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6154
3.3464 2.3610 2.1435 1.1133 1.1133 0.9292 0.9583 0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2942.75774094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02710450
PAW double counting = 5299.52208947 -5237.99408144
entropy T*S EENTRO = 0.02279294
eigenvalues EBANDS = -560.57472696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03749425 eV
energy without entropy = -89.06028719 energy(sigma->0) = -89.04509189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2007206E-02 (-0.9446982E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0454128 magnetization
Broyden mixing:
rms(total) = 0.49337E-02 rms(broyden)= 0.49330E-02
rms(prec ) = 0.89651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
3.8490 2.5140 2.3290 1.0886 1.0886 1.1437 1.1437 0.9296 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.31662335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04099804
PAW double counting = 5303.58177431 -5242.05374422
entropy T*S EENTRO = 0.02275814
eigenvalues EBANDS = -560.03173255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03950145 eV
energy without entropy = -89.06225959 energy(sigma->0) = -89.04708750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2845495E-02 (-0.1497341E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0457188 magnetization
Broyden mixing:
rms(total) = 0.57203E-02 rms(broyden)= 0.57159E-02
rms(prec ) = 0.81890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
5.2953 2.7220 2.2064 1.3654 1.0873 1.0873 0.9588 0.9588 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.64250513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03621148
PAW double counting = 5301.22931019 -5239.70177160
entropy T*S EENTRO = 0.02276615
eigenvalues EBANDS = -559.70342621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04234695 eV
energy without entropy = -89.06511310 energy(sigma->0) = -89.04993566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.9379963E-03 (-0.1974327E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0455111 magnetization
Broyden mixing:
rms(total) = 0.28942E-02 rms(broyden)= 0.28938E-02
rms(prec ) = 0.44332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8179
5.7922 2.6448 2.6448 1.6037 1.0434 1.0434 1.1201 1.1201 1.2020 0.9467
0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.70967925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03148284
PAW double counting = 5300.62144104 -5239.09379579
entropy T*S EENTRO = 0.02280731
eigenvalues EBANDS = -559.63260928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04328494 eV
energy without entropy = -89.06609226 energy(sigma->0) = -89.05088738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1302050E-02 (-0.3452887E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0455445 magnetization
Broyden mixing:
rms(total) = 0.16730E-02 rms(broyden)= 0.16700E-02
rms(prec ) = 0.23924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
6.7475 3.1810 2.6292 2.0048 0.9851 0.9851 1.2744 1.0904 1.0904 0.9692
0.9692 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.81027436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03139659
PAW double counting = 5301.58837082 -5240.06134256
entropy T*S EENTRO = 0.02283903
eigenvalues EBANDS = -559.53264469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04458699 eV
energy without entropy = -89.06742603 energy(sigma->0) = -89.05220001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4196485E-03 (-0.5314421E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0455806 magnetization
Broyden mixing:
rms(total) = 0.19782E-02 rms(broyden)= 0.19779E-02
rms(prec ) = 0.25317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9201
7.0781 3.5955 2.4916 2.2904 1.0122 1.0122 1.4270 1.0793 1.0793 1.0668
1.0668 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.74694489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02699474
PAW double counting = 5301.50049451 -5239.97350543
entropy T*S EENTRO = 0.02285556
eigenvalues EBANDS = -559.59196931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04500664 eV
energy without entropy = -89.06786221 energy(sigma->0) = -89.05262516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1512867E-03 (-0.2110240E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0455692 magnetization
Broyden mixing:
rms(total) = 0.86529E-03 rms(broyden)= 0.86503E-03
rms(prec ) = 0.11431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.3585 3.8268 2.4862 2.4862 1.0502 1.0502 1.4223 1.4223 1.1313 1.1313
0.9060 0.9060 0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.73324297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02596145
PAW double counting = 5301.35015372 -5239.82296509
entropy T*S EENTRO = 0.02285829
eigenvalues EBANDS = -559.60499151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04515793 eV
energy without entropy = -89.06801622 energy(sigma->0) = -89.05277736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1004132E-03 (-0.4926547E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0455200 magnetization
Broyden mixing:
rms(total) = 0.88879E-03 rms(broyden)= 0.88776E-03
rms(prec ) = 0.11189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
7.4905 4.0022 2.5029 2.5029 1.0724 1.0724 1.5528 1.4384 1.1434 1.1434
1.1121 1.1121 0.8764 0.8764 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.73185399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02644061
PAW double counting = 5301.59503088 -5240.06784709
entropy T*S EENTRO = 0.02285508
eigenvalues EBANDS = -559.60695201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04525834 eV
energy without entropy = -89.06811342 energy(sigma->0) = -89.05287670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2305070E-04 (-0.4772502E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0455512 magnetization
Broyden mixing:
rms(total) = 0.37680E-03 rms(broyden)= 0.37671E-03
rms(prec ) = 0.47832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.7322 4.4878 2.6808 2.6110 2.0014 1.4910 1.1001 1.1001 1.1373 1.1373
1.0872 1.0872 0.9620 0.9620 0.9275 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.72898954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02633768
PAW double counting = 5301.45484922 -5239.92762927
entropy T*S EENTRO = 0.02285520
eigenvalues EBANDS = -559.60977286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04528139 eV
energy without entropy = -89.06813659 energy(sigma->0) = -89.05289979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1784980E-04 (-0.5730469E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0455660 magnetization
Broyden mixing:
rms(total) = 0.10982E-03 rms(broyden)= 0.10938E-03
rms(prec ) = 0.15174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9258
7.7679 4.7156 2.8897 2.4889 2.0931 1.5762 1.1407 1.1407 1.0330 1.0330
1.0947 1.0947 1.0677 0.9763 0.8886 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.72737696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02633060
PAW double counting = 5301.36249873 -5239.83528324
entropy T*S EENTRO = 0.02285437
eigenvalues EBANDS = -559.61139093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04529924 eV
energy without entropy = -89.06815362 energy(sigma->0) = -89.05291737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2671687E-05 (-0.7542228E-07)
number of electron 50.0000096 magnetization
augmentation part 2.0455660 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.08191698
-Hartree energ DENC = -2943.73006920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02646559
PAW double counting = 5301.37433223 -5239.84713477
entropy T*S EENTRO = 0.02285549
eigenvalues EBANDS = -559.60881944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04530191 eV
energy without entropy = -89.06815741 energy(sigma->0) = -89.05292041
--------------------------------------------------------------------------------------------------------
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 -79.4787 2 -79.2810 3 -80.0386 4 -79.8721 5 -93.2080
6 -93.1553 7 -93.4266 8 -92.8534 9 -39.6150 10 -39.5310
11 -39.4401 12 -39.3543 13 -40.1377 14 -40.1612 15 -39.1764
16 -39.1989 17 -39.4374 18 -44.5620
E-fermi : -5.4143 XC(G=0): -2.6368 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4209 2.00000
2 -24.0078 2.00000
3 -23.5167 2.00000
4 -22.8918 2.00000
5 -14.3724 2.00000
6 -13.3182 2.00000
7 -12.7857 2.00000
8 -11.6341 2.00000
9 -10.4476 2.00000
10 -10.0761 2.00000
11 -9.4811 2.00000
12 -9.2265 2.00000
13 -8.7575 2.00000
14 -8.6336 2.00000
15 -8.3869 2.00000
16 -8.0499 2.00000
17 -7.8496 2.00000
18 -7.3669 2.00000
19 -7.2527 2.00000
20 -6.8821 2.00000
21 -6.8008 2.00000
22 -6.2643 2.00000
23 -6.0804 2.00003
24 -5.7218 2.05192
25 -5.5647 1.95343
26 -0.5138 -0.00000
27 0.0852 0.00000
28 0.2911 0.00000
29 0.6069 0.00000
30 0.6674 0.00000
31 1.0989 0.00000
32 1.3185 0.00000
33 1.4875 0.00000
34 1.6200 0.00000
35 1.6800 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4214 2.00000
2 -24.0085 2.00000
3 -23.5171 2.00000
4 -22.8923 2.00000
5 -14.3726 2.00000
6 -13.3186 2.00000
7 -12.7861 2.00000
8 -11.6347 2.00000
9 -10.4461 2.00000
10 -10.0773 2.00000
11 -9.4821 2.00000
12 -9.2275 2.00000
13 -8.7567 2.00000
14 -8.6345 2.00000
15 -8.3870 2.00000
16 -8.0506 2.00000
17 -7.8508 2.00000
18 -7.3676 2.00000
19 -7.2541 2.00000
20 -6.8835 2.00000
21 -6.8028 2.00000
22 -6.2618 2.00000
23 -6.0816 2.00003
24 -5.7243 2.05075
25 -5.5665 1.95894
26 -0.5013 -0.00000
27 0.2487 0.00000
28 0.3073 0.00000
29 0.6007 0.00000
30 0.6608 0.00000
31 0.8874 0.00000
32 1.1211 0.00000
33 1.4810 0.00000
34 1.6157 0.00000
35 1.6914 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4214 2.00000
2 -24.0084 2.00000
3 -23.5171 2.00000
4 -22.8923 2.00000
5 -14.3717 2.00000
6 -13.3193 2.00000
7 -12.7881 2.00000
8 -11.6336 2.00000
9 -10.4424 2.00000
10 -10.0764 2.00000
11 -9.4820 2.00000
12 -9.2368 2.00000
13 -8.7569 2.00000
14 -8.6331 2.00000
15 -8.3890 2.00000
16 -8.0530 2.00000
17 -7.8497 2.00000
18 -7.3632 2.00000
19 -7.2518 2.00000
20 -6.8777 2.00000
21 -6.7985 2.00000
22 -6.2656 2.00000
23 -6.0824 2.00002
24 -5.7291 2.04855
25 -5.5614 1.94344
26 -0.4730 -0.00000
27 0.0777 0.00000
28 0.2491 0.00000
29 0.5967 0.00000
30 0.7990 0.00000
31 0.8785 0.00000
32 1.2408 0.00000
33 1.3798 0.00000
34 1.5150 0.00000
35 1.7261 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4214 2.00000
2 -24.0084 2.00000
3 -23.5171 2.00000
4 -22.8923 2.00000
5 -14.3727 2.00000
6 -13.3184 2.00000
7 -12.7861 2.00000
8 -11.6348 2.00000
9 -10.4472 2.00000
10 -10.0768 2.00000
11 -9.4818 2.00000
12 -9.2266 2.00000
13 -8.7574 2.00000
14 -8.6355 2.00000
15 -8.3865 2.00000
16 -8.0510 2.00000
17 -7.8508 2.00000
18 -7.3677 2.00000
19 -7.2526 2.00000
20 -6.8831 2.00000
21 -6.8012 2.00000
22 -6.2665 2.00000
23 -6.0812 2.00003
24 -5.7220 2.05181
25 -5.5649 1.95423
26 -0.5151 -0.00000
27 0.2018 0.00000
28 0.3103 0.00000
29 0.5222 0.00000
30 0.7795 0.00000
31 0.9975 0.00000
32 1.1854 0.00000
33 1.3725 0.00000
34 1.5215 0.00000
35 1.7036 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4214 2.00000
2 -24.0083 2.00000
3 -23.5170 2.00000
4 -22.8923 2.00000
5 -14.3716 2.00000
6 -13.3194 2.00000
7 -12.7882 2.00000
8 -11.6337 2.00000
9 -10.4407 2.00000
10 -10.0769 2.00000
11 -9.4825 2.00000
12 -9.2374 2.00000
13 -8.7555 2.00000
14 -8.6333 2.00000
15 -8.3885 2.00000
16 -8.0532 2.00000
17 -7.8505 2.00000
18 -7.3629 2.00000
19 -7.2523 2.00000
20 -6.8782 2.00000
21 -6.7998 2.00000
22 -6.2622 2.00000
23 -6.0829 2.00002
24 -5.7310 2.04767
25 -5.5628 1.94782
26 -0.4679 -0.00000
27 0.1694 0.00000
28 0.3303 0.00000
29 0.5477 0.00000
30 0.8470 0.00000
31 0.9628 0.00000
32 1.0915 0.00000
33 1.2508 0.00000
34 1.4252 0.00000
35 1.5941 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4213 2.00000
2 -24.0085 2.00000
3 -23.5171 2.00000
4 -22.8924 2.00000
5 -14.3717 2.00000
6 -13.3193 2.00000
7 -12.7881 2.00000
8 -11.6337 2.00000
9 -10.4418 2.00000
10 -10.0766 2.00000
11 -9.4822 2.00000
12 -9.2365 2.00000
13 -8.7563 2.00000
14 -8.6345 2.00000
15 -8.3881 2.00000
16 -8.0536 2.00000
17 -7.8501 2.00000
18 -7.3629 2.00000
19 -7.2510 2.00000
20 -6.8778 2.00000
21 -6.7980 2.00000
22 -6.2669 2.00000
23 -6.0825 2.00002
24 -5.7287 2.04870
25 -5.5609 1.94163
26 -0.4823 -0.00000
27 0.1084 0.00000
28 0.3339 0.00000
29 0.6264 0.00000
30 0.8615 0.00000
31 0.9062 0.00000
32 1.1343 0.00000
33 1.2971 0.00000
34 1.3890 0.00000
35 1.5306 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4214 2.00000
2 -24.0084 2.00000
3 -23.5171 2.00000
4 -22.8923 2.00000
5 -14.3726 2.00000
6 -13.3185 2.00000
7 -12.7860 2.00000
8 -11.6348 2.00000
9 -10.4456 2.00000
10 -10.0775 2.00000
11 -9.4824 2.00000
12 -9.2273 2.00000
13 -8.7560 2.00000
14 -8.6357 2.00000
15 -8.3862 2.00000
16 -8.0511 2.00000
17 -7.8514 2.00000
18 -7.3676 2.00000
19 -7.2530 2.00000
20 -6.8836 2.00000
21 -6.8026 2.00000
22 -6.2633 2.00000
23 -6.0814 2.00003
24 -5.7240 2.05088
25 -5.5660 1.95749
26 -0.5039 -0.00000
27 0.2785 0.00000
28 0.3548 0.00000
29 0.6033 0.00000
30 0.8341 0.00000
31 0.8888 0.00000
32 1.0896 0.00000
33 1.2973 0.00000
34 1.5382 0.00000
35 1.5953 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4210 2.00000
2 -24.0080 2.00000
3 -23.5167 2.00000
4 -22.8920 2.00000
5 -14.3715 2.00000
6 -13.3192 2.00000
7 -12.7878 2.00000
8 -11.6335 2.00000
9 -10.4399 2.00000
10 -10.0768 2.00000
11 -9.4825 2.00000
12 -9.2368 2.00000
13 -8.7546 2.00000
14 -8.6343 2.00000
15 -8.3873 2.00000
16 -8.0534 2.00000
17 -7.8504 2.00000
18 -7.3622 2.00000
19 -7.2508 2.00000
20 -6.8776 2.00000
21 -6.7990 2.00000
22 -6.2632 2.00000
23 -6.0822 2.00002
24 -5.7301 2.04806
25 -5.5618 1.94449
26 -0.4747 -0.00000
27 0.1814 0.00000
28 0.3738 0.00000
29 0.5641 0.00000
30 0.9434 0.00000
31 1.0448 0.00000
32 1.2011 0.00000
33 1.2347 0.00000
34 1.3369 0.00000
35 1.5783 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
13.644 -16.716 -0.050 -0.022 0.006 0.063 0.027 -0.008
-16.716 20.508 0.064 0.028 -0.008 -0.081 -0.035 0.010
-0.050 0.064 -10.216 0.012 -0.035 12.614 -0.016 0.047
-0.022 0.028 0.012 -10.214 0.062 -0.016 12.611 -0.082
0.006 -0.008 -0.035 0.062 -10.296 0.047 -0.082 12.721
0.063 -0.081 12.614 -0.016 0.047 -15.493 0.021 -0.063
0.027 -0.035 -0.016 12.611 -0.082 0.021 -15.490 0.111
-0.008 0.010 0.047 -0.082 12.721 -0.063 0.111 -15.638
total augmentation occupancy for first ion, spin component: 1
2.985 0.559 0.171 0.072 -0.019 0.069 0.029 -0.008
0.559 0.138 0.165 0.071 -0.020 0.032 0.014 -0.004
0.171 0.165 2.259 -0.019 0.067 0.284 -0.015 0.048
0.072 0.071 -0.019 2.278 -0.113 -0.015 0.286 -0.084
-0.019 -0.020 0.067 -0.113 2.428 0.048 -0.084 0.397
0.069 0.032 0.284 -0.015 0.048 0.040 -0.005 0.014
0.029 0.014 -0.015 0.286 -0.084 -0.005 0.042 -0.023
-0.008 -0.004 0.048 -0.084 0.397 0.014 -0.023 0.073
------------------------ 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 -83.95724 1240.41404 -184.37703 -110.93147 -66.69849 -659.84473
Hartree 697.25984 1609.74524 636.72996 -62.58835 -42.34241 -467.13938
E(xc) -203.73543 -202.49953 -203.78393 -0.12406 -0.28031 -0.58416
Local -1203.68527 -3386.25585 -1047.94138 168.75732 103.54117 1112.10403
n-local 13.91100 13.33591 15.17118 -2.04173 1.63106 1.73356
augment 8.20407 5.76555 8.27256 0.64196 0.27894 0.50229
Kinetic 760.46523 702.39232 765.23934 9.99755 6.35597 12.71326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0047488 -9.5692638 -3.1562538 3.7112177 2.4859447 -0.5151331
in kB -6.4163177 -15.3316576 -5.0568782 5.9460289 3.9829242 -0.8253345
external PRESSURE = -8.9349512 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.190E+03 0.632E+02 0.405E+02 -.210E+03 -.721E+02 -.267E+01 0.208E+02 0.910E+01 0.372E-03 -.285E-03 -.161E-03
-.708E+02 -.346E+02 0.137E+03 0.689E+02 0.329E+02 -.148E+03 0.167E+01 0.928E+00 0.115E+02 0.277E-03 -.715E-04 -.302E-04
0.393E+02 0.552E+02 -.146E+03 -.281E+02 -.575E+02 0.155E+03 -.110E+02 0.236E+01 -.922E+01 -.761E-04 -.257E-05 -.239E-04
0.621E+02 -.119E+03 -.872E+01 -.497E+02 0.963E+02 -.146E+01 -.125E+02 0.194E+02 0.119E+02 0.345E-03 0.244E-03 -.205E-03
0.114E+03 0.139E+03 -.178E+02 -.116E+03 -.141E+03 0.165E+02 0.250E+01 0.153E+01 0.553E+00 -.165E-03 -.125E-03 0.784E-04
-.164E+03 0.500E+02 0.417E+02 0.168E+03 -.537E+02 -.398E+02 -.385E+01 0.441E+01 -.205E+01 0.372E-03 -.263E-03 -.711E-04
0.988E+02 -.659E+02 -.138E+03 -.102E+03 0.651E+02 0.144E+03 0.357E+01 0.203E+01 -.687E+01 0.329E-04 0.476E-04 -.397E-05
-.219E+02 -.129E+03 0.579E+02 0.295E+02 0.136E+03 -.591E+02 -.755E+01 -.658E+01 0.996E+00 -.151E-04 0.525E-03 -.599E-04
0.102E+02 0.403E+02 -.282E+02 -.103E+02 -.423E+02 0.299E+02 0.359E-01 0.249E+01 -.171E+01 -.162E-04 -.493E-04 -.329E-04
0.446E+02 0.160E+02 0.265E+02 -.468E+02 -.160E+02 -.283E+02 0.236E+01 0.104E+00 0.196E+01 -.113E-04 -.381E-04 0.793E-05
-.317E+02 0.252E+02 0.340E+02 0.328E+02 -.262E+02 -.360E+02 -.137E+01 0.169E+01 0.207E+01 0.329E-04 -.580E-04 -.368E-06
-.437E+02 0.543E+01 -.280E+02 0.453E+02 -.506E+01 0.300E+02 -.192E+01 -.537E-01 -.231E+01 0.182E-04 -.290E-04 -.450E-04
0.513E+02 -.455E+01 -.156E+02 -.554E+02 0.449E+01 0.158E+02 0.340E+01 0.227E+00 -.886E-01 -.167E-04 -.203E-04 0.279E-04
-.875E+01 -.157E+02 -.498E+02 0.106E+02 0.168E+02 0.536E+02 -.158E+01 -.757E+00 -.301E+01 0.886E-05 0.266E-04 0.250E-04
0.182E+02 -.338E+02 0.250E+02 -.190E+02 0.341E+02 -.255E+02 0.167E+01 -.150E+01 0.327E+00 0.770E-04 0.681E-04 -.689E-06
-.184E+02 -.244E+02 0.386E+02 0.200E+02 0.254E+02 -.415E+02 -.115E+01 -.967E+00 0.273E+01 0.821E-05 0.987E-04 -.318E-05
-.350E+02 -.270E+02 -.249E+02 0.367E+02 0.281E+02 0.276E+02 -.158E+01 -.641E+00 -.270E+01 -.435E-04 0.601E-04 -.465E-04
0.229E+02 -.103E+03 0.177E+02 -.243E+02 0.113E+03 -.204E+02 0.842E+00 -.888E+01 0.264E+01 0.653E-04 -.107E-04 -.440E-05
-----------------------------------------------------------------------------------------------
0.291E+02 -.367E+02 -.158E+02 0.107E-13 -.426E-13 0.888E-13 -.291E+02 0.367E+02 0.158E+02 0.127E-02 0.117E-03 -.549E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70030 2.27324 4.82389 -0.257197 0.333508 0.213722
5.40417 4.77625 3.89903 -0.310394 -0.749788 0.322966
3.31726 3.75892 6.60393 0.178777 0.014682 0.132620
3.27329 6.32402 5.78695 -0.134543 -3.559053 1.724329
3.32184 2.38430 5.73606 0.131635 -0.954013 -0.781608
5.96548 3.23796 4.36641 -0.247846 0.697803 -0.102625
2.76768 5.22730 7.02656 0.583473 1.202560 -1.723374
5.09598 6.44419 4.02814 0.054778 0.075886 -0.204067
3.29660 1.15150 6.61613 0.007644 0.495397 -0.076815
2.15093 2.34856 4.78932 0.144971 0.099740 0.232001
6.65506 2.42494 3.28006 -0.348170 0.680803 0.101774
6.93073 3.30291 5.53322 -0.302597 0.318598 -0.289170
1.32077 5.14978 7.07473 -0.724733 0.162538 0.082503
3.40661 5.55509 8.27597 0.282401 0.318983 0.733027
3.81696 7.45553 3.91875 0.879695 -1.209829 -0.133723
5.67345 6.90086 2.74444 0.453532 0.068031 -0.195582
5.83246 6.78413 5.26148 0.164735 0.427326 -0.008973
3.17128 7.22572 5.54551 -0.556161 1.576828 -0.027004
-----------------------------------------------------------------------------------
total drift: -0.007295 0.003997 0.004423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0453019144 eV
energy without entropy= -89.0681574052 energy(sigma->0) = -89.05292041
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.957 0.005 4.202
2 1.230 2.933 0.004 4.166
3 1.233 2.995 0.005 4.232
4 1.236 2.965 0.008 4.210
5 0.668 0.947 0.304 1.920
6 0.662 0.905 0.272 1.840
7 0.676 0.952 0.287 1.915
8 0.676 0.900 0.190 1.766
9 0.149 0.001 0.000 0.150
10 0.150 0.001 0.000 0.151
11 0.148 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.156 0.001 0.000 0.157
14 0.157 0.001 0.000 0.158
15 0.140 0.000 0.000 0.141
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.159 0.007 0.001 0.167
--------------------------------------------------
tot 9.14 15.57 1.08 25.78
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.421
User time (sec): 159.557
System time (sec): 0.864
Elapsed time (sec): 160.629
Maximum memory used (kb): 888096.
Average memory used (kb): N/A
Minor page faults: 151633
Major page faults: 0
Voluntary context switches: 2887