iterations/neb0_image05_iter249_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 08:07:45
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 0.472 0.259 0.490- 6 1.63 5 1.65
2 0.583 0.503 0.516- 6 1.64 8 1.66
3 0.263 0.366 0.624- 5 1.63 7 1.64
4 0.171 0.604 0.528- 18 0.97 7 1.66
5 0.324 0.229 0.559- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.609 0.347 0.472- 12 1.48 11 1.49 1 1.63 2 1.64
7 0.237 0.524 0.659- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.575 0.656 0.455- 17 1.48 15 1.49 16 1.50 2 1.66
9 0.339 0.128 0.668- 5 1.49
10 0.235 0.182 0.450- 5 1.49
11 0.648 0.339 0.328- 6 1.49
12 0.715 0.289 0.558- 6 1.48
13 0.136 0.532 0.769- 7 1.50
14 0.364 0.590 0.696- 7 1.48
15 0.516 0.750 0.554- 8 1.49
16 0.483 0.652 0.336- 8 1.50
17 0.710 0.708 0.419- 8 1.48
18 0.230 0.616 0.452- 4 0.97
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)
0.471825580 0.259127850 0.490002000
0.583490630 0.502573850 0.516300440
0.263114160 0.365710370 0.623988340
0.171264380 0.603672180 0.528431050
0.324450690 0.229064680 0.558789360
0.608611780 0.346645090 0.471705000
0.237245430 0.524028880 0.658748060
0.575042770 0.656291490 0.454519030
0.339134590 0.127712020 0.667550570
0.235446570 0.182084260 0.449574460
0.648083110 0.338597240 0.327954250
0.714585410 0.289296870 0.557536490
0.135536690 0.532261500 0.769062030
0.364063660 0.590167390 0.696394140
0.515637350 0.750120920 0.554127540
0.483396900 0.651642100 0.335661720
0.709636150 0.707656640 0.419010920
0.229520190 0.615864740 0.451702780
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)
0.47182558 0.25912785 0.49000200
0.58349063 0.50257385 0.51630044
0.26311416 0.36571037 0.62398834
0.17126438 0.60367218 0.52843105
0.32445069 0.22906468 0.55878936
0.60861178 0.34664509 0.47170500
0.23724543 0.52402888 0.65874806
0.57504277 0.65629149 0.45451903
0.33913459 0.12771202 0.66755057
0.23544657 0.18208426 0.44957446
0.64808311 0.33859724 0.32795425
0.71458541 0.28929687 0.55753649
0.13553669 0.53226150 0.76906203
0.36406366 0.59016739 0.69639414
0.51563735 0.75012092 0.55412754
0.48339690 0.65164210 0.33566172
0.70963615 0.70765664 0.41901092
0.22952019 0.61586474 0.45170278
position of ions in cartesian coordinates (Angst):
4.71825580 2.59127850 4.90002000
5.83490630 5.02573850 5.16300440
2.63114160 3.65710370 6.23988340
1.71264380 6.03672180 5.28431050
3.24450690 2.29064680 5.58789360
6.08611780 3.46645090 4.71705000
2.37245430 5.24028880 6.58748060
5.75042770 6.56291490 4.54519030
3.39134590 1.27712020 6.67550570
2.35446570 1.82084260 4.49574460
6.48083110 3.38597240 3.27954250
7.14585410 2.89296870 5.57536490
1.35536690 5.32261500 7.69062030
3.64063660 5.90167390 6.96394140
5.15637350 7.50120920 5.54127540
4.83396900 6.51642100 3.35661720
7.09636150 7.07656640 4.19010920
2.29520190 6.15864740 4.51702780
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3674172E+03 (-0.1430074E+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 = 904.09756331
-Hartree energ DENC = -2699.44921568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84616549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00394236
eigenvalues EBANDS = -269.80602803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.41724543 eV
energy without entropy = 367.41330308 energy(sigma->0) = 367.41593131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3629133E+03 (-0.3483191E+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 = 904.09756331
-Hartree energ DENC = -2699.44921568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84616549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00222424
eigenvalues EBANDS = -632.71763032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.50392502 eV
energy without entropy = 4.50170079 energy(sigma->0) = 4.50318361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1000709E+03 (-0.9972143E+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 = 904.09756331
-Hartree energ DENC = -2699.44921568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84616549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720309
eigenvalues EBANDS = -732.80349662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56696243 eV
energy without entropy = -95.58416551 energy(sigma->0) = -95.57269679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4571033E+01 (-0.4558814E+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 = 904.09756331
-Hartree energ DENC = -2699.44921568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84616549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02179928
eigenvalues EBANDS = -737.37912545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13799506 eV
energy without entropy = -100.15979434 energy(sigma->0) = -100.14526149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8770280E-01 (-0.8765867E-01)
number of electron 50.0000021 magnetization
augmentation part 2.6727669 magnetization
Broyden mixing:
rms(total) = 0.22165E+01 rms(broyden)= 0.22154E+01
rms(prec ) = 0.27277E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2699.44921568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84616549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02148798
eigenvalues EBANDS = -737.46651694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22569786 eV
energy without entropy = -100.24718583 energy(sigma->0) = -100.23286052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8617123E+01 (-0.3115024E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1071622 magnetization
Broyden mixing:
rms(total) = 0.11653E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2802.17206983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60237535
PAW double counting = 3095.77272023 -3034.18161167
entropy T*S EENTRO = 0.02771312
eigenvalues EBANDS = -631.39041676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60857507 eV
energy without entropy = -91.63628819 energy(sigma->0) = -91.61781277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8202956E+00 (-0.1756917E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0233993 magnetization
Broyden mixing:
rms(total) = 0.48220E+00 rms(broyden)= 0.48214E+00
rms(prec ) = 0.58814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1323 1.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2828.01376365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67067161
PAW double counting = 4695.48777499 -4633.99606575
entropy T*S EENTRO = 0.02755664
eigenvalues EBANDS = -606.69716777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78827944 eV
energy without entropy = -90.81583607 energy(sigma->0) = -90.79746498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3776542E+00 (-0.5353321E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0445800 magnetization
Broyden mixing:
rms(total) = 0.16704E+00 rms(broyden)= 0.16703E+00
rms(prec ) = 0.22899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1939 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2843.29432477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91750806
PAW double counting = 5413.85653340 -5352.37320812
entropy T*S EENTRO = 0.02685568
eigenvalues EBANDS = -592.27670394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41062519 eV
energy without entropy = -90.43748087 energy(sigma->0) = -90.41957708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8791338E-01 (-0.1298563E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0477774 magnetization
Broyden mixing:
rms(total) = 0.43555E-01 rms(broyden)= 0.43530E-01
rms(prec ) = 0.87034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.3603 1.1112 1.1112 1.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2859.06875307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92302298
PAW double counting = 5710.91463513 -5649.48916750
entropy T*S EENTRO = 0.02568454
eigenvalues EBANDS = -577.36084841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32271181 eV
energy without entropy = -90.34839636 energy(sigma->0) = -90.33127333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7273747E-02 (-0.3884732E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0383540 magnetization
Broyden mixing:
rms(total) = 0.30809E-01 rms(broyden)= 0.30794E-01
rms(prec ) = 0.56411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
2.1973 2.1973 0.9193 1.1208 1.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2866.89901302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25395523
PAW double counting = 5744.27320536 -5682.86127626
entropy T*S EENTRO = 0.02607510
eigenvalues EBANDS = -569.84109898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31543806 eV
energy without entropy = -90.34151317 energy(sigma->0) = -90.32412977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2965100E-02 (-0.5271772E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0400448 magnetization
Broyden mixing:
rms(total) = 0.13420E-01 rms(broyden)= 0.13415E-01
rms(prec ) = 0.35076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
2.3571 2.3571 1.1969 1.1969 0.9462 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2868.54155560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23707286
PAW double counting = 5698.82406365 -5637.38397024
entropy T*S EENTRO = 0.02537974
eigenvalues EBANDS = -568.21210808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31840316 eV
energy without entropy = -90.34378291 energy(sigma->0) = -90.32686308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3101093E-02 (-0.6148637E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0447412 magnetization
Broyden mixing:
rms(total) = 0.13601E-01 rms(broyden)= 0.13592E-01
rms(prec ) = 0.26038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.7148 2.4410 1.0732 1.0732 0.8792 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2870.78532869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28426140
PAW double counting = 5686.74221711 -5625.28542872
entropy T*S EENTRO = 0.02541925
eigenvalues EBANDS = -566.03535910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32150426 eV
energy without entropy = -90.34692351 energy(sigma->0) = -90.32997734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1836592E-02 (-0.1932095E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0418116 magnetization
Broyden mixing:
rms(total) = 0.74260E-02 rms(broyden)= 0.74238E-02
rms(prec ) = 0.16763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
3.1058 2.6189 1.7213 1.0722 1.0722 1.0377 1.0377 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2872.48632426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33141709
PAW double counting = 5688.47388655 -5627.02043627
entropy T*S EENTRO = 0.02546869
eigenvalues EBANDS = -564.38006714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32334085 eV
energy without entropy = -90.34880954 energy(sigma->0) = -90.33183041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4667985E-02 (-0.1460098E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0411985 magnetization
Broyden mixing:
rms(total) = 0.51695E-02 rms(broyden)= 0.51661E-02
rms(prec ) = 0.91403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
4.2511 2.5167 2.3394 1.1270 1.1270 0.9493 0.9493 1.0043 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2873.95921894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34419366
PAW double counting = 5687.96714070 -5626.50887560
entropy T*S EENTRO = 0.02545415
eigenvalues EBANDS = -562.92941729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32800883 eV
energy without entropy = -90.35346298 energy(sigma->0) = -90.33649355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2102514E-02 (-0.2736167E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0407833 magnetization
Broyden mixing:
rms(total) = 0.43466E-02 rms(broyden)= 0.43460E-02
rms(prec ) = 0.67753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7562
5.1031 2.6367 2.2694 1.1196 1.1196 1.1819 1.1819 1.1256 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.52493563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35491882
PAW double counting = 5690.40641463 -5628.94988854
entropy T*S EENTRO = 0.02542056
eigenvalues EBANDS = -562.37475568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33011135 eV
energy without entropy = -90.35553190 energy(sigma->0) = -90.33858487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2049268E-02 (-0.7492798E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0420065 magnetization
Broyden mixing:
rms(total) = 0.32844E-02 rms(broyden)= 0.32803E-02
rms(prec ) = 0.47434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
5.7763 2.7090 2.3911 1.6000 1.0578 1.0578 1.1253 1.1253 0.9122 0.8677
0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.49795083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33965881
PAW double counting = 5684.30403334 -5622.84558941
entropy T*S EENTRO = 0.02539353
eigenvalues EBANDS = -562.39042055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33216062 eV
energy without entropy = -90.35755414 energy(sigma->0) = -90.34062512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6190782E-03 (-0.9914800E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0418774 magnetization
Broyden mixing:
rms(total) = 0.24493E-02 rms(broyden)= 0.24491E-02
rms(prec ) = 0.33937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8150
6.3079 2.8404 2.1903 2.1903 1.1143 1.1143 1.0955 1.0955 0.9998 0.9998
1.0073 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.54004097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33936253
PAW double counting = 5686.20936930 -5624.75160576
entropy T*S EENTRO = 0.02540532
eigenvalues EBANDS = -562.34798460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33277969 eV
energy without entropy = -90.35818501 energy(sigma->0) = -90.34124813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5051788E-03 (-0.1715984E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0416701 magnetization
Broyden mixing:
rms(total) = 0.10021E-02 rms(broyden)= 0.99855E-03
rms(prec ) = 0.15188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
6.9650 3.4722 2.5582 2.0600 1.1115 1.1115 1.3899 1.0615 1.0615 0.9863
0.9863 0.8077 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.53332447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33677294
PAW double counting = 5686.23292429 -5624.77484411
entropy T*S EENTRO = 0.02546702
eigenvalues EBANDS = -562.35299504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33328487 eV
energy without entropy = -90.35875189 energy(sigma->0) = -90.34177388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2213538E-03 (-0.2065288E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0415853 magnetization
Broyden mixing:
rms(total) = 0.55864E-03 rms(broyden)= 0.55830E-03
rms(prec ) = 0.81877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.5156 3.7326 2.5461 2.2388 1.6645 1.1105 1.1105 1.0926 1.0926 1.0003
1.0003 1.0486 0.9343 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.57117552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33892131
PAW double counting = 5688.23524398 -5626.77743507
entropy T*S EENTRO = 0.02543253
eigenvalues EBANDS = -562.31720796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33350623 eV
energy without entropy = -90.35893875 energy(sigma->0) = -90.34198374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1081966E-03 (-0.2079484E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0414733 magnetization
Broyden mixing:
rms(total) = 0.31102E-03 rms(broyden)= 0.31037E-03
rms(prec ) = 0.46267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
7.6824 4.1940 2.6335 2.4351 1.9047 1.1016 1.1016 1.2875 1.0620 1.0620
1.0017 1.0017 0.8641 0.8641 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.55649655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33856623
PAW double counting = 5688.41911126 -5626.96126175
entropy T*S EENTRO = 0.02544683
eigenvalues EBANDS = -562.33169495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33361442 eV
energy without entropy = -90.35906126 energy(sigma->0) = -90.34209670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4280423E-04 (-0.4729849E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0414783 magnetization
Broyden mixing:
rms(total) = 0.23469E-03 rms(broyden)= 0.23465E-03
rms(prec ) = 0.31184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9231
7.8124 4.3872 2.6192 2.6192 1.8089 1.1034 1.1034 1.4865 1.0850 1.0850
1.0684 1.0684 0.9644 0.8918 0.8918 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.54776894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33813326
PAW double counting = 5688.07199504 -5626.61390450
entropy T*S EENTRO = 0.02544451
eigenvalues EBANDS = -562.34027111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33365723 eV
energy without entropy = -90.35910174 energy(sigma->0) = -90.34213873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1001551E-04 (-0.2234426E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0415120 magnetization
Broyden mixing:
rms(total) = 0.14142E-03 rms(broyden)= 0.14130E-03
rms(prec ) = 0.18416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.9215 4.7574 2.6716 2.6716 2.1070 2.1070 1.1013 1.1013 1.3177 1.0642
1.0642 1.0533 1.0533 0.9039 0.9039 0.9244 0.7658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.54256606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33782035
PAW double counting = 5687.67082668 -5626.21268825
entropy T*S EENTRO = 0.02544431
eigenvalues EBANDS = -562.34521877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33366724 eV
energy without entropy = -90.35911155 energy(sigma->0) = -90.34214868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.3652561E-05 (-0.1618522E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0415120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09756331
-Hartree energ DENC = -2874.54431075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33791052
PAW double counting = 5687.47525715 -5626.01720631
entropy T*S EENTRO = 0.02544634
eigenvalues EBANDS = -562.34348235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33367090 eV
energy without entropy = -90.35911723 energy(sigma->0) = -90.34215301
--------------------------------------------------------------------------------------------------------
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 -79.7484 2 -79.7874 3 -79.6082 4 -79.3986 5 -93.1947
6 -93.1718 7 -92.8327 8 -92.9085 9 -39.7470 10 -39.7354
11 -39.7258 12 -39.7480 13 -39.3635 14 -39.3850 15 -39.8047
16 -39.8734 17 -39.9018 18 -43.7787
E-fermi : -5.8041 XC(G=0): -2.6418 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1781 2.00000
2 -23.9302 2.00000
3 -23.6377 2.00000
4 -23.3088 2.00000
5 -14.1294 2.00000
6 -13.4230 2.00000
7 -12.4972 2.00000
8 -11.5697 2.00000
9 -10.5820 2.00000
10 -9.6908 2.00000
11 -9.5898 2.00000
12 -9.2657 2.00000
13 -8.9248 2.00000
14 -8.7608 2.00000
15 -8.4441 2.00000
16 -8.0532 2.00000
17 -7.8193 2.00000
18 -7.7151 2.00000
19 -7.2352 2.00000
20 -6.8620 2.00000
21 -6.7099 2.00000
22 -6.5849 2.00000
23 -6.2915 2.00306
24 -6.0033 2.04940
25 -5.9532 1.94938
26 -0.0960 0.00000
27 0.0771 0.00000
28 0.3527 0.00000
29 0.5877 0.00000
30 0.6764 0.00000
31 1.3241 0.00000
32 1.4037 0.00000
33 1.5439 0.00000
34 1.6914 0.00000
35 1.7630 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1785 2.00000
2 -23.9308 2.00000
3 -23.6382 2.00000
4 -23.3093 2.00000
5 -14.1296 2.00000
6 -13.4234 2.00000
7 -12.4978 2.00000
8 -11.5696 2.00000
9 -10.5830 2.00000
10 -9.6897 2.00000
11 -9.5890 2.00000
12 -9.2653 2.00000
13 -8.9293 2.00000
14 -8.7620 2.00000
15 -8.4438 2.00000
16 -8.0586 2.00000
17 -7.8168 2.00000
18 -7.7108 2.00000
19 -7.2374 2.00000
20 -6.8653 2.00000
21 -6.7100 2.00000
22 -6.5870 2.00000
23 -6.2924 2.00300
24 -6.0031 2.04920
25 -5.9553 1.95572
26 -0.0213 0.00000
27 0.2321 0.00000
28 0.3371 0.00000
29 0.5716 0.00000
30 0.8289 0.00000
31 0.9167 0.00000
32 1.2522 0.00000
33 1.5573 0.00000
34 1.6185 0.00000
35 1.7079 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1785 2.00000
2 -23.9306 2.00000
3 -23.6383 2.00000
4 -23.3093 2.00000
5 -14.1292 2.00000
6 -13.4235 2.00000
7 -12.4986 2.00000
8 -11.5697 2.00000
9 -10.5784 2.00000
10 -9.6990 2.00000
11 -9.5876 2.00000
12 -9.2650 2.00000
13 -8.9226 2.00000
14 -8.7624 2.00000
15 -8.4474 2.00000
16 -8.0596 2.00000
17 -7.8196 2.00000
18 -7.7115 2.00000
19 -7.2355 2.00000
20 -6.8578 2.00000
21 -6.7146 2.00000
22 -6.5842 2.00000
23 -6.2945 2.00286
24 -6.0027 2.04871
25 -5.9506 1.94150
26 -0.0763 0.00000
27 0.1529 0.00000
28 0.5263 0.00000
29 0.5407 0.00000
30 0.6459 0.00000
31 1.0341 0.00000
32 1.3372 0.00000
33 1.4762 0.00000
34 1.6268 0.00000
35 1.7252 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1786 2.00000
2 -23.9307 2.00000
3 -23.6382 2.00000
4 -23.3093 2.00000
5 -14.1296 2.00000
6 -13.4232 2.00000
7 -12.4977 2.00000
8 -11.5703 2.00000
9 -10.5823 2.00000
10 -9.6911 2.00000
11 -9.5902 2.00000
12 -9.2661 2.00000
13 -8.9253 2.00000
14 -8.7614 2.00000
15 -8.4447 2.00000
16 -8.0538 2.00000
17 -7.8199 2.00000
18 -7.7158 2.00000
19 -7.2358 2.00000
20 -6.8629 2.00000
21 -6.7104 2.00000
22 -6.5858 2.00000
23 -6.2923 2.00300
24 -6.0041 2.05019
25 -5.9540 1.95187
26 -0.0969 0.00000
27 0.0890 0.00000
28 0.4726 0.00000
29 0.6614 0.00000
30 0.7264 0.00000
31 0.9467 0.00000
32 1.3867 0.00000
33 1.4873 0.00000
34 1.6329 0.00000
35 1.6958 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1784 2.00000
2 -23.9307 2.00000
3 -23.6383 2.00000
4 -23.3092 2.00000
5 -14.1292 2.00000
6 -13.4236 2.00000
7 -12.4986 2.00000
8 -11.5692 2.00000
9 -10.5790 2.00000
10 -9.6974 2.00000
11 -9.5864 2.00000
12 -9.2643 2.00000
13 -8.9265 2.00000
14 -8.7631 2.00000
15 -8.4463 2.00000
16 -8.0645 2.00000
17 -7.8166 2.00000
18 -7.7065 2.00000
19 -7.2370 2.00000
20 -6.8600 2.00000
21 -6.7140 2.00000
22 -6.5854 2.00000
23 -6.2947 2.00285
24 -6.0014 2.04736
25 -5.9523 1.94681
26 0.0045 0.00000
27 0.2643 0.00000
28 0.4865 0.00000
29 0.6244 0.00000
30 0.7128 0.00000
31 1.0410 0.00000
32 1.2275 0.00000
33 1.2828 0.00000
34 1.4049 0.00000
35 1.5632 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1784 2.00000
2 -23.9307 2.00000
3 -23.6382 2.00000
4 -23.3094 2.00000
5 -14.1292 2.00000
6 -13.4236 2.00000
7 -12.4986 2.00000
8 -11.5698 2.00000
9 -10.5783 2.00000
10 -9.6989 2.00000
11 -9.5876 2.00000
12 -9.2649 2.00000
13 -8.9226 2.00000
14 -8.7625 2.00000
15 -8.4474 2.00000
16 -8.0595 2.00000
17 -7.8195 2.00000
18 -7.7113 2.00000
19 -7.2355 2.00000
20 -6.8578 2.00000
21 -6.7142 2.00000
22 -6.5843 2.00000
23 -6.2947 2.00285
24 -6.0025 2.04859
25 -5.9507 1.94158
26 -0.0755 0.00000
27 0.1319 0.00000
28 0.5441 0.00000
29 0.7190 0.00000
30 0.8206 0.00000
31 0.9934 0.00000
32 1.1067 0.00000
33 1.3649 0.00000
34 1.4145 0.00000
35 1.6009 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1784 2.00000
2 -23.9309 2.00000
3 -23.6381 2.00000
4 -23.3093 2.00000
5 -14.1296 2.00000
6 -13.4234 2.00000
7 -12.4977 2.00000
8 -11.5696 2.00000
9 -10.5829 2.00000
10 -9.6897 2.00000
11 -9.5890 2.00000
12 -9.2653 2.00000
13 -8.9292 2.00000
14 -8.7621 2.00000
15 -8.4439 2.00000
16 -8.0586 2.00000
17 -7.8168 2.00000
18 -7.7106 2.00000
19 -7.2373 2.00000
20 -6.8655 2.00000
21 -6.7098 2.00000
22 -6.5868 2.00000
23 -6.2924 2.00300
24 -6.0030 2.04906
25 -5.9553 1.95570
26 -0.0226 0.00000
27 0.2009 0.00000
28 0.4669 0.00000
29 0.5940 0.00000
30 0.9347 0.00000
31 1.0107 0.00000
32 1.0953 0.00000
33 1.2978 0.00000
34 1.5255 0.00000
35 1.6252 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1780 2.00000
2 -23.9303 2.00000
3 -23.6379 2.00000
4 -23.3089 2.00000
5 -14.1291 2.00000
6 -13.4235 2.00000
7 -12.4984 2.00000
8 -11.5688 2.00000
9 -10.5786 2.00000
10 -9.6971 2.00000
11 -9.5862 2.00000
12 -9.2639 2.00000
13 -8.9263 2.00000
14 -8.7627 2.00000
15 -8.4462 2.00000
16 -8.0640 2.00000
17 -7.8159 2.00000
18 -7.7060 2.00000
19 -7.2364 2.00000
20 -6.8597 2.00000
21 -6.7130 2.00000
22 -6.5849 2.00000
23 -6.2941 2.00289
24 -6.0010 2.04682
25 -5.9516 1.94461
26 0.0107 0.00000
27 0.2107 0.00000
28 0.5264 0.00000
29 0.7410 0.00000
30 0.9128 0.00000
31 1.0638 0.00000
32 1.1588 0.00000
33 1.2335 0.00000
34 1.2736 0.00000
35 1.5002 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
13.691 -16.777 -0.028 -0.024 0.002 0.036 0.030 -0.002
-16.777 20.587 0.036 0.030 -0.002 -0.045 -0.038 0.002
-0.028 0.036 -10.264 0.012 -0.056 12.682 -0.015 0.075
-0.024 0.030 0.012 -10.249 0.042 -0.015 12.660 -0.057
0.002 -0.002 -0.056 0.042 -10.367 0.075 -0.057 12.819
0.036 -0.045 12.682 -0.015 0.075 -15.588 0.021 -0.100
0.030 -0.038 -0.015 12.660 -0.057 0.021 -15.559 0.076
-0.002 0.002 0.075 -0.057 12.819 -0.100 0.076 -15.772
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.102 0.079 -0.004 0.041 0.032 -0.002
0.575 0.139 0.091 0.077 -0.006 0.018 0.015 -0.001
0.102 0.091 2.275 -0.025 0.112 0.285 -0.016 0.076
0.079 0.077 -0.025 2.249 -0.082 -0.016 0.263 -0.058
-0.004 -0.006 0.112 -0.082 2.491 0.076 -0.058 0.428
0.041 0.018 0.285 -0.016 0.076 0.040 -0.005 0.022
0.032 0.015 -0.016 0.263 -0.058 -0.005 0.035 -0.016
-0.002 -0.001 0.076 -0.058 0.428 0.022 -0.016 0.082
------------------------ 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 678.19712 954.21277 -728.31431 -61.70285 -46.91124 -364.29235
Hartree 1350.82007 1396.85655 126.86984 -41.61898 -27.93666 -243.06537
E(xc) -204.08790 -203.51613 -204.25914 -0.06299 -0.06114 -0.38691
Local -2611.10755 -2911.40197 18.17980 101.45820 71.24175 589.63500
n-local 16.20784 16.32297 16.53771 0.59552 -0.10858 0.31072
augment 7.51760 6.98325 7.28832 -0.00305 0.22154 0.91667
Kinetic 752.00489 729.37036 752.65308 1.25082 3.45082 17.14787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9148766 -3.6391564 -3.5116507 -0.0833254 -0.1035037 0.2656236
in kB -4.6701493 -5.8305738 -5.6262872 -0.1335021 -0.1658313 0.4255761
external PRESSURE = -5.3756701 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
-----------------------------------------------------------------------------------------------
-.438E+02 0.160E+03 0.787E+02 0.443E+02 -.171E+03 -.884E+02 -.899E+00 0.114E+02 0.983E+01 -.132E-03 0.392E-03 0.542E-03
-.956E+02 -.716E+02 -.561E+02 0.925E+02 0.724E+02 0.769E+02 0.323E+01 -.589E+00 -.208E+02 0.437E-04 -.190E-03 0.740E-03
0.105E+03 0.682E+02 -.104E+03 -.113E+03 -.716E+02 0.110E+03 0.763E+01 0.328E+01 -.616E+01 -.115E-04 -.488E-04 0.430E-03
0.153E+03 -.132E+03 0.634E+02 -.190E+03 0.142E+03 -.565E+02 0.370E+02 -.102E+02 -.671E+01 0.125E-02 -.460E-03 0.220E-03
0.735E+02 0.162E+03 -.727E+01 -.755E+02 -.165E+03 0.726E+01 0.228E+01 0.284E+01 -.261E-01 -.111E-02 0.456E-03 0.937E-03
-.149E+03 0.690E+02 0.583E+02 0.153E+03 -.704E+02 -.595E+02 -.329E+01 0.126E+01 0.111E+01 0.601E-03 0.139E-02 0.296E-03
0.283E+02 -.741E+02 -.143E+03 -.272E+02 0.772E+02 0.145E+03 -.149E+01 -.293E+01 -.216E+01 0.547E-03 -.963E-03 0.520E-03
-.347E+02 -.141E+03 0.581E+02 0.344E+02 0.145E+03 -.595E+02 0.861E-01 -.350E+01 0.145E+01 -.108E-03 -.724E-03 0.418E-03
0.246E+01 0.395E+02 -.339E+02 -.213E+01 -.415E+02 0.361E+02 -.296E+00 0.213E+01 -.230E+01 -.548E-04 0.154E-04 0.807E-04
0.322E+02 0.280E+02 0.326E+02 -.341E+02 -.290E+02 -.350E+02 0.192E+01 0.997E+00 0.236E+01 -.134E-04 0.309E-04 0.761E-04
-.237E+02 0.105E+02 0.481E+02 0.245E+02 -.107E+02 -.511E+02 -.836E+00 0.207E+00 0.302E+01 0.210E-04 0.663E-04 -.184E-04
-.407E+02 0.234E+02 -.207E+02 0.431E+02 -.247E+02 0.227E+02 -.232E+01 0.126E+01 -.186E+01 0.580E-05 0.113E-03 0.486E-04
0.300E+02 -.865E+01 -.435E+02 -.319E+02 0.881E+01 0.454E+02 0.210E+01 -.178E+00 -.229E+01 0.414E-04 -.472E-04 0.540E-04
-.224E+02 -.286E+02 -.344E+02 0.253E+02 0.300E+02 0.353E+02 -.274E+01 -.147E+01 -.820E+00 0.195E-04 -.358E-04 0.402E-04
0.246E+01 -.361E+02 -.193E+02 -.369E+01 0.380E+02 0.214E+02 0.124E+01 -.199E+01 -.208E+01 -.441E-04 -.232E-04 0.510E-04
0.130E+02 -.164E+02 0.414E+02 -.147E+02 0.164E+02 -.438E+02 0.183E+01 0.898E-01 0.239E+01 -.349E-04 -.109E-04 -.681E-05
-.333E+02 -.245E+02 0.148E+02 0.363E+02 0.256E+02 -.157E+02 -.288E+01 -.112E+01 0.728E+00 -.395E-04 -.474E-04 0.171E-04
-.338E+02 -.282E+02 0.843E+02 0.385E+02 0.295E+02 -.909E+02 -.474E+01 -.116E+01 0.665E+01 0.430E-03 0.316E-04 -.405E-03
-----------------------------------------------------------------------------------------------
-.378E+02 -.337E+00 0.176E+02 -.426E-13 0.121E-12 0.284E-13 0.378E+02 0.364E+00 -.176E+02 0.141E-02 -.515E-04 0.404E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71826 2.59128 4.90002 -0.302815 -0.179256 0.144804
5.83491 5.02574 5.16300 0.094585 0.270466 -0.018753
2.63114 3.65710 6.23988 0.022877 -0.180224 0.079623
1.71264 6.03672 5.28431 -0.005737 -0.158201 0.153393
3.24451 2.29065 5.58789 0.273574 0.326656 -0.029167
6.08612 3.46645 4.71705 0.013655 -0.093144 -0.114128
2.37245 5.24029 6.58748 -0.456632 0.205134 0.021488
5.75043 6.56291 4.54519 -0.240699 -0.074992 0.051446
3.39135 1.27712 6.67551 0.032165 0.049695 -0.101159
2.35447 1.82084 4.49574 -0.036158 -0.051959 0.000467
6.48083 3.38597 3.27954 -0.039452 0.062620 0.008660
7.14585 2.89297 5.57536 0.084100 -0.024695 0.134860
1.35537 5.32261 7.69062 0.171503 -0.028432 -0.307390
3.64064 5.90167 6.96394 0.174456 -0.087281 0.086291
5.15637 7.50121 5.54128 0.010065 -0.137307 0.057730
4.83397 6.51642 3.35662 0.118245 0.076041 -0.023661
7.09636 7.07657 4.19011 0.105848 -0.048151 -0.138728
2.29520 6.15865 4.51703 -0.019579 0.073029 -0.005776
-----------------------------------------------------------------------------------
total drift: -0.009634 0.026277 0.007787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3336708953 eV
energy without entropy= -90.3591172313 energy(sigma->0) = -90.34215301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.977 0.004 4.215
2 1.236 2.967 0.005 4.208
3 1.231 2.986 0.004 4.222
4 1.246 2.940 0.011 4.197
5 0.669 0.948 0.306 1.923
6 0.671 0.962 0.312 1.946
7 0.672 0.956 0.297 1.926
8 0.687 0.976 0.199 1.862
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
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): 157.761
User time (sec): 156.917
System time (sec): 0.844
Elapsed time (sec): 157.981
Maximum memory used (kb): 895500.
Average memory used (kb): N/A
Minor page faults: 157621
Major page faults: 0
Voluntary context switches: 2904